Gaussian 09 GINC-KIMIK2078 CBGUSER 000267645 EM64L-G09RevD.01 2-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 238.13869999999986 0 1 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3707.inp" -scrdir="/scratch/" chk=000267645.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 000267645 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 12 12 13 13 14 15 16 18 11 12 10 26 13 28 11 14 15 15 16 14 18 17 18 17 30 31 10 12 13 19 11 20 21 22 23 24 25 16 27 17 29 1.4268 1.4596 1.4256 0.9936 1.4294 0.9832 1.4835 1.3989 1.4353 1.337 1.406 1.3762 1.3612 1.3823 1.3699 1.3682 1.0088 1.008 1.544 1.5361 1.5341 1.1213 1.5622 1.1136 1.1186 1.1024 1.1022 1.1084 1.1061 1.4382 1.0834 1.4282 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 13 11 11 14 15 14 17 17 17 30 10 10 10 12 12 13 2 2 2 9 9 11 1 1 1 4 4 10 1 1 1 9 9 22 3 3 3 9 9 24 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 26 28 14 15 15 16 18 18 30 31 31 12 13 19 13 19 19 9 11 20 11 20 20 4 10 21 10 21 21 9 22 23 22 23 23 9 24 25 24 25 25 6 16 16 5 27 27 14 17 17 8 16 16 7 29 29 110.2924 109.1889 110.8898 125.186 128.4787 106.304 105.94 113.1527 118.8981 120.2835 120.8361 118.8719 104.4783 112.422 107.5021 112.5409 110.2862 109.4193 107.2028 108.4612 109.5573 104.5701 112.9034 113.805 107.4243 108.256 105.9966 111.2905 109.8645 113.6715 106.8986 106.9213 103.5194 113.7923 114.234 110.6016 111.7457 102.5724 108.5836 112.9029 111.1919 109.4513 129.502 105.6645 124.8332 112.0012 120.7831 127.2151 110.0902 133.1795 116.73 118.5617 118.8423 122.5958 127.5425 116.8541 115.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 16 16 15 15 18 18 14 14 18 18 17 17 30 30 31 31 12 12 12 13 13 13 19 19 19 10 10 10 13 13 13 19 19 19 10 10 10 12 12 12 19 19 19 2 2 2 9 9 9 20 20 20 4 4 6 6 5 5 14 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 12 12 12 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 4 10 21 9 22 23 9 11 20 9 24 25 1 10 21 1 10 21 6 16 6 16 5 27 5 27 4 27 14 17 4 16 7 29 8 16 6 29 7 16 7 16 2 11 20 2 11 20 2 11 20 1 22 23 1 22 23 1 22 23 3 24 25 3 24 25 3 24 25 1 4 21 1 4 21 1 4 21 5 17 5 17 7 8 7 8 111.4145 -8.8676 -131.1687 20.8094 -101.4079 141.7572 164.352 -83.2528 41.5094 43.8354 165.0494 -79.1692 -172.2641 -53.9254 72.8698 10.0526 128.3913 -104.8135 2.045 -178.183 -179.8444 -0.0724 178.1529 -1.5789 0.1255 -179.6063 -0.1212 179.5895 0.0725 -179.7329 -179.8825 0.385 -0.1287 179.9122 -179.719 0.1526 -0.1347 179.8248 -179.4536 0.6798 -0.5245 179.6089 133.1201 18.0972 -106.1346 -104.5469 140.4303 16.1984 15.9336 -99.0893 136.6789 -23.8844 93.9156 -137.7557 -146.1396 -28.3396 99.9891 91.3671 -150.8329 -22.5043 44.0408 -70.9782 165.5501 161.692 46.673 -76.7987 -75.3277 169.6533 46.1816 -120.5491 121.6138 -3.0683 -6.4112 -124.2483 111.0696 117.2423 -0.5949 -125.2769 0.0031 179.8442 179.7888 -0.3701 179.8715 -0.2623 0.0762 179.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8148 LenP2D= 27005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.63D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00237 0.00476 0.00549 0.01056 0.01507 0.01588 0.01668 0.01702 0.01846 0.01900 0.01950 0.02112 0.02113 0.02125 0.02217 0.02796 0.03052 0.04048 0.04175 0.04514 0.05015 0.05382 0.05552 0.05685 0.05915 0.06078 0.06106 0.06603 0.07260 0.09559 0.10108 0.11293 0.11975 0.12942 0.14213 0.14869 0.15305 0.15790 0.16002 0.16006 0.17285 0.19143 0.19940 0.20782 0.22886 0.23374 0.24105 0.24293 0.24824 0.24984 0.25011 0.26024 0.27161 0.27908 0.28947 0.31381 0.31460 0.31640 0.32127 0.32834 0.32985 0.33221 0.33362 0.33438 0.34411 0.34581 0.35576 0.35719 0.37042 0.38894 0.40080 0.40328 0.42542 0.43225 0.44976 0.46152 0.46270 0.46564 0.48815 0.49270 0.50054 0.51326 0.51515 0.53773 0.55065 0.89695 RFO step: Lambda=-9.79633051D-08. 1 2 0.00085520 0.00000045 0.00000189 0.00000187 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 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 2.76388 2.85368 2.73466 1.94947 2.76278 1.89240 2.79686 2.63772 2.65702 2.54645 2.65906 2.59229 2.58766 2.60606 2.57322 2.57918 1.92426 1.92431 2.91444 2.90872 2.91041 2.09222 2.93463 2.10723 2.09539 2.09376 2.08087 2.10632 2.08755 2.68278 2.05251 2.69516 2.06616 1.88334 1.84432 1.88106 2.17966 2.24118 1.85906 1.81723 1.96137 2.07338 2.09253 2.07863 2.11202 1.76744 1.94557 1.88226 2.04395 1.92527 1.89176 1.94846 2.00790 1.93740 1.77531 1.90594 1.88036 1.90324 1.85444 1.91896 1.96115 1.90016 1.92535 1.84206 1.88957 1.86081 1.95838 1.99126 1.91511 1.92824 1.93899 1.85301 1.90969 1.94475 1.88849 2.24801 1.83966 2.19550 1.97105 2.11456 2.19742 1.93774 2.31178 2.03366 2.07191 2.07602 2.13526 2.22643 2.03018 2.02657 2.32939 0.21179 -1.87168 0.24880 -1.85125 2.37248 -3.11574 -1.10430 1.03646 -0.62633 1.49654 -2.73732 -2.85764 -0.80635 1.33179 0.38309 2.43438 -1.71067 0.08207 -3.06586 -3.14050 -0.00525 3.06637 -0.09340 0.00956 3.13297 -0.00937 -3.13176 0.00577 -3.14092 3.13836 0.00430 -0.00244 3.14010 -3.13778 0.00403 -0.00164 3.13901 3.14040 -0.00143 -0.00076 3.14059 2.86330 0.71326 -1.27091 -1.23322 2.89993 0.91576 0.84141 -1.30862 2.99039 -0.60369 1.45062 -2.64069 -2.72287 -0.66857 1.52331 1.38619 -2.84269 -0.65081 1.14692 -0.99318 -3.08081 -3.11293 1.03015 -1.05748 -0.92204 -3.06213 1.13342 -2.69445 1.50867 -0.61516 -0.58545 -2.66552 1.49383 1.41770 -0.66236 -2.78620 -0.00023 -3.13761 3.13528 -0.00211 -3.13858 