Gaussian 09 GINC-KIMIK2024 CBGUSER 000000082 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.07476099999985 0 1 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7475.inp" -scrdir="/scratch/" chk=000000082.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000000082 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 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 19 19 21 21 3 7 8 9 13 19 14 12 28 18 29 18 32 33 20 34 20 13 14 22 15 23 17 24 16 25 26 17 18 27 20 21 30 31 1.6157 1.6172 1.6172 1.5007 1.4237 1.3545 1.4239 1.4315 0.9725 1.3494 0.981 1.2177 0.9809 0.9808 1.3518 0.9809 1.2229 1.5318 1.5366 1.0929 1.5362 1.0991 1.5053 1.0968 1.5005 1.098 1.0958 1.3422 1.4651 1.0871 1.4811 1.3402 1.0849 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 13 1 12 18 1 1 20 4 4 4 13 13 14 2 2 2 12 12 15 3 3 3 12 12 17 13 13 13 16 16 25 15 15 17 14 14 16 5 5 6 2 2 20 10 10 11 19 19 30 1 1 1 1 1 1 2 3 4 5 7 8 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 19 14 28 29 32 33 34 13 14 22 14 22 22 12 15 23 15 23 23 12 17 24 17 24 24 16 25 26 25 26 26 17 18 18 16 27 27 6 16 16 20 21 21 11 19 19 30 31 31 103.8001 102.6792 115.1058 103.2961 115.3165 114.9823 111.7185 118.2573 107.2596 112.0904 118.9265 118.9282 112.0326 109.6106 109.0922 107.9994 110.0146 108.1208 111.9588 109.17 109.726 110.4097 111.3365 106.3759 109.7765 110.1056 109.1799 107.906 112.9333 109.5094 107.0437 112.5862 110.4925 108.4669 108.6277 110.0621 106.4245 124.0269 118.3002 117.6644 122.2275 116.8038 120.9537 125.8905 109.5964 124.5131 115.7625 121.7635 122.4739 123.8166 112.9097 123.2737 121.7172 122.5893 115.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 3 8 9 3 7 9 19 19 19 13 13 1 1 1 28 28 28 29 29 34 34 4 4 4 14 14 14 22 22 22 4 4 4 13 13 13 22 22 22 2 2 2 12 12 12 23 23 23 3 3 12 12 24 24 13 13 25 25 26 26 15 15 18 18 15 15 17 17 2 2 21 21 2 2 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 3 3 7 7 7 8 8 8 13 13 13 19 19 14 14 14 12 12 12 18 18 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 14 14 14 32 32 32 33 33 33 12 15 23 20 21 12 17 24 13 14 22 6 16 11 19 2 15 23 2 15 23 2 15 23 3 17 24 3 17 24 3 17 24 16 25 26 16 25 26 16 25 26 16 27 16 27 16 27 17 18 17 18 17 18 14 27 14 27 5 6 5 6 10 11 10 11 30 31 30 31 173.0331 65.6957 -59.9996 175.838 -77.2869 49.0028 -173.6026 78.6755 -47.8271 -178.6085 59.1239 -62.0033 -120.0485 60.0122 55.4768 179.9947 -63.9961 56.383 176.9008 -61.1931 -0.0106 179.9692 0.0022 -179.9648 -61.2773 60.0167 179.5807 178.7669 -59.9391 59.6249 56.2228 177.5168 -62.9192 48.228 -74.0998 166.7207 168.4977 46.17 -73.0096 -71.2525 166.4197 47.2402 163.3439 41.69 -74.6087 42.375 -79.279 164.4224 -75.1481 163.1979 46.8993 -139.3924 42.0028 -16.5477 164.8475 104.0488 -74.556 -12.1262 166.79 110.5807 -70.5031 -133.2671 45.6491 -1.0554 177.4925 -179.978 -1.4301 -28.9666 151.0136 150.0193 -30.0005 -179.9745 0.0582 -0.0357 179.9971 1.8856 -179.7895 -178.0496 0.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10453 LenP2D= 33002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.19D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00316 0.00526 0.00542 0.00579 0.00813 0.01097 0.01321 0.01375 0.01713 0.01980 0.02023 0.02248 0.02300 0.02363 0.02762 0.02901 0.03388 0.03488 0.03841 0.04543 0.04923 0.05257 0.05392 0.05658 0.05714 0.05959 0.06398 0.06994 0.07573 0.07727 0.08813 0.09190 0.09613 0.11622 0.12355 0.13309 0.14226 0.14755 0.14857 0.15929 0.15972 0.16040 0.16097 0.16149 0.16475 0.16912 0.19584 0.19806 0.20491 0.22132 0.22944 0.24655 0.24789 0.25025 0.25048 0.25195 0.25560 0.26401 0.27029 0.27960 0.28434 0.29339 0.31139 0.31836 0.33371 0.33821 0.33877 0.33976 0.34315 0.34633 0.34833 0.35155 0.35437 0.35588 0.36333 0.37615 0.41483 0.42383 0.44082 0.46024 0.49254 0.50904 0.51202 0.51292 0.52118 0.52882 0.54039 0.54851 0.55134 0.57768 0.58447 0.71567 0.93005 0.95368 1.89090 RFO step: Lambda=-1.38374717D-06. 