Gaussian 09 GINC-KIMIK2032 CBGUSER 000299572 EM64L-G09RevD.01 19-Apr-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 233.07376099999988 0 1 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7470.inp" -scrdir="/scratch/" chk=000299572.chk nprocshared=4 mem=7GB #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 000299572 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 6 10 13 14 10 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 27 28 16 29 30 31 32 33 34 35 36 1.7275 1.6527 1.6214 1.4628 1.3853 1.4517 1.4581 1.229 1.4874 1.4914 1.3724 1.5262 1.1176 1.1125 1.5258 1.1186 1.1124 1.0998 1.0958 1.0962 1.0986 1.0957 1.097 1.5168 1.106 1.1099 1.517 1.1107 1.107 1.1045 1.0985 1.0951 1.1026 1.098 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 8 8 9 7 7 7 11 11 17 7 7 7 12 12 19 2 2 5 8 8 8 21 21 22 9 9 9 24 24 25 3 3 3 15 15 27 4 4 4 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 6 4 6 6 10 13 14 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 92.012 111.0821 114.506 98.8149 117.7184 118.745 105.8753 117.3903 118.6414 119.4072 120.9027 118.7057 111.9095 108.2738 108.1696 110.0366 110.8996 107.4021 110.7162 108.9682 108.9889 110.057 110.8931 107.1267 114.688 115.1415 130.1011 111.2817 112.3781 111.0516 107.0419 107.2589 107.5738 111.4259 112.3262 110.7713 107.1865 107.2206 107.6681 111.598 109.752 100.7826 112.8676 111.9256 109.25 110.655 99.9958 110.7365 111.9646 113.1665 109.5722 112.4484 111.449 111.431 106.2178 107.2473 107.751 110.5304 112.6218 111.2891 107.2949 107.3847 107.4792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 10 10 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 13 13 13 14 14 14 5 7 15 27 28 16 29 30 11 17 18 11 17 18 12 19 20 12 19 20 2 5 2 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -165.9934 -65.7471 72.1696 -81.0439 167.2605 38.1198 -56.3796 39.2364 167.6915 7.4026 -175.3174 -72.8205 53.0693 168.2187 80.6623 -161.152 -45.6561 -83.2254 155.3275 39.2324 85.2778 -36.1694 -152.2645 -85.9985 152.8234 36.2342 105.2453 -15.9329 -132.522 8.6213 -174.6102 177.2034 -6.028 -59.7757 60.2578 -179.1884 60.6498 -179.3167 -58.763 179.3368 -60.6297 59.924 -60.1943 60.0903 -179.4677 60.3381 -179.3774 -58.9354 178.6928 -61.0226 59.4194 71.4387 -47.7047 -168.1098 -52.7165 -171.8599 67.7349 -176.4598 64.3969 -56.0083 37.7563 -82.2413 156.988 -72.8567 167.1457 46.3751 162.7083 42.7106 -78.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48600 LenC2= 9053 LenP2D= 28459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.83D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00161 0.00363 0.00383 0.00423 0.00469 0.00539 0.00644 0.00873 0.00946 0.01439 0.01752 0.02078 0.02588 0.04098 0.04137 0.04896 0.05080 0.05362 0.05375 0.05531 0.05546 0.05565 0.05592 0.05662 0.05668 0.05695 0.05742 0.05809 0.05887 0.06806 0.09457 0.09533 0.11687 0.11788 0.12202 0.12724 0.12841 0.13389 0.13879 0.13905 0.15387 0.15733 0.15858 0.15916 0.15977 0.15991 0.16001 0.16005 0.16011 0.16016 0.16028 0.16082 0.16217 0.18505 0.21556 0.21791 0.22004 0.22161 0.22550 0.22990 0.24148 0.24824 0.25067 0.25549 0.27850 0.29779 0.29928 0.30426 0.30691 0.31079 0.31498 0.31778 0.32335 0.32383 0.32468 0.32585 0.32946 0.32975 0.33123 0.33287 0.33412 0.33620 0.33721 0.33838 0.33874 0.33972 0.34051 0.34127 0.34156 0.34195 0.34249 0.34340 0.35014 0.36738 0.39235 0.41110 0.44501 0.46587 0.54956 0.66987 0.92353 RFO step: Lambda=-4.30563368D-09. 1 2 0.00061634 0.00000030 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.35580 3.25782 3.21277 2.98257 2.71905 2.82665 2.83498 2.37195 2.80138 2.80529 2.59287 2.91628 2.08201 2.09034 2.91506 2.08408 2.09055 2.08564 2.08811 2.08946 2.08541 2.08898 2.08887 2.89306 2.09286 2.08384 2.89123 2.08339 2.08689 2.08463 2.08510 2.09128 2.08438 2.08513 2.09101 1.66916 1.92179 1.99651 1.75513 2.06570 2.01441 2.09935 2.08051 2.14436 2.07393 2.15272 2.05608 1.96756 1.89783 1.87190 1.92052 1.92368 1.87968 1.96690 1.88132 1.87897 1.91817 1.93080 1.88505 2.13952 1.92605 2.21737 1.92662 1.94377 1.92502 1.88777 1.89339 1.88584 1.92614 1.94697 1.92253 1.89389 1.88804 1.88472 1.95156 1.90477 1.79511 1.95192 1.95371 1.89981 1.95488 1.77410 1.90155 1.94755 1.96380 1.91245 1.93777 1.93004 1.91324 1.89577 1.89573 1.89029 1.92653 1.94799 1.90831 1.89740 1.89473 1.88774 -3.01406 -1.20885 1.09332 -1.31205 3.02149 0.81124 -1.04891 0.69744 2.94146 0.27520 -2.88854 -1.38186 0.78693 2.80217 1.41040 -2.79165 -0.77361 -1.59998 2.54860 0.52057 1.50850 -0.62610 -2.65414 -1.52729 2.63620 0.60666 1.64558 -0.47412 -2.50366 0.04436 -3.12062 -3.13003 -0.01182 -1.07628 1.02099 3.11477 1.04551 -3.14040 -1.04662 3.11600 -1.06992 1.02387 -1.08647 1.02032 3.11312 1.01216 3.11895 -1.07144 3.09222 -1.08417 1.00863 1.12215 -0.98353 -3.06649 -1.02001 -3.12569 1.07453 3.12589 1.02021 -1.06275 0.86568 -1.24651 2.94885 -1.11021 3.06079 0.97296 3.01493 0.90274 -1.18509 0.00000 0.00000 -0.00002 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 0.00000 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 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00003 -0.00006 0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00011 0.00011 0.00004 -0.00007 0.00001 -0.00008 -0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00022 -0.00019 -0.00018 -0.00031 -0.00020 -0.00021 0.00008 0.00007 0.00002 0.00006 0.00004 -0.00030 -0.00030 -0.00029 0.00044 0.00043 0.00044 0.00028 0.00033 0.00031 0.00029 0.00033 0.00032 0.00014 0.00014 0.00014 0.00013 0.00014 0.00014 0.00009 0.00007 0.00009 0.00007 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00023 0.00027 0.00030 0.00022 0.00026 0.00029 0.00025 0.00029 0.00031 -0.00024 -0.00021 -0.00026 -0.00027 -0.00024 -0.00029 -0.00023 -0.00020 -0.00025 