0.00324 -0.00231 3.13951 0.00007 -0.00002 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00010 0.00007 -0.00007 -0.00008 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00011 -0.00004 0.00012 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00007 -0.00001 -0.00003 -0.00003 0.00007 -0.00006 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00011 -0.00007 0.00000 0.00010 0.00005 0.00002 0.00009 -0.00006 0.00005 -0.00004 -0.00004 0.00000 0.00000 -0.00015 0.00006 0.00007 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00071 0.00069 0.00071 -0.00074 -0.00071 -0.00071 -0.00067 -0.00074 -0.00067 0.00090 0.00089 0.00082 0.00080 0.00071 0.00084 0.00055 0.00046 0.00059 -0.00030 -0.00019 -0.00010 0.00001 0.00023 0.00014 0.00001 -0.00008 -0.00003 0.00007 0.00004 0.00005 0.00015 0.00001 -0.00013 0.00017 -0.00009 -0.00006 0.00016 -0.00014 0.00001 -0.00002 0.00002 -0.00001 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00008 -0.00018 -0.00015 -0.00018 0.00047 0.00043 0.00037 0.00044 0.00041 0.00034 0.00049 0.00045 0.00039 -0.00095 -0.00080 -0.00085 -0.00088 -0.00074 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-0.00023 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00008 -0.00013 0.00008 -0.00005 0.00009 -0.00007 0.00003 0.00011 -0.00008 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00007 -0.00011 0.00005 0.00016 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00013 0.00004 0.00002 0.00004 -0.00006 0.00009 0.00007 -0.00003 -0.00004 0.00000 0.00006 -0.00007 0.00003 -0.00008 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00013 0.00002 -0.00012 -0.00008 -0.00006 -0.00005 -0.00192 -0.00181 -0.00186 0.00041 0.00040 0.00054 0.00143 0.00133 0.00149 0.00118 0.00108 0.00124 -0.00053 -0.00028 -0.00034 -0.00009 0.00039 0.00014 0.00016 -0.00008 -0.00016 0.00009 0.00011 0.00014 0.00031 0.00000 -0.00034 0.00046 -0.00023 -0.00017 0.00043 -0.00036 0.00008 0.00001 -0.00002 -0.00009 0.00009 -0.00006 0.00000 0.00002 -0.00013 -0.00007 -0.00008 -0.00023 -0.00017 0.00008 0.00008 0.00002 0.00020 0.00020 0.00014 0.00025 0.00025 0.00019 -0.00020 -0.00019 -0.00029 -0.00022 -0.00021 -0.00031 -0.00019 -0.00017 -0.00028 -0.00006 0.00002 -0.00007 0.00004 0.00013 0.00003 0.00000 0.00009 -0.00001 -0.00001 -0.00004 0.00024 0.00021 -0.00015 -0.00008 -0.00012 -0.00005 2.76411 2.85361 2.73478 1.94956 2.76272 1.89236 2.79681 2.63775 2.65701 2.54644 2.65910 2.59226 2.58765 2.60607 2.57321 2.57918 1.92425 1.92431 2.91436 2.90873 2.91036 2.09223 2.93460 2.10721 2.09534 2.09377 2.08088 2.10632 2.08755 2.68274 2.05252 2.69514 2.06616 1.88332 1.84428 1.88092 2.17988 2.24095 1.85908 1.81720 1.96140 2.07335 2.09252 2.07859 2.11208 1.76752 1.94545 1.88234 2.04390 1.92536 1.89169 1.94849 2.00801 1.93732 1.77532 1.90591 1.88032 1.90323 1.85443 1.91888 1.96104 1.90021 1.92551 1.84207 1.88957 1.86085 1.95835 1.99127 1.91509 1.92811 1.93903 1.85304 1.90974 1.94469 1.88858 2.24808 1.83963 2.19546 1.97105 2.11462 2.19735 1.93777 2.31170 2.03370 2.07192 2.07601 2.13526 2.22644 2.03015 2.02660 2.32926 0.21181 -1.87180 0.24872 -1.85131 2.37243 -3.11766 -1.10611 1.03461 -0.62592 1.49694 -2.73678 -2.85621 -0.80501 1.33328 0.38427 2.43546 -1.70943 0.08154 -3.06614 -3.14084 -0.00533 3.06676 -0.09326 0.00972 3.13289 -0.00953 -3.13166 0.00588 -3.14078 3.13866 0.00430 -0.00278 3.14056 -3.13802 0.00387 -0.00120 3.13865 3.14048 -0.00141 -0.00078 3.14051 2.86339 0.71320 -1.27091 -1.23320 2.89980 0.91569 0.84133 -1.30885 2.99022 -0.60361 1.45070 -2.64066 -2.72268 -0.66837 1.52346 1.38644 -2.84244 -0.65061 1.14672 -0.99336 -3.08110 -3.11315 1.02995 -1.05779 -0.92222 -3.06231 1.13314 -2.69451 1.50870 -0.61523 -0.58541 -2.66539 1.49387 1.41770 -0.66228 -2.78621 -0.00024 -3.13765 3.13551 -0.00190 -3.13874 0.00316 -0.00243 3.13946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.003571 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700906e-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 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 12 12 13 13 14 15 16 18 11 12 10 26 13 28 11 14 15 15 16 14 18 17 18 17 30 31 10 12 13 19 11 20 21 22 23 24 25 16 27 17 29 1.4626 1.5101 1.4471 1.0316 1.462 1.0014 1.48 1.3958 1.406 1.3475 1.4071 1.3718 1.3693 1.3791 1.3617 1.3648 1.0183 1.0183 1.5423 1.5392 1.5401 1.1072 1.5529 1.1151 1.1088 1.108 1.1012 1.1146 1.1047 1.4197 1.0861 1.4262 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 13 11 11 14 15 14 17 17 17 30 10 10 10 12 12 13 2 2 2 9 9 11 1 1 1 4 4 10 1 1 1 9 9 22 3 3 3 9 9 24 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 26 28 14 15 15 16 18 18 30 31 31 12 13 19 13 19 19 9 11 20 11 20 20 4 10 21 10 21 21 9 22 23 22 23 23 9 24 25 24 25 25 6 16 16 5 27 27 14 17 17 8 16 16 7 29 29 107.9077 105.6717 107.7769 124.8851 128.41 106.5161 104.1195 112.3783 118.7956 119.8934 119.0967 121.0099 101.2668 111.4732 107.8455 117.1098 110.3098 108.3897 111.6383 115.0444 111.0048 101.7177 109.2023 107.737 109.0478 106.2517 109.9482 112.3658 108.8711 110.3147 105.542 108.2641 106.6168 112.2067 114.091 109.728 110.48 111.0961 106.1699 109.4174 111.4257 108.2027 128.8016 105.4046 125.7927 112.9327 121.1551 125.9029 111.0243 132.4551 116.5201 118.7114 118.9474 122.3412 127.5651 116.3208 116.114 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 16 16 15 15 18 18 14 14 18 18 17 17 30 30 31 31 12 12 12 13 13 13 19 