Gaussian 09 GINC-KIMIK2064 CBGUSER 000260506 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30415.inp" -scrdir="/scratch/" chk=000260506.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 000260506 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 1 2 3 4 5 5 5 5 6 6 6 7 7 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 8 9 10 14 8 9 10 23 7 8 12 9 13 11 14 24 25 15 26 16 27 17 16 28 29 18 19 20 30 21 31 22 32 22 33 34 1.1974 1.2032 1.2018 1.2087 1.5423 1.5381 1.5297 1.1186 1.417 1.4986 1.3835 1.4899 1.3849 1.5042 1.5246 1.1165 1.1163 1.4107 1.0916 1.41 1.0909 1.4909 1.3938 1.0917 1.0913 1.402 1.4039 1.3968 1.0935 1.3973 1.0929 1.3996 1.0888 1.3984 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 7 7 8 6 6 9 1 1 5 2 2 5 3 3 5 10 10 10 14 14 24 6 6 15 7 7 16 4 4 11 12 12 16 13 13 15 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 23 10 23 23 8 12 12 9 13 13 5 6 6 5 7 7 5 11 11 14 24 25 24 25 25 15 26 26 16 27 27 11 17 17 16 28 28 15 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 105.6716 113.6345 108.1624 110.3867 109.634 109.2433 110.4026 121.0306 128.5654 110.2276 121.0377 128.731 125.5576 127.8502 106.4683 124.4539 128.4533 107.0927 122.0038 124.7587 113.2359 113.8241 108.993 111.3507 108.4885 108.9381 104.8224 118.0242 121.0055 120.9702 118.018 121.0493 120.9326 119.8993 122.927 117.1645 120.9678 119.1361 119.8961 120.921 119.185 119.8938 121.9808 118.0266 119.9839 119.8237 120.655 119.52 119.9757 119.5464 120.4778 120.1454 119.8265 120.0281 119.9539 119.8981 120.1479 120.1138 119.9315 119.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 23 23 8 8 10 10 23 23 8 8 9 9 23 23 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 3 3 3 5 5 5 10 10 24 24 25 25 6 6 26 26 7 7 27 27 4 4 11 11 12 12 28 28 14 14 19 19 14 14 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 1 6 1 6 1 6 2 7 2 7 2 7 3 11 3 11 3 11 9 13 9 13 1 5 1 5 15 26 15 26 2 5 2 5 16 27 16 27 14 24 25 14 24 25 4 17 4 17 4 17 16 28 16 28 15 29 15 29 18 19 18 19 13 29 13 29 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 172.4822 -3.7284 -66.3397 117.4498 55.139 -121.0716 -177.1028 2.9981 59.6354 -120.2637 -60.7551 119.3459 -17.3517 163.0921 101.1501 -78.4061 -138.2255 42.2184 -1.3298 179.3067 179.0602 -0.3033 -172.8854 3.2102 6.6872 -177.2172 0.1337 -179.7146 -179.3989 0.7528 178.9859 -1.1204 -1.7132 178.1805 0.2156 -179.9156 -179.0188 0.8501 -22.6784 98.5594 -146.2877 156.8635 -81.8987 33.2542 122.1434 -58.9306 0.625 179.551 -112.9478 65.9782 0.1106 -179.839 179.959 0.0094 0.0287 179.896 -179.8403 0.027 144.9257 -33.9976 -33.9651 147.1116 -0.1949 179.9388 179.7543 -0.112 -179.0339 0.5547 -0.1312 179.4574 179.5467 -0.3961 0.6011 -179.3417 -0.3564 179.6234 -179.9498 0.03 -0.5824 179.5632 179.3599 -0.4946 0.3761 -179.7146 -179.6037 0.3056 0.0953 -179.8141 179.9493 0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10744 LenP2D= 34847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.53D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00345 0.00380 0.00648 0.01003 0.01025 0.01565 0.01705 0.01729 0.02019 0.02048 0.02054 0.02070 0.02080 0.02099 0.02101 0.02108 0.02111 0.02117 0.02119 0.02140 0.02164 0.02177 0.02749 0.02876 0.03375 0.03417 0.05102 0.05638 0.05782 0.06240 0.06742 0.09930 0.13454 0.14113 0.15712 0.15962 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16070 0.20177 0.21157 0.21976 0.21999 0.22000 0.22613 0.23462 0.24344 0.24525 0.24781 0.24953 0.24964 0.24988 0.25037 0.25068 0.27570 0.27992 0.28536 0.29403 0.30925 0.31482 0.31704 0.31905 0.31954 0.32246 0.32998 0.34221 0.34475 0.34623 0.34633 0.34664 0.34711 0.34864 0.34930 0.34975 0.37881 0.38568 0.41351 0.41595 0.41931 0.43286 0.45208 0.45264 0.45729 0.45867 0.46667 0.46999 0.48205 0.73766 1.00720 1.03509 1.05270 RFO step: Lambda=-3.37075169D-08. 1 2 0.00135299 0.00000055 0.00000024 0.00000008 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 R36 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 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 2.36860 2.37971 2.36260 2.38994 2.92358 2.93815 2.93643 2.08868 2.68333 2.82175 2.66349 2.81075 2.66652 2.89107 2.90133 2.09428 2.09360 2.67153 2.06782 2.67022 2.06808 2.82935 2.69020 2.06983 2.06970 2.68661 2.68822 2.66730 2.06996 2.65945 2.06921 2.67224 2.06987 2.67766 2.06997 2.07099 1.82115 1.98012 1.94722 1.89801 1.92344 1.89250 1.92229 2.11320 2.24761 1.92503 2.11570 2.24245 2.19352 2.21435 1.87502 2.18669 2.22148 1.87449 2.12035 2.17344 1.98914 1.99048 1.86939 1.88756 1.87815 1.96303 1.86923 2.05773 2.10052 2.12494 2.05649 2.10325 2.12345 2.07965 2.12296 2.08057 2.11216 2.09055 2.08047 2.11108 2.09101 2.08109 2.14163 2.05918 2.08233 2.09607 2.11255 2.07452 2.10251 2.06105 2.11962 2.09811 2.09014 2.09493 2.09353 2.09509 2.09456 2.09381 2.09432 2.09506 3.00973 -0.10721 -1.21047 1.95578 0.93324 -2.18369 -3.07367 0.10052 1.09115 -2.01784 -0.98110 2.19310 -0.45221 2.71270 1.56578 -1.55249 -2.62581 0.53910 -0.01189 3.12658 -3.14045 -0.00199 -3.03914 0.07742 0.08814 -3.07849 -0.00094 -3.13963 -3.12684 0.01765 3.11685 -0.05819 -0.02133 3.08682 0.00308 -3.13988 