1 2 3 0.00167934 0.00000226 0.00000000 0.00000174 0.00000031 0.00000031 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 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 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 3.29773 3.21224 3.22528 3.00207 2.79729 2.64200 2.80059 2.80165 1.88332 2.65784 1.88046 2.36781 1.94159 1.87095 2.64352 1.87940 2.36173 2.91230 2.93587 2.09520 2.91161 2.09579 2.84395 2.10171 2.86981 2.09160 2.08155 2.57462 2.81800 2.07117 2.83486 2.57050 2.06616 2.06128 1.78569 1.69602 2.00884 1.83129 2.04114 2.05205 2.10251 2.03432 1.85675 1.90069 1.91666 2.00666 1.90273 1.89483 1.93114 1.88688 1.93097 1.90772 1.91159 1.78745 1.93043 1.92455 1.96471 1.90693 1.94390 1.97507 1.82791 1.88677 1.99684 1.86016 1.91501 1.93227 1.89709 1.94209 1.90361 1.92768 1.85906 2.14070 2.08852 2.05350 2.15821 2.02945 2.09544 2.12511 1.94577 2.21231 1.90134 2.22273 2.15912 2.14508 1.95101 2.18708 2.14961 2.07433 2.05924 -1.58914 2.82570 0.64335 0.52629 2.28873 -1.68552 3.01108 1.18142 -1.12130 -2.82384 1.36193 -0.79599 -3.04014 0.10278 0.97004 -3.12695 -1.08596 0.77770 2.89987 -1.29005 -0.01540 3.12442 0.00400 -3.13139 -0.95543 1.11799 -2.99596 -3.07771 -1.00429 1.16495 1.09910 -3.11066 -0.94142 0.62688 -1.46510 2.69835 2.72761 0.63563 -1.48410 -1.45151 2.73970 0.61997 2.85425 0.76370 -1.27815 0.86651 -1.22405 3.01729 -1.28221 2.91042 0.86858 -2.34853 0.80746 -0.17612 2.97988 1.91318 -1.21402 -0.39110 2.78453 1.69554 -1.41201 -2.55019 0.62544 0.05061 -3.10590 -3.12437 0.00230 0.00395 -3.13953 -3.10529 0.03442 -3.05366 0.09432 0.08666 -3.04854 -0.02050 3.11866 3.12261 -0.02142 -0.00022 0.00027 0.00008 0.00003 0.00009 -0.00005 -0.00022 0.00019 0.00000 -0.00002 -0.00001 -0.00003 0.00043 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00036 0.00022 0.00002 0.00007 0.00007 -0.00003 0.00004 -0.00039 0.00006 0.00000 -0.00015 -0.00005 0.00001 0.00014 -0.00006 -0.00006 -0.00005 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00027 0.00007 0.00012 0.00011 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00008 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00020 0.00014 0.00002 -0.00015 -0.00001 0.00007 -0.00015 0.00015 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00025 -0.00023 -0.00013 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00011 -0.00008 -0.00014 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00015 -0.00005 -0.00007 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00025 0.00026 0.00018 -0.00008 -0.00004 -0.00015 -0.00040 -0.00014 -0.00006 -0.00010 -0.00005 -0.00001 0.00032 -0.00004 -0.00008 0.00002 -0.00001 0.00000 0.00019 -0.00017 -0.00015 0.00000 -0.00013 0.00000 -0.00005 -0.00004 -0.00013 -0.00014 0.00014 -0.00003 -0.00004 0.00004 -0.00011 -0.00005 -0.00011 -0.00024 0.00046 0.00059 -0.00004 -0.00062 0.00017 0.00055 0.00014 -0.00010 -0.00046 -0.00047 0.00009 0.00017 -0.00028 0.00029 0.00021 0.00005 -0.00042 -0.00008 0.00013 -0.00023 -0.00003 0.00015 0.00004 0.00016 -0.00024 -0.00004 -0.00010 0.00003 0.00019 0.00014 0.00026 -0.00001 0.00004 -0.00035 -0.00007 0.00019 -0.00006 -0.00011 -0.00003 0.00033 -0.00030 -0.00005 0.00011 -0.00006 0.00004 0.00018 -0.00022 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00048 0.00021 -0.00029 -0.00042 -0.00078 0.00029 0.00036 0.00038 0.00069 0.00071 0.00072 -0.00124 -0.00134 -0.00044 -0.00064 -0.00056 -0.00043 -0.00024 -0.00074 -0.00012 0.00013 -0.00001 0.00043 0.00007 0.00017 0.00031 0.00018 0.00028 0.00042 0.00054 0.00064 0.00078 -0.00057 -0.00030 -0.00051 -0.00041 -0.00014 -0.00034 -0.00049 -0.00022 -0.00042 -0.00061 -0.00090 -0.00097 -0.00057 -0.00087 -0.00093 -0.00078 -0.00107 -0.00113 0.00043 0.00006 0.00039 0.00002 0.00051 0.00014 0.00067 -0.00001 0.00110 0.00042 0.00084 0.00016 -0.00067 -0.00028 0.00000 0.00039 -0.00137 -0.00110 -0.00202 -0.00176 0.00004 0.00050 0.00013 0.00058 0.00027 0.00006 0.00016 -0.00004 0.00004 0.00037 0.00029 0.00003 0.00028 0.00002 -0.00016 0.00028 0.00002 0.00001 0.00001 -0.00003 0.00075 0.00008 -0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00008 0.00013 0.00000 0.00001 -0.00001 0.00011 0.00009 -0.00004 0.00001 -0.00008 0.00001 0.00007 0.00001 0.00009 0.00003 -0.00006 -0.00004 0.00004 -0.00005 0.00011 0.00021 0.00039 0.00004 -0.00016 -0.00035 -0.00003 -0.00014 0.00018 -0.00014 -0.00003 0.00006 0.00007 0.00020 -0.00018 -0.00010 0.00017 -0.00011 0.00003 0.00000 0.00003 -0.00014 -0.00004 0.00004 0.00011 0.00012 -0.00010 0.00002 0.00006 0.00001 -0.00012 0.00004 -0.00010 0.00006 -0.00003 0.00011 -0.00008 0.00008 -0.00006 -0.00002 0.00002 -0.00007 0.00005 0.00010 -0.00004 -0.00007 -0.00010 0.00010 0.00000 0.00247 0.00248 0.00255 -0.00241 -0.00235 -0.00242 -0.00086 -0.00096 -0.00094 -0.00067 -0.00090 -0.00074 0.00101 0.00063 -0.00013 -0.00017 -0.00009 0.00022 0.00020 0.00031 0.00014 0.00000 0.00025 -0.00017 0.00023 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0.00008 0.00030 0.00025 0.00016 0.00001 0.00009 -0.00034 -0.00019 0.00023 -0.00016 -0.00006 -0.00006 0.00044 -0.00038 0.00003 0.00005 -0.00009 0.00006 0.00011 -0.00017 0.00007 0.00000 -0.00008 -0.00010 0.00009 0.00002 0.00251 0.00200 0.00276 -0.00269 -0.00277 -0.00320 -0.00057 -0.00060 -0.00056 0.00001 -0.00019 -0.00002 -0.00024 -0.00071 -0.00058 -0.00081 -0.00065 -0.00021 -0.00004 -0.00043 0.00002 0.00013 0.00024 0.00026 0.00030 0.00038 0.00060 0.00030 0.00038 0.00060 0.00055 0.00063 0.00085 0.00005 0.00032 -0.00003 0.00013 0.00040 0.00006 0.00015 0.00042 0.00007 -0.00098 -0.00136 -0.00123 -0.00118 -0.00155 -0.00142 -0.00139 -0.00176 -0.00163 -0.00031 -0.00046 -0.00036 -0.00051 -0.00014 -0.00029 0.00118 0.00072 0.00159 0.00114 0.00123 0.00077 -0.00046 -0.00030 -0.00002 0.00015 -0.00280 -0.00269 -0.00325 -0.00313 -0.00010 -0.00007 0.00036 0.00038 0.00019 0.00016 -0.00035 -0.00038 3.29753 3.21286 3.22576 3.00203 2.79753 2.64187 2.80003 2.80179 1.88327 2.65775 1.88042 2.36777 1.94266 1.87099 2.64338 1.87939 2.36174 2.91230 2.93602 2.09506 2.91153 2.09570 2.84394 2.10171 2.86977 2.09155 2.08152 2.57457 2.81810 2.07115 2.83474 2.57055 2.06612 2.06124 1.78567 1.69581 2.00924 1.83184 2.04114 2.05137 2.10279 2.03508 1.85728 1.90064 1.91604 2.00583 1.90280 1.89485 1.93104 1.88703 1.93115 1.90783 1.91124 1.78756 1.93038 1.92422 1.96485 1.90698 1.94397 1.97523 1.82769 1.88659 1.99670 1.86024 1.91531 1.93253 1.89725 1.94210 1.90370 1.92735 1.85887 2.14093 2.08835 2.05344 2.15815 2.02989 2.09506 2.12514 1.94582 2.21222 1.90140 2.22283 2.15895 2.14515 1.95101 2.18701 2.14951 2.07442 2.05926 -1.58662 2.82771 0.64611 0.52359 2.28596 -1.68871 3.01051 1.18082 -1.12186 -2.82383 1.36174 -0.79601 -3.04038 0.10207 0.96947 -3.12776 -1.08661 0.77749 2.89983 -1.29048 -0.01538 3.12454 0.00424 -3.13113 -0.95513 1.11837 -2.99536 -3.07741 -1.00391 1.16555 1.09965 -3.11003 -0.94057 0.62693 -1.46478 2.69833 2.72774 0.63603 -1.48405 -1.45135 2.74012 0.62004 2.85327 0.76234 -1.27937 0.86533 -1.22560 3.01587 -1.28360 2.90866 0.86694 -2.34884 0.80700 -0.17648 2.97937 1.91304 -1.21430 -0.38992 2.78525 1.69714 -1.41088 -2.54896 0.62621 0.05015 -3.10620 -3.12439 0.00245 0.00115 3.14097 -3.10854 0.03129 -3.05376 0.09424 0.08702 -3.04817 -0.02031 3.11882 3.12226 -0.02180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000089 0.008864 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198231e-06 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 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 19 19 21 21 3 7 8 9 13 19 14 12 28 18 29 18 32 33 20 34 20 13 14 22 15 23 17 24 16 25 26 17 18 27 20 21 30 31 1.7451 1.6998 1.7067 1.5886 1.4803 1.3981 1.482 1.4826 0.9966 1.4065 0.9951 1.253 1.0274 0.9901 1.3989 0.9945 1.2498 1.5411 1.5536 1.1087 1.5408 1.109 1.505 1.1122 1.5186 1.1068 1.1015 1.3624 1.4912 1.096 1.5001 1.3602 1.0934 1.0908 