19 19 10 10 10 13 13 13 19 19 19 10 10 10 12 12 12 19 19 19 2 2 2 9 9 9 20 20 20 4 4 6 6 5 5 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 11 11 11 12 12 12 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 4 10 21 9 22 23 9 11 20 9 24 25 1 10 21 1 10 21 6 16 6 16 5 27 5 27 4 27 14 17 4 16 7 29 8 16 6 29 7 16 7 16 2 11 20 2 11 20 2 11 20 1 22 23 1 22 23 1 22 23 3 24 25 3 24 25 3 24 25 1 4 21 1 4 21 1 4 21 5 17 5 17 7 8 7 133.4641 12.1344 -107.2396 14.2552 -106.0688 135.933 -178.5187 -63.2717 59.385 -35.8862 85.7456 -156.8368 -163.7305 -46.2002 76.3059 21.9494 139.4797 -98.0143 4.7023 -175.661 -179.9374 -0.3007 175.6901 -5.3515 0.5477 179.5061 -0.5369 -179.4364 0.3308 -179.9615 179.8146 0.2464 -0.1396 179.9146 -179.7818 0.2311 -0.0938 179.852 179.9316 -0.0818 -0.0438 179.9428 164.0548 40.8668 -72.8177 -70.6581 166.1539 52.4694 48.2095 -74.9785 171.337 -34.5886 83.1144 -151.3001 -156.0092 -38.3062 87.2793 79.4229 -162.8742 -37.2886 65.7137 -56.9048 -176.5173 -178.358 59.0235 -60.5891 -52.8288 -175.4473 64.9402 -154.3803 86.4407 -35.2461 -33.5438 -152.7228 85.5904 81.2283 -37.9507 -159.6375 -0.0129 -179.7719 179.638 -0.121 -179.8276 0.1858 -0.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13869999999986 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.403228 0.000000 4.704470 3.238334 0.000000 2.346080 3.494743 5.006513 0.000000 4.137867 5.734933 6.745952 2.298977 0.000000 4.488655 3.421393 5.141595 2.509946 3.651224 0.000000 6.432814 5.854462 7.056888 4.119338 3.787610 2.449856 0.000000 6.972631 7.452885 8.370649 4.713459 3.129880 4.237252 2.364574 0.000000 2.406943 2.391351 2.453876 3.558857 5.568133 4.689188 6.874353 7.902411 0.000000 2.423394 1.425633 2.848122 2.514824 4.686844 3.180920 5.465099 6.710734 1.544044 0.000000 1.426788 2.425603 4.331818 1.483489 3.733375 3.132979 5.252413 6.150814 2.457295 1.562241 0.000000 1.459576 3.515243 3.793169 3.308113 5.024173 5.179732 7.169204 7.772523 1.536093 2.435079 2.368663 0.000000 3.706576 3.367855 1.429436 4.503182 6.216069 5.338763 7.298482 8.301811 1.534069 2.558200 3.736867 2.553356 0.000000 3.691298 3.807525 5.321578 1.398866 2.331146 1.376184 2.742858 3.721213 4.434632 3.102804 2.559133 4.521205 5.166915 0.000000 2.822204 4.867890 5.987838 1.435300 1.336955 3.621918 4.545820 4.378840 4.469304 3.752173 2.628796 3.780125 5.286064 2.268088 0.000000 4.547406 5.225696 6.400860 2.260878 1.405972 2.494638 2.419754 2.452897 5.563372 4.389285 3.704587 5.400002 6.164670 1.438176 2.190128 0.000000 5.924382 6.110752 7.205127 3.594459 2.600843 2.870323 1.382347 1.368163 6.720002 5.444298 4.959120 6.724675 7.188455 2.440416 3.602709 1.428151 0.000000 5.787104 4.652122 6.098022 3.644153 4.114945 1.361171 1.369880 3.611973 5.962829 4.478265 4.467317 6.467053 6.448926 2.284667 4.482772 2.733778 2.370164 0.000000 2.940246 2.345381 2.847150 4.343078 6.483673 5.303264 7.627467 8.806295 1.121307 2.163973 3.018762 2.193463 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85941 0.94295 0.89465 1.07070 1.13297 1.23643 0.26442 0.33342 0.38748 1.13229 0.85951 0.94134 0.91030 1.15842 1.05195 1.25086 0.40124 0.28785 0.46323 1.13229 0.85954 0.94436 0.88851 1.32689 0.96723 1.16920 0.50933 0.20474 0.41644 1.15927 0.83089 0.83135 0.72402 1.00518 0.97243 1.09121 0.16071 0.08545 0.35169 1.15979 0.83030 0.88543 0.76665 0.97319 1.03705 0.90217 0.08193 0.18315 0.25685 1.15970 0.83039 0.87858 0.74158 1.04484 0.96428 0.93332 0.17992 0.04040 0.29738 1.15972 0.83040 0.88355 0.73129 1.05987 0.94996 0.92579 0.21945 0.01140 0.29610 1.15904 0.83135 0.82188 0.73083 1.00809 1.00172 1.15473 0.24333 0.18631 0.46777 1.17429 0.81403 0.72695 0.58420 0.87713 0.86493 0.90108 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-111.7303 0.3381 -6.4513 6.0169 14.6378 -4.6452 -9.9926 0.3381 -6.4513 6.0169 -66.2187 -36.0283 -11.0763 -1.8077 44.6161 23.5688 -44.7252 7.6683 -2.1796 -0.4956 -3721.1027 -1129.4471 -651.7207 -111.6207 -96.3434 48.4024 89.8797 136.3183 119.7713 -951.6225 -890.8980 -340.2552 116.6466 58.0873 34.0814 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 0 238.13869999999986 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693261 0.000000 4.857522 2.844567 0.000000 2.396362 3.288662 5.542781 0.000000 4.206197 5.420603 7.706347 2.295487 0.000000 4.478945 2.689111 5.348859 2.495956 3.649855 0.000000 6.444003 5.108560 7.639627 4.102384 3.781901 2.450068 0.000000 6.997792 6.830613 9.322999 4.684620 3.108300 4.227375 2.360730 0.000000 2.428014 2.473594 2.466789 3.705342 5.902389 4.571279 6.917825 8.129950 0.000000 2.412891 1.447120 3.027088 2.520177 4.733441 3.038552 5.377519 6.680669 1.542256 0.000000 1.462580 2.531487 4.454863 1.480034 3.725788 3.106693 5.226738 6.115944 2.400623 1.552939 0.000000 1.510101 3.693422 3.883800 3.549014 5.464878 5.171851 7.311876 8.093903 1.539230 2.382308 2.403703 0.000000 3.826247 3.091002 1.462001 4.931235 7.036553 5.363848 7.644327 9.015965 1.540122 2.547457 3.802838 2.627119 0.000000 3.722255 3.306986 5.858353 1.395824 2.329971 1.371782 2.728333 3.695727 4.513820 3.054495 2.549882 4.693452 5.529330 0.000000 2.883343 4.686778 6.789758 1.406036 1.347521 3.590544 4.523998 4.358051 4.769263 3.788397 2.598693 4.205360 6.005885 2.245245 0.000000 4.580366 4.721114 7.203600 2.239760 1.407114 2.484996 2.416581 2.445314 5.762668 4.368034 3.677270 5.695347 6.778747 1.419664 