3.14093 -0.00203 -0.19365 1.88233 -2.39149 2.92381 -1.28340 0.72596 1.82424 -1.31591 -0.24676 2.89628 -2.30135 0.84169 0.00269 -3.13936 3.14133 -0.00071 -0.00133 3.13999 -3.14154 -0.00022 3.01376 -0.11723 -0.12931 3.02288 -0.00157 3.14029 3.14047 -0.00085 -3.13197 -0.00148 -0.00111 3.12938 3.13599 -0.00912 0.00463 -3.14048 -0.00264 3.13683 -3.13337 0.00610 -0.00437 3.13618 3.14086 -0.00177 0.00292 -3.13974 -3.13654 0.00398 0.00059 -3.13993 -3.13997 0.00269 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00031 0.00017 0.00037 0.00023 -0.00001 0.00003 -0.00008 -0.00003 -0.00017 -0.00028 -0.00017 -0.00027 0.00000 0.00001 -0.00001 0.00001 -0.00010 -0.00021 -0.00017 0.00004 -0.00007 -0.00003 0.00042 0.00033 0.00059 0.00051 0.00031 0.00022 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00034 0.00014 0.00043 0.00023 0.00000 0.00001 -0.00002 -0.00002 -0.00022 0.00003 -0.00002 0.00023 0.00015 0.00015 -0.00004 -0.00004 0.00007 0.00009 -0.00018 -0.00015 0.00005 0.00001 0.00006 0.00002 -0.00005 -0.00001 -0.00008 -0.00004 -0.00001 -0.00005 0.00003 -0.00001 2.36861 2.37971 2.36257 2.38990 2.92353 2.93813 2.93649 2.08865 2.68333 2.82176 2.66348 2.81075 2.66652 2.89121 2.90138 2.09427 2.09352 2.67154 2.06782 2.67022 2.06808 2.82942 2.69019 2.06983 2.06970 2.68663 2.68824 2.66732 2.06995 2.65944 2.06921 2.67222 2.06986 2.67767 2.06998 2.07100 1.82115 1.97999 1.94745 1.89784 1.92355 1.89246 1.92227 2.11320 2.24763 1.92502 2.11570 2.24245 2.19351 2.21435 1.87502 2.18668 2.22151 1.87447 2.12041 2.17345 1.98907 1.99019 1.86935 1.88749 1.87822 1.96329 1.86931 2.05773 2.10052 2.12493 2.05649 2.10326 2.12344 2.07963 2.12290 2.08066 2.11216 2.09054 2.08048 2.11108 2.09100 2.08110 2.14176 2.05908 2.08231 2.09607 2.11263 2.07443 2.10252 2.06102 2.11964 2.09812 2.09012 2.09494 2.09353 2.09510 2.09455 2.09381 2.09433 2.09505 3.00927 -0.10753 -1.21120 1.95518 0.93253 -2.18427 -3.07341 0.10089 1.09166 -2.01723 -0.98051 2.19378 -0.45131 2.71346 1.56649 -1.55192 -2.62509 0.53969 -0.01182 3.12664 -3.14044 -0.00198 -3.03883 0.07759 0.08851 -3.07826 -0.00095 -3.13960 -3.12692 0.01762 3.11667 -0.05847 -0.02150 3.08654 0.00308 -3.13986 3.14092 -0.00202 -0.19375 1.88212 -2.39167 2.92385 -1.28347 0.72593 1.82466 -1.31558 -0.24617 2.89678 -2.30104 0.84191 0.00269 -3.13933 3.14130 -0.00072 -0.00134 3.13998 -3.14156 -0.00024 3.01410 -0.11709 -0.12888 3.02311 -0.00157 3.14030 3.14044 -0.00087 -3.13219 -0.00145 -0.00113 3.12961 3.13615 -0.00897 0.00459 -3.14052 -0.00257 3.13692 -3.13355 0.00595 -0.00432 3.13620 3.14091 -0.00175 0.00287 -3.13975 -3.13662 0.00394 0.00058 -3.13999 -3.13994 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.004681 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.561059e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 5 6 6 6 7 7 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 8 9 10 14 8 9 10 23 7 8 12 9 13 11 14 24 25 15 26 16 27 17 16 28 29 18 19 20 30 21 31 22 32 22 33 34 1.2534 1.2593 1.2502 1.2647 1.5471 1.5548 1.5539 1.1053 1.42 1.4932 1.4095 1.4874 1.4111 1.5299 1.5353 1.1082 1.1079 1.4137 1.0942 1.413 1.0944 1.4972 1.4236 1.0953 1.0952 1.4217 1.4225 1.4115 1.0954 1.4073 1.095 1.4141 1.0953 1.417 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 10 7 7 8 6 6 9 1 1 5 2 2 5 3 3 5 10 10 10 14 14 24 6 6 15 7 7 16 4 4 11 12 12 16 13 13 15 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 23 10 23 23 8 12 12 9 13 13 5 6 6 5 7 7 5 11 11 14 24 25 24 25 25 15 26 26 16 27 27 11 17 17 16 28 28 15 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 104.3444 113.4527 111.5676 108.7477 110.2049 108.432 110.139 121.0773 128.7786 110.2958 121.2208 128.4831 125.6794 126.8728 107.431 125.2883 127.2816 107.4003 121.4872 124.529 113.9691 114.0463 107.1081 108.149 107.6103 112.4734 107.0992 117.8992 120.3507 121.7499 117.8283 120.5071 121.6645 119.1552 121.6367 119.2081 121.0181 119.7796 119.2024 120.956 119.8062 119.2378 122.7062 117.9822 119.3088 120.0957 121.0403 118.861 120.4647 118.0894 121.4455 120.2131 119.756 120.0308 119.9505 120.04 120.0094 119.9664 119.9957 120.0378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 23 23 8 8 10 10 23 23 8 8 9 9 23 23 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 3 3 3 5 5 5 10 10 24 24 25 25 6 6 26 26 7 7 27 27 4 4 11 11 12 12 28 28 14 14 19 19 14 14 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 1 6 1 6 1 6 2 7 2 7 2 7 3 11 3 11 3 11 9 13 9 13 1 5 1 5 15 26 15 26 2 5 2 5 16 27 16 27 14 24 25 14 24 25 4 17 4 17 4 17 16 28 16 28 15 29 15 29 18 19 18 19 13 29 13 29 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 172.4449 -6.1425 -69.3546 112.058 53.4709 -125.1165 -176.1083 5.7596 62.5184 -115.6137 -56.2128 125.6552 -25.9096 155.4263 89.7129 -88.9513 -150.4478 30.8881 -0.6812 179.1397 -179.9348 -0.1139 -174.1298 4.4358 5.0501 -176.3843 -0.0539 -179.8877 -179.155 1.0113 178.5821 -3.3341 -1.2222 176.8616 0.1767 -179.9017 179.9621 -0.1163 -11.0953 107.8495 -137.0225 167.5219 -73.5332 41.5947 104.5212 -75.3962 -14.1381 165.9446 -131.8575 48.2251 0.1539 -179.8721 179.9852 -0.0408 -0.0763 179.9081 -179.9969 -0.0125 172.6759 -6.7167 -7.4088 173.1985 -0.0902 179.9253 179.9356 -0.0488 -179.4486 -0.0848 -0.0637 179.3002 179.6792 -0.5223 0.2652 -179.9363 -0.1513 179.7269 -179.5289 0.3493 -0.2506 179.6901 179.9578 -0.1015 0.1674 -179.894 -179.7105 0.2281 0.0336 -179.905 -179.9072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.734838 0.000000 3.205839 3.943733 0.000000 6.366252 5.248960 3.684491 0.000000 2.441323 2.430526 2.394330 4.820816 0.000000 2.425171 3.550105 3.734961 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0.83140 0.18442 -0.04672 0.19273 1.17441 0.81410 0.75992 0.52131 0.84148 0.95111 0.81808 0.09464 0.11475 0.12077 1.17432 0.81385 0.75588 0.42196 0.85595 0.90693 0.86605 0.02428 -0.16980 -0.01228 1.17435 0.81393 0.75379 0.56080 0.84266 0.91361 0.87419 0.19939 0.02446 0.23179 1.17438 0.81399 0.75622 0.54717 0.81794 0.94562 0.85471 0.16206 0.18448 0.11652 1.17438 0.81410 0.75540 0.51330 0.83454 0.93427 0.85508 0.14409 0.15565 0.07010 1.17438 0.81411 0.75555 0.51993 0.84100 0.90963 0.87250 0.19991 -0.03673 0.18278 1.17441 0.81411 0.75815 0.52507 0.82606 0.92660 0.86085 0.12818 0.08440 0.13553 0.49685 0.20350 0.49594 0.21942 0.49756 0.22310 0.51216 0.20578 0.51311 0.20990 0.51573 0.23763 0.51586 0.23823 0.51403 0.20765 0.51344 0.21921 0.51885 0.24438 0.51851 0.24524 0.51863 0.24678 4.2705 5.5190 -1.0305 7.0539 -119.0632 -129.5919 -120.9632 1.5660 3.8441 -7.0534 4.1429 -6.3858 2.2429 1.5660 3.8441 -7.0534 142.5447 88.3871 -54.0684 33.7278 75.8420 -114.1679 31.2368 -3.0616 -30.9712 -18.7797 -6153.4568 -1883.5682 -1011.8844 -158.6385 243.7717 -109.0681 230.0702 176.3520 222.3722 -1409.7302 -1109.3720 -481.9373 83.5374 96.7738 -94.6499 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850460 0.000000 3.374489 3.930304 0.000000 6.128019 5.650859 3.579149 0.000000 2.495299 2.503079 2.450932 4.817500 0.000000 2.459018 3.601137 3.654194 6.922409 2.450957 0.000000 3.594146 2.463183 3.830664 6.814854 2.452116 1.419957 0.000000 1.253408 3.671881 2.897608 5.874964 1.547091 1.493208 2.388718 0.000000 3.666018 1.259290 3.257975 5.650652 1.554803 2.386165 1.487387 2.450059 0.000000 3.230387 3.092524 1.250235 3.412528 1.553890 3.523340 3.497202 2.592608 2.526855 0.000000 4.471542 3.394353 2.464143 2.418385 2.585855 4.891698 4.638373 3.920184 3.347070 1.529890 0.000000 3.130905 4.876490 4.709482 8.145341 3.832164 1.409456 2.463540 2.617733 3.723619 4.804196 6.237079 0.000000 4.872505 3.130021 4.987644 7.960546 3.834743 2.466676 1.411059 3.729510 2.610650 4.766783 5.832565 2.878916 0.000000 5.640893 4.461533 2.897552 1.264702 3.954164 6.040421 5.757057 5.154387 4.556656 2.571374 1.535316 7.310067 6.832105 0.000000 4.519880 5.228731 5.673304 9.116611 4.816510 2.418650 2.804129 3.855071 4.276423 5.778520 7.158366 1.413714 2.468327 8.173481 0.000000 5.227291 4.519740 5.790334 9.036065 4.817860 2.806930 2.418525 4.284143 3.847675 5.763690 6.988128 2.469689 1.413018 7.966933 1.423590 0.000000 6.530073 4.474415 3.427507 2.414045 4.642528 6.423486 5.901817 5.846128 4.796951 3.329765 2.615791 7.638093 6.732556 1.497229 8.286461 7.889279 0.000000 6.602092 3.576223 3.706178 3.704526 4.447164 5.980693 5.188184 5.695616 4.134865 3.477589 3.022483 7.182964 5.802634 2.561875 7.627297 7.022913 1.421693 0.000000 7.665046 5.839002 4.402612 2.837023 5.970186 7.627759 7.157693 7.066091 6.150453 4.564290 3.899754 8.760089 7.916866 2.502797 9.381303 9.003771 1.422545 2.454560 0.000000 7.771583 4.425831 4.819268 4.866266 5.651131 6.860480 5.944030 6.802111 5.090801 4.764591 4.432809 7.944506 6.272920 3.845782 8.182624 7.430614 2.454784 1.411476 2.825898 0.000000 8.687974 6.392035 5.369629 4.242964 6.909986 8.330884 7.719064 7.980363 6.826333 5.603751 5.069517 9.389758 8.263879 3.805884 9.833388 9.321016 2.456467 2.832143 1.407323 2.451345 0.000000 8.737323 5.796877 5.547605 5.084251 6.776062 7.991218 7.185837 7.866488 6.375669 5.688441 5.286195 9.020480 7.524531 4.332298 9.282774 8.599079 2.835988 2.449637 2.445292 1.414091 1.416957 0.000000 2.837874 2.836138 3.273563 4.898747 1.105284 3.245648 3.236899 2.207332 2.196845 2.173085 2.629224 4.582753 4.570583 4.148703 5.590017 5.585248 5.034597 4.923908 6.394710 6.204646 7.422366 7.343064 0.000000 4.397889 4.134003 3.070608 2.501374 2.910563 5.302657 5.243427 4.106416 3.976643 2.136894 1.108245 6.627123 6.531566 2.148245 7.676633 7.636361 3.502614 4.074274 4.648157 5.483506 5.920067 6.269926 2.597908 0.000000 4.939053 2.693188 3.229719 3.226023 2.677654 4.974979 4.445541 4.195524 3.002552 2.150321 1.107883 6.372428 5.523158 2.210202 7.155049 6.797348 2.864675 2.828440 4.246522 4.183899 5.245846 5.222158 2.569130 1.782591 0.000000 2.961276 5.775681 5.038591 8.462555 4.350326 2.177738 3.454318 2.905966 4.562775 5.238247 6.703948 1.094244 3.973094 7.757074 2.196361 3.469875 8.213872 7.913197 9.287012 8.739105 9.994978 9.745952 5.027171 6.968756 6.974222 0.000000 5.771263 2.958046 5.490768 8.148339 4.354922 3.457995 2.180967 4.568301 2.900660 5.178746 6.030001 3.973239 1.094383 6.949199 3.468358 2.194954 6.676920 5.575381 7.843481 5.878661 8.058573 7.172283 5.007967 6.808900 5.555820 