Gaussian 09 GINC-KIMIK2072 CBGUSER 000278187 EM64L-G09RevD.01 25-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 262.11219999999986 0 1 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29050.inp" -scrdir="/scratch/" chk=000278187.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 000278187 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 19 19 19 13 14 11 26 12 27 15 29 16 17 18 13 16 17 16 18 19 17 18 28 12 13 20 14 21 22 15 23 24 25 30 31 32 1.4261 1.4676 1.4132 0.9831 1.4217 0.984 1.4279 0.9842 1.2103 1.2104 1.2088 1.5015 1.4336 1.4345 1.426 1.4218 1.4913 1.4183 1.4248 1.0343 1.5572 1.5567 1.1173 1.5452 1.1101 1.1241 1.5291 1.1178 1.1058 1.11 1.106 1.1065 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 15 13 13 16 16 16 18 17 17 18 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 8 8 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 8 6 6 8 7 7 9 9 9 9 30 30 31 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 26 27 29 16 17 17 18 19 19 18 28 28 12 13 20 13 20 20 11 14 21 14 21 21 8 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 8 9 9 8 10 10 9 10 10 30 31 32 31 32 32 110.8542 112.2262 110.4825 109.9487 120.6022 115.8098 123.1671 125.132 117.3791 117.4813 125.5633 117.1975 117.2367 112.6269 111.0122 103.3824 104.5292 111.6218 113.9261 112.3346 105.7477 109.0614 104.1317 111.4673 113.9592 108.2287 107.4654 105.3796 114.1592 107.7741 113.3671 104.4612 105.1466 107.7693 115.1178 111.0974 112.4736 110.3174 109.6241 103.0415 111.8321 111.194 110.4842 122.5816 121.5021 115.9009 122.8621 121.3859 115.7433 124.0657 121.4534 114.481 110.0867 110.1587 110.3151 108.9283 108.7413 108.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 19 19 16 16 19 19 16 16 16 18 18 18 18 18 28 28 17 17 28 28 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 11 22 12 15 23 12 13 20 11 14 21 14 24 25 1 11 22 1 11 22 5 9 5 9 6 10 6 10 5 8 5 8 7 10 7 10 30 31 32 30 31 32 6 8 6 8 7 9 7 9 3 14 21 3 14 21 3 14 21 1 8 22 1 8 22 1 8 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 108.7456 -14.9888 -136.1721 27.8697 149.4678 -90.3597 -59.1037 57.7204 -179.7349 60.8023 173.7628 -63.2923 -63.3573 60.218 177.8606 -68.5279 51.0792 177.9691 104.2574 -136.1354 -9.2456 -9.2133 172.1962 178.549 -0.0415 8.2144 -172.8426 -179.2051 -0.2622 -178.9774 -0.3703 -0.0132 178.5938 -178.9678 1.0187 2.069 -177.9444 151.2234 31.0791 -88.7649 -29.7315 -149.8758 90.2802 179.9936 1.0338 -0.6034 -179.5633 178.6089 -1.378 -0.7938 179.2193 -105.4335 140.6123 17.3149 133.9479 19.9936 -103.3038 10.348 -103.6063 133.0963 -125.7166 114.2475 -9.6885 -4.0285 -124.0644 111.9996 118.073 -1.9629 -125.8989 -147.3128 97.9204 -31.3802 -28.748 -143.5148 87.1846 92.9106 -21.8562 -151.1567 83.2311 -39.0539 -163.0874 -162.3983 75.3167 -48.7168 -33.778 -156.063 79.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8844 LenP2D= 28916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.92D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00254 0.00302 0.00511 0.00612 0.00863 0.01020 0.01054 0.01107 0.01355 0.01386 0.01409 0.01457 0.01733 0.03000 0.03348 0.03893 0.04103 0.04482 0.04807 0.04926 0.05134 0.05163 0.05362 0.05760 0.05924 0.06129 0.06191 0.06339 0.07358 0.07477 0.08067 0.08792 0.10582 0.11849 0.12690 0.13843 0.15017 0.15576 0.15773 0.15927 0.16004 0.16524 0.16939 0.18024 0.18234 0.19713 0.20579 0.21951 0.23478 0.23971 0.24972 0.24992 0.25008 0.25040 0.25314 0.26325 0.26976 0.28665 0.29927 0.30418 0.31325 0.31858 0.32096 0.32481 0.32724 0.32935 0.33010 0.33114 0.33419 0.33656 0.33778 0.34862 0.37729 0.38709 0.38835 0.39463 0.41546 0.41880 0.42208 0.42244 0.43486 0.43891 0.44607 0.50639 0.50741 0.50930 0.82711 0.99653 1.00289 RFO step: Lambda=-4.67575721D-08. 1 2 0.00060852 0.00000028 0.00000026 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.77250 2.85113 2.75682 1.87567 2.74470 1.87304 2.76583 1.87438 2.37368 2.37240 2.37018 2.80780 2.68220 2.68404 2.67195 2.66977 2.80131 2.64834 2.65884 1.93312 2.92828 2.94217 2.07763 2.90279 2.11021 2.08860 2.88139 2.08674 2.10141 2.08322 2.07701 2.08139 2.08188 1.89984 1.92163 1.90104 1.87740 2.07581 2.04165 2.16297 2.17438 2.03761 2.07119 2.22725 2.02830 2.02760 1.99855 1.99687 1.82602 1.79580 1.89685 1.95154 1.98993 1.91712 1.93896 1.79576 1.89712 1.91952 1.93602 1.86666 1.88944 2.01323 1.81404 1.94216 1.79695 1.85689 1.89744 2.02666 1.92523 1.94923 1.94416 1.94049 1.84754 1.91081 1.91290 1.90673 2.13705 2.11892 2.02722 2.16141 2.13232 1.98944 2.16651 2.13175 1.98493 1.87691 1.91705 1.91974 1.92811 1.92601 1.89615 2.11840 -0.09059 -2.18502 0.48207 2.62160 -1.55993 -1.12988 0.93725 3.07870 0.99311 2.99780 -1.15767 -0.94725 1.18915 -3.02533 -1.08748 1.03788 -3.11438 1.97764 -2.18019 -0.04927 -0.08020 3.06337 -3.13964 0.00393 0.06856 -3.07767 3.12948 -0.01675 -3.13228 0.00736 0.00578 -3.13777 3.13570 -0.00405 -0.00230 3.14114 3.12285 1.02385 -1.06233 -0.02207 -2.12107 2.07594 -3.12479 0.02135 0.00771 -3.12933 3.13180 -0.01160 -0.00070 3.13908 -1.41148 2.79663 0.76187 2.69402 0.61895 -1.41582 0.62278 -1.45229 2.79613 -2.51178 1.60915 -0.45150 -0.33299 -2.49524 1.72729 1.69960 -0.46266 -2.52331 -2.80168 1.46030 -0.77949 -0.67649 -2.69769 1.34570 1.34225 -0.67895 -2.91875 1.08207 -1.07134 3.12074 3.06935 0.91594 -1.17516 -0.98583 -3.13924 1.05284 0.00004 -0.00003 