2.172758 0.000000 5.948628 5.474121 8.006157 3.572891 2.592945 2.863449 1.379068 1.364843 6.881991 5.398091 4.930235 6.981802 7.761145 2.420267 3.584333 1.426218 0.000000 5.788686 3.868583 6.411292 3.633439 4.111380 1.369332 1.361691 3.599069 5.889657 4.356940 4.448030 6.501025 6.553026 2.277535 4.457615 2.725830 2.359050 0.000000 2.839097 2.619861 2.646746 4.169149 6.434317 4.935098 7.356875 8.656527 1.107155 2.156593 2.723722 2.185874 2.161861 4.968131 5.271891 6.270000 7.379578 6.262959 0.000000 2.818483 2.120011 3.327956 2.596133 4.499797 3.014916 5.094812 6.301721 2.180203 1.115100 2.170293 2.707674 2.727448 2.960553 3.706509 4.116842 5.077338 4.191557 3.077139 0.000000 2.115478 2.660531 4.759939 2.116983 4.213395 3.346318 5.482358 6.466049 2.861438 2.199267 1.108835 3.058263 4.323399 2.965942 3.161208 4.098524 5.272009 4.649238 2.741897 3.076965 0.000000 2.134649 4.227788 4.185505 3.843953 5.493169 5.459143 7.423068 8.073450 2.210419 2.841206 3.029364 1.107971 2.792712 4.919197 4.329255 5.783260 7.035703 6.706469 3.106825 2.716710 3.899287 0.000000 2.108077 4.531036 4.407097 4.422834 6.265954 6.150542 8.312612 9.028241 2.228330 3.348108 3.214796 1.101151 3.161971 5.645527 4.949925 6.614168 7.942435 7.499877 2.461484 3.790635 3.620662 1.806598 0.000000 4.034109 3.467650 2.133752 4.913024 6.813263 5.325530 7.415904 8.686167 2.180765 2.764794 4.045054 2.884914 1.114618 5.432056 5.884380 6.564281 7.494179 6.422994 3.085150 2.473515 4.785310 2.623772 3.590665 0.000000 4.324036 4.093335 2.063324 5.798828 7.890573 6.428477 8.724089 10.027087 2.198927 3.514939 4.580001 2.923588 1.104682 6.523556 6.780105 7.747916 8.790257 7.642018 2.550219 3.742886 5.031910 3.068037 3.090257 1.797765 0.000000 4.071965 1.031614 3.751690 2.995597 4.881217 1.727447 4.109396 5.939674 3.339649 1.991208 2.718184 4.354382 3.989560 2.608598 4.375893 3.985579 4.575548 2.845477 3.564322 2.352618 2.855252 4.796724 5.267748 4.180024 5.036730 0.000000 2.628326 5.278091 7.100172 2.176422 2.170730 4.580285 5.606806 5.277990 4.864097 4.196340 2.898270 3.982471 6.147565 3.276370 1.086142 3.233481 4.623002 5.523152 5.343193 4.175948 3.442012 4.084065 4.544510 6.057361 6.778722 5.141490 0.000000 4.656802 1.965683 1.001415 4.953687 7.107566 4.471896 6.767817 8.548743 2.466177 2.518736 3.969395 3.972969 2.008550 5.109075 6.278514 6.483511 7.210414 5.501991 2.607775 2.905081 4.204572 4.361658 4.636366 2.558889 2.864024 2.826599 6.712065 0.000000 6.555029 4.053317 6.427007 4.559528 5.203804 2.097188 2.088128 4.447631 6.307066 4.832690 5.165787 7.120403 6.801706 3.271529 5.496889 3.818914 3.329193 1.093363 6.612185 4.711100 5.286893 7.353871 8.112501 6.708951 7.895304 3.051971 6.546081 5.480438 0.000000 6.964453 7.317833 9.761028 4.787286 2.821106 4.839541 3.286816 1.018272 8.356979 6.988615 6.262132 8.132452 9.313605 4.051568 4.161372 2.654928 2.070018 4.423690 8.905957 6.603045 6.647150 8.070969 9.011998 8.967193 10.274674 6.501045 4.939938 9.041083 5.349651 0.000000 7.931756 7.448250 9.938760 5.585048 4.123243 4.781821 2.542712 1.018303 8.921710 7.434431 6.978374 8.983438 9.735045 4.482136 5.354452 3.356812 2.061902 3.897517 9.438217 7.037289 7.294586 8.957699 9.942401 9.387680 10.774831 6.502043 6.291114 9.130373 4.554731 1.772631 0.000000 0.8810634 0.2535249 0.2057745 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8102 LenP2D= 26874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -886.932171932960 -886.916045445792 0.016126487168 -887.121404711677 -0.205359265884 -887.125155199634 -0.003750487957 -887.166752995514 -0.041597795880 -887.169602182942 -0.002849187427 -887.169906921363 -0.000304738422 -887.169936851778 -0.000029930414 -887.169941583548 -0.000004731770 -887.170028575742 -0.000086992194 -887.170028668137 -0.000000092395 -887.170028839648 -0.000000171511 -887.170028962044 -0.000000122396 -887.170028970578 -0.000000008535 -887.170028971307 -0.000000000729 -887.170028971369 -0.000000000062 -887.170028971385 -0.000000000015 -887.170028971 17 8.834870617540e+02 -4.787460893125e+03 1.659725747688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77258479e-01 6.15352755e-01 -1.45812085e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002053786 0.009723248 -0.014428989 0.005191144 -0.028793287 -0.006942538 -0.005278403 -0.023643724 0.011541843 -0.012816294 0.005649034 0.005842039 -0.008598791 0.005140927 0.004620057 0.011896926 0.003800095 -0.005481212 -0.000214436 0.001863681 0.000086960 0.004727853 0.000691055 -0.002420487 0.005681911 0.006213168 0.000886466 -0.003935621 0.003961539 -0.002720727 -0.010888560 0.004461532 -0.000059974 0.007985387 0.008150980 -0.003750421 0.002551410 0.007481709 0.003300938 -0.011808022 0.000013461 0.005029098 0.006165614 -0.021281113 -0.004576148 0.011862109 -0.003644037 -0.006004113 0.001297588 -0.005080012 -0.000299046 -0.005494380 0.000266467 0.002415570 -0.008331875 0.002556226 0.004399073 0.001127616 0.008227770 -0.003631981 -0.000690833 -0.004902781 0.010783179 0.004713191 -0.000042425 0.006515377 0.004128985 0.000504485 0.006142285 0.001975355 0.004878111 -0.005366389 0.001924896 0.007491180 -0.001249114 -0.001245231 0.001728049 -0.000523861 0.000353175 0.001572551 -0.000436774 0.001617258 -0.004040098 -0.004829836 0.000929610 0.006574128 -0.000239392 0.002280142 0.008709480 -0.000733524 -0.005053937 -0.008231401 0.002131638 