5.067370 0.000000 5.272418 6.315871 6.587582 10.091652 5.853459 3.416665 3.899263 4.776675 5.371029 6.783717 8.198467 2.176329 3.450766 9.182144 1.095308 2.178952 9.283247 8.638689 10.328166 9.137518 10.744005 10.190461 6.612966 8.695663 8.233766 2.533599 4.363498 0.000000 6.314293 5.271078 6.763601 9.963941 5.855153 3.901980 3.417072 5.378650 4.769277 6.761488 7.936944 3.452136 2.175934 8.858500 2.179283 1.095240 8.656156 7.689123 9.722094 7.933229 9.912215 9.079694 6.605539 8.633114 7.684520 4.365235 2.531988 2.492941 0.000000 5.982342 2.498622 3.514897 4.066146 3.659444 5.214220 4.317976 4.982927 3.169690 3.011080 2.674655 6.472480 4.958736 2.813921 6.904155 6.254424 2.197059 1.095378 3.456237 2.164412 3.927321 3.433675 4.093635 3.732433 2.197986 7.259064 4.716842 7.952604 6.947809 0.000000 7.873993 6.613925 4.687736 2.476451 6.406606 8.150551 7.834298 7.434567 6.814678 4.914035 4.188467 9.270346 8.701704 2.664545 10.005483 9.750370 2.165515 3.435612 1.094979 3.920566 2.188005 3.447939 6.763130 4.725817 4.720887 9.693569 8.717957 10.935260 10.524110 4.349371 0.000000 8.085729 4.274789 5.389118 5.834189 5.900903 6.863040 5.788058 7.013392 5.061533 5.267317 5.067088 7.886204 5.885935 4.732279 7.947056 7.038694 3.445963 2.174077 3.921215 1.095326 3.444298 2.179386 6.471880 6.136113 4.647340 8.769803 5.332589 8.881566 7.419393 2.483839 5.015861 0.000000 9.597569 7.484181 6.242539 4.896606 7.928905 9.311179 8.746682 8.947965 7.893343 6.570628 6.034842 10.324228 9.271473 4.675676 10.763961 10.279981 3.448747 3.927521 2.173440 3.443754 1.095382 2.181784 8.445746 6.819156 6.275475 10.890148 9.072684 11.639535 10.846630 5.022677 2.526953 4.349257 0.000000 9.677926 6.569039 6.514070 6.156172 7.722038 8.768585 7.901013 8.768470 7.194712 6.699400 6.356454 9.724267 8.079315 5.428136 9.860279 9.097128 3.931910 3.441659 3.437991 2.179504 2.182536 1.095923 8.322462 7.353206 6.240466 10.483792 7.641089 10.722010 9.467457 4.334206 4.357039 2.510158 2.513394 0.000000 0.5219143 0.1656852 0.1405006 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10535 LenP2D= 33942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.93D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.328490576224 -992.349735063499 -0.021244487275 -990.242878431487 2.106856632012 -992.487375267623 -2.244496836136 -992.630284001767 -0.142908734144 -992.517425974869 0.112858026897 -992.690477268135 -0.173051293265 -992.719466829420 -0.028989561285 -992.720174593862 -0.000707764442 -992.720267902715 -0.000093308854 -992.720275161729 -0.000007259013 -992.720310072820 -0.000034911092 -992.720229276247 0.000080796573 -992.720324165465 -0.000094889218 -992.720326847617 -0.000002682152 -992.720327295999 -0.000000448382 -992.720327488133 -0.000000192134 -992.720327497071 -0.000000008938 -992.720327497972 -0.000000000901 -992.720327498116 -0.000000000144 -992.720327498169 -0.000000000053 -992.720327498 21 9.893207902757e+02 -5.641730543610e+03 1.997112091958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68014382e+00 2.17132379e+00 -4.05427313e-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 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026778362 -0.080619666 -0.016734122 -0.047743586 0.052774197 0.046035316 -0.014549458 -0.023385087 -0.073490031 -0.056104252 -0.055917571 0.015296824 0.012485182 -0.009717356 0.008399506 -0.011504063 -0.003928775 0.007798087 -0.006294324 -0.014581071 0.002223853 -0.022740393 0.078291964 0.016615392 0.048634033 -0.043426642 -0.038793196 0.014893282 0.019880729 0.064800282 -0.004928693 0.001980784 0.019896791 0.012842477 -0.002042747 -0.010867489 0.001707322 0.016667018 -0.000826063 0.046744629 0.044177443 -0.011388719 0.010623356 -0.011528913 -0.009751476 -0.005060746 0.016725666 0.005194974 -0.000463085 -0.007808767 0.002203370 0.009685288 0.002608919 0.007329243 -0.007870752 -0.007019673 -0.002824957 0.003467249 0.009132145 0.001358036 -0.006915796 -0.004749897 -0.006083261 -0.001713973 0.009828094 -0.006007143 -0.004853095 0.003375405 -0.004731331 -0.000661409 0.002498719 -0.004788203 0.003406208 -0.002460280 -0.005210793 0.000468444 -0.002040855 -0.000493724 -0.001495185 0.001807681 0.001245317 0.001839863 0.001075992 -0.001577501 0.001263291 0.002237881 -0.001004019 -0.000074296 0.000870388 0.000522686 0.000245196 -0.001670445 0.000775526 0.001623770 0.004148003 0.000888347 -0.002702730 -0.000514721 -0.003416132 -0.001032118 0.003331436 -0.002595389 0.080619666 0.022679215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.744678870097 -992.744711844276 -0.000032974178 -992.744711597608 0.000000246667 -992.744712013993 -0.000000416384 -992.744712134894 -0.000000120901 -992.744712148365 -0.000000013471 -992.744712149271 -0.000000000906 -992.744712149316 -0.000000000045 -992.744712149302 0.000000000014 -992.744712149 9 9.879803498739e+02 -5.554374501270e+03 1.954273025460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.795484 -18.785791 -18.785408 -18.758793 -10.029234 -10.025775 -10.019693 -9.997234 -9.957165 -9.954925 -9.953392 -9.953113 -9.952697 -9.950915 -9.950519 -9.928631 -9.924863 -9.921665 -9.919894 -9.917616 -9.916708 -9.914712 -0.992181 -0.985053 -0.978605 -0.953791 -0.835255 -0.788172 -0.778487 -0.732810 -0.723902 -0.704845 -0.687318 -0.682703 -0.618554 -0.614140 -0.580683 -0.556202 -0.545361 -0.536045 -0.518392 -0.499361 -0.468876 -0.467477 -0.459289 -0.455948 -0.450469 -0.426936 -0.426593 -0.421219 -0.411240 -0.403179 -0.400494 -0.396363 -0.386509 -0.382658 -0.375576 -0.373248 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0.601026 0.610924 0.618297 0.640598 0.653749 0.660642 0.671517 0.679782 0.703768 0.709362 0.726466 0.758679 0.767352 0.773352 0.788134 0.790819 0.802697 0.818618 0.828877 0.842472 0.863478 0.866316 0.885907 0.902435 0.905238 0.928763 0.939372 0.963086 0.967162 0.975936 0.988345 0.990697 1.013575 1.022446 1.041576 1.062145 1.096593 1.104438 1.116843 1.129165 1.134626 1.147073 1.152754 1.195445 1.200253 1.262248 1.280842 1.304141 1.369286 1.416477 1.426931 1.503801 1.628818 1.689343 1.731189 1.742396 22.244854 22.332020 22.437992 22.477050 22.502691 22.530605 22.538539 22.547863 22.579629 22.582263 22.632761 22.646399 22.653769 22.659891 22.672985 22.680904 22.749382 22.771359 41.498518 41.533667 41.545641 41.553184 29.116567 29.116214 29.116515 29.116952 15.954856 15.956393 15.954713 15.955984 15.951430 15.951349 15.956061 15.955549 15.954950 15.952952 15.954522 15.952950 15.953532 15.956039 15.953918 15.955513 15.955625 15.954442 2.578758 2.676412 2.693145 2.630985 1.559884 1.514168 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PT5835.600S 2018-02-19T16:01:07.000+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 34 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.093462 -0.156207 -0.110828 -0.156494 -0.470889 0.266501 0.250009 -0.053850 0.008601 0.225765 -0.668980 -0.376916 -0.382276 0.087753 -0.210115 -0.210581 0.362860 -0.388987 -0.373077 -0.250913 -0.233051 -0.233356 0.299644 0.284633 0.279336 0.282061 0.276988 0.246646 0.245909 0.278315 0.267347 0.236767 0.236257 0.234589 0.00000 -10.02577 -10.01969 -9.99723 -9.95716 -9.95492 -9.95339 -9.95311 -9.95270 -9.95092 -9.95052 -9.92863 -9.92486 -9.92166 -9.91989 -9.91762 -9.91671 -9.91471 -0.99218 -0.98505 -0.97860 -0.95379 -0.83525 -0.78817 -0.77849 -0.73281 -0.72390 -0.70485 -0.68732 -0.68270 -0.61855 -0.61414 -0.58068 -0.55620 -0.54536 -0.53605 -0.51839 -0.49936 -0.46888 -0.46748 -0.45929 -0.45595 -0.45047 -0.42694 -0.42659 -0.42122 -0.41124 -0.40318 -0.40049 -0.39636 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79548 -18.78579 -18.78541 -18.75879 -10.02923 -10.02577 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13256 0.85909 0.98312 0.85749 1.20573 1.08788 1.06463 0.37141 0.21754 0.35661 1.13254 0.85911 0.97750 0.86542 1.10470 1.22216 1.03723 0.32109 0.33945 0.33031 1.13257 0.85907 0.98306 0.85966 1.32978 0.96174 1.06841 0.42335 0.33113 0.19718 1.13255 0.85913 0.97834 0.86654 1.20913 1.10012 1.05113 0.37078 0.25809 0.37704 1.17424 0.81391 0.71943 0.69420 0.87239 0.87122 0.92707 0.06024 0.08636 0.23098 1.17437 0.81374 0.75786 0.46689 0.87264 0.91035 0.82250 0.01649 -0.21283 0.11207 1.17435 0.81375 0.75623 0.46013 0.85686 0.93549 0.81941 0.02605 -0.17185 0.08110 1.17461 0.81368 0.78749 0.36341 0.83901 0.87649 0.74802 0.19067 0.06661 0.17071 1.17463 0.81366 0.78788 0.38239 0.82078 0.88494 0.75301 0.13431 0.11525 0.12334 1.17470 0.81378 0.79359 0.36862 0.89470 0.67406 0.86000 0.02077 0.15791 0.01391 1.17421 0.81402 0.72319 0.72378 0.86242 0.94778 0.90049 0.08189 0.24639 0.18279 1.17440 0.81400 0.75708 0.55813 0.85630 0.95099 0.79947 0.13054 0.15853 0.16131 1.17440 0.81399 0.75644 0.56117 0.86010 0.94499 0.80099 0.13845 0.14505 0.17275 1.17464 0.81376 0.79073 0.36931 0.85180 0.86689 0.73437 0.08547 0.04642 0.13555 1.17445 0.81412 0.76106 0.53470 0.87240 0.91022 0.80652 0.17772 -0.04939 0.20303 1.17445 0.81413 0.76053 0.53337 0.85253 0.94107 0.79784 0.07818 0.10018 0.15206 1.17437 0.81387 0.75440 0.45903 0.88047 0.90043 0.82403 -0.05760 -0.18354 0.11076 1.17439 0.81392 0.75387 0.59029 0.88972 0.91085 0.80670 0.18514 0.01160 0.22117 1.17441 0.81401 0.75649 0.55807 0.86180 0.95393 0.78632 0.12214 0.16535 0.15732 1.17441 0.81411 0.75498 0.52914 0.86975 0.93360 0.80370 0.07062 0.14689 0.15594 1.17441 0.81414 0.75492 0.53509 0.88748 0.90673 0.81241 0.17792 -0.04101 0.20989 1.17445 0.81413 0.75945 0.53486 0.86689 0.92752 0.79645 0.08408 0.08019 0.18728 0.50258 0.19771 0.49886 0.21423 0.50200 0.21939 0.50998 0.20735 0.51056 0.21125 0.51362 0.24114 0.51368 0.24178 0.51463 0.21692 0.50999 0.21285 0.51539 0.25142 0.51531 0.25105 0.51542 0.25170 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 34 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.136061 -0.189509 -0.145958 -0.202855 -0.450043 0.265926 0.248456 -0.030692 0.009799 0.227961 -0.656974 -0.360725 -0.368322 0.131057 -0.204829 -0.204344 0.323799 -0.357656 -0.349826 -0.253140 -0.231968 -0.225284 0.299709 0.286910 0.278609 0.282669 0.278193 0.245233 0.244537 0.268450 0.277162 0.233190 0.233640 0.232885 0.00000 1.44375173e+00 2.37404807e+00 -1.63784064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6697 6.0342 -0.4163 7.0747 -106.0323 -133.5484 -123.1663 0.8535 -0.8589 -8.0486 14.8834 -12.6328 -2.2506 0.8535 -0.8589 -8.0486 95.5798 101.1236 -36.5329 29.4665 91.1030 -111.3444 23.5019 -9.6790 -34.3064 -6.8959 -6824.7862 -1954.4618 -793.7074 -110.4568 68.1080 -108.4178 192.0601 40.5136 172.7123 -1599.6817 -1297.7593 -450.5137 19.7158 32.4802 -50.6584 0 -992.7447121 6.535E-9 1.776E-5 11.0654467,-9.3921639,-1.6732828,0.634568,-0.6385958,-5.9839338 C01 [X(C18H12O4)] 1.4437517 2.3740481 -0.1637841 @ 0.000005074 -0.000010452 0.000003010 -0.000000646 -0.000005936 0.000006928 -0.000002933 -0.000001447 0.000028774 0.000008487 0.000022940 0.000001594 0.000051697 0.000000195 0.000054883 0.000011327 -0.000000374 -0.000001112 -0.000000405 0.000000840 0.000002019 -0.000028703 0.000021093 -0.000019708 -0.000011909 -0.000005587 -0.000016163 0.000012112 0.000006964 -0.000089682 -0.000029880 0.000010971 0.000088562 -0.000000979 0.000005694 -0.000000181 -0.000001184 0.000000865 -0.000003810 -0.000001107 -0.000036582 -0.000038834 -0.000001455 0.000002761 0.000001138 -0.000002722 0.000000732 0.000001907 -0.000006276 -0.000002463 0.000007359 -0.000004185 0.000003148 0.000015036 -0.000005195 0.000003757 -0.000009240 -0.000003609 0.000006144 -0.000006029 0.000002208 -0.000010599 0.000004472 0.000008436 -0.000000183 0.000006425 -0.000016593 -0.000000265 -0.000010772 0.000008271 -0.000001398 -0.000004754 0.000015583 -0.000022675 -0.000010934 -0.000000235 0.000002653 -0.000001804 -0.000000890 0.000001375 0.000001571 -0.000001220 0.000003455 -0.000001379 -0.000001513 0.000003136 0.000000652 0.000001247 0.000009385 -0.000014535 0.000002262 -0.000003529 0.000001786 -0.000000483 -0.000002677 0.000001973 -0.000001197 -0.000000146 -0.000000605 -0.000003384 -0.000001794 0.000001455 280.19019999999983 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260506 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31200.inp" -scrdir="/scratch/" chk=000260506-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 000260506 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000032 0.056252 0.019352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.673667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.3764455465 244 576 244 76 76 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 34 34 34 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850460 0.000000 3.374489 3.930305 0.000000 6.128019 5.650859 3.579148 0.000000 2.495299 2.503079 2.450933 4.817500 0.000000 2.459017 3.601137 3.654194 6.922408 2.450957 0.000000 3.594145 2.463183 3.830664 6.814854 2.452116 1.419956 0.000000 1.253407 3.671882 2.897608 5.874964 1.547091 1.493208 2.388718 0.000000 3.666018 1.259290 3.257975 5.650651 1.554803 2.386165 1.487387 2.450060 0.000000 3.230387 3.092524 1.250235 3.412528 1.553890 3.523340 3.497202 2.592609 2.526855 0.000000 4.471543 3.394353 2.464143 2.418384 2.585855 4.891698 4.638373 3.920185 3.347070 1.529890 0.000000 3.130905 4.876491 4.709483 8.145341 3.832165 1.409457 2.463540 2.617734 3.723619 4.804197 6.237080 0.000000 4.872505 3.130021 4.987644 7.960546 3.834743 2.466676 1.411059 3.729510 2.610650 4.766782 5.832564 2.878916 0.000000 5.640893 4.461533 2.897551 1.264701 3.954164 6.040420 5.757056 5.154387 4.556656 2.571373 1.535316 7.310067 6.832104 0.000000 4.519879 5.228731 5.673304 9.116610 4.816510 2.418651 2.804129 3.855071 4.276422 5.778520 7.158366 1.413714 2.468327 8.173481 0.000000 5.227290 4.519740 5.790334 9.036064 4.817859 2.806930 2.418525 4.284143 3.847675 5.763690 6.988128 2.469688 1.413018 7.966933 1.423590 0.000000 6.530073 4.474416 3.427507 2.414045 4.642528 6.423486 5.901817 5.846128 4.796951 3.329766 2.615791 7.638093 6.732556 1.497229 8.286461 7.889279 0.000000 6.602092 3.576224 3.706178 3.704526 4.447164 5.980693 5.188184 5.695616 4.134865 3.477589 3.022482 7.182965 5.802634 2.561875 7.627297 7.022913 1.421693 0.000000 7.665046 5.839002 4.402612 2.837023 5.970186 7.627759 7.157693 7.066091 6.150452 4.564290 3.899753 8.760089 7.916865 2.502797 9.381303 9.003771 1.422544 2.454559 0.000000 7.771582 4.425831 4.819268 4.866265 5.651131 6.860479 5.944029 6.802111 5.090800 4.764590 4.432808 7.944506 6.272919 3.845782 8.182624 7.430613 2.454784 1.411476 2.825897 0.000000 8.687975 6.392035 5.369630 4.242965 6.909987 8.330884 7.719063 7.980363 6.826332 5.603751 5.069516 9.389758 8.263879 3.805884 9.833387 9.321015 2.456467 2.832142 1.407323 2.451344 0.000000 8.737323 5.796878 5.547605 5.084251 6.776062 7.991218 7.185837 7.866489 6.375669 5.688442 5.286195 9.020481 7.524531 4.332298 9.282774 8.599079 2.835988 2.449637 2.445292 1.414091 1.416956 0.000000 2.837875 2.836138 3.273563 4.898747 1.105284 3.245648 3.236899 2.207332 2.196845 2.173085 2.629224 4.582754 4.570582 4.148702 5.590017 5.585248 5.034598 4.923908 6.394709 6.204645 7.422366 7.343065 0.000000 4.397890 4.134003 3.070608 2.501374 2.910564 5.302657 5.243427 4.106417 3.976643 2.136894 1.108246 6.627123 6.531565 2.148245 7.676633 7.636361 3.502614 4.074274 4.648157 5.483506 5.920067 6.269926 2.597908 0.000000 4.939053 2.693187 3.229718 3.226023 2.677654 