0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00002 -0.00005 -0.00001 0.00009 0.00000 0.00008 0.00003 0.00002 0.00005 0.00004 -0.00014 0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00001 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-0.00031 -0.00002 0.00012 0.00003 -0.00011 0.00003 -0.00006 -0.00001 0.00013 0.00005 0.00022 0.00024 0.00025 0.00023 0.00025 0.00026 0.00028 0.00030 0.00031 -0.00081 -0.00077 -0.00074 -0.00075 -0.00070 -0.00067 -0.00076 -0.00071 -0.00068 0.00009 -0.00011 0.00007 0.00000 0.00014 0.00000 -0.00007 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00008 -0.00002 0.00001 0.00011 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00008 0.00005 -0.00022 -0.00003 0.00003 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00002 0.00001 0.00008 0.00003 0.00005 -0.00011 0.00001 0.00010 -0.00007 0.00003 -0.00010 -0.00003 0.00001 0.00006 0.00010 -0.00004 0.00005 0.00009 0.00005 -0.00005 -0.00012 0.00000 -0.00007 -0.00002 -0.00014 0.00009 0.00011 0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00018 -0.00001 0.00007 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-0.00051 -0.00039 -0.00064 0.00026 0.00052 0.00029 0.00006 0.00031 0.00008 0.00028 0.00053 0.00030 0.00032 0.00022 0.00038 0.00039 0.00030 0.00046 0.00042 0.00032 0.00048 -0.00090 -0.00084 -0.00097 -0.00074 -0.00069 -0.00082 -0.00097 -0.00091 -0.00104 2.77271 2.85099 2.75684 1.87566 2.74493 1.87304 2.76583 1.87439 2.37371 2.37245 2.37023 2.80762 2.68224 2.68403 2.67193 2.66972 2.80127 2.64833 2.65883 1.93312 2.92832 2.94222 2.07760 2.90263 2.11017 2.08863 2.88151 2.08674 2.10140 2.08323 2.07702 2.08138 2.08190 1.89989 1.92172 1.90104 1.87722 2.07575 2.04175 2.16294 2.17436 2.03759 2.07122 2.22724 2.02833 2.02759 1.99843 1.99681 1.82603 1.79578 1.89704 1.95157 1.99000 1.91690 1.93891 1.79595 1.89699 1.91971 1.93573 1.86665 1.88950 2.01343 1.81416 1.94207 1.79708 1.85692 1.89748 2.02661 1.92510 1.94923 1.94407 1.94043 1.84749 1.91092 1.91296 1.90675 2.13698 2.11896 2.02724 2.16138 2.13233 1.98946 2.16650 2.13173 1.98496 1.87690 1.91705 1.91969 1.92827 1.92595 1.89611 2.11870 -0.09034 -2.18469 0.48164 2.62120 -1.56030 -1.12971 0.93725 3.07870 0.99454 2.99936 -1.15607 -0.94602 1.19042 -3.02410 -1.08770 1.03756 -3.11461 1.97752 -2.18041 -0.04940 -0.08032 3.06302 -3.13987 0.00347 0.06881 -3.07749 3.12983 -0.01647 -3.13221 0.00765 0.00593 -3.13739 3.13602 -0.00402 -0.00207 3.14108 3.12259 1.02341 -1.06269 -0.02223 -2.12142 2.07566 -3.12477 0.02144 0.00754 -3.12943 3.13128 -0.01183 -0.00103 3.13904 -1.41204 2.79619 0.76117 2.69362 0.61867 -1.41635 0.62228 -1.45268 2.79549 -2.51152 1.60967 -0.45122 -0.33293 -2.49493 1.72737 1.69988 -0.46212 -2.52301 -2.80136 1.46053 -0.77911 -0.67610 -2.69740 1.34615 1.34267 -0.67863 -2.91827 1.08117 -1.07218 3.11977 3.06861 0.91526 -1.17598 -0.98679 -3.14015 1.05180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.002342 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097925e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 19 19 19 13 14 11 26 12 27 15 29 16 17 18 13 16 17 16 18 19 17 18 28 12 13 20 14 21 22 15 23 24 25 30 31 32 1.4671 1.5088 1.4588 0.9926 1.4524 0.9912 1.4636 0.9919 1.2561 1.2554 1.2542 1.4858 1.4194 1.4203 1.4139 1.4128 1.4824 1.4014 1.407 1.023 1.5496 1.5569 1.0994 1.5361 1.1167 1.1052 1.5248 1.1043 1.112 1.1024 1.0991 1.1014 1.1017 -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 = 0.0 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 13 11 12 15 13 13 16 16 16 18 17 17 18 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 8 8 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 8 6 6 8 7 7 9 9 9 9 30 30 31 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 26 27 29 16 17 17 18 19 19 18 28 28 12 13 20 13 20 20 11 14 21 14 21 21 8 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 8 9 9 8 10 10 9 10 10 30 31 32 31 32 32 108.853 110.1012 108.9216 107.5673 118.9354 116.9781 123.929 124.5828 116.7462 118.6707 127.6121 116.2129 116.1731 114.5087 114.412 104.6234 102.8918 108.6815 111.8151 114.0148 109.8431 111.0945 102.8896 108.6969 109.9804 110.9259 106.9518 108.2567 115.3496 103.9367 111.2774 102.9577 106.392 108.7151 116.1192 110.3074 111.6827 111.3924 111.1818 105.8561 109.4811 109.6008 109.2478 122.4439 121.4051 116.1509 123.8397 122.1729 113.9868 124.1317 122.1401 113.7281 107.539 109.8388 109.9928 110.4727 110.3523 108.6413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 26 26 26 27 27 27 29 29 29 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 19 19 16 16 19 19 16 16 16 18 18 18 18 18 28 28 17 17 28 28 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 11 22 12 15 23 12 13 20 11 14 21 14 24 25 1 11 22 1 11 22 5 9 5 9 6 10 6 10 5 8 5 8 7 10 7 10 30 31 32 30 31 32 6 8 6 8 7 9 7 9 3 14 21 3 14 21 3 14 21 1 8 22 1 8 22 1 8 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 121.3755 -5.1904 -125.1922 27.6204 150.2066 -89.3773 -64.7372 53.7005 176.3966 56.901 171.7614 -66.3299 -54.2736 68.1333 -173.3388 -62.3079 59.4661 -178.4411 113.3104 -124.9155 -2.8227 -4.595 175.5181 -179.8881 0.225 3.928 -176.3377 179.3059 -0.9598 -179.4665 0.4217 0.3309 -179.7809 179.6621 -0.232 -0.1316 179.9743 178.9258 58.662 -60.8671 -1.2643 -121.5281 118.9427 -179.0373 1.2234 0.4418 -179.2974 179.4391 -0.6644 -0.0402 179.8563 -80.8717 160.2354 43.6517 154.3561 35.4632 -81.1205 35.6829 -83.2101 160.2063 -143.9142 92.1977 -25.8693 -19.0788 -142.9669 98.9662 97.3799 -26.5082 -144.5751 -160.5243 83.6692 -44.6617 -38.7599 -154.5664 77.1027 76.9052 -38.9013 -167.2322 61.9982 -61.383 178.8053 175.861 52.4798 -67.3319 -56.4839 -179.