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00007 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00026 -0.00027 -0.00025 0.00020 0.00021 0.00020 0.00014 0.00015 0.00013 0.00016 0.00016 -0.00015 -0.00018 -0.00017 0.00045 0.00047 0.00048 0.00002 0.00001 0.00001 0.00006 0.00004 0.00004 -0.00018 -0.00021 -0.00020 -0.00022 -0.00024 -0.00024 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0.00001 -0.00001 -0.00012 0.00009 0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00048 -0.00047 -0.00043 -0.00011 0.00000 -0.00001 0.00022 0.00022 0.00015 0.00021 0.00020 -0.00045 -0.00047 -0.00046 0.00089 0.00090 0.00092 0.00030 0.00034 0.00032 0.00034 0.00038 0.00036 -0.00005 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 0.00000 -0.00001 0.00004 0.00002 -0.00009 -0.00009 -0.00009 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00010 0.00013 0.00014 0.00012 0.00014 0.00016 0.00013 0.00015 0.00017 -0.00014 -0.00009 -0.00014 -0.00018 -0.00013 -0.00019 -0.00016 -0.00011 -0.00016 3.35577 3.25786 3.21269 2.98261 2.71909 2.82666 2.83495 2.37194 2.80139 2.80528 2.59285 2.91628 2.08200 2.09034 2.91507 2.08408 2.09054 2.08565 2.08811 2.08946 2.08541 2.08898 2.08887 2.89307 2.09286 2.08384 2.89124 2.08339 2.08689 2.08463 2.08510 2.09128 2.08438 2.08512 2.09100 1.66917 1.92167 1.99661 1.75516 2.06561 2.01445 2.09924 2.08043 2.14437 2.07391 2.15276 2.05607 1.96755 1.89782 1.87193 1.92050 1.92368 1.87969 1.96689 1.88132 1.87896 1.91819 1.93081 1.88505 2.13949 1.92606 2.21739 1.92660 1.94379 1.92504 1.88776 1.89338 1.88583 1.92615 1.94697 1.92252 1.89389 1.88804 1.88472 1.95151 1.90479 1.79515 1.95192 1.95372 1.89980 1.95475 1.77419 1.90159 1.94756 1.96382 1.91241 1.93776 1.93000 1.91327 1.89578 1.89575 1.89029 1.92649 1.94798 1.90834 1.89739 1.89473 1.88777 -3.01454 -1.20932 1.09289 -1.31215 3.02150 0.81123 -1.04868 0.69766 2.94161 0.27542 -2.88834 -1.38231 0.78645 2.80171 1.41129 -2.79075 -0.77270 -1.59968 2.54894 0.52088 1.50884 -0.62573 -2.65378 -1.52734 2.63614 0.60659 1.64549 -0.47422 -2.50377 0.04437 -3.12063 -3.12998 -0.01179 -1.07637 1.02089 3.11469 1.04540 -3.14053 -1.04673 3.11588 -1.07004 1.02375 -1.08651 1.02028 3.11308 1.01212 3.11892 -1.07147 3.09221 -1.08418 1.00861 1.12226 -0.98340 -3.06635 -1.01990 -3.12555 1.07469 3.12602 1.02036 -1.06258 0.86554 -1.24660 2.94871 -1.11039 3.06066 0.97278 3.01477 0.90263 -1.18525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002476 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427539e-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 1 1 1 1 2 3 4 5 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 6 10 13 14 10 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 27 28 16 29 30 31 32 33 34 35 36 1.7758 1.724 1.7001 1.5783 1.4389 1.4958 1.5002 1.2552 1.4824 1.4845 1.3721 1.5432 1.1018 1.1062 1.5426 1.1028 1.1063 1.1037 1.105 1.1057 1.1036 1.1054 1.1054 1.5309 1.1075 1.1027 1.53 1.1025 1.1043 1.1031 1.1034 1.1067 1.103 1.1034 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 8 8 9 7 7 7 11 11 17 7 7 7 12 12 19 2 2 5 8 8 8 21 21 22 9 9 9 24 24 25 3 3 3 15 15 27 4 4 4 16 16 29 13 13 13 31 31 32 14 14 14 34 34 35 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 6 4 6 6 10 13 14 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.6357 110.1102 114.3914 100.5615 118.3558 115.4173 120.2839 119.2047 122.8625 118.8274 123.3419 117.8047 112.7326 108.7376 107.252 110.0375 110.2185 107.6977 112.6952 107.7918 107.6572 109.9032 110.627 108.0052 122.5854 110.3547 127.0459 110.387 111.3701 110.2957 108.161 108.4831 108.0507 110.3597 111.5532 110.1527 108.5118 108.1765 107.9867 111.8163 109.135 102.8522 111.837 111.9392 108.851 112.0062 101.6484 108.9507 111.5864 112.5172 109.5753 111.0259 110.5832 109.6204 108.6199 108.6175 108.3059 110.3823 111.6116 109.3381 108.7129 108.5599 108.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 10 10 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 13 13 13 14 14 14 5 7 15 27 28 16 29 30 11 17 18 11 17 18 12 19 20 12 19 20 2 5 2 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -172.6928 -69.262 62.6428 -75.1748 173.1189 46.4807 -60.0979 39.9603 168.5331 15.7679 -165.5013 -79.1749 45.0876 160.5523 80.8098 -159.9498 -44.3247 -91.6722 146.0241 29.8262 86.4307 -35.8731 -152.071 -87.5072 151.0434 34.7588 94.2845 -27.1648 -143.4494 2.5417 -178.7981 -179.3373 -0.6771 -61.6663 58.4983 178.4633 59.9036 -179.9319 -59.9668 178.5336 -61.3019 58.6632 -62.25 58.4601 178.3687 57.9924 178.7025 -61.3889 177.1714 -62.1185 57.7901 64.2947 -56.3519 -175.6967 -58.4425 -179.0891 61.5661 179.1003 58.4537 -60.8911 49.5997 -71.4196 168.9566 -63.6103 175.3704 55.7466 172.7426 51.7233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 233.07376099999988 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727535 0.000000 1.652679 2.432324 0.000000 1.621445 2.761991 2.486308 0.000000 2.439368 2.202652 3.940564 2.629631 0.000000 1.462753 2.687066 2.668304 2.655176 2.855412 0.000000 3.791841 2.327704 4.751249 4.403098 2.359411 4.380467 0.000000 4.434280 2.731603 4.961919 5.287451 3.670717 5.077889 1.487382 0.000000 4.938231 3.705243 6.099495 5.330759 2.906140 5.335346 1.491380 2.571945 0.000000 2.492547 1.385323 3.668698 3.105301 1.228965 3.134083 1.372431 2.488504 2.464549 0.000000 4.903807 3.377892 5.420077 6.078475 4.371264 5.171043 2.497125 1.526186 3.322387 3.277842 0.000000 5.805664 4.569168 6.847099 5.855855 3.756358 6.447056 2.482368 3.329130 1.525792 3.409835 4.420364 0.000000 2.654506 3.101513 1.451729 3.854561 4.881811 3.117285 5.332963 5.232621 6.741716 4.426473 5.326806 7.652308 0.000000 2.649824 3.256606 2.773225 1.458090 3.539190 3.953813 4.802701 5.501335 5.792931 3.729020 6.528958 6.005654 4.216652 0.000000 