0.028793287 0.007129700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.191598451246 -887.191616148131 -0.000017696884 -887.191615698375 0.000000449756 -887.191616403819 -0.000000705444 -887.191616412981 -0.000000009162 -887.191616415286 -0.000000002305 -887.191616415659 -0.000000000374 -887.191616415693 -0.000000000034 -887.191616415736 -0.000000000043 -887.191616416 9 8.833014042282e+02 -4.784350920655e+03 1.657942941566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794007 -18.759091 -18.735288 -14.085434 -14.042892 -14.033841 -14.020313 -14.016202 -10.015090 -10.014731 -9.997894 -9.985068 -9.984774 -9.972948 -9.966873 -9.955713 -9.945674 -9.924808 -0.988236 -0.961512 -0.933949 -0.922711 -0.905442 -0.882256 -0.840348 -0.812970 -0.741296 -0.722077 -0.696838 -0.631072 -0.617802 -0.610092 -0.601512 -0.557083 -0.543587 -0.529109 -0.512447 -0.490158 -0.483270 -0.475002 -0.464255 -0.446008 -0.428407 -0.425233 -0.416227 -0.414361 -0.404322 -0.399141 -0.394748 -0.380706 -0.360605 -0.344858 -0.342098 -0.336425 -0.318452 -0.304032 -0.279280 -0.272050 -0.260283 -0.256867 -0.247848 -0.239617 -0.230354 -0.222157 -0.217487 -0.201788 -0.081739 -0.057389 -0.027242 0.008400 0.037499 0.048763 0.075483 0.078903 0.081333 0.089706 0.094217 0.101648 0.103619 0.117588 0.123601 0.128120 0.129313 0.132132 0.146852 0.157169 0.161196 0.166365 0.170649 0.180263 0.185645 0.196955 0.206452 0.214337 0.223638 0.227130 0.230759 0.235357 0.242828 0.248467 0.252179 0.264213 0.273084 0.284530 0.289100 0.292713 0.294690 0.309018 0.318085 0.321947 0.331004 0.340677 0.355991 0.363395 0.368716 0.374268 0.375565 0.387015 0.389862 0.403555 0.415631 0.424165 0.427073 0.434634 0.439660 0.456048 0.474570 0.480882 0.495545 0.506278 0.512035 0.540077 0.551219 0.564070 0.577282 0.594269 0.603425 0.622120 0.624909 0.660404 0.665900 0.667511 0.698245 0.718682 0.738117 0.743878 0.788048 0.796602 0.805316 0.806554 0.833468 0.841101 0.857707 0.876074 0.893161 0.914368 0.926970 0.938120 0.949992 0.961510 0.968142 0.982051 0.994827 1.019174 1.031298 1.055786 1.065949 1.080093 1.086725 1.116360 1.128563 1.147222 1.160669 1.174649 1.194635 1.215548 1.239903 1.261779 1.313029 1.343089 1.367847 1.420006 1.451905 1.461979 1.535361 1.667867 1.764179 1.777633 22.326484 22.434989 22.444566 22.485161 22.516138 22.557373 22.561378 22.592078 22.651675 22.692354 31.431715 31.466257 31.501650 31.527235 31.546630 41.515785 41.528714 41.556757 29.117559 29.117489 29.118689 22.043856 22.045724 22.045975 22.047250 22.046217 15.956539 15.959065 15.952944 15.956318 15.955531 15.958050 15.958891 15.951000 15.959851 15.955530 1.991172 2.108242 2.451973 1.906903 2.539025 1.971457 2.092340 2.142219 1.717056 1.877306 1.796769 1.725644 1.725972 1.764893 1.641992 1.597916 1.342994 1.492630 1.559437 1.587479 1.541338 1.719730 1.399842 1.327551 1.434205 1.366342 1.493570 1.776274 1.438864 1.576914 1.364076 1.331233 1.382686 1.720591 1.435392 1.701747 1.574573 1.917530 2.136526 1.685914 1.824496 1.999124 1.933568 2.218137 2.104319 2.147795 1.683827 2.234645 1.779636 1.890927 1.955277 2.120370 1.930831 1.499109 1.666462 1.844924 1.702705 1.465371 1.336975 1.673608 1.877755 1.571915 1.826619 1.338048 1.533521 1.929177 1.749574 1.578451 2.088943 1.735546 1.718391 1.873512 1.341927 1.818612 2.014849 1.736720 1.762964 1.596862 1.500091 1.772067 1.722771 1.407902 1.851508 1.431935 1.503460 1.719803 1.823773 2.038921 1.565849 1.420156 1.650973 2.228128 2.131359 1.816449 1.863908 1.998609 1.949768 1.960418 2.229729 1.944262 2.270747 2.329777 2.084046 2.048388 2.212897 2.031792 2.390660 2.082700 2.022738 2.637932 2.172267 1.963615 2.668482 3.066791 2.079862 2.440516 2.627137 2.424637 2.412186 2.250593 2.330977 2.113308 2.128805 2.352412 2.184711 2.326995 2.334099 2.661546 2.720770 2.566651 2.832088 2.705928 2.700145 2.601484 2.763186 2.757733 2.779413 2.541954 2.974477 3.024423 2.935328 2.877709 2.864835 2.772720 2.792234 2.764614 2.898006 2.810475 2.846973 2.794911 2.933725 2.662874 2.824232 2.930568 2.821166 2.890087 2.783039 2.915316 3.192629 2.944260 3.229772 3.384597 3.358969 3.666875 3.885190 3.899415 4.156321 4.926237 5.042225 5.062692 57.407350 57.407005 57.403314 57.397597 57.409871 57.403473 57.394905 57.392340 57.378736 57.395423 80.071376 80.072896 80.071083 80.069988 80.069407 105.849509 105.845119 105.844886 8.833014042282D+02 PT5538.500S Fri Mar 2 08:54:51 2018 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.254749 -0.456995 -0.418545 -0.212212 -0.076509 -0.070385 -0.067533 -0.605028 -0.202619 -0.126270 -0.092086 -0.346317 -0.365073 0.148155 -0.200197 -0.097044 0.168387 -0.359931 0.279227 0.288929 0.280614 0.207532 0.235763 0.210827 0.202976 0.370665 0.290378 0.352677 0.239443 0.342745 0.333179 0.00000 -14.03384 -14.02031 -14.01620 -10.01509 -10.01473 -9.99789 -9.98507 -9.98477 -9.97295 -9.96687 -9.95571 -9.94567 -9.92481 -0.98824 -0.96151 -0.93395 -0.92271 -0.90544 -0.88226 -0.84035 -0.81297 -0.74130 -0.72208 -0.69684 -0.63107 -0.61780 -0.61009 -0.60151 -0.55708 -0.54359 -0.52911 -0.51245 -0.49016 -0.48327 -0.47500 -0.46426 -0.44601 -0.42841 -0.42523 -0.41623 -0.41436 -0.40432 -0.39914 -0.39475 -0.38071 -0.36060 -0.34486 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8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85931 0.94883 0.91231 1.00991 1.09169 1.29743 0.24967 0.33506 0.42595 