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.11219999999986 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448664 0.000000 3.527589 3.364443 0.000000 3.025410 5.923517 4.320560 0.000000 3.146470 4.195800 3.300576 4.828407 0.000000 3.603174 4.337028 6.327997 6.422544 4.642348 0.000000 6.075764 7.352455 7.848937 8.021550 4.626772 4.593951 0.000000 2.372311 3.503296 4.410976 5.118434 2.321360 2.325330 4.081673 0.000000 4.276501 5.548000 5.556736 6.210473 2.302565 4.052570 2.325534 2.423766 0.000000 4.453372 5.590016 6.767033 6.915043 4.045834 2.294466 2.299741 2.415938 2.393857 0.000000 2.406146 1.413189 2.475611 4.848118 2.887173 4.060212 6.479982 2.567314 4.472464 4.908266 0.000000 2.382022 2.472865 1.421733 3.809040 3.297260 5.219250 7.448433 3.609099 5.286999 6.023725 1.557154 0.000000 1.426075 2.449085 3.597330 4.409290 2.868672 2.770495 5.573499 1.501514 3.815493 3.768172 1.556693 2.462572 0.000000 1.467592 3.620643 2.366723 2.427640 3.048011 4.963878 6.899925 3.319594 4.817927 5.574000 2.446884 1.545187 2.382777 0.000000 2.380102 4.691819 3.311899 1.427886 4.489474 5.937498 8.102557 4.639769 6.140295 6.741126 3.766556 2.594580 3.603186 1.529150 0.000000 3.049964 4.267140 4.223452 5.194135 1.210282 3.630805 3.636133 1.433614 1.425981 2.835910 3.092863 3.865701 2.549794 3.498194 4.907075 0.000000 3.313631 4.338095 5.801006 6.062538 3.628796 1.210371 3.615284 1.434523 2.842489 1.418281 3.737022 4.880268 2.487569 4.536301 5.682812 2.522561 0.000000 4.919032 6.178620 6.746486 7.041093 3.618143 3.617358 1.208811 2.873202 1.421787 1.424826 5.289968 6.274187 4.366784 5.767521 7.007313 2.527515 2.528291 0.000000 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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 1.13232 0.85938 0.94014 0.91180 1.13974 1.14498 1.15531 0.31172 0.29467 0.36395 1.13227 0.85951 0.94137 0.90268 1.26079 1.03047 1.17936 0.45014 0.28075 0.38168 1.13229 0.85949 0.94399 0.90803 1.35327 1.13841 0.97031 0.51674 0.39757 0.19848 1.13230 0.85953 0.94459 0.89198 1.16778 1.09056 1.20252 0.37046 0.36172 0.39792 1.13243 0.85920 0.96978 0.85124 1.17372 1.16123 1.08394 0.30352 0.36830 0.30854 1.13244 0.85924 0.97200 0.83631 1.27715 1.05551 1.08351 0.41954 0.27057 0.30720 1.13245 0.85923 0.97361 0.83131 1.07445 1.16057 1.17886 0.22352 0.36850 0.39742 1.15925 0.83095 0.82486 0.72407 0.97201 1.04741 1.05469 0.13929 0.25044 0.23796 1.15921 0.83104 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0.15363 0.49032 0.16182 0.50334 0.23259 0.50295 0.23139 0.50910 0.23839 -0.1550 -1.8618 -0.7493 2.0129 -114.8755 -117.5160 -109.3509 14.7374 -0.6302 -0.6647 -0.9614 -3.6018 4.5632 14.7374 -0.6302 -0.6647 -24.6831 1.3354 -30.3904 28.4231 -90.0759 -19.1587 20.2225 5.6399 -9.3542 -1.2380 -4520.5911 -1340.9293 -916.9612 -54.3422 64.7462 35.6953 -19.5690 -4.2211 103.2551 -970.4771 -790.5569 -416.3994 -69.3545 -43.4107 13.3698 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 0 262.11219999999986 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666511 0.000000 3.663430 3.240849 0.000000 2.876156 6.101847 4.538726 0.000000 2.999678 4.222066 4.131478 4.741622 0.000000 3.791447 4.124608 6.432605 6.484624 4.706741 0.000000 6.211259 7.044613 8.516249 8.304146 4.686576 4.656353 0.000000 2.432557 3.394428 4.810051 5.134043 2.346328 2.362068 4.097388 0.000000 4.287883 5.333585 6.269246 6.338659 2.329790 4.091754 2.357452 2.404746 0.000000 4.562048 5.251115 7.142098 7.053235 4.040291 2.326756 2.330320 2.366385 2.361218 0.000000 2.430753 1.458848 2.518466 4.817103 2.990146 3.997184 6.461793 2.571487 4.469505 4.807528 0.000000 2.382280 2.530804 1.452433 3.871472 3.638157 5.127194 7.667304 3.710582 5.531261 6.059051 1.549579 0.000000 1.467144 2.535688 3.726165 4.321896 2.823913 2.808777 5.580690 1.485823 3.770652 3.724804 1.556929 2.429356 0.000000 1.508751 3.739295 2.446180 2.468822 3.146293 5.130212 7.235571 3.493574 5.064371 5.792140 2.413034 1.536092 2.420624 0.000000 2.428924 4.962521 3.258888 1.463613 4.505904 6.125343 8.433681 4.785621 6.342332 6.965663 3.795934 2.597447 3.662764 1.524765 0.000000 3.018302 4.161143 4.906037 5.231711 1.256095 3.661696 3.656655 1.419358 1.413935 2.784263 3.131681 4.119927 2.502584 3.699982 5.048405 0.000000 3.449272 4.092220 6.070787 6.140449 3.652401 1.255420 3.647005 1.420334 2.836767 1.401441 3.666384 4.877137 2.477853 4.725328 5.876632 2.506473 0.000000 4.998490 5.866363 7.328867 7.227333 3.638014 3.649217 1.254243 2.843568 1.412784 1.406996 5.234477 6.432210 4.327244 6.033702 7.259433 2.502562 2.520025 0.000000 5.287248 6.385620 6.827863 6.892273 2.747166 5.574029 2.839902 3.751623 1.482389 3.733407 5.439013 6.344012 4.967875 5.785998 7.015653 2.466426 4.318916 2.490586 0.000000 3.017789 2.036381 2.610442 5.225001 2.377689 4.499680 6.109486 2.675889 4.006426 4.795237 1.099432 2.168256 2.214720 2.827622 4.319613 2.743605 3.898617 4.944851 4.764879 0.000000 2.766484 2.676334 2.126965 4.105969 4.634425 5.221690 8.354200 4.277084 