3.254911 4.168908 2.455415 4.421067 5.549107 3.091494 6.358767 6.402740 7.661165 5.333686 6.290231 8.704725 1.516752 5.066296 0.000000 3.325605 3.148897 3.630816 2.447006 3.324156 4.686861 4.018604 4.706863 4.891694 3.290360 5.973118 4.816146 4.965066 1.517015 6.056870 0.000000 4.051062 2.346000 4.239536 4.896525 3.854884 4.913316 2.122247 1.117645 3.453361 2.638274 2.178809 4.032203 4.496058 4.917329 5.808035 4.194646 0.000000 5.428002 3.721111 5.915385 6.113379 4.442272 6.140197 2.117031 1.112461 2.695375 3.339850 2.185897 3.017196 6.232069 6.168689 7.462839 5.158842 1.797333 0.000000 4.788407 3.903563 6.164576 5.079918 2.494647 4.978979 2.135449 3.452652 1.118647 2.537761 4.021327 2.179481 6.878744 5.751803 7.622742 5.032479 4.251958 3.761336 0.000000 5.675447 4.360968 6.786165 6.267826 3.796260 5.916416 2.130992 2.694785 1.112351 3.252628 3.008818 2.185384 7.240176 6.784619 8.121953 5.915673 3.760547 2.674949 1.794874 0.000000 4.248356 2.961387 4.772759 5.600190 4.080491 4.318961 2.771803 2.181088 3.756988 3.088573 1.099771 5.023096 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74220 1.22737 0.95338 1.02686 1.03303 0.14466 1.82912 1.83091 1.83452 0.16573 0.16488 0.16432 0.55473 0.58042 0.60654 0.32504 0.26015 0.12502 1.13235 0.85928 0.93422 0.95978 0.99816 1.22747 1.21934 0.27326 0.45918 0.46715 1.13227 0.85950 0.92563 0.94283 1.24919 1.03902 1.17676 0.47311 0.30441 0.44650 1.13231 0.85940 0.93369 0.94878 1.31242 1.07412 1.07056 0.49754 0.32714 0.31099 1.13244 0.85919 0.96718 0.86149 1.24055 1.08136 1.09475 0.38630 0.30560 0.33465 1.13251 0.85911 0.95743 0.99609 1.18719 1.17509 1.04638 0.45680 0.43720 0.32141 1.15917 0.83111 0.81759 0.70047 0.93987 1.04835 1.09210 0.05385 0.21541 0.28307 1.17434 0.81428 0.73439 0.63273 0.96311 0.79187 0.87013 0.17874 0.04860 0.13275 1.17433 0.81428 0.73341 0.63611 0.82194 0.90656 0.89751 0.09114 0.13093 0.14001 1.17438 0.81424 0.79863 0.09530 0.85413 0.84030 0.82417 0.02620 0.10014 0.12379 1.17422 0.81437 0.72804 0.66690 0.93516 0.88011 0.91053 0.23536 0.13710 0.18569 1.17422 0.81436 0.72832 0.66427 0.91808 0.90116 0.90413 0.20208 0.17477 0.17701 1.17442 0.81422 0.75141 0.57774 0.93901 0.68560 0.95764 0.12535 0.05897 0.15923 1.17441 0.81418 0.75087 0.59968 0.93550 0.95307 0.69848 0.09834 0.17689 0.06309 1.17419 0.81440 0.72691 0.67533 0.89702 0.92769 0.91193 0.16203 0.21080 0.17807 1.17419 0.81437 0.72728 0.67699 0.87352 0.93408 0.93051 0.11684 0.22417 0.21378 0.50542 0.24820 0.51249 0.27693 0.50318 0.23881 0.51260 0.27504 0.51035 0.24394 0.51392 0.26821 0.51211 0.26400 0.51099 0.25072 0.51451 0.27225 0.51180 0.26330 0.51520 0.27074 0.51363 0.26961 0.51233 0.26803 0.50888 0.23736 0.50434 0.22089 0.50960 0.25879 0.51175 0.27626 0.50673 0.24092 0.51294 0.24926 0.51147 0.26702 -3.8893 -2.2536 -4.6155 6.4427 -91.3889 -98.3499 -109.6773 -1.6788 -6.7398 -3.7912 8.4165 1.4555 -9.8720 -1.6788 -6.7398 -3.7912 -81.2673 1.1594 43.8462 -7.7424 -10.6364 12.4836 -27.8639 6.5078 2.1954 -6.1598 -3492.2043 -1509.1694 -690.2258 70.7964 -0.4305 119.4945 75.1587 10.5561 90.6899 -807.2847 -728.3814 -354.9841 41.1489 -8.9163 53.9333 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 0 0 233.07376099999988 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.775812 0.000000 1.723964 2.593617 0.000000 1.700124 2.849566 2.633802 0.000000 3.067699 2.364548 4.569954 3.330666 0.000000 1.578309 2.821256 2.836850 2.772163 3.479127 0.000000 3.966283 2.307888 4.861119 4.783929 2.352282 4.584801 0.000000 4.424533 2.690248 4.824594 5.470507 3.698632 5.141719 1.482429 0.000000 5.224028 3.696748 6.285736 5.854590 2.837891 5.667729 1.484494 2.554117 0.000000 2.793001 1.438857 3.981033 3.494407 1.255181 3.451262 1.372089 2.513198 2.446748 0.000000 4.776616 3.321639 5.098093 6.150916 4.466037 5.107084 2.519375 1.543229 3.410999 3.340981 0.000000 6.060442 4.521809 7.024569 6.353859 3.576772 6.757033 2.519992 3.370492 1.542586 3.339633 4.565164 0.000000 2.779557 3.248768 1.495800 4.059381 5.436238 3.376136 5.246381 4.861835 6.708298 4.644122 4.729046 7.609966 0.000000 2.812296 3.469521 3.032505 1.500206 4.159447 4.162621 5.268975 5.795257 6.345293 4.165880 6.712050 6.535107 4.511806 0.000000 3.453343 4.355760 2.506645 4.714578 6.261638 3.413746 6.346315 6.071873 7.743409 5.642314 5.682988 8.788611 1.530943 5.411854 0.000000 3.518613 3.406354 3.901531 2.512280 3.772285 4.944229 4.608050 5.192305 5.509590 3.735361 6.380437 5.399260 5.253393 1.529975 6.393454 0.000000 3.998937 2.336960 4.081246 4.978559 3.913254 4.975391 2.112058 1.101755 3.397629 2.678614 2.181870 3.980107 4.159269 5.112733 5.515417 4.567746 0.000000 5.454500 3.689715 5.803628 6.364874 4.416417 6.223409 2.096148 1.106160 2.608758 3.338702 2.187480 3.048037 5.842331 6.539683 7.102686 5.734937 1.782813 0.000000 5.179981 3.920620 6.478709 5.727197 2.441899 5.394236 2.102497 3.407142 1.102845 2.523273 4.051538 2.180401 6.990317 6.401202 7.874923 5.684336 4.201296 3.651116 0.000000 5.932983 4.362595 6.892518 6.758091 3.786819 6.249002 2.103287 2.640795 1.106269 3.269824 3.118049 2.192203 7.101381 7.291873 8.091642 6.502730 3.674754 2.488287 1.787271 0.000000 4.037071 2.882151 4.376178 5.561263 4.229920 4.182348 2.801760 2.187767 3.887256 3.169323 1.103676 5.164073 3.923345 6.285086 4.716830 6.198809 2.526195 3.103354 4.301400 3.775871 0.000000 5.484078 4.062042 6.021276 6.835473 4.697771 5.602576 2.793202 2.201200 3.219522 3.745445 1.104980 4.492592 5.681215 7.502939 6.500917 7.116826 3.107805 2.555552 3.758522 2.628369 1.788662 0.000000 5.476491 4.078775 5.481778 6.878229 5.489537 5.879827 3.468109 2.188116 4.338263 4.310300 1.105692 5.327038 4.885873 7.314438 5.858855 6.995617 2.526247 2.522883 5.078661 3.950093 1.792876 1.789047 0.000000 