1.13229 0.85951 0.93558 0.92484 1.13566 1.00035 1.31655 0.35682 0.29766 0.52068 1.13233 0.85952 0.94388 0.90530 1.13684 0.97732 1.32902 0.36477 0.27680 0.52312 1.15923 0.83092 0.83303 0.70322 0.99786 0.98394 1.10307 0.12606 0.08466 0.37082 1.15984 0.83025 0.88847 0.78235 1.00401 1.00884 0.88585 0.10178 0.16052 0.26165 1.15963 0.83048 0.86691 0.76996 1.07225 0.95325 0.93839 0.26185 0.03070 0.31359 1.15971 0.83040 0.88414 0.72833 1.05289 0.96693 0.92170 0.16204 0.04110 0.31327 1.15906 0.83134 0.82202 0.74043 0.98400 1.00735 1.16388 0.21196 0.20218 0.48146 1.17428 0.81404 0.72496 0.58064 0.86525 0.85916 0.91918 0.04884 0.05610 0.15901 1.17441 0.81404 0.73748 0.56762 0.89285 0.74927 0.91676 0.07348 0.04043 0.15279 1.17448 0.81400 0.75048 0.56950 0.75290 0.80385 0.96664 0.02129 0.05644 0.15384 1.17445 0.81414 0.74383 0.65481 0.74437 0.90743 0.91957 0.09893 0.11296 0.18415 1.17441 0.81422 0.74101 0.62848 0.94614 0.72592 0.90957 0.18653 0.06843 0.14041 1.17426 0.81408 0.76582 0.25084 0.88181 0.87712 0.84161 0.01713 -0.04786 0.18183 1.17444 0.81416 0.78243 0.44577 0.85443 0.88357 0.81908 0.10553 0.12522 0.19216 1.17420 0.81400 0.75251 0.38379 0.91421 0.85390 0.87816 0.03691 0.07758 0.21406 1.17442 0.81407 0.77945 0.24696 0.87560 0.88815 0.78315 0.06629 0.02471 0.17434 1.17446 0.81421 0.78219 0.46400 0.83091 0.96200 0.76341 0.18371 0.15163 0.20082 0.51032 0.20761 0.51214 0.27129 0.51145 0.22876 0.51365 0.27638 0.51568 0.24675 0.51386 0.31447 0.51646 0.27027 0.43980 0.15661 0.50733 0.19851 0.46618 0.15523 0.51472 0.23180 0.48545 0.16428 0.48557 0.17548 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.262572 -0.479948 -0.448898 -0.192809 -0.083567 -0.197000 -0.060513 -0.603673 -0.201451 -0.119133 -0.063416 -0.354646 -0.335126 0.243362 -0.196784 -0.099305 0.172865 -0.327339 0.282068 0.216579 0.259790 0.209974 0.237561 0.171666 0.213270 0.403598 0.294156 0.378594 0.253484 0.350267 0.338946 0.00000 -1.16382369e+00 1.25154597e+00 8.14439157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9581 3.1811 0.2070 4.3489 -99.6854 -114.7605 -105.7292 13.1045 -5.7641 3.2146 7.0396 -8.0355 0.9958 13.1045 -5.7641 3.2146 -201.8204 -15.8007 -10.9007 -38.1098 101.3695 7.5709 -15.7644 -0.6430 -1.8084 5.1132 -4460.8579 -1277.5194 -359.1917 309.4611 -131.8682 179.6287 139.8909 141.8849 153.2062 -1229.1965 -891.6153 -296.7910 141.8716 33.2265 35.1595 0 -887.1916164 6.243E-9 2.298E-5 5.2337959,-5.9741717,0.7403758,9.7428623,-4.2854875,2.3899903 C01 [X(C10H13N5O3)] -1.1638237 1.251546 0.0814439 @ 0.000043871 0.000059404 0.000005777 0.000032834 0.000006403 -0.000023231 0.000020852 -0.000012588 -0.000005880 -0.000008492 -0.000011147 0.000019185 -0.000031216 0.000029718 0.000015791 -0.000001158 0.000054597 -0.000008513 0.000016941 0.000004158 0.000009288 0.000004162 0.000001090 -0.000004188 -0.000012222 -0.000029115 0.000010958 0.000017796 0.000015625 0.000005990 -0.000016871 -0.000021881 -0.000014833 0.000006017 0.000004246 0.000012243 -0.000057845 0.000036111 0.000031393 -0.000016588 -0.000045153 0.000026242 0.000066902 -0.000046234 -0.000042276 0.000026969 -0.000021177 -0.000007941 -0.000009149 0.000009586 0.000002600 -0.000017548 -0.000013294 -0.000053400 0.000006961 -0.000003651 -0.000002976 -0.000007980 -0.000000979 -0.000008171 -0.000002167 0.000012050 0.000011146 0.000000631 0.000005202 0.000003521 0.000006566 0.000000070 0.000008089 -0.000006100 0.000003876 -0.000006190 0.000004219 -0.000005031 -0.000024377 -0.000044359 -0.000059077 0.000048407 -0.000018421 0.000011931 0.000005894 -0.000014696 0.000008822 -0.000013290 0.000011606 0.000005259 0.000009984 0.000000866 0.000003129 -0.000006037 -0.000002381 -0.000001948 -0.000005208 238.13869999999986 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267645 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13869999999986 0 1 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24594.inp" -scrdir="/scratch/" chk=000267645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267645 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000066 0.052778 0.016361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.951801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.9149988109 206 484 206 66 66 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 31 31 31 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 0 238.13869999999986 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693261 0.000000 4.857522 2.844567 0.000000 2.396361 3.288662 5.542782 0.000000 4.206197 5.420602 7.706347 2.295487 0.000000 4.478945 2.689111 5.348859 2.495957 3.649855 0.000000 6.444002 5.108560 7.639627 4.102384 3.781901 2.450068 0.000000 6.997791 6.830613 9.322999 4.684620 3.108300 4.227374 2.360730 0.000000 2.428014 2.473594 2.466789 3.705342 5.902389 4.571279 6.917825 8.129950 0.000000 2.412890 1.447120 3.027088 2.520177 4.733441 3.038553 5.377519 6.680670 1.542256 0.000000 1.462580 2.531487 4.454863 1.480034 3.725788 3.106694 5.226738 6.115944 2.400623 1.552939 0.000000 1.510101 3.693422 3.883800 3.549014 5.464878 5.171851 7.311876 8.093903 1.539230 2.382308 2.403704 0.000000 3.826248 3.091002 1.462001 4.931236 7.036553 5.363848 7.644328 9.015966 1.540122 2.547457 3.802839 2.627119 0.000000 3.722255 3.306986 5.858353 1.395824 2.329971 1.371783 2.728333 3.695727 4.513820 3.054496 2.549882 4.693452 5.529330 0.000000 2.883342 4.686777 