6.347490 6.536357 2.181178 1.116672 2.830409 2.186041 2.727987 4.949809 5.236781 7.101905 7.286028 3.063154 0.000000 2.095244 2.630915 4.407439 4.852113 3.881243 2.203177 5.929580 2.054331 4.456571 3.797918 2.212346 3.022326 1.105242 3.187784 4.170860 3.362310 2.404806 4.710221 5.786019 3.068614 3.029469 0.000000 2.136554 4.212470 2.597260 2.729461 2.502229 5.591447 6.933475 3.594389 4.648333 5.817681 2.790360 2.180904 2.907292 1.104256 2.188254 3.360745 4.951856 5.796928 5.117289 2.769041 3.096440 3.876977 0.000000 2.670104 4.914293 3.660189 2.134227 5.233015 5.983175 8.865319 5.052050 6.898046 7.171505 3.978699 2.802602 3.770567 2.166202 1.112021 5.590325 5.966238 7.663814 7.737120 4.728540 2.477464 3.985027 3.100012 0.000000 3.400488 5.426878 3.067592 2.058911 5.019407 7.105601 9.249785 5.633220 7.059071 7.882431 4.317682 2.913058 4.505735 2.160543 1.102395 5.752162 6.812985 8.085252 7.587656 4.713341 3.076362 5.077860 2.525478 1.805575 0.000000 3.737494 0.992564 3.680768 6.131016 4.905125 3.975362 7.499874 3.740112 5.911129 5.506270 2.026996 2.775293 2.698991 3.951548 4.966149 4.737673 4.231065 6.309210 7.074739 2.880269 2.518652 2.411024 4.637159 4.696983 5.499253 0.000000 4.341784 2.949081 0.991171 5.481532 4.667617 6.635507 8.847511 5.174743 6.676511 7.428985 2.686013 2.006400 4.114321 3.304025 4.152213 5.350046 6.347442 7.670300 7.270365 2.748487 2.431883 4.676249 3.500602 4.402465 3.972090 3.420957 0.000000 5.387697 5.935824 8.050308 7.867876 5.063231 2.525945 2.529558 3.288808 3.283191 1.022965 5.647785 6.918789 4.536029 6.690225 7.804464 3.807221 2.068087 2.072634 4.550781 5.706725 7.302742 4.413398 6.785290 7.923056 8.759559 6.091637 8.297245 0.000000 2.436816 5.972066 4.938040 0.991878 4.491775 5.756864 7.597135 4.566077 5.783412 6.304777 4.695853 4.029164 3.896202 2.592378 2.000581 4.761995 5.432882 6.540929 6.449326 5.149140 4.254703 4.346071 2.917924 2.434192 2.876047 5.963231 5.838083 7.068018 0.000000 6.202326 7.252785 7.903673 7.820660 3.821225 6.006172 2.321474 4.499048 2.094638 3.893898 6.397467 7.377034 5.833413 6.816166 8.019292 3.367627 4.780129 2.498908 1.099107 5.752669 8.284786 6.550292 6.183721 8.708373 8.631213 7.913830 8.319316 4.522036 7.310930 0.000000 5.122678 6.762480 6.742856 6.287999 2.710878 6.028315 3.608416 4.071771 2.125755 4.361779 5.635827 6.297316 5.114896 5.512732 6.587258 2.742188 4.796191 3.220905 1.101424 5.007904 7.259969 6.004843 4.747782 7.395095 7.114596 7.421234 7.311738 5.210046 5.887338 1.807761 0.000000 5.604138 6.185850 6.523926 7.241533 2.738223 6.040535 3.581875 4.087118 2.127889 4.353968 5.323758 6.244417 5.171652 5.880451 7.198043 2.760481 4.804572 3.207203 1.101682 4.479644 7.248529 6.055271 5.138496 7.957314 7.652016 6.982321 6.873525 5.196151 6.920394 1.806654 1.789569 0.000000 0.5917941 0.2343546 0.2175494 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8799 LenP2D= 28735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.79D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.84347285314 -1039.25568604848 0.587786804655 -1039.96682493799 -0.711138889508 -1040.35058548859 -0.383760550594 -1040.35551188419 -0.004926395607 -1040.35855581300 -0.003043928803 -1040.35872217987 -0.000166366874 -1040.35877629434 -0.000054114468 -1040.35878292875 -0.000006634414 -1040.35876079121 0.000022137546 -1040.35876008086 0.000000710347 -1040.35876136674 -0.000001285881 -1040.35876140282 -0.000000036080 -1040.35876146389 -0.000000061073 -1040.35876146773 -0.000000003837 -1040.35876146805 -0.000000000317 -1040.35876146805 0.000000000002 -1040.35876147 17 1.036628567901e+03 -5.629078785468e+03 1.957213592613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09897382e-02 -7.32484417e-01 -2.94779447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003138536 0.005808984 0.019818944 -0.002080574 -0.033448263 -0.011364311 -0.008460594 0.013125369 -0.020593013 0.000700885 0.025181823 0.012550660 -0.046338346 0.024328918 -0.039582468 -0.012678015 -0.049932104 0.042252573 0.061196029 0.027564271 -0.000955909 0.018528417 -0.003323878 0.003703240 0.000840383 -0.000153981 0.003238751 -0.010017952 0.006162547 -0.008985343 0.004917300 0.006428231 0.000766844 0.013414527 0.012064425 0.002050226 0.012658631 0.001769152 0.000166447 -0.011802115 -0.002908579 -0.000078837 -0.007787657 0.002515162 -0.014068418 0.043228349 -0.027344517 0.040283038 0.015440495 0.043321263 -0.036855864 -0.055764519 -0.029577960 0.005475521 -0.000875255 0.003389687 0.000146866 -0.006544031 0.004486202 0.011612901 0.002521635 -0.004082933 0.008248692 0.008426957 0.006702383 -0.013791213 -0.011319638 -0.006364749 -0.000822763 0.000115023 -0.008156738 -0.004000336 0.003718037 -0.005759009 -0.000276626 -0.003435223 -0.001413067 0.005008763 -0.001493213 -0.002861608 -0.004237560 -0.007395806 0.003772747 -0.006196004 0.003890570 -0.000558618 0.002929920 -0.001819221 -0.005332862 0.001219265 0.001405330 -0.005247394 0.002204684 -0.000051872 -0.000154905 0.000131331 0.061196029 0.017931974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.38509444792 -1040.38510487253 -0.000010424610 -1040.38510457064 0.000000301897 -1040.38510493942 -0.000000368779 -1040.38510496211 -0.000000022697 -1040.38510496464 -0.000000002530 -1040.38510496473 -0.000000000081 -1040.38510496475 -0.000000000028 -1040.38510496 8 1.035987415304e+03 -5.595270717509e+03 1.940404348709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 -18.795326 -18.794750 -18.786526 -18.784595 -18.784015 -18.783387 -18.757342 -14.095071 -14.094703 -14.088331 -10.083987 -10.081372 -10.080412 -10.021608 -9.982120 -9.979843 -9.963492 -9.951639 -9.949139 -1.040571 -1.007796 -1.007509 -0.981409 -0.960755 -0.951157 -0.927477 -0.924454 -0.890063 -0.883468 -0.728578 -0.720426 -0.694343 -0.661981 -0.648265 -0.616538 -0.598768 -0.583639 -0.557796 -0.534525 -0.510828 -0.490665 -0.484945 -0.473895 -0.451554 -0.448189 -0.444651 -0.426771 -0.422792 -0.419292 -0.410039 -0.404755 -0.403346 -0.394084 -0.385676 -0.377152 -0.374216 -0.367172 -0.357163 -0.336150 -0.309282 -0.306414 -0.285939 -0.281230 -0.280130 -0.278271 -0.274797 -0.268529 -0.260621 -0.248424 -0.240189 -0.235373 -0.218227 -0.081605 -0.078630 -0.009729 0.013184 0.017878 0.031448 0.039021 0.052512 0.062867 0.066643 0.069788 0.086607 0.094544 0.102232 0.106759 0.115002 0.126829 0.131064 0.136862 0.142768 0.147594 0.150196 0.154330 0.164088 0.166676 0.174494 0.182436 0.188305 0.199438 0.210852 0.216190 0.223989 0.233062 0.238170 0.248912 0.254691 0.257700 0.279462 0.284243 0.294962 0.298693 0.307568 0.311171 0.315768 0.331440 0.339061 0.355745 0.360587 0.368390 0.381300 0.391328 0.394213 0.402304 0.413973 0.419711 0.427915 0.435781 0.455479 0.461542 0.478835 0.489723 0.505929 0.521465 0.545396 0.550950 0.571892 0.589631 0.610584 0.613022 0.632739 0.645273 0.653829 0.674177 0.684141 0.696262 0.734155 0.747547 0.759489 0.768229 0.771524 0.778235 0.783623 0.808109 0.813780 0.820864 0.830275 0.839873 0.848150 0.853396 0.877918 0.888275 0.895843 0.911253 0.922613 0.932496 0.954006 0.965642 0.988149 0.997558 1.038487 1.041401 1.057643 1.063714 1.080884 1.087299 1.115864 1.123985 1.133736 1.144422 1.170934 1.206524 1.229922 1.281167 1.318805 1.337549 1.396514 1.425491 1.508466 1.620375 1.639573 1.652989 1.658901 1.711355 1.769985 1.814872 22.289311 22.360359 22.370003 22.417469 22.508743 22.531838 22.555109 22.604056 22.640643 31.401055 31.449211 31.481778 41.476761 41.488947 41.498655 41.501531 41.515078 41.537509 41.561463 29.118003 29.117081 29.117269 29.116666 29.117380 29.117888 29.118887 22.043914 22.044641 22.043112 15.958375 15.958802 15.958606 15.959218 15.957645 15.957985 15.957086 15.957147 15.958444 2.148014 2.519753 2.477495 2.335471 2.551965 2.601259 2.448808 2.514437 2.211565 2.222482 1.880250 1.752500 1.708723 1.894765 1.823631 1.772804 1.588606 1.712019 1.560616 1.664571 1.516016 1.474912 1.320506 1.576615 1.513036 1.744262 1.620744 1.479016 2.134079 1.922750 2.023889 1.650412 2.078143 1.928858 1.480127 1.434104 1.459818 1.616987 1.536287 2.138326 2.232412 2.211252 2.156157 2.291418 2.252891 2.349522 2.186024 2.064193 2.235478 2.507977 2.360861 2.274955 2.253798 2.326145 2.334871 2.095177 2.085462 1.966740 1.637438 1.883843 1.752561 1.731573 1.919615 1.806016 1.987691 2.072003 2.409156 2.038075 1.766679 1.771138 1.820117 1.870426 1.878133 1.756494 1.218851 1.530107 1.636217 1.539083 1.716819 1.728745 1.997675 1.992179 1.510017 2.256472 1.779916 1.599950 1.559216 2.052912 2.014641 2.590078 2.083528 1.896722 2.037114 1.741299 1.664025 1.354717 1.959031 1.744283 1.613481 1.911570 2.053515 1.723703 1.949442 2.181440 1.727098 1.987191 3.833884 2.563488 2.076334 3.279949 2.787551 2.227719 2.546869 2.465611 1.992163 2.146458 2.082894 2.199671 2.183259 2.181309 2.496378 2.397485 2.405250 2.375584 2.455007 2.539021 2.713745 2.626763 2.708996 2.910309 2.644106 2.710815 2.898532 2.666431 2.678331 2.718808 3.021197 2.746478 2.796113 2.955383 2.853427 3.050697 2.738627 2.898330 2.948611 2.827181 2.663658 2.741375 2.815082 2.771966 2.699211 2.884609 2.834721 2.727797 2.702435 2.852015 2.828705 2.774492 2.883205 2.765908 2.728181 2.846490 3.010051 2.827563 2.923737 3.040039 3.316462 3.632477 3.974590 3.910232 3.723063 5.111919 5.030461 4.796794 4.817046 4.979466 5.147051 5.322569 57.392863 57.397797 57.397660 57.413674 57.411868 57.394277 57.400041 57.386890 57.375083 80.075019 80.075349 80.073761 105.850827 105.851241 105.845487 105.846154 105.844508 105.842471 105.841705 1.035987415304D+03 PT5212.100S 2018-03-25T17:48:18.000+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 29 30 31 32 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.254020 -0.419020 -0.418590 -0.419349 -0.211905 -0.213464 -0.199904 -0.240913 -0.235702 -0.426593 -0.183114 -0.179701 -0.114163 -0.027076 -0.391236 0.339330 0.257399 0.196807 -0.589960 0.309882 0.234045 0.271043 0.299167 0.200756 0.225085 0.337160 0.351785 0.372151 0.347860 0.264066 0.265657 0.252518 0.00000 -18.78339 -18.75734 -14.09507 -14.09470 -14.08833 -10.08399 -10.08137 -10.08041 -10.02161 -9.98212 -9.97984 -9.96349 -9.95164 -9.94914 -1.04057 -1.00780 -1.00751 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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1.18948 0.35708 0.39644 0.40129 1.13251 0.85915 0.97279 0.86987 1.16993 1.14114 1.07140 0.32566 0.36411 0.33607 1.13253 0.85916 0.97573 0.85778 1.28054 1.03570 1.06210 0.43064 0.28427 0.32549 1.13254 0.85916 0.97710 0.85345 1.03619 1.18207 1.15817 0.22672 0.40020 0.40767 1.15920 0.83098 0.82524 0.71203 0.97625 1.04317 1.07187 0.12576 0.21960 0.26291 1.15919 0.83103 0.82501 0.70896 