5.715848 4.351205 6.736038 5.728423 3.183856 6.517670 2.805889 3.843735 2.186760 3.190324 5.158203 1.103552 7.521042 5.808806 8.705451 4.598159 4.223553 3.711846 2.511472 3.105981 5.600779 5.234667 5.961507 0.000000 6.387516 4.730629 7.105364 6.732944 4.299613 7.237540 2.795945 3.162624 2.203283 3.796334 4.461406 1.105440 7.599493 6.737055 8.885304 5.528466 3.662223 2.546622 3.108977 2.569351 5.208366 4.507431 5.027747 1.792894 0.000000 7.031776 5.544225 8.079203 7.290352 4.338844 7.610194 3.467657 4.305982 2.185491 4.278216 5.344815 1.105383 8.653272 7.512647 9.785776 6.357120 5.013694 3.880864 2.531072 2.520721 5.987363 5.081031 6.097026 1.789063 1.788443 0.000000 2.902758 2.819065 2.133073 4.408136 5.040943 3.405024 4.487515 3.964805 5.928732 4.101741 3.663250 6.920227 1.107492 4.948387 2.198107 5.427026 3.381437 4.951000 6.272747 6.204468 2.857874 4.612126 3.807855 6.970030 6.888127 7.934504 0.000000 3.624834 3.917784 2.046267 4.661599 6.208763 4.424423 5.824028 5.253183 7.307378 5.340913 5.215704 8.071809 1.102721 4.786459 2.195741 5.468298 4.399278 6.118554 7.709197 7.687267 4.564132 6.246843 5.182077 7.978148 7.924310 9.145796 1.797701 0.000000 3.619410 4.482314 3.891053 2.033216 4.846308 4.755127 6.223674 6.849455 7.199712 5.061870 7.766759 7.321251 5.377499 1.102482 6.100917 2.190304 6.200501 7.580119 7.154466 8.190755 7.309695 8.521702 8.398432 6.501676 7.588110 8.238488 5.913110 5.644937 0.000000 2.955032 3.642384 2.514131 2.132191 4.873516 4.373205 5.623059 5.879533 6.847134 4.632689 6.700983 7.091928 3.906265 1.104336 4.854668 2.203290 5.049217 6.637837 7.024121 7.708227 6.244013 7.598960 7.158292 6.466007 7.158804 8.127286 4.490469 3.981583 1.803016 0.000000 3.171712 4.208686 2.812771 4.522453 5.803532 2.658341 6.114851 6.038242 7.419080 5.327282 5.574816 8.568005 2.184624 5.492777 1.103138 6.478247 5.649113 7.118721 7.410813 7.766707 4.522330 6.256408 5.915594 8.490023 8.793412 9.507229 2.545305 3.111658 6.138399 5.142035 0.000000 3.839162 5.004979 2.744113 4.766451 6.836051 3.876102 7.145988 6.944815 8.553255 6.324059 6.690750 9.514420 2.179221 5.343953 1.103388 6.507861 6.303872 7.967106 8.653127 8.987707 5.747906 7.535560 6.874024 9.327788 9.618567 10.531252 3.111274 2.537829 5.878206 4.701432 1.792107 0.000000 4.438305 5.102663 3.456275 5.783641 7.080088 4.316655 6.894654 6.432076 8.279490 6.360407 5.829543 9.379124 2.169395 6.439202 1.106657 7.343170 5.913284 7.414271 8.473067 8.498924 4.886886 6.622311 5.832245 9.401914 9.410493 10.362104 2.545552 2.540193 7.163681 5.828412 1.794736 1.791426 0.000000 3.795095 3.631873 4.584870 2.696556 3.263305 5.014978 4.479237 5.345142 5.136742 3.555079 6.561303 4.956155 5.942201 2.175535 6.997713 1.103008 4.928062 5.852356 5.151434 6.201245 6.408877 7.155674 7.302917 4.038151 5.270280 5.810165 6.019325 6.301874 2.561044 3.108731 6.923480 7.165220 7.973313 0.000000 3.337938 2.737678 3.602474 2.884479 3.504505 4.829736 3.790717 4.193583 4.801035 3.130013 5.430561 4.735783 4.766498 2.191317 6.059199 1.103401 3.514955 4.703594 5.149173 5.717511 5.345558 6.207726 5.986822 4.091002 4.732034 5.768184 4.769056 4.944713 3.112005 2.522448 6.197422 6.327736 6.914495 1.793056 0.000000 4.536430 4.408172 4.668156 3.452498 4.804436 5.992623 5.480755 5.953026 6.314752 4.744820 7.218883 5.990799 5.989500 2.164809 7.167650 1.106514 5.256809 6.368251 6.563501 7.299200 7.114388 7.987573 7.746686 5.145256 5.998081 6.913152 6.230696 6.035602 2.497067 2.590088 7.360739 7.191674 8.094026 1.793866 1.789665 0.000000 0.5928451 0.3170097 0.2502799 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48600 LenC2= 8957 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1125.35375018401 -1125.16673995849 0.187010225526 -1125.65131657438 -0.484576615895 -1125.87004864182 -0.218732067437 -1125.97106647335 -0.101017831532 -1125.97993643576 -0.008869962408 -1125.98214486441 -0.002208428648 -1125.98255317232 -0.000408307914 -1125.98257467485 -0.000021502532 -1125.98249464757 0.000080027278 -1125.98249306326 0.000001584312 -1125.98249548692 -0.000002423653 -1125.98249546724 0.000000019678 -1125.98249555760 -0.000000090363 -1125.98249556455 -0.000000006949 -1125.98249556471 -0.000000000157 -1125.98249556473 -0.000000000028 -1125.98249556474 -0.000000000009 -1125.98249556 18 1.122547650400e+03 -5.571894696060e+03 1.861392979990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53016988e+00 -8.86638852e-01 -1.81586341e+00 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009861634 0.018916593 -0.075071606 -0.016471699 -0.025079950 -0.020879881 0.019622951 -0.001558940 -0.018655173 0.011618914 0.029618522 0.000153864 -0.013416910 0.045439227 0.044716079 0.025323353 -0.040302276 0.124244759 0.003510861 -0.001479779 0.007111046 0.004026753 0.006612655 -0.009882378 0.006060807 -0.000439272 0.006290626 -0.036991264 -0.026355794 -0.024806516 0.002726312 -0.005736603 0.003866800 -0.003082421 0.006187793 -0.001612044 0.008818463 -0.011839347 -0.017825037 0.011533962 0.023842626 -0.010216497 0.004520425 -0.002152389 0.013225015 -0.010345216 0.001629753 -0.002962870 -0.006928138 0.001180216 0.006372370 0.003261749 0.000378712 0.002599101 -0.000112445 -0.005243023 -0.008408567 0.003074040 0.001299166 -0.001976408 0.003460929 0.001120235 0.000287990 -0.005460162 0.001126391 0.003287176 -0.001521056 -0.004257884 -0.004451777 0.003732844 0.001979197 0.000375443 -0.002302521 -0.004215808 -0.004548459 -0.004846946 0.001586263 0.003004211 -0.000055140 -0.002021416 0.000720933 -0.000870571 -0.006505859 0.004867416 -0.002867573 -0.002871397 -0.006880968 -0.001772494 0.001856501 0.001439145 -0.002319689 0.000084447 -0.002090061 0.002586826 0.002491662 -0.003933095 0.001747311 -0.007144994 -0.002854814 