4.974979 4.445540 4.195524 3.002551 2.150321 1.107883 6.372428 5.523157 2.210203 7.155049 6.797347 2.864675 2.828441 4.246522 4.183898 5.245846 5.222158 2.569130 1.782591 0.000000 2.961275 5.775681 5.038591 8.462554 4.350326 2.177738 3.454317 2.905965 4.562774 5.238247 6.703948 1.094243 3.973094 7.757073 2.196361 3.469875 8.213872 7.913197 9.287011 8.739104 9.994977 9.745952 5.027171 6.968756 6.974221 0.000000 5.771263 2.958045 5.490768 8.148338 4.354921 3.457994 2.180967 4.568301 2.900659 5.178746 6.030001 3.973239 1.094383 6.949199 3.468358 2.194954 6.676920 5.575381 7.843480 5.878660 8.058572 7.172283 5.007966 6.808899 5.555819 5.067369 0.000000 5.272417 6.315871 6.587582 10.091651 5.853459 3.416665 3.899263 4.776675 5.371029 6.783717 8.198466 2.176328 3.450766 9.182143 1.095307 2.178952 9.283247 8.638689 10.328166 9.137517 10.744005 10.190461 6.612966 8.695663 8.233766 2.533599 4.363498 0.000000 6.314292 5.271078 6.763601 9.963940 5.855153 3.901981 3.417072 5.378650 4.769277 6.761488 7.936944 3.452135 2.175934 8.858500 2.179282 1.095240 8.656156 7.689123 9.722093 7.933229 9.912215 9.079694 6.605539 8.633114 7.684520 4.365234 2.531988 2.492941 0.000000 5.982341 2.498622 3.514897 4.066146 3.659444 5.214219 4.317975 4.982927 3.169689 3.011080 2.674655 6.472480 4.958736 2.813921 6.904154 6.254424 2.197059 1.095379 3.456237 2.164412 3.927321 3.433675 4.093635 3.732433 2.197986 7.259064 4.716841 7.952604 6.947808 0.000000 7.873993 6.613925 4.687736 2.476452 6.406607 8.150551 7.834298 7.434568 6.814678 4.914036 4.188467 9.270347 8.701704 2.664546 10.005483 9.750370 2.165515 3.435611 1.094979 3.920565 2.188005 3.447939 6.763130 4.725817 4.720888 9.693569 8.717957 10.935260 10.524110 4.349372 0.000000 8.085729 4.274789 5.389118 5.834189 5.900902 6.863039 5.788058 7.013392 5.061532 5.267317 5.067087 7.886203 5.885934 4.732279 7.947055 7.038694 3.445963 2.174077 3.921215 1.095326 3.444297 2.179386 6.471879 6.136113 4.647340 8.769802 5.332588 8.881565 7.419392 2.483839 5.015861 0.000000 9.597568 7.484181 6.242539 4.896606 7.928904 9.311179 8.746681 8.947964 7.893342 6.570627 6.034841 10.324228 9.271473 4.675676 10.763961 10.279981 3.448746 3.927520 2.173440 3.443754 1.095382 2.181784 8.445746 6.819156 6.275474 10.890147 9.072683 11.639534 10.846630 5.022677 2.526952 4.349257 0.000000 9.677925 6.569039 6.514070 6.156172 7.722038 8.768585 7.901013 8.768470 7.194711 6.699400 6.356453 9.724267 8.079314 5.428136 9.860279 9.097127 3.931910 3.441658 3.437991 2.179503 2.182536 1.095922 8.322462 7.353206 6.240465 10.483791 7.641088 10.722010 9.467456 4.334206 4.357039 2.510157 2.513394 0.000000 C18H12O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,15,16,18,19,12,13,11,17,6,7,14,10,5,8,9,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:34O1O1O1O1CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s3s5;s10;s6;s7;s4s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s5;s11;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5219143 0.1656852 0.1405006 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= 12246 NPrTT= 64044 LenC2= 10535 LenP2D= 33942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.93D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.347229922387 -992.327178677920 0.020051244467 -990.091673100211 2.235505577710 -992.425044118351 -2.333371018140 -992.608230601972 -0.183186483621 -992.565009200522 0.043221401450 -992.693972700740 -0.128963500218 -992.743828072833 -0.049855372094 -992.744479132595 -0.000651059762 -992.744800021880 -0.000320889285 -992.744821742341 -0.000021720461 -992.744682292372 0.000139449970 -992.744584512759 0.000097779613 -992.744693334463 -0.000108821704 -992.744697205570 -0.000003871107 -992.744697853316 -0.000000647746 -992.744698071787 -0.000000218471 -992.744698085704 -0.000000013917 -992.744698086984 -0.000000001281 -992.744698087184 -0.000000000200 -992.744698087160 0.000000000025 -992.744698087 21 9.879804286056e+02 -5.554374759245e+03 1.954273187006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.73D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.84D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.31D-01 8.23D-02. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.23D-04 2.05D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D-07 2.59D-05. 16 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.49D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.03D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.953 13.531 230.677 -8.893 6.321 134.359 403.385 29.405 541.590 -30.215 51.574 300.