0.96117 1.04866 1.08094 0.05513 0.24758 0.29629 1.15913 0.83113 0.82760 0.72232 0.98802 1.05394 1.09723 0.13438 0.24473 0.34188 1.17442 0.81400 0.74096 0.56324 0.89849 0.72906 0.93188 0.07253 0.07535 0.23121 1.17442 0.81403 0.74107 0.56150 0.86738 0.91334 0.77837 0.09880 0.16465 0.02332 1.17447 0.81399 0.74702 0.57973 0.74273 0.85250 0.93076 0.00700 0.09335 0.11084 1.17447 0.81392 0.75167 0.55299 0.79038 0.92128 0.83407 0.03518 0.08515 0.08267 1.17438 0.81419 0.74383 0.61450 0.91256 0.80885 0.87628 0.13754 0.10582 0.15940 1.17444 0.81439 0.79359 0.12828 0.85812 0.82701 0.82041 0.02657 0.09861 0.10636 1.17444 0.81437 0.79498 0.12046 0.84939 0.83851 0.81884 0.11960 0.09102 0.11950 1.17444 0.81443 0.79308 0.13275 0.87106 0.82395 0.81239 0.06979 0.15165 0.16187 1.17424 0.81436 0.73691 0.70521 0.98219 0.82045 0.88913 0.18545 0.12118 0.15553 0.51093 0.16209 0.51219 0.28480 0.50874 0.23779 0.50793 0.20356 0.51227 0.30411 0.51241 0.24853 0.48682 0.17471 0.48374 0.15865 0.47871 0.14158 0.48452 0.16286 0.50389 0.22692 0.50761 0.23134 0.50794 0.23482 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 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.280150 -0.418510 -0.426727 -0.435493 -0.242623 -0.243954 -0.233277 -0.226991 -0.213947 -0.400348 -0.231151 -0.136878 -0.052386 -0.041772 -0.347353 0.352225 0.258880 0.194581 -0.584649 0.326977 0.203012 0.253467 0.288507 0.183620 0.239062 0.338470 0.357604 0.379714 0.352622 0.269184 0.261044 0.257241 0.00000 1.77897243e-01 -9.99680467e-01 -2.38216744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4522 -2.5409 -0.6055 2.6509 -119.4728 -114.6415 -113.5405 16.6333 0.1360 -2.0305 -3.5879 1.2434 2.3444 16.6333 0.1360 -2.0305 -19.9285 -21.1402 -22.7607 26.6398 -84.9528 -16.6347 27.6299 2.7009 -17.6734 -1.0838 -5008.8063 -1320.8154 -873.9362 -19.5868 34.4527 100.5916 -30.8645 -25.0679 61.0588 -980.2819 -871.2764 -411.8535 -79.8259 1.4498 39.9784 0 -1040.385105 8.592E-9 2.183E-5 -2.6674952,0.9244699,1.7430253,12.3664366,0.1011081,-1.5096258 C01 [X(C9H13N3O7)] 0.1778972 -0.9996805 -0.2382167 @ -0.000035342 0.000050940 -0.000018103 -0.000018071 -0.000017447 0.000006939 -0.000025276 0.000026042 -0.000062111 -0.000016042 0.000004011 0.000002426 -0.000020960 0.000000203 -0.000008539 -0.000003704 -0.000024009 0.000004465 0.000021297 0.000025459 0.000019545 -0.000038845 -0.000004679 0.000030867 0.000013519 0.000002324 0.000009972 0.000000698 -0.000002921 0.000010819 -0.000007197 0.000029303 -0.000016216 0.000041067 0.000001418 0.000093960 0.000052744 -0.000033481 -0.000015997 0.000054226 -0.000025790 0.000011413 -0.000018777 -0.000015685 0.000012263 0.000025455 0.000001383 -0.000009651 0.000007506 0.000042856 0.000000317 -0.000029597 -0.000032055 -0.000050649 -0.000004403 0.000010337 0.000020424 0.000011881 -0.000009919 0.000004653 0.000009049 -0.000008196 -0.000016310 -0.000003746 -0.000008512 -0.000003103 -0.000006089 -0.000004677 -0.000008187 -0.000006761 0.000006151 -0.000000261 0.000001560 0.000011110 0.000004860 0.000009832 -0.000003932 -0.000004749 -0.000010952 -0.000006190 0.000004469 0.000000323 0.000005013 -0.000001220 0.000001375 -0.000009763 -0.000016704 0.000003851 -0.000004401 -0.000001500 -0.000003936 0.000000244 -0.000005366 -0.000004688 -0.000005135 0.000001274 262.11219999999986 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278187 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H13N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30022.inp" -scrdir="/scratch/" chk=000278187-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278187 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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| 0.000207 0.000054 0.020586 0.007900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.4938474372 216 508 216 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666512 0.000000 3.663430 3.240849 0.000000 2.876155 6.101847 4.538726 0.000000 2.999679 4.222065 4.131478 4.741622 0.000000 3.791448 4.124609 6.432606 6.484624 4.706741 0.000000 6.211259 7.044613 8.516248 8.304146 4.686576 4.656353 0.000000 2.432558 3.394428 4.810051 5.134043 2.346328 2.362068 4.097387 0.000000 4.287884 5.333585 6.269246 6.338659 2.329790 4.091754 2.357452 2.404746 0.000000 4.562048 5.251115 7.142098 7.053235 4.040290 2.326756 2.330320 2.366384 2.361217 0.000000 2.430753 1.458847 2.518466 4.817103 2.990146 3.997184 6.461793 2.571488 4.469506 4.807528 0.000000 2.382281 2.530803 1.452433 3.871472 3.638157 5.127194 7.667304 3.710583 5.531261 6.059050 1.549579 0.000000 1.467144 2.535689 3.726164 4.321895 2.823913 2.808778 5.580690 1.485824 3.770653 3.724804 1.556929 2.429356 0.000000 1.508751 3.739295 2.446180 2.468823 3.146293 5.130212 7.235570 3.493574 5.064370 5.792139 2.413034 1.536092 2.420624 0.000000 2.428924 4.962521 3.258888 1.463613 4.505904 6.125344 8.433681 4.785622 6.342332 6.965663 3.795934 2.597447 3.662763 1.524766 0.000000 3.018302 4.161143 4.906037 5.231711 1.256095 3.661696 3.656654 1.419358 1.413936 2.784262 3.131681 4.119927 2.502584 3.699981 5.048406 0.000000 3.449273 4.092221 6.070787 6.140448 3.652400 1.255420 3.647005 1.420334 2.836768 1.401441 3.666384 4.877136 2.477853 4.725327 5.876632 2.506473 0.000000 4.998491 5.866363 7.328867 7.227333 3.638013 3.649218 1.254243 2.843567 1.412784 1.406996 