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 7 7 8 13 1 12 18 1 1 20 4 4 4 13 13 14 2 2 2 12 12 15 3 3 3 12 12 17 13 13 13 16 16 25 15 15 17 14 14 16 5 5 6 2 2 20 10 10 11 19 19 30 1 1 1 1 1 1 2 3 4 5 7 8 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 19 14 28 29 32 33 34 13 14 22 14 22 22 12 15 23 15 23 23 12 17 24 17 24 24 16 25 26 25 26 26 17 18 18 16 27 27 6 16 16 20 21 21 11 19 19 30 31 31 102.3125 97.1748 115.0979 104.9252 116.9485 117.5735 120.4647 116.5578 106.3841 108.9013 109.8165 114.9729 109.0185 108.5656 110.6464 108.1101 110.6363 109.3043 109.5259 102.4131 110.6056 110.2684 112.5696 109.2592 111.3771 113.163 104.7314 108.1039 114.4107 106.5792 109.722 110.7111 108.6953 111.2736 109.0685 110.448 106.5162 122.6528 119.6631 117.6566 123.6563 116.2786 120.0599 121.7596 111.4843 126.7561 108.9387 127.3529 123.7083 122.9039 111.7844 125.3107 123.1637 118.8504 117.9858 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 3 8 9 3 7 9 19 19 19 13 13 1 1 1 28 28 28 29 29 34 34 4 4 4 14 14 14 22 22 22 4 4 4 13 13 13 22 22 22 2 2 2 12 12 12 23 23 23 3 3 12 12 24 24 13 13 25 25 26 26 15 15 18 18 15 15 17 17 2 2 21 21 2 2 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 3 3 3 7 7 7 8 8 8 13 13 13 19 19 14 14 14 12 12 12 18 18 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 14 14 14 32 32 32 33 33 33 12 15 23 20 21 12 17 24 13 14 22 6 16 11 19 2 15 23 2 15 23 2 15 23 3 17 24 3 17 24 3 17 24 16 25 26 16 25 26 16 25 26 16 27 16 27 16 27 17 18 17 18 17 18 14 27 14 27 5 6 5 6 10 11 10 11 30 31 30 -91.0508 161.901 36.8614 30.154 131.1347 -96.5729 172.5222 67.6902 -64.2459 -161.7943 78.033 -45.6067 -174.187 5.889 55.5794 -179.1612 -62.2211 44.5591 166.1503 -73.9145 -0.8822 179.0159 0.229 -179.4155 -54.7423 64.0561 -171.6556 -176.3397 -57.5413 66.747 62.9738 -178.2278 -53.9395 35.9176 -83.9441 154.6043 156.2804 36.4187 -85.0329 -83.1651 156.9732 35.5217 163.5366 43.7567 -73.2325 49.6472 -70.1326 172.8782 -73.4652 166.7549 49.7657 -134.5609 46.2642 -10.0908 170.7343 109.6169 -69.558 -22.4082 159.5419 97.1475 -80.9024 -146.1151 35.835 2.8997 -177.9551 -179.0134 0.1318 0.2263 180.1182 -177.92 1.9718 -174.9618 5.4039 4.9655 -174.6687 -1.1743 178.6863 178.9121 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.07476099999985 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295346 0.000000 1.615677 4.829264 0.000000 3.287378 2.834266 2.725653 0.000000 7.290341 5.017494 5.820542 5.292570 0.000000 6.519821 6.017976 4.911840 5.125210 2.286926 0.000000 1.617157 6.794246 2.544032 4.454613 8.324180 7.164097 0.000000 1.617183 5.827004 2.524418 4.458107 7.730348 7.112507 2.536415 0.000000 1.500694 4.673075 2.630589 2.835591 7.648373 7.179363 2.634923 2.630078 0.000000 8.827263 3.579904 8.137597 6.005991 5.561905 7.419802 10.279678 9.323855 8.214434 0.000000 7.514387 2.747852 6.894219 4.385129 5.451663 6.730930 8.817669 8.345285 6.765158 2.272159 0.000000 3.026821 2.409473 2.427449 1.431534 4.982374 5.059113 4.494590 3.708308 2.840778 5.836455 4.703639 0.000000 4.512949 1.423708 3.759629 2.422310 4.135526 4.893024 5.997285 4.951219 4.288783 4.477693 3.764789 1.531788 0.000000 2.610754 3.761851 1.423859 2.418520 4.747826 4.330453 3.886904 3.070506 3.206201 6.944352 5.966229 1.536553 2.513663 0.000000 5.342160 2.421435 4.196673 2.923769 2.708228 3.645170 6.635210 5.917324 5.328184 4.335141 3.651080 2.533524 1.536226 2.984805 0.000000 4.996109 3.741231 3.556122 3.245552 2.300753 2.377136 6.073960 5.540929 5.382437 5.767548 5.043352 2.857036 2.526277 2.494447 1.500483 0.000000 3.910718 4.223644 2.387830 3.072382 3.478898 2.841153 4.898175 4.389735 4.579607 6.827013 5.966030 2.535662 2.870279 1.505326 2.511316 1.342158 0.000000 6.250989 4.961394 4.705803 4.532995 1.349387 1.217660 7.147716 6.784028 6.746392 6.281225 5.739659 4.312477 3.872367 3.819897 2.546051 1.465092 2.402880 0.000000 6.579948 1.354486 6.010462 4.090631 4.917611 6.382286 