6.789758 1.406036 1.347522 3.590545 4.523998 4.358051 4.769262 3.788397 2.598693 4.205360 6.005886 2.245245 0.000000 4.580365 4.721114 7.203600 2.239760 1.407113 2.484996 2.416581 2.445314 5.762668 4.368035 3.677270 5.695347 6.778748 1.419664 2.172758 0.000000 5.948628 5.474121 8.006156 3.572891 2.592945 2.863449 1.379067 1.364843 6.881991 5.398091 4.930235 6.981802 7.761146 2.420266 3.584333 1.426218 0.000000 5.788685 3.868583 6.411292 3.633439 4.111379 1.369331 1.361691 3.599069 5.889657 4.356940 4.448029 6.501025 6.553026 2.277535 4.457614 2.725830 2.359049 0.000000 2.839097 2.619861 2.646746 4.169149 6.434317 4.935098 7.356875 8.656527 1.107156 2.156593 2.723722 2.185874 2.161861 4.968131 5.271891 6.270000 7.379577 6.262959 0.000000 2.818483 2.120011 3.327956 2.596133 4.499797 3.014916 5.094811 6.301721 2.180203 1.115100 2.170293 2.707675 2.727449 2.960554 3.706509 4.116842 5.077338 4.191556 3.077139 0.000000 2.115478 2.660530 4.759939 2.116983 4.213395 3.346319 5.482357 6.466049 2.861438 2.199267 1.108835 3.058264 4.323399 2.965942 3.161208 4.098523 5.272009 4.649237 2.741897 3.076965 0.000000 2.134650 4.227788 4.185505 3.843953 5.493169 5.459143 7.423067 8.073450 2.210419 2.841206 3.029364 1.107971 2.792712 4.919197 4.329254 5.783260 7.035703 6.706468 3.106825 2.716710 3.899287 0.000000 2.108078 4.531037 4.407098 4.422834 6.265954 6.150543 8.312612 9.028241 2.228331 3.348108 3.214797 1.101152 3.161972 5.645528 4.949925 6.614168 7.942435 7.499877 2.461484 3.790636 3.620663 1.806599 0.000000 4.034109 3.467650 2.133751 4.913024 6.813263 5.325530 7.415904 8.686167 2.180765 2.764793 4.045054 2.884914 1.114618 5.432056 5.884379 6.564281 7.494179 6.422994 3.085150 2.473515 4.785310 2.623772 3.590665 0.000000 4.324036 4.093335 2.063325 5.798829 7.890573 6.428478 8.724089 10.027087 2.198927 3.514938 4.580001 2.923588 1.104682 6.523556 6.780104 7.747916 8.790257 7.642018 2.550219 3.742886 5.031910 3.068037 3.090257 1.797765 0.000000 4.071965 1.031614 3.751690 2.995598 4.881216 1.727447 4.109396 5.939673 3.339649 1.991208 2.718184 4.354382 3.989560 2.608598 4.375893 3.985579 4.575547 2.845477 3.564322 2.352617 2.855252 4.796724 5.267748 4.180024 5.036730 0.000000 2.628326 5.278090 7.100172 2.176421 2.170730 4.580285 5.606805 5.277990 4.864096 4.196340 2.898269 3.982471 6.147565 3.276370 1.086142 3.233481 4.623002 5.523151 5.343192 4.175948 3.442012 4.084065 4.544509 6.057360 6.778721 5.141489 0.000000 4.656801 1.965683 1.001414 4.953687 7.107565 4.471897 6.767817 8.548743 2.466177 2.518736 3.969395 3.972969 2.008550 5.109075 6.278514 6.483511 7.210413 5.501991 2.607774 2.905081 4.204572 4.361657 4.636366 2.558888 2.864024 2.826600 6.712064 0.000000 6.555029 4.053317 6.427007 4.559529 5.203804 2.097188 2.088129 4.447631 6.307067 4.832691 5.165787 7.120403 6.801706 3.271530 5.496890 3.818915 3.329193 1.093364 6.612185 4.711100 5.286893 7.353871 8.112502 6.708951 7.895305 3.051971 6.546081 5.480438 0.000000 6.964453 7.317832 9.761028 4.787286 2.821105 4.839541 3.286815 1.018272 8.356978 6.988615 6.262131 8.132452 9.313605 4.051567 4.161372 2.654928 2.070018 4.423689 8.905956 6.603044 6.647150 8.070969 9.011998 8.967192 10.274674 6.501044 4.939938 9.041082 5.349651 0.000000 7.931755 7.448249 9.938760 5.585048 4.123243 4.781821 2.542712 1.018303 8.921710 7.434431 6.978374 8.983438 9.735045 4.482136 5.354452 3.356812 2.061902 3.897517 9.438217 7.037289 7.294586 8.957698 9.942401 9.387680 10.774831 6.502042 6.291114 9.130373 4.554731 1.772631 0.000000 C10H13N5O3 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 0 238.13869999999986 AuxInfo=1/0/N:13,12,18,15,9,16,10,17,14,11,8,7,6,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,9.3,12.2,13.2,14.2/rA:31OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s1s4s10;s1s9;s3s9;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s12;s13;s13;s2;s15;s3;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8810635 0.2535250 0.2057745 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= 9045 NPrTT= 46777 LenC2= 8102 LenP2D= 26874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -886.967998047017 -886.943653574597 0.024344472420 -887.141470717889 -0.197817143292 -887.135599608351 0.005871109538 -887.186125380690 -0.050525772339 -887.191424279095 -0.005298898404 -887.191645063525 -0.000220784430 -887.191692419300 -0.000047355776 -887.191699840634 -0.000007421334 -887.191647656611 0.000052184023 -887.191647735442 -0.000000078832 -887.191647876536 -0.000000141094 -887.191647979301 -0.000000102765 -887.191647987487 -0.000000008185 -887.191647988190 -0.000000000704 -887.191647988285 -0.000000000094 -887.191647988303 -0.000000000018 -887.191647988 17 8.833012659366e+02 -4.784350610896e+03 1.657942698160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747230. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 3.82D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.83D+02 2.70D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 6.73D-01 8.35D-02. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 4.96D-04 2.21D-03. 75 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 8.89D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 9.44D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.53D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.212 8.793 156.862 -9.951 6.377 86.913 365.113 11.267 316.381 -39.251 20.279 148.