5.234478 6.432210 4.327245 6.033702 7.259434 2.502561 2.520026 0.000000 5.287248 6.385620 6.827863 6.892273 2.747165 5.574029 2.839902 3.751623 1.482389 3.733406 5.439014 6.344012 4.967875 5.785998 7.015653 2.466426 4.318917 2.490586 0.000000 3.017789 2.036381 2.610442 5.225001 2.377689 4.499681 6.109486 2.675889 4.006426 4.795237 1.099432 2.168256 2.214721 2.827622 4.319613 2.743605 3.898617 4.944851 4.764879 0.000000 2.766484 2.676334 2.126965 4.105968 4.634425 5.221690 8.354199 4.277085 6.347491 6.536357 2.181177 1.116673 2.830408 2.186041 2.727987 4.949809 5.236780 7.101905 7.286028 3.063154 0.000000 2.095245 2.630915 4.407440 4.852113 3.881243 2.203177 5.929580 2.054332 4.456572 3.797918 2.212347 3.022327 1.105243 3.187784 4.170861 3.362311 2.404806 4.710222 5.786019 3.068615 3.029469 0.000000 2.136554 4.212470 2.597259 2.729461 2.502229 5.591448 6.933476 3.594390 4.648334 5.817680 2.790361 2.180904 2.907292 1.104256 2.188254 3.360746 4.951856 5.796928 5.117289 2.769042 3.096439 3.876977 0.000000 2.670104 4.914293 3.660189 2.134227 5.233015 5.983175 8.865318 5.052051 6.898046 7.171504 3.978698 2.802602 3.770566 2.166203 1.112021 5.590325 5.966237 7.663815 7.737120 4.728539 2.477463 3.985027 3.100012 0.000000 3.400488 5.426878 3.067592 2.058911 5.019408 7.105602 9.249785 5.633221 7.059071 7.882431 4.317682 2.913058 4.505735 2.160544 1.102395 5.752162 6.812985 8.085253 7.587656 4.713341 3.076362 5.077860 2.525478 1.805576 0.000000 3.737494 0.992564 3.680768 6.131016 4.905125 3.975362 7.499874 3.740113 5.911130 5.506270 2.026996 2.775293 2.698991 3.951548 4.966149 4.737673 4.231065 6.309210 7.074739 2.880269 2.518652 2.411024 4.637159 4.696983 5.499253 0.000000 4.341784 2.949080 0.991171 5.481532 4.667617 6.635507 8.847511 5.174743 6.676511 7.428985 2.686013 2.006399 4.114320 3.304024 4.152212 5.350046 6.347442 7.670300 7.270365 2.748487 2.431883 4.676249 3.500601 4.402464 3.972090 3.420957 0.000000 5.387698 5.935824 8.050308 7.867876 5.063231 2.525945 2.529558 3.288808 3.283191 1.022966 5.647785 6.918789 4.536030 6.690225 7.804465 3.807221 2.068088 2.072634 4.550782 5.706726 7.302743 4.413398 6.785290 7.923056 8.759560 6.091637 8.297244 0.000000 2.436816 5.972066 4.938040 0.991879 4.491776 5.756865 7.597135 4.566078 5.783413 6.304777 4.695853 4.029164 3.896202 2.592378 2.000581 4.761995 5.432882 6.540930 6.449326 5.149140 4.254703 4.346071 2.917925 2.434192 2.876047 5.963231 5.838083 7.068019 0.000000 6.202327 7.252785 7.903673 7.820661 3.821225 6.006172 2.321474 4.499048 2.094638 3.893897 6.397467 7.377034 5.833414 6.816166 8.019293 3.367627 4.780130 2.498908 1.099107 5.752670 8.284786 6.550293 6.183722 8.708374 8.631214 7.913830 8.319317 4.522036 7.310931 0.000000 5.122677 6.762479 6.742855 6.287999 2.710877 6.028316 3.608416 4.071771 2.125755 4.361778 5.635827 6.297315 5.114896 5.512731 6.587258 2.742188 4.796191 3.220905 1.101424 5.007903 7.259968 6.004843 4.747782 7.395095 7.114596 7.421234 7.311737 5.210047 5.887338 1.807761 0.000000 5.604138 6.185850 6.523925 7.241533 2.738223 6.040535 3.581875 4.087118 2.127888 4.353967 5.323758 6.244417 5.171652 5.880450 7.198043 2.760481 4.804572 3.207203 1.101682 4.479644 7.248528 6.055272 5.138496 7.957314 7.652016 6.982321 6.873525 5.196151 6.920395 1.806654 1.789569 0.000000 C9H13N3O7 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 0 262.11219999999986 AuxInfo=1/0/N:19,15,14,12,11,13,18,17,16,10,9,8,4,3,2,7,6,5,1/CRV:7.3,8.3,9.3,16.1,17.1,18.1/rA:32OOOOO1O1O1NNNCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s5s8s9;s6s8s10;s7s9s10;s9;s11;s12;s13;s14;s15;s15;s2;s3;s10;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5917940 0.2343546 0.2175494 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= 9870 NPrTT= 51159 LenC2= 8799 LenP2D= 28735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.79D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.86164410520 -1039.08397468510 0.777669420097 -1039.88021246700 -0.796237781895 -1040.37789017049 -0.497677703487 -1040.37997350614 -0.002083335651 -1040.38443642666 -0.004462920520 -1040.38468194892 -0.000245522266 -1040.38485775783 -0.000175808907 -1040.38487883978 -0.000021081945 -1040.38507400154 -0.000195161766 -1040.38507286807 0.000001133466 -1040.38507464281 -0.000001774738 -1040.38507461711 0.000000025699 -1040.38507472269 -0.000000105572 -1040.38507472635 -0.000000003666 -1040.38507472662 -0.000000000267 -1040.38507472672 -0.000000000101 -1040.38507472668 0.000000000036 -1040.38507473 18 1.035987477870e+03 -5.595270480040e+03 1.940404080006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 2.39D+02 8.30D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.59D+02 3.99D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 4.47D-01 7.45D-02. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 5.08D-04 2.60D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.63D-07 3.70D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.05D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 2.91D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.465 2.056 132.270 -6.326 15.845 110.876 289.154 -0.252 243.459 -20.239 53.132 196.