8.094711 6.986804 6.011452 2.362156 2.382549 3.634801 2.299732 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4.731724 3.502618 5.929100 4.706563 0.000000 4.718429 1.480264 3.836082 2.455202 4.235618 4.945476 4.754655 6.215536 4.885949 4.888466 4.164797 1.541125 0.000000 2.748506 3.767216 1.482008 2.497191 4.923930 4.384862 3.502855 3.970038 3.204862 7.337967 6.233408 1.553594 2.544873 0.000000 5.459076 2.484038 4.181547 3.005550 2.757936 3.788708 5.475263 6.714652 5.939537 5.452777 4.835596 2.563531 1.540758 3.016658 0.000000 5.124294 3.803459 3.546063 3.478088 2.395452 2.455599 5.489604 6.107475 5.728864 6.947337 6.263813 2.924124 2.516985 2.528594 1.518639 0.000000 4.011736 4.244701 2.365487 3.268408 3.645358 2.880827 4.682892 4.890170 4.633459 7.685935 6.785241 2.571201 2.858058 1.504952 2.528867 1.362429 0.000000 6.377715 5.073418 4.690267 4.839467 1.406467 1.252989 6.786609 7.134650 7.058048 7.872970 7.385637 4.412832 3.886408 3.868720 2.602218 1.491223 2.442552 0.000000 6.739697 1.398084 6.180756 4.057446 5.485078 6.915863 6.374765 8.346951 6.716370 2.401024 2.445346 3.676375 2.498871 4.991641 3.204939 4.645501 5.305950 5.711108 0.000000 7.478456 2.359337 7.136898 4.670958 6.638285 8.188023 6.810577 9.084305 7.490008 1.398889 1.249774 4.660357 3.766858 6.120807 4.424399 5.908407 6.548162 6.961733 1.500143 0.000000 7.525114 2.472363 6.804981 5.058252 5.276681 6.800985 7.399742 9.114399 7.385787 2.781216 3.672000 4.395445 2.982687 5.456048 3.454495 4.770155 5.553857 5.627632 1.360250 2.523014 0.000000 3.061968 2.600870 2.982484 2.109316 6.121688 6.238417 3.183066 4.744332 2.919515 5.897266 4.685428 1.108731 2.175796 2.189608 3.512878 3.943779 3.476874 5.432547 3.812911 4.671430 4.568708 0.000000 5.105255 2.135080 4.271184 3.412122 4.535404 5.129483 5.416544 6.620932 4.968272 5.057351 4.753164 2.175444 1.109042 2.834175 2.202183 2.900018 3.145278 4.154279 2.720709 4.137190 2.769342 2.463731 0.000000 2.969305 4.201958 2.111315 3.385650 5.513355 4.851204 4.057498 4.197846 2.883552 7.623703 6.726448 2.153290 2.962752 1.112179 3.671287 3.181882 2.152087 4.433546 5.293158 6.497658 5.594219 2.332259 2.835010 0.000000 5.598451 2.599990 4.390556 2.740786 3.003918 4.199409 5.306925 6.784604 6.290523 5.407634 4.482956 2.880210 2.166163 3.508213 1.106829 2.151654 3.090106 3.033142 3.382858 4.298838 3.915844 3.867560 3.092359 4.360737 0.000000 6.507212 2.865504 5.224952 4.028794 2.425307 3.978882 6.543705 7.780868 6.874820 5.153903 4.998772 3.519696 2.195173 3.979524 1.101507 2.165268 3.362848 2.748306 3.092331 4.361035 2.959083 4.347964 2.499634 4.474727 1.769628 0.000000 4.279367 5.340000 2.583697 4.170874 4.007541 2.552156 5.169894 4.803037 4.963370 8.769419 7.869643 3.555322 3.943446 2.219612 3.523681 2.133873 1.096017 2.630090 6.387778 7.642545 6.568419 4.373715 4.131265 2.634166 4.034635 4.257550 0.000000 4.126721 2.126506 3.776434 0.996608 5.615297 6.259814 3.281919 5.535657 4.740983 5.202094 3.396662 2.006189 2.477921 3.327161 3.098752 3.952646 4.014376 5.276700 3.418264 3.807235 4.572820 2.431341 3.485008 4.122673 2.687609 3.968777 4.993643 0.000000 8.270724 6.123171 6.601914 6.339122 0.995095 2.391599 8.511396 9.024503 8.967615 8.223238 8.065823 6.061197 5.223168 5.763290 3.752338 3.255698 4.392916 1.968531 6.415689 7.542810 6.128727 7.081815 5.475731 6.324499 3.945868 3.372780 4.563076 6.566114 0.000000 7.305108 2.813523 6.433693 5.104137 4.687284 6.045942 7.411869 8.835022 7.141142 3.873400 4.597956 4.213649 2.744373 5.002130 3.087124 4.170943 4.947549 4.943983 2.161684 3.531012 1.093366 4.473729 2.247659 5.037955 3.814500 2.500600 5.887391 4.820775 5.512624 0.000000 8.573565 3.427854 7.892853 6.068020 6.008028 7.685259 8.397017 10.180329 8.380571 2.411982 3.980111 5.464819 4.070347 6.544415 4.456222 5.774996 6.616334 6.513828 2.114700 2.734896 1.090781 5.578899 3.824556 6.651209 4.843073 3.833857 7.614881 