0.001539240 0.002444756 0.001225500 0.000316759 -0.004112097 -0.001304918 0.001743381 0.003522114 -0.005426403 0.124244759 0.018407778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.03021484814 -1126.03022497906 -0.000010130927 -1126.03022477722 0.000000201844 -1126.03022501718 -0.000000239963 -1126.03022502388 -0.000000006701 -1126.03022502622 -0.000000002335 -1126.03022502658 -0.000000000358 -1126.03022502660 -0.000000000020 -1126.03022502662 -0.000000000019 -1126.03022503 9 1.121187829749e+03 -5.453932242439e+03 1.803347941850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.523331 -18.808148 -18.797046 -18.795798 -18.750733 -18.747150 -14.043065 -10.047924 -9.964850 -9.960685 -9.945973 -9.942199 -9.898123 -9.895822 -9.893022 -9.890528 -6.491222 -4.707951 -4.707369 -4.707013 -1.007584 -0.971648 -0.932643 -0.918733 -0.885314 -0.868792 -0.708864 -0.700951 -0.689344 -0.685986 -0.615926 -0.591729 -0.588065 -0.573010 -0.541589 -0.491389 -0.480204 -0.459412 -0.446355 -0.434524 -0.422385 -0.417173 -0.405649 -0.400179 -0.393040 -0.392021 -0.379844 -0.373462 -0.360164 -0.358284 -0.349022 -0.346320 -0.343857 -0.338000 -0.332843 -0.329131 -0.326983 -0.317574 -0.313027 -0.301079 -0.292410 -0.272612 -0.270230 -0.253952 -0.245669 -0.238977 -0.229267 -0.213405 -0.067055 -0.015870 0.006725 0.018495 0.057699 0.070932 0.073061 0.086741 0.090198 0.092607 0.094711 0.099733 0.106115 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22.354569 22.469652 22.479784 22.497491 22.521642 22.608651 22.614030 22.618306 22.637084 31.494621 41.436229 41.460777 41.492843 41.560676 41.571500 166.599271 106.133622 29.116203 29.117298 29.117884 29.118328 29.117167 22.046430 15.959635 15.960629 15.960253 15.959237 15.959123 15.957197 15.957259 15.956720 15.956732 15.611210 14.678552 14.678363 14.674440 2.408932 2.518484 2.675939 2.826410 2.814441 2.065080 1.445188 1.608629 1.564019 1.570611 1.857553 1.568060 1.503143 1.544988 1.799645 1.709974 1.474193 1.516312 1.361543 1.472987 1.497165 1.162302 1.485246 1.426551 1.201494 1.504297 1.633444 1.817388 1.362252 1.529274 1.495210 1.311067 1.262771 1.370957 1.377351 1.472978 1.311035 1.139722 1.198357 1.919379 2.042125 2.129399 2.213803 2.261823 2.298237 2.335753 2.471564 2.020559 3.509522 2.368136 2.672777 2.757684 2.134528 1.453199 1.058480 1.592268 2.177130 1.106941 1.810746 1.361716 1.199100 1.410574 1.372035 1.751899 1.438890 1.231754 0.961993 1.156299 1.073823 1.099076 1.084323 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57.382374 80.072690 105.851209 105.849989 105.847949 105.842501 105.841095 431.459618 1.121187829749D+03 PT4531.500S 2018-04-19T19:45:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.431118 -0.530197 -0.549221 -0.466955 -0.263503 -0.569220 -0.141012 -0.340950 -0.346228 0.348726 -0.667471 -0.658405 -0.243608 -0.264501 -0.678373 -0.685710 0.246376 0.210583 0.258011 0.212363 0.245712 0.217869 0.223892 0.238294 0.213242 0.224902 0.214063 0.216759 0.219638 0.253763 0.274772 0.231614 0.211990 0.252355 0.237800 0.221514 0.00000 -18.74715 -14.04306 -10.04792 -9.96485 -9.96068 -9.94597 -9.94220 -9.89812 -9.89582 -9.89302 -9.89053 -6.49122 -4.70795 -4.70737 -4.70701 -1.00758 -0.97165 -0.93264 -0.91873 -0.88531 -0.86879 -0.70886 -0.70095 -0.68934 -0.68599 -0.61593 -0.59173 -0.58806 -0.57301 -0.54159 -0.49139 -0.48020 -0.45941 -0.44636 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.52333 -18.80815 -18.79705 -18.79580 -18.75073 -18.74715 -14.04306 -10.04792 -9.96485 -9.96068 -9.94597 -9.94220 -9.89812 -9.89582 -9.89302 -9.89053 -6.49122 -4.70795 -4.70737 -4.70701 -1.00758 -0.97165 -0.93264 -0.91873 -0.88531 -0.86879 -0.70886 -0.70095 -0.68934 -0.68599 -0.61593 -0.59173 -0.58806 -0.57301 -0.54159 -0.49139 -0.48020 -0.45941 -0.44636 -0.43452 -0.42239 -0.41717 -0.40565 -0.40018 -0.39304 -0.39202 -0.37984 -0.37346 -0.36016 -0.35828 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74228 1.22726 0.95479 1.02604 1.05197 0.21954 1.82726 1.82847 1.83149 0.16637 0.16564 0.16436 0.52235 0.54266 0.58366 0.31877 0.26843 0.12285 1.13244 0.85930 0.93729 0.95700 0.96490 1.22988 1.20812 0.30236 0.49311 0.49105 1.13243 0.85939 0.93827 0.95070 1.24824 0.99939 1.15131 0.50363 0.29309 0.45788 1.13246 0.85933 0.94357 0.94923 1.28919 1.04318 1.06332 0.50774 0.36534 0.33605 1.13253 0.85916 0.97404 0.85921 1.27519 1.03981 1.06554 0.43287 0.27911 0.34413 1.13275 0.85899 0.97115 1.00877 1.18427 1.17037 0.95216 0.48387 0.47599 0.33938 1.15917 0.83113 0.82011 0.68253 0.94815 1.02656 1.10973 0.06743 0.17939 0.30859 1.17433 0.81429 0.73621 0.62342 0.96915 0.78841 0.87139 0.17437 0.04656 0.13903 1.17433 0.81428 0.73535 0.62653 0.78821 0.92569 0.91563 0.07527 0.14521 0.15347 1.17452 0.81439 0.79775 0.13347 0.81380 0.84347 0.80976 0.05697 0.08839 0.12999 1.17425 0.81438 0.72727 0.67583 0.92845 0.87351 0.90485 0.23384 0.13769 0.18530 1.17425 0.81439 0.72730 0.67358 0.91101 0.90199 0.89401 0.19957 0.18228 0.17146 1.17448 0.81421 0.75220 0.59793 0.94999 0.64805 0.96039 0.12861 0.05031 0.16769 1.17448 0.81420 0.75346 0.60695 0.93300 0.94211 0.68579 0.10617 0.16530 0.06707 1.17423 0.81442 0.72768 0.67672 0.89197 0.91581 0.91328 0.15996 0.19102 0.18543 1.17422 0.81442 0.72800 0.67670 0.86979 0.93098 0.92073 0.11657 0.22147 0.19794 0.51197 0.24024 0.51554 0.27347 0.50963 0.23003 0.51551 0.27076 0.50903 0.25241 0.51001 0.27279 0.50893 0.27566 0.50882 0.24826 0.51062 0.28161 0.50856 0.27068 0.51429 0.26908 0.51478 0.25818 0.51366 0.25688 0.51192 0.24784 0.50534 0.22917 0.50823 0.26113 0.50662 0.28472 0.50619 0.24406 0.50985 0.25742 0.50661 0.28156 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 35 36 P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.435809 -0.575434 -0.534324 -0.489396 -0.261590 -0.577693 -0.132780 -0.337158 -0.353980 0.337501 -0.655377 -0.649843 -0.243860 -0.248521 -0.650495 -0.650812 0.247795 0.210989 0.260346 0.213729 0.238559 0.217201 0.215415 0.242921 0.207773 0.220757 0.216639 0.227042 0.229466 0.240240 0.265488 0.230638 0.208658 0.249745 0.232729 0.211823 0.00000 -1.19019101e+00 -1.26070812e+00 -2.13607152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0252 -3.2044 -5.4294 6.9927 -93.2473 -97.1734 -109.9226 -0.7063 -7.9675 -6.1616 6.8671 2.9410 -9.8081 -0.7063 -7.9675 -6.1616 -87.9160 -20.1162 29.7603 4.6277 -18.8924 3.7230 -24.1124 -0.0213 -8.8865 -7.4963 -3576.1661 -1754.1960 -730.0456 46.1171 18.8231 92.3576 86.2792 43.4409 105.9005 -860.4243 -757.3647 -400.5650 34.4935 -5.8720 50.7148 0 -1126.030225 4.182E-9 4.738E-6 5.1055293,2.18658,-7.2921093,-0.5250991,-5.9236168,-4.5810189 C01 [X(C9H20N1O5P1)] -1.190191 -1.2607081 -2.1360715 @ -0.000006690 0.000019153 -0.000009290 0.000006948 0.000001333 -0.000013454 0.000007460 0.000001750 -0.000002717 -0.000015806 -0.000013434 0.000000318 0.000002395 0.000001676 0.000001851 0.000007688 -0.000003776 0.000009348 0.000004547 0.000003138 0.000005882 -0.000003239 -0.000000498 -0.000000861 0.000003387 -0.000002518 0.000007743 -0.000008287 -0.000004201 0.000004964 0.000000621 -0.000000313 -0.000001623 -0.000000357 0.000000340 0.000004829 -0.000002089 -0.000000422 -0.000005313 0.000002173 0.000003623 -0.000001745 0.000003502 0.000001020 -0.000005531 -0.000005052 0.000002628 0.000003165 -0.000000380 -0.000001136 0.000003285 0.000001217 -0.000002014 0.000001948 0.000002775 -0.000003194 0.000005493 0.000003646 -0.000002589 0.000003268 0.000003070 -0.000000405 -0.000000531 0.000002980 -0.000002476 0.000003082 0.000000627 -0.000002303 0.000001416 -0.000001571 -0.000001312 0.000005868 -0.000001567 -0.000002220 0.000004888 0.000000138 -0.000003268 0.000006669 0.000001636 0.000000361 -0.000002995 -0.000001870 0.000002077 -0.000005296 0.000000825 0.000000572 -0.000006538 -0.000003782 0.000002419 -0.000003525 0.000002444 0.000001373 -0.000005600 0.000000646 0.000001569 -0.000007727 0.000002347 0.000001555 -0.000005993 -0.000001659 -0.000000983 0.000002319 -0.000003230 0.000000514 0.000001373 -0.000005490 0.000001960 0.000001028 233.07376099999988 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299572 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H20NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.07376099999988 0 1 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21586.inp" -scrdir="/scratch/" chk=000299572-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 000299572 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000076 0.069679 0.028666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.915787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.3662217322 208 476 208 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 0 233.07376099999988 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.775812 0.000000 1.723966 2.593616 0.000000 1.700125 2.849567 2.633803 0.000000 3.067698 2.364548 4.569954 3.330665 0.000000 1.578309 2.821256 2.836851 2.772163 3.479127 0.000000 3.966283 2.307888 4.861119 4.783929 2.352282 4.584801 0.000000 4.424533 2.690248 4.824593 5.470507 3.698632 5.141719 1.482429 0.000000 5.224027 3.696749 6.285736 5.854590 2.837891 5.667729 1.484494 2.554117 0.000000 2.793001 1.438858 3.981033 3.494406 1.255181 3.451262 1.372090 2.513198 2.446749 0.000000 4.776616 3.321640 5.098093 6.150917 4.466038 5.107085 2.519376 1.543229 3.411000 3.340981 0.000000 6.060442 4.521809 7.024568 6.353858 3.576772 6.757033 2.519991 3.370492 1.542586 3.339632 4.565163 0.000000 2.779558 3.248768 1.495800 4.059381 5.436238 3.376136 5.246381 4.861835 6.708298 4.644122 4.729047 7.609965 0.000000 2.812296 3.469521 3.032506 1.500206 4.159446 4.162621 5.268975 5.795258 6.345294 4.165880 6.712050 6.535106 4.511806 0.000000 3.453344 4.355760 2.506645 4.714579 6.261638 3.413746 6.346316 6.071873 7.743410 5.642314 5.682988 8.788611 1.530943 5.411854 0.000000 3.518612 3.406353 3.901531 2.512280 3.772285 4.944229 4.608050 5.192305 5.509590 3.735360 6.380437 5.399259 5.253392 1.529975 6.393454 0.000000 3.998938 2.336960 4.081246 4.978560 3.913254 4.975391 2.112058 1.101755 3.397629 2.678614 2.181870 3.980106 4.159269 5.112734 5.515418 4.567745 0.000000 5.454499 3.689714 5.803627 6.364874 4.416417 6.223409 2.096148 1.106160 2.608758 3.338702 2.187480 3.048037 5.842330 6.539683 7.102686 5.734937 1.782812 0.000000 5.179981 3.920621 6.478709 5.727198 2.441900 5.394236 2.102497 3.407142 1.102846 2.523274 4.051539 2.180401 6.990318 6.401202 7.874924 5.684336 4.201296 3.651117 0.000000 5.932983 4.362595 6.892518 6.758091 3.786819 6.249002 2.103287 2.640795 1.106270 3.269825 3.118049 2.192203 7.101381 7.291873 8.091642 6.502730 3.674753 2.488287 1.787272 0.000000 4.037070 2.882151 4.376177 5.561263 4.229919 4.182347 2.801760 2.187766 3.887256 3.169323 1.103676 5.164072 3.923344 6.285086 4.716830 6.198808 2.526195 3.103354 4.301400 3.775871 0.000000 5.484078 4.062042 6.021276 6.835473 4.697771 5.602576 2.793202 2.201199 3.219522 3.745446 1.104980 4.492592 5.681215 7.502939 6.500917 7.116825 3.107805 2.555551 3.758522 2.628369 1.788662 0.000000 5.476491 4.078775 5.481778 6.878229 5.489537 5.879827 3.468110 2.188116 4.338263 4.310300 1.105692 5.327038 4.885872 7.314439 5.858855 6.995617 2.526247 2.522884 5.078662 3.950093 1.792875 1.789046 0.000000 5.715847 4.351205 6.736038 5.728423 3.183855 6.517670 2.805888 3.843734 2.186760 3.190323 5.158203 1.103552 7.521041 5.808806 8.705452 4.598159 4.223553 3.711846 2.511472 3.105981 5.600778 5.234666 5.961507 0.000000 6.387516 4.730629 7.105364 6.732944 4.299612 7.237540 2.795945 3.162625 