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2205.200S 2018-03-25T17:57:37.000+02:00 -18.79532 -18.79474 -18.78653 -18.78460 -18.78402 -18.78338 -18.75734 -14.09508 -14.09470 -14.08834 -10.08399 -10.08138 -10.08042 -10.02161 -9.98212 -9.97984 -9.96349 -9.95164 -9.94914 -1.04058 -1.00780 -1.00751 -0.98140 -0.96075 -0.95115 -0.92748 -0.92445 -0.89007 -0.88347 -0.72857 -0.72043 -0.69435 -0.66198 -0.64827 -0.61654 -0.59877 -0.58364 -0.55780 -0.53452 -0.51083 -0.49066 -0.48495 -0.47390 -0.45156 -0.44819 -0.44465 -0.42677 -0.42280 -0.41929 -0.41004 -0.40476 -0.40335 -0.39409 -0.38568 -0.37716 -0.37422 -0.36717 -0.35716 -0.33615 -0.30928 -0.30642 -0.28594 -0.28124 -0.28014 -0.27828 -0.27480 -0.26853 -0.26062 -0.24843 -0.24019 -0.23537 -0.21823 -0.08161 -0.07863 -0.00973 0.01318 0.01788 0.03144 0.03902 0.05251 0.06286 0.06664 0.06978 0.08661 0.09454 0.10223 0.10676 0.11499 0.12681 0.13106 0.13684 0.14276 0.14758 0.15016 0.15431 0.16407 0.16667 0.17447 0.18241 0.18829 0.19940 0.21078 0.21618 0.22396 0.23304 0.23812 0.24891 0.25464 0.25768 0.27945 0.28420 0.29494 0.29868 0.30755 0.31116 0.31576 0.33144 0.33906 0.35574 0.36058 0.36840 0.38129 0.39134 0.39422 0.40231 0.41397 0.41971 0.42795 0.43577 0.45548 0.46154 0.47883 0.48972 0.50592 0.52147 0.54541 0.55094 0.57188 0.58963 0.61058 0.61303 0.63274 0.64527 0.65384 0.67417 0.68415 0.69626 0.73416 0.74757 0.75947 0.76823 0.77155 0.77825 0.78362 0.80811 0.81377 0.82087 0.83029 0.83988 0.84815 0.85340 0.87792 0.88829 0.89585 0.91128 0.92260 0.93250 0.95401 0.96564 0.98815 0.99755 1.03848 1.04139 1.05763 1.06369 1.08089 1.08730 1.11586 1.12399 1.13372 1.14442 1.17092 1.20652 1.22990 1.28116 1.31881 1.33751 1.39647 1.42549 1.50846 1.62036 1.63955 1.65299 1.65890 1.71136 1.76998 1.81486 22.28931 22.36035 22.37000 22.41747 22.50874 22.53184 22.55511 22.60406 22.64065 31.40105 31.44920 31.48177 41.47676 41.48894 41.49865 41.50152 41.51508 41.53751 41.56147 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 O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.280196 -0.418512 -0.426690 -0.435509 -0.242621 -0.243891 -0.233238 -0.226812 -0.213837 -0.400198 -0.231051 -0.136890 -0.052632 -0.041578 -0.347416 0.352155 0.258653 0.194389 -0.584753 0.326952 0.202971 0.253578 0.288457 0.183630 0.239084 0.338469 0.357596 0.379729 0.352608 0.269203 0.261071 0.257278 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 O O O O N N N C C C C C C C C C -0.280196 -0.080043 -0.069095 -0.082901 -0.242621 -0.243891 -0.233238 -0.226812 -0.213837 -0.020470 0.095901 0.066081 0.200946 0.246880 0.075298 0.352155 0.258653 0.194389 0.202799 0.00000 -1.18118533e-01 9.86772499e-01 -3.15902071e-01 1.74465172e+02 2.05586226e+00 1.32270242e+02 -6.32586787e+00 1.58451902e+01 1.10875632e+02 -12.8768 -7.1304 0.0005 0.0006 0.0009 1.4443 39.2201 40.2389 52.9329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1673 40.0764 52.9308 78.3347 82.5576 100.8844 102.2810 147.3522 159.0653 170.5323 174.4138 211.5290 235.6353 253.4818 293.6333 309.8135 323.5562 331.5700 364.1566 382.0465 383.2769 398.9344 421.2830 433.5191 459.2024 495.9391 532.2040 553.6963 574.2985 617.1845 630.0113 655.1552 689.0169 705.2341 722.7289 742.4820 756.6810 801.5816 909.9003 936.3123 957.7706 981.9392 1004.3345 1019.2908 1027.1430 1045.2743 1052.5326 1086.6990 1101.2398 1120.1908 1134.4623 1158.9602 1179.0552 1187.7363 1188.3086 1224.1297 1234.2407 1253.3665 1271.6440 1287.8064 1306.3991 1334.4831 1351.5423 1357.6268 1372.9732 1373.8762 1377.8999 1382.7636 1403.9342 1410.1063 1441.8457 1456.5707 1474.0182 1482.5286 1613.2116 1669.8440 1681.8374 2911.5828 2953.1202 3020.8467 3033.6138 3055.0604 3087.7853 3108.9846 3115.8114 3148.9220 3532.3239 3552.2735 3554.9939 3558.8933 6.3980 8.0546 6.3532 5.7885 5.8269 4.8917 1.0516 6.7556 2.9609 10.9909 7.9902 4.1467 5.3283 4.8104 2.0740 4.1227 1.8405 3.2380 1.3139 6.9947 5.3004 5.5615 2.1170 1.8047 7.9384 4.1752 5.9791 6.0003 3.8074 7.8716 8.0296 1.8580 4.7958 11.0104 4.7918 5.9376 3.1828 2.9259 5.0441 3.9448 6.8776 3.0022 3.1145 3.4570 2.6965 4.3273 2.9862 3.6529 3.6310 2.2944 1.3026 4.0518 1.9270 1.6928 1.6947 1.3719 2.8571 1.2158 1.2911 1.2730 1.2829 1.2450 1.4102 2.4434 1.3734 2.2980 2.1075 1.4367 1.5516 1.5374 1.3938 1.0846 1.0423 1.1110 10.4436 5.6148 10.4693 1.0824 1.0691 1.0331 1.0854 1.0851 1.0947 1.0864 1.1029 1.1026 1.0661 1.0658 1.0778 1.0662 0.0058 0.0076 0.0105 0.0209 0.0234 0.0293 0.0065 0.0864 0.0441 0.1883 0.1432 0.1093 0.1743 0.1821 0.1054 0.2331 0.1135 0.2097 0.1027 0.6015 0.4588 0.5215 0.2214 0.1998 0.9863 0.6050 0.9978 1.0838 0.7399 1.7666 1.8778 0.4699 1.3414 3.2264 1.4747 1.9286 1.0737 1.1077 2.4605 2.0376 3.7172 1.7055 1.8509 2.1162 1.6761 2.7856 1.9491 2.5416 2.5944 1.6963 0.9877 3.2066 1.5783 1.4070 1.4099 1.2112 2.5644 1.1253 1.2301 1.2439 1.2900 1.3063 1.5177 2.6534 1.5253 2.5557 2.3575 1.6185 1.8019 1.8011 1.7073 1.3557 1.3343 1.4387 16.0133 9.2243 17.4476 5.4064 5.4932 5.5545 5.8851 5.9671 6.1493 6.1871 6.3087 6.4415 7.8370 7.9238 8.0253 7.9565 1.8889 0.5898 1.6740 0.2970 0.9719 2.8551 0.0248 0.5485 0.7643 10.2116 0.3037 2.9216 21.9632 5.0975 21.3135 10.7642 18.5388 3.3669 265.0984 19.2221 28.5139 0.8022 92.2064 129.6382 9.7729 3.0445 23.0917 29.7505 4.4632 9.6270 3.3530 37.1033 0.3972 0.6994 1.6749 9.4863 114.1831 38.5788 98.4393 68.7975 223.1302 3.5608 37.2721 12.7865 42.2245 10.1212 34.4445 124.9127 3.2139 6.7408 0.0833 12.2607 13.1932 23.7040 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