5.503513 6.784282 1.872040 0.000000 2.264791 4.135310 2.617053 1.676355 6.855774 6.744501 1.027448 3.455464 3.303866 7.326041 5.416189 2.590001 3.954282 3.110214 4.606771 4.783368 4.178793 6.100057 5.504963 5.937792 6.562439 2.701520 4.741477 3.843708 4.352959 5.663082 4.822667 2.288362 7.731947 6.619517 7.554866 0.000000 2.306520 7.629407 3.517532 5.291271 9.285747 8.192005 2.991780 0.990066 3.141710 10.974645 9.207371 5.465439 6.986049 4.851022 7.575910 7.050502 5.851488 8.107765 8.993527 9.630744 9.822205 5.343808 7.391956 5.023259 7.605783 8.649204 5.791035 6.116075 9.989286 9.601198 10.869231 3.908189 0.000000 9.339721 4.315995 9.086732 6.569091 8.186695 9.940739 8.577670 10.953214 9.270266 0.994537 2.404375 6.610159 5.691059 8.075118 6.252686 7.760432 8.478656 8.695662 3.262060 1.962838 3.770581 6.537234 5.943038 8.404384 6.086172 6.009809 9.569327 5.654969 9.013624 4.863711 3.375348 7.735345 11.443991 0.000000 0.3011225 0.1794309 0.1219358 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10340 LenP2D= 32384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.34D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1480.13197413383 -1479.91894290554 0.213031228290 -1480.52483164508 -0.605888739538 -1480.59488701938 -0.070055374305 -1480.81955486975 -0.224667850364 -1480.83306939422 -0.013514524471 -1480.83679612454 -0.003726730323 -1480.83739867530 -0.000602550762 -1480.83746531764 -0.000066642333 -1480.83747214159 -0.000006823951 -1480.83751141163 -0.000039270043 -1480.83751129387 0.000000117762 -1480.83751185006 -0.000000556188 -1480.83751199290 -0.000000142843 -1480.83751202922 -0.000000036319 -1480.83751203089 -0.000000001672 -1480.83751203120 -0.000000000309 -1480.83751203121 -0.000000000014 -1480.83751203121 0.000000000004 -1480.83751203 19 1.477019741924e+03 -7.479777694374e+03 2.526482312447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36399175e-01 6.84134479e-01 2.30371727e+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 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007858776 -0.007398512 -0.013033819 0.019017431 0.022146139 -0.023885692 0.013875507 -0.046923367 -0.012096635 0.008336778 -0.018425105 -0.012573283 -0.038032043 -0.004084181 0.010873303 0.023027095 -0.048155228 -0.017329319 0.042754051 -0.023795452 -0.023452786 0.010318604 0.000014573 0.063843392 -0.031330685 0.080057802 -0.029941967 -0.026355629 -0.002674062 0.022727302 0.007055425 0.000536193 -0.047212133 -0.019175783 0.005390947 0.001906385 0.028986698 -0.030471352 0.005813653 -0.027360902 -0.004074461 0.008205323 0.000127287 0.001177372 0.003140616 -0.004751837 0.010820054 0.003979776 0.016234461 0.008661024 -0.003241953 0.007545777 0.035284984 0.006305553 -0.030724360 0.005976467 0.012215198 0.018171305 0.003716214 0.016386098 -0.011418812 0.002722741 0.021975591 0.005354015 0.007141588 0.008678733 -0.001694709 -0.001766039 0.008969809 0.000140337 0.005263631 0.010499866 -0.000114308 0.003859044 -0.006039835 -0.003661821 -0.004493685 0.001353392 0.004109023 -0.004305128 -0.002265461 -0.008799530 0.012334128 -0.007453737 -0.004345412 -0.011059089 -0.001799092 0.006351153 0.000081112 0.004087932 -0.005423298 -0.000668467 -0.002103922 0.000385562 0.001018308 -0.004482519 -0.000753128 0.002266341 0.004633839 -0.005707026 -0.000174533 -0.008683608 0.080057802 0.019019666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.91751724130 -1480.91755212088 -0.000034879584 -1480.91754817474 0.000003946144 -1480.91755318327 -0.000005008528 -1480.91755325429 -0.000000071022 -1480.91755330539 -0.000000051102 -1480.91755331290 -0.000000007513 -1480.91755331308 -0.000000000173 -1480.91755331312 -0.000000000040 -1480.91755331309 0.000000000030 -1480.91755331 10 1.474908759416e+03 -7.352820144151e+03 2.463646798542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.529030 -18.836971 -18.835700 -18.828430 -18.813700 -18.807950 -18.805055 -18.793256 -18.781301 -18.781036 -18.755074 -10.067590 -10.055212 -10.013645 -10.009649 -10.004007 -10.000380 -9.959466 -9.947908 -9.938452 -9.935939 -6.497611 -4.714207 -4.714056 -4.713065 -1.045197 -1.032320 -1.016984 -0.999688 -0.975807 -0.962232 -0.951883 -0.950433 -0.931337 -0.885853 -0.806877 -0.758573 -0.726346 -0.713511 -0.642069 -0.637755 -0.621507 -0.603080 -0.568766 -0.547385 -0.521860 -0.512870 -0.501180 -0.494425 -0.481246 -0.474486 -0.466756 -0.453329 -0.439215 -0.436083 -0.430097 -0.425841 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431.349689 1.474908759416D+03 PT13997.700S 2017-04-15T03:47:47.000+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 P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 1.382425 -0.239959 -0.505476 -0.412619 -0.412018 -0.205968 -0.662698 -0.679751 -0.583673 -0.406169 -0.210340 -0.202322 -0.172575 -0.029440 -0.496529 0.303983 -0.399029 0.054300 0.333423 0.116644 -0.609118 0.288859 0.205930 0.255334 0.276715 0.264257 0.280598 0.370644 0.386029 0.230473 0.270540 0.411640 0.404173 0.391715 0.00000 -18.80795 -18.80506 -18.79326 -18.78130 -18.78104 -18.75507 -10.06759 -10.05521 -10.01365 -10.00965 -10.00401 -10.00038 -9.95947 -9.94791 -9.93845 -9.93594 -6.49761 -4.71421 -4.71406 -4.71307 -1.04520 -1.03232 -1.01698 -0.99969 -0.97581 -0.96223 -0.95188 -0.95043 -0.93134 -0.88585 -0.80688 -0.75857 -0.72635 -0.71351 -0.64207 -0.63775 -0.62151 -0.60308 -0.56877 -0.54739 -0.52186 -0.51287 -0.50118 -0.49442 -0.48125 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.52903 -18.83697 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74226 1.22732 0.95371 1.02762 1.05851 0.19594 1.82892 1.82832 1.83123 0.16576 0.16582 0.16466 0.54501 0.53844 0.57849 0.29511 0.27631 0.21179 1.13229 0.85940 0.93821 0.91458 1.01757 1.19333 1.22997 0.22877 0.38189 0.40817 1.13249 0.85926 0.94418 0.96643 1.02723 1.08422 1.27348 0.32694 0.41887 0.47152 1.13228 0.85956 0.93240 0.94225 1.15645 1.29876 0.99717 0.40741 0.51599 0.27807 1.13236 0.85938 0.95299 0.89381 1.10626 1.09186 1.24626 0.34616 0.30916 0.49653 1.13255 0.85914 0.97792 0.85508 1.16665 1.16713 1.03778 0.36057 0.30609 0.36580 1.13237 0.85945 0.93796 0.95638 1.12661 1.24515 1.06517 0.40634 0.53809 0.41363 1.13237 0.85948 0.94141 0.95253 0.99518 1.13081 1.31164 0.31604 0.46054 0.55304 1.13274 0.85902 0.96766 1.00620 1.17591 1.10419 1.02724 0.49453 0.44253 0.39100 1.13235 0.85939 0.95373 0.88727 1.05879 1.18680 1.20229 0.28979 0.42154 0.43284 1.13256 0.85911 0.98014 0.85740 1.21930 1.09321 1.05376 0.39750 0.36050 0.26793 1.17443 0.81396 0.73508 0.63397 0.89041 0.95689 0.70319 0.06077 0.21395 -0.03882 1.17445 0.81392 0.74086 0.60709 0.82812 0.81224 0.90213 0.03726 0.02597 0.21147 1.17441 0.81400 0.74029 0.59327 0.73156 0.90883 0.92177 0.00692 0.04177 0.12133 1.17419 0.81413 0.72114 0.66723 0.92002 0.84775 0.93392 0.17484 0.05094 0.19717 1.17438 0.81397 0.75446 0.41367 0.91503 0.87456 0.80155 -0.11580 -0.10461 0.18995 1.17443 0.81390 0.75425 0.61028 0.93151 0.91133 0.73919 0.09587 0.11374 0.18540 1.17464 0.81386 0.80554 0.25859 0.77768 0.92723 0.73708 0.11281 0.15348 0.16713 1.17446 0.81411 0.78088 0.26313 0.76185 0.86936 0.90293 -0.06177 0.07616 0.04327 1.17462 0.81393 0.80725 0.24349 0.79141 0.80748 0.84682 0.08774 0.16610 0.14957 1.17435 0.81432 0.75095 0.59781 0.94694 0.84152 0.85111 0.23475 0.22352 0.17235 0.51099 0.19782 0.51252 0.24351 0.50654 0.23095 0.50372 0.23260 0.50900 0.22014 0.50413 0.20589 0.46337 0.12952 0.47118 0.13858 0.51070 0.25153 0.50324 0.22797 0.43188 0.13520 0.46759 0.12886 0.47012 0.13482 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 P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 1.364771 -0.304190 -0.504612 -0.520342 -0.434774 -0.228708 -0.681139 -0.653036 -0.601028 -0.424793 -0.221399 -0.143834 -0.153520 -0.054149 -0.501320 0.282825 -0.329898 0.071970 0.375621 0.111577 -0.607627 0.291197 