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2084S Fri Mar 2 09:05:07 2018 -18.79402 -18.75909 -18.73529 -14.08543 -14.04290 -14.03385 -14.02031 -14.01621 -10.01510 -10.01473 -9.99791 -9.98507 -9.98477 -9.97294 -9.96688 -9.95572 -9.94567 -9.92481 -0.98824 -0.96152 -0.93395 -0.92272 -0.90544 -0.88226 -0.84035 -0.81297 -0.74130 -0.72208 -0.69684 -0.63107 -0.61780 -0.61010 -0.60151 -0.55709 -0.54359 -0.52911 -0.51245 -0.49015 -0.48327 -0.47500 -0.46426 -0.44601 -0.42841 -0.42524 -0.41623 -0.41436 -0.40432 -0.39914 -0.39475 -0.38071 -0.36061 -0.34486 -0.34210 -0.33643 -0.31845 -0.30404 -0.27928 -0.27205 -0.26029 -0.25687 -0.24785 -0.23962 -0.23036 -0.22216 -0.21749 -0.20179 -0.08174 -0.05739 -0.02725 0.00839 0.03750 0.04876 0.07547 0.07889 0.08132 0.08971 0.09422 0.10165 0.10362 0.11759 0.12359 0.12812 0.12931 0.13213 0.14685 0.15716 0.16119 0.16636 0.17064 0.18024 0.18564 0.19694 0.20644 0.21433 0.22362 0.22708 0.23072 0.23535 0.24279 0.24842 0.25216 0.26421 0.27307 0.28453 0.28907 0.29269 0.29469 0.30904 0.31807 0.32195 0.33099 0.34066 0.35595 0.36338 0.36871 0.37427 0.37555 0.38699 0.38986 0.40355 0.41562 0.42417 0.42705 0.43463 0.43966 0.45603 0.47457 0.48087 0.49553 0.50631 0.51203 0.54007 0.55119 0.56405 0.57729 0.59425 0.60341 0.62212 0.62490 0.66040 0.66591 0.66751 0.69824 0.71869 0.73809 0.74388 0.78805 0.79660 0.80530 0.80656 0.83346 0.84110 0.85770 0.87606 0.89312 0.91436 0.92696 0.93811 0.95000 0.96150 0.96813 0.98204 0.99482 1.01917 1.03127 1.05577 1.06595 1.08009 1.08674 1.11636 1.12857 1.14722 1.16067 1.17465 1.19462 1.21552 1.23990 1.26176 1.31303 1.34309 1.36785 1.41998 1.45192 1.46197 1.53538 1.66786 1.76418 1.77766 22.32648 22.43499 22.44457 22.48516 22.51614 22.55737 22.56137 22.59208 22.65167 22.69235 31.43171 31.46626 31.50164 31.52723 31.54663 41.51578 41.52871 41.55676 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.262543 -0.479908 -0.448883 -0.192820 -0.083607 -0.196780 -0.060421 -0.603681 -0.201440 -0.119130 -0.063380 -0.354752 -0.335148 0.243112 -0.196809 -0.099178 0.172784 -0.327426 0.282062 0.216562 0.259781 0.210002 0.237579 0.171684 0.213267 0.403567 0.294181 0.378601 0.253482 0.350280 0.338960 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 O O O N N N N N C C C C C C C C C C -0.262543 -0.076341 -0.070282 -0.192820 -0.083607 -0.196780 -0.060421 0.085559 0.080623 0.097432 0.196401 0.092829 0.049803 0.243112 0.097372 -0.099178 0.172784 -0.073943 0.00000 -1.23568284e+00 1.13547234e+00 3.34103145e-01 2.08212058e+02 8.79272707e+00 1.56861679e+02 -9.95081425e+00 6.37726823e+00 8.69133306e+01 -5.4253 -3.0362 0.0002 0.0005 0.0006 7.1574 40.4201 48.3816 79.9045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4154 48.3248 79.8934 96.0075 123.2180 158.9391 171.5387 196.5232 227.1613 258.1200 266.9482 286.7293 309.9470 319.5252 394.6618 429.2788 471.8504 520.5940 540.9946 547.2957 557.6204 561.1070 570.1640 590.4791 615.3452 630.4002 643.0807 664.0222 710.3294 792.0266 795.0293 845.7863 860.0508 864.5796 875.0718 922.3279 933.5080 938.6659 962.6702 971.7706 996.7780 1022.1888 1045.2434 1070.2335 1081.3672 1107.3027 1114.9112 1145.8603 1156.0897 1180.8045 1188.6383 1222.3490 1241.2609 1267.4649 1276.0814 1284.4044 1294.3131 1313.9069 1326.3149 1330.1799 1345.8648 1357.5660 1364.6415 1375.1967 1383.5091 1430.8951 1433.9051 1474.5415 1480.7619 1483.2706 1489.7741 1539.7984 1582.1068 1638.0078 2848.5724 2918.4102 2930.1421 2989.6938 2993.1002 3020.1672 3046.4219 3094.8416 3173.0430 3260.8534 3376.1894 3535.8607 3689.8746 6.0850 4.8881 5.3136 5.5238 6.3803 3.1400 6.2968 3.7655 5.2417 4.5121 6.5786 3.9608 4.9121 4.6562 6.2693 3.7180 3.1024 8.7791 1.5701 2.6467 1.2854 2.2055 3.9348 1.1283 7.8158 4.5151 4.5907 9.4061 7.5067 8.3380 5.6924 1.4680 5.1825 2.8658 3.9308 1.2345 1.4215 1.2553 2.6045 4.8644 6.6286 4.8233 4.6837 3.8515 2.5210 2.2368 2.7885 2.9554 1.3991 1.5798 1.3037 2.6624 1.4440 2.0711 1.2105 1.9404 2.5656 1.6048 1.3345 2.4296 1.4299 1.4396 1.3955 1.8895 7.2242 1.1811 3.0060 3.6165 1.3143 1.0939 1.1232 8.3373 1.8069 2.8611 1.0700 1.0714 1.0812 1.0843 1.0680 1.0816 1.0937 1.1019 1.0927 1.0991 1.0673 1.0445 1.1056 0.0059 0.0067 0.0200 0.0300 0.0571 0.0467 0.1092 0.0857 0.1594 0.1771 0.2762 0.1919 0.2780 0.2801 0.5753 0.4037 0.4070 1.4018 0.2707 0.4671 0.2355 0.4091 0.7537 0.2318 1.7437 1.0572 1.1186 2.4436 2.2316 3.0817 2.1199 0.6187 2.2586 1.2621 1.7735 0.6187 0.7299 0.6517 1.4221 2.7065 3.8803 2.9693 3.0149 2.5992 1.7369 1.6159 2.0422 2.2863 1.1018 1.2978 1.0853 2.3438 1.3108 1.9603 1.1614 1.8860 2.5324 1.6323 1.3832 2.5329 1.5260 1.5632 1.5312 2.1054 8.1471 1.4247 3.6415 4.6329 1.6979 1.4180 1.4688 11.6467 2.6647 4.5229 5.1155 5.3767 5.4693 5.7104 5.6371 5.8125 5.9804 6.2182 6.4820 6.8858 7.1680 7.6940 8.8693 0.2554 0.9560 6.1865 0.1460 10.2463 5.6895 4.3846 0.3194 9.5396 4.0426 1.8050 3.7878 6.7667 5.2526 2.2029 11.0308 4.0214 9.1377 184.0370 51.3463 0.1140 20.2312 5.2103 118.3195 4.6647 7.3878 45.0457 18.0148 23.0502 5.4558 24.5487 12.6897 19.3070 0.6009 8.0064 93.1534 0.6321 32.6032 40.5117 99.9168 89.8004 23.5992 4.0584 17.9141 16.6621 55.2201 9.3804 7.6617 40.8104 42.8299 14.4756 29.4743 8.2365 87.9501 16.1512 91.2197 22.3170 3.7315 8.7910 29.9000 44.1046 2.2541 24.2274 40.0479 18.5198 100.3189 31.5490 37.2717 226.7536 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