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4068.900S 2018-02-19T16:18:14.000+01:00 -18.79548 -18.78579 -18.78541 -18.75879 -10.02923 -10.02577 -10.01969 -9.99723 -9.95717 -9.95493 -9.95340 -9.95312 -9.95270 -9.95091 -9.95053 -9.92863 -9.92486 -9.92166 -9.91989 -9.91761 -9.91670 -9.91471 -0.99218 -0.98505 -0.97861 -0.95379 -0.83525 -0.78817 -0.77849 -0.73281 -0.72390 -0.70485 -0.68732 -0.68270 -0.61856 -0.61414 -0.58068 -0.55620 -0.54536 -0.53605 -0.51839 -0.49936 -0.46888 -0.46748 -0.45929 -0.45595 -0.45047 -0.42694 -0.42659 -0.42122 -0.41124 -0.40318 -0.40049 -0.39636 -0.38651 -0.38266 -0.37558 -0.37325 -0.37143 -0.36194 -0.35873 -0.34956 -0.34490 -0.33932 -0.33378 -0.32048 -0.31789 -0.30735 -0.27257 -0.27025 -0.25144 -0.23909 -0.23659 -0.23143 -0.22594 -0.20692 -0.13938 -0.11847 -0.09992 -0.09028 -0.04720 -0.04009 -0.03422 -0.01123 0.06715 0.07821 0.08281 0.08537 0.09627 0.09658 0.10265 0.10601 0.10769 0.11975 0.12107 0.12681 0.13404 0.13803 0.15085 0.15789 0.16681 0.16853 0.17780 0.18623 0.19565 0.19938 0.20543 0.21115 0.21595 0.22142 0.23023 0.24192 0.24540 0.25161 0.25397 0.25646 0.27178 0.27400 0.27978 0.28256 0.29384 0.30095 0.30459 0.30828 0.31520 0.31784 0.32485 0.33102 0.33354 0.34097 0.34282 0.34923 0.35371 0.35573 0.36684 0.36943 0.37375 0.37648 0.38090 0.38810 0.39290 0.39925 0.40408 0.41038 0.41297 0.41868 0.42553 0.43507 0.43849 0.44574 0.45377 0.46029 0.46733 0.47492 0.47967 0.49755 0.50393 0.51921 0.52945 0.53121 0.54641 0.56129 0.57631 0.58324 0.58544 0.59050 0.60102 0.61092 0.61827 0.64058 0.65374 0.66070 0.67150 0.67980 0.70375 0.70936 0.72648 0.75868 0.76735 0.77337 0.78816 0.79082 0.80267 0.81864 0.82889 0.84248 0.86348 0.86631 0.88591 0.90245 0.90524 0.92877 0.93941 0.96308 0.96720 0.97593 0.98835 0.99073 1.01359 1.02245 1.04165 1.06219 1.09657 1.10443 1.11688 1.12919 1.13464 1.14705 1.15276 1.19547 1.20026 1.26222 1.28089 1.30417 1.36930 1.41648 1.42693 1.50379 1.62882 1.68936 1.73119 1.74240 22.24485 22.33202 22.43799 22.47705 22.50270 22.53060 22.53853 22.54787 22.57963 22.58227 22.63276 22.64640 22.65376 22.65989 22.67299 22.68091 22.74938 22.77136 41.49852 41.53367 41.54564 41.55319 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 34 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.136055 -0.189552 -0.145957 -0.202912 -0.449933 0.265805 0.248472 -0.030758 0.009819 0.227995 -0.656970 -0.360737 -0.368306 0.131237 -0.204766 -0.204328 0.323720 -0.357618 -0.349940 -0.253198 -0.232019 -0.225240 0.299658 0.286917 0.278616 0.282705 0.278198 0.245213 0.244527 0.268439 0.277216 0.233222 0.233668 0.232861 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 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.136055 -0.189552 -0.145957 -0.202912 -0.150276 0.265805 0.248472 -0.030758 0.009819 0.227995 -0.091437 -0.078032 -0.090108 0.131237 0.040447 0.040199 0.323720 -0.089179 -0.072724 -0.019976 0.001649 0.007621 0.00000 1.55735959e+00 2.24371960e+00 5.36133550e-01 2.43953093e+02 1.35314919e+01 2.30676979e+02 -8.89322073e+00 6.32084747e+00 1.34359059e+02 -9.8716 -3.0039 -0.0005 -0.0004 0.0002 2.4461 17.1978 18.0813 40.2254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1089 18.0495 40.2038 45.2514 55.6620 92.0072 118.5846 131.5338 146.1258 168.8530 198.8169 212.6414 228.1667 236.7587 326.0750 362.0575 400.1862 401.4488 425.1311 433.5969 455.4406 496.3370 514.5649 524.9109 534.4293 560.7793 588.7346 608.5863 612.8694 646.3597 683.1969 696.7887 713.9583 748.9806 764.3865 771.9396 785.0987 807.1724 831.5057 864.1465 899.9465 911.0274 917.4469 954.6559 970.7140 985.6993 988.6045 995.4056 1004.2089 1010.5882 1013.3618 1014.4743 1029.7131 1047.2908 1069.6243 1082.5813 1089.5125 1129.2460 1170.5377 1173.4659 1175.6644 1189.7205 1194.8377 1213.0844 1248.4451 1277.6772 1282.2642 1288.8409 1324.1448 1388.6950 1410.5697 1427.2744 1436.9708 1452.8076 1454.2471 1483.3532 1571.3856 1588.9088 1597.4706 1598.3764 1612.2488 1621.7793 1632.0779 1667.5894 2983.8899 3039.1822 3041.0420 3128.6758 3138.6465 3141.0724 3148.6986 3154.6876 3159.1010 3166.3888 3169.3961 3175.4524 6.5397 6.3307 8.6318 4.9521 5.2366 8.7787 5.8299 8.0543 7.3276 5.6794 7.3744 6.0355 4.4575 6.9594 10.6718 4.3782 3.1324 3.0772 4.0481 4.2750 3.0944 4.7877 6.7784 7.4974 6.2672 6.9567 4.9634 3.7818 6.3878 6.2913 5.2636 1.9637 4.8945 2.1471 2.3788 4.0229 1.9887 2.9896 3.6510 1.2446 3.8042 1.7391 3.0645 1.5169 4.2004 1.4277 5.9265 1.3923 3.2394 1.3489 2.9949 1.3693 2.3464 2.3761 3.2909 2.3939 1.6051 1.3127 1.3136 1.1114 1.1644 1.8530 1.1299 1.5346 3.7381 2.0529 1.6318 2.4016 1.3210 8.8087 7.4957 1.1827 2.0889 2.5160 2.5873 2.1721 7.1506 7.7654 7.2577 7.1428 6.4011 9.9120 9.3528 11.4955 1.0598 1.0846 1.0982 1.0852 1.0883 1.0867 1.0927 1.0904 1.0962 1.0958 1.1012 1.1004 0.0011 0.0012 0.0082 0.0060 0.0096 0.0438 0.0483 0.0821 0.0922 0.0954 0.1717 0.1608 0.1367 0.2298 0.6685 0.3381 0.2956 0.2922 0.4311 0.4735 0.3782 0.6949 1.0574 1.2171 1.0546 1.2889 1.0136 0.8253 1.4136 1.5486 1.4475 0.5617 1.4700 0.7097 0.8189 1.4124 0.7222 1.1476 1.4873 0.5476 1.8153 0.8504 1.5198 0.8145 2.3320 0.8173 3.4127 0.8128 1.9247 0.8117 1.8120 0.8303 1.4659 1.5355 2.2183 1.6530 1.1226 0.9863 1.0604 0.9017 0.9482 1.5453 0.9504 1.3306 3.4327 1.9745 1.5807 2.3505 1.3646 10.0086 8.7872 1.4195 2.5413 3.1287 3.2238 2.8159 10.4030 11.5509 10.9123 10.7516 9.8032 15.3601 14.6782 18.8346 5.5594 5.9026 5.9838 6.2588 6.3168 6.3172 6.3831 6.3939 6.4458 6.4728 6.5170 6.5377 0.9593 0.8380 3.8961 1.9254 1.5833 2.1126 2.2616 3.0113 3.1161 0.2794 0.0125 5.5995 5.3543 0.1568 7.2973 0.7062 0.6587 1.7858 1.3169 0.6087 0.7062 4.4269 1.0435 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