2.203283 3.796334 4.461407 1.105439 7.599493 6.737055 8.885305 5.528466 3.662223 2.546623 3.108977 2.569351 5.208366 4.507431 5.027748 1.792893 0.000000 7.031775 5.544225 8.079202 7.290351 4.338843 7.610193 3.467656 4.305982 2.185490 4.278216 5.344815 1.105383 8.653271 7.512647 9.785776 6.357120 5.013693 3.880864 2.531072 2.520721 5.987363 5.081030 6.097026 1.789063 1.788442 0.000000 2.902758 2.819064 2.133073 4.408136 5.040942 3.405024 4.487516 3.964804 5.928732 4.101741 3.663250 6.920227 1.107492 4.948387 2.198107 5.427025 3.381437 4.951000 6.272748 6.204468 2.857874 4.612126 3.807855 6.970029 6.888126 7.934503 0.000000 3.624835 3.917783 2.046267 4.661600 6.208764 4.424423 5.824029 5.253183 7.307379 5.340913 5.215704 8.071808 1.102721 4.786460 2.195741 5.468298 4.399278 6.118554 7.709198 7.687267 4.564132 6.246843 5.182077 7.978148 7.924310 9.145796 1.797702 0.000000 3.619411 4.482315 3.891054 2.033217 4.846308 4.755127 6.223674 6.849455 7.199713 5.061870 7.766760 7.321251 5.377499 1.102482 6.100917 2.190304 6.200501 7.580119 7.154467 8.190756 7.309695 8.521702 8.398432 6.501676 7.588110 8.238488 5.913110 5.644937 0.000000 2.955032 3.642384 2.514131 2.132191 4.873516 4.373205 5.623059 5.879533 6.847134 4.632688 6.700983 7.091928 3.906264 1.104336 4.854668 2.203290 5.049218 6.637836 7.024121 7.708227 6.244013 7.598960 7.158292 6.466006 7.158804 8.127285 4.490468 3.981583 1.803016 0.000000 3.171714 4.208687 2.812772 4.522454 5.803532 2.658341 6.114852 6.038242 7.419081 5.327283 5.574817 8.568005 2.184625 5.492778 1.103139 6.478247 5.649115 7.118721 7.410814 7.766707 4.522331 6.256409 5.915594 8.490023 8.793413 9.507229 2.545306 3.111658 6.138399 5.142035 0.000000 3.839163 5.004979 2.744113 4.766452 6.836051 3.876102 7.145988 6.944815 8.553255 6.324059 6.690751 9.514420 2.179221 5.343953 1.103388 6.507860 6.303873 7.967106 8.653127 8.987707 5.747907 7.535560 6.874024 9.327787 9.618567 10.531251 3.111274 2.537829 5.878206 4.701431 1.792107 0.000000 4.438305 5.102662 3.456275 5.783642 7.080088 4.316655 6.894655 6.432076 8.279490 6.360407 5.829543 9.379124 2.169395 6.439202 1.106657 7.343169 5.913284 7.414271 8.473068 8.498924 4.886886 6.622312 5.832245 9.401914 9.410493 10.362104 2.545552 2.540193 7.163681 5.828412 1.794737 1.791426 0.000000 3.795094 3.631873 4.584871 2.696556 3.263305 5.014978 4.479237 5.345143 5.136742 3.555079 6.561303 4.956155 5.942201 2.175535 6.997714 1.103008 4.928063 5.852356 5.151434 6.201245 6.408877 7.155674 7.302917 4.038151 5.270280 5.810165 6.019325 6.301875 2.561044 3.108731 6.923481 7.165220 7.973313 0.000000 3.337939 2.737678 3.602475 2.884480 3.504505 4.829736 3.790717 4.193583 4.801035 3.130013 5.430562 4.735782 4.766498 2.191318 6.059200 1.103401 3.514955 4.703594 5.149173 5.717511 5.345558 6.207726 5.986822 4.091001 4.732034 5.768183 4.769056 4.944714 3.112006 2.522449 6.197423 6.327737 6.914495 1.793056 0.000000 4.536430 4.408172 4.668156 3.452498 4.804436 5.992623 5.480755 5.953026 6.314752 4.744819 7.218883 5.990799 5.989500 2.164809 7.167651 1.106514 5.256809 6.368251 6.563501 7.299200 7.114388 7.987572 7.746686 5.145256 5.998081 6.913152 6.230696 6.035602 2.497067 2.590088 7.360739 7.191673 8.094026 1.793866 1.789665 0.000000 C9H20NO5P 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 0 0 233.07376099999988 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:9.3,11.1,12.1,16.4/rA:36P4OOOO1O1NCCC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s2s5s7;s8;s9;s3;s4;s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5928451 0.3170097 0.2502799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48600 LenC2= 8957 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1125.38579914696 -1124.84892133238 0.536877814583 -1125.47785973238 -0.628938400000 -1125.84815494091 -0.370295208531 -1126.00937931590 -0.161224374997 -1126.02500545746 -0.015626141550 -1126.02902920800 -0.004023750549 -1126.02973486302 -0.000705655020 -1126.02984218158 -0.000107318554 -1126.02984667546 -0.000004493885 -1126.03004021828 -0.000193542820 -1126.03003555037 0.000004667911 -1126.03004116203 -0.000005611653 -1126.03004113509 0.000000026939 -1126.03004120974 -0.000000074655 -1126.03004121325 -0.000000003512 -1126.03004121393 -0.000000000677 -1126.03004121398 -0.000000000045 -1126.03004121398 -0.000000000001 -1126.03004121 19 1.121188766230e+03 -5.453933800101e+03 1.803348770925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.52D-15 1.00D-09 XBig12= 1.65D+02 4.16D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.52D-15 1.00D-09 XBig12= 9.15D+01 2.29D+00. 108 vectors produced by pass 2 Test12= 9.52D-15 1.00D-09 XBig12= 2.30D-01 8.52D-02. 108 vectors produced by pass 3 Test12= 9.52D-15 1.00D-09 XBig12= 6.13D-05 5.90D-04. 56 vectors produced by pass 4 Test12= 9.52D-15 1.00D-09 XBig12= 5.81D-09 8.08D-06. 7 vectors produced by pass 5 Test12= 9.52D-15 1.00D-09 XBig12= 3.75D-13 5.84D-08. 1 vectors produced by pass 6 Test12= 9.52D-15 1.00D-09 XBig12= 1.13D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.76D-15 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.834 -3.001 152.715 1.468 2.365 124.916 234.300 6.074 245.093 5.819 15.733 248.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.100S 2018-04-19T19:54:14.000+02:00 -76.52330 -18.80811 -18.79703 -18.79577 -18.75070 -18.74715 -14.04305 -10.04792 -9.96485 -9.96069 -9.94597 -9.94219 -9.89812 -9.89582 -9.89304 -9.89052 -6.49120 -4.70793 -4.70734 -4.70699 -1.00758 -0.97164 -0.93264 -0.91873 -0.88530 -0.86879 -0.70886 -0.70096 -0.68935 -0.68598 -0.61592 -0.59173 -0.58806 -0.57301 -0.54158 -0.49139 -0.48020 -0.45941 -0.44635 -0.43451 -0.42238 -0.41717 -0.40564 -0.40017 -0.39303 -0.39201 -0.37985 -0.37345 -0.36016 -0.35828 -0.34902 -0.34632 -0.34386 -0.33800 -0.33284 -0.32913 -0.32698 -0.31757 -0.31302 -0.30107 -0.29239 -0.27260 -0.27022 -0.25394 -0.24564 -0.23896 -0.22926 -0.21340 -0.06703 -0.01586 0.00673 0.01852 0.05778 0.07094 0.07303 0.08675 0.09021 0.09263 0.09475 0.09973 0.10612 0.10981 0.11453 0.12298 0.12761 0.13966 0.14163 0.15585 0.15665 0.15890 0.16322 0.16650 0.17153 0.17416 0.17710 0.18271 0.18973 0.19195 0.19522 0.19958 0.20023 0.20875 0.22734 0.23704 0.24833 0.25526 0.26009 0.26511 0.27342 0.27539 0.27888 0.28467 0.28860 0.29660 0.30354 0.31467 0.32018 0.33037 0.33817 0.34507 0.34962 0.38002 0.38944 0.39311 0.40047 0.41435 0.43345 0.43932 0.45615 0.46390 0.49089 0.50920 0.51973 0.54906 0.57847 0.61151 0.63357 0.65421 0.67014 0.68802 0.69926 0.73965 0.74989 0.76886 0.78512 0.80315 0.80581 0.82883 0.84753 0.85427 0.86173 0.87976 0.88621 0.88923 0.89895 0.92354 0.92936 0.93401 0.95492 0.98071 0.99575 1.01089 1.04450 1.05002 1.05605 1.07539 1.07816 1.08386 1.08492 1.08899 1.10055 1.11536 1.12647 1.13895 1.14700 1.16180 1.17750 1.19957 1.24959 1.27931 1.34326 1.40713 1.45547 1.51314 1.57570 1.58684 1.72315 1.81001 4.65215 4.67675 4.74710 6.24268 22.35457 22.46965 22.47978 22.49750 22.52165 22.60865 22.61403 22.61830 22.63709 31.49464 41.43625 41.46081 41.49288 41.56068 41.57153 166.59931 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 35 36 P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.437211 -0.575943 -0.534718 -0.489735 -0.261624 -0.577877 -0.132842 -0.337030 -0.354030 0.337656 -0.655383 -0.649865 -0.243853 -0.248516 -0.650514 -0.650656 0.247753 0.210962 0.260392 0.213717 0.238546 0.217195 0.215410 0.242931 0.207787 0.220759 0.216617 0.227035 0.229492 0.240192 0.265474 0.230639 0.208652 0.249730 0.232615 0.211821 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 P O O O O O N C C C C C C C C C 1.437211 -0.575943 -0.534718 -0.489735 -0.261624 -0.577877 -0.132842 0.121685 0.120079 0.337656 0.015769 0.021612 0.199799 0.221168 0.054251 0.043510 0.00000 -9.78585302e-01 -8.92565909e-01 -2.41155104e+00 1.66833913e+02 -3.00069908e+00 1.52714533e+02 1.46818061e+00 2.36543743e+00 1.24915566e+02 -20.7066 -9.6205 0.0022 0.0022 0.0023 5.0037 17.5205 23.4646 27.0542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0892 22.6982 26.6851 35.5478 44.4658 54.9967 65.9965 77.2186 100.5557 116.5767 122.3910 133.4079 169.7469 176.1135 203.0511 212.8141 223.3172 235.1251 251.5849 278.5645 311.9013 316.1869 337.8164 354.7606 381.0533 422.6559 439.8010 466.8326 506.9341 577.3609 599.7582 662.9252 686.8989 700.4596 740.0534 779.4897 789.5143 804.5859 805.1490 862.8492 871.0558 911.2748 940.8559 1009.2169 1015.0007 1027.4897 1072.3190 1076.7673 1081.3330 1090.8723 1095.2368 1096.3154 1129.1493 1141.6721 1147.5784 1214.2843 1250.2487 1260.8652 1264.3778 1303.6834 1345.0696 1346.1644 1347.5759 1361.8647 1383.6823 1387.5193 1390.5787 1394.4355 1395.4168 1457.5225 1458.9596 1460.7552 1465.4432 1468.1706 1469.0117 1469.4970 1475.0061 1480.9826 1483.3993 1487.0448 1490.3618 1666.6592 2984.7837 2985.6056 2989.0005 2990.1377 2999.0146 3004.7923 3012.9030 3027.0334 3070.0240 3072.9330 3077.5041 3082.5325 3086.1087 3086.5397 3086.8728 3091.9664 3099.5610 3101.6172 3112.1088 3116.2056 3.9045 3.2612 3.2544 3.0082 3.1678 2.7398 2.7792 2.8538 4.2355 3.4901 3.8803 3.7220 3.8387 2.6980 1.4684 1.5576 1.3696 1.2518 1.5102 4.6937 2.8568 3.3104 5.1150 3.8440 3.8892 3.2690 3.7171 4.5600 3.5027 4.6537 6.8008 7.1656 9.4865 9.5042 4.0549 1.1583 1.2899 1.1097 1.1165 3.4005 3.9662 2.9248 2.0972 2.9471 3.0693 3.1617 10.8554 2.0360 1.8933 2.2270 2.1644 1.8236 2.1997 1.5008 1.5409 2.8483 1.6294 1.1288 1.1238 1.3205 1.2223 1.2427 1.2118 1.2933 1.2177 1.2546 1.2829 1.6789 1.3140 1.0434 1.0700 1.0414 1.0495 1.0732 1.0637 1.0613 1.0841 1.0599 1.0703 1.0553 1.0543 9.6143 1.0355 1.0356 1.0372 1.0365 1.0626 1.0639 1.0645 1.0592 1.0995 1.0995 1.1023 1.0995 1.0970 1.0984 1.0982 1.1022 1.1024 1.1027 1.1030 1.1052 0.0003 0.0010 0.0014 0.0022 0.0037 0.0049 0.0071 0.0100 0.0252 0.0279 0.0342 0.0390 0.0652 0.0493 0.0357 0.0416 0.0402 0.0408 0.0563 0.2146 0.1637 0.1950 0.3439 0.2850 0.3327 0.3441 0.4236 0.5855 0.5303 0.9140 1.4413 1.8554 2.6372 2.7475 1.3085 0.4147 0.4737 0.4233 0.4264 1.4917 1.7731 1.4310 1.0938 1.7685 1.8631 1.9666 7.3543 1.3908 1.3044 1.5614 1.5297 1.2914 1.6524 1.1525 1.1956 2.4745 1.5006 1.0573 1.0585 1.3223 1.3029 1.3268 1.2965 1.4132 1.3736 1.4231 1.4616 1.9234 1.5075 1.3060 1.3419 1.3093 1.3279 1.3630 1.3524 1.3503 1.3897 1.3697 1.3876 1.3749 1.3797 15.7348 5.4352 5.4389 5.4596 5.4602 5.6310 5.6597 5.6932 5.7182 6.1057 6.1172 6.1512 6.1555 6.1556 6.1650 6.1654 6.2087 6.2400 6.2498 6.2939 6.3234 0.8317 1.5863 1.3229 0.9955 1.1068 0.1977 0.9480 1.0586 1.0969 3.3570 0.8810 2.4639 0.6270 2.2260 0.6514 0.0904 4.9112 0.5214 2.2055 14.2738 3.9043 16.7574 27.5500 9.1274 25.6127 2.6074 24.4131 29.7323 24.7213 5.9146 44.8030 131.3011 71.0031 106.5655 157.7920 8.6126 23.3079 4.2640 4.3685 112.5373 184.8536 227.2656 5.5209 183.9700 99.4184 16.0575 150.7264 14.7452 4.0589 24.7389 11.6822 26.2674 159.2768 1.0398 10.9596 41.1632 137.6864 0.6800 0.6091 17.3025 14.3883 0.6214 4.6485 9.6984 12.8235 36.9909 16.2666 135.9788 17.2093 14.4795 23.6188 11.3823 4.3502 2.9438 6.4039 5.1630 16.7167 9.6136 18.5136 16.9216 11.0519 352.2232 23.0627 23.0465 22.7277 14.4551 32.6173 32.6727 35.2218 27.9485 7.7741 3.8432 7.9897 29.3218 23.3372 50.6366 26.6128 10.3019 11.7376 58.8460 27.1117 25.4904 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 -0.02 -0.02 0.06 -0.05 -0.01 0.03 -0.03 0.04 -0.01 0.08 -0.03 0.11 -0.11 -0.07 -0.09 -0.04 -0.01 -0.01 0.01 0.01 -0.09 0.10 -0.01 -0.01 0.01 -0.02 0.06 -0.05 0.08 -0.03 0.22 -0.06 -0.12 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