0.243966 0.262511 0.263677 0.270856 0.289974 0.407102 0.390237 0.237768 0.268784 0.432924 0.403546 0.395063 0.00000 -2.64815036e+00 -2.11709780e-01 2.45635801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7309 -0.5381 0.6243 6.7812 -118.9302 -136.6342 -132.8663 2.6546 -4.5152 -0.9126 10.5467 -7.1573 -3.3894 2.6546 -4.5152 -0.9126 -148.3722 -77.8893 -63.1700 -138.9466 56.4799 -62.6154 -69.7989 -37.7184 -55.9824 0.4924 -5119.0452 -3416.7748 -716.0436 108.1155 -208.0274 174.1497 350.1786 -266.6265 271.0502 -1379.9161 -1212.0668 -782.0492 -95.2947 -85.3306 -36.4110 0 -1480.9175533 5.239E-9 7.419E-5 7.8412291,-5.3212933,-2.5199358,1.9736176,-3.3569364,-0.6784945 C01 [X(C10H13O10P1)] -2.6481504 -0.2117098 0.2456358 @ -0.000020208 -0.000189807 0.000176317 -0.000121171 0.000047125 -0.000009414 -0.000059151 0.000067662 0.000118449 0.000146498 0.000130524 -0.000137721 0.000018113 0.000002911 0.000008344 -0.000002091 0.000029209 -0.000042182 0.000160511 0.000236748 -0.000187065 0.000081493 -0.000026690 -0.000046956 0.000001474 -0.000006520 0.000036415 0.000051514 0.000010120 0.000001829 0.000016274 0.000021235 0.000013299 -0.000005837 -0.000015966 0.000138051 0.000088436 -0.000067137 0.000052811 0.000006705 0.000002505 -0.000011182 0.000029672 0.000016527 -0.000019615 0.000000058 -0.000011226 -0.000016983 0.000062264 0.000024953 0.000003390 -0.000034154 -0.000042182 0.000034792 0.000077765 0.000045933 -0.000019742 -0.000076362 -0.000052891 -0.000009074 -0.000032014 0.000007151 -0.000003978 -0.000003503 -0.000025793 0.000004038 -0.000001960 0.000017521 -0.000022269 0.000016968 0.000017471 -0.000008180 -0.000020850 0.000001256 0.000004338 -0.000010682 -0.000012858 0.000003504 -0.000022607 -0.000028607 -0.000011791 0.000012418 0.000008021 -0.000026000 -0.000001352 0.000006743 -0.000002597 0.000010502 -0.000014985 0.000003892 0.000005444 -0.000004230 0.000011808 -0.000369605 -0.000229695 -0.000049037 -0.000001383 0.000037926 0.000001063 -0.000003179 -0.000002955 0.000011447 311.07476099999985 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000000082 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H13O10P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.07476099999985 0 1 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27466.inp" -scrdir="/scratch/" chk=000000082-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 000000082 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 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000103 0.112382 0.029555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.121936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.3470742418 244 568 244 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.07476099999985 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393696 0.000000 1.745085 4.848621 0.000000 3.280090 2.674823 2.791290 0.000000 7.463862 5.137131 5.845604 5.411449 0.000000 6.708340 6.220217 4.968670 5.692549 2.324503 0.000000 1.699844 5.013829 2.683266 2.648827 7.660452 7.306456 0.000000 1.706746 6.977209 2.588878 4.639184 8.333472 7.204783 2.701278 0.000000 1.588629 5.513691 2.814408 4.057429 8.122071 7.434407 2.803714 2.819016 0.000000 8.798228 3.601997 8.439475 6.049670 7.386259 9.111052 8.181822 10.428005 8.700094 0.000000 7.196777 2.695553 7.028445 4.363476 7.148948 8.586861 6.275707 8.742970 7.337227 2.327721 0.000000 3.195660 2.355209 2.534033 1.482570 5.107696 5.251533 3.277925 4.731724 3.502617 5.929100 4.706564 0.000000 4.718429 1.480264 3.836082 2.455202 4.235618 4.945476 4.754655 6.215536 4.885949 4.888466 4.164798 1.541125 0.000000 2.748506 3.767216 1.482008 2.497190 4.923930 4.384862 3.502855 3.970038 3.204861 7.337967 6.233408 1.553594 2.544873 0.000000 5.459076 2.484039 4.181548 3.005550 2.757935 3.788708 5.475263 6.714652 5.939537 5.452777 4.835596 2.563532 1.540758 3.016658 0.000000 5.124294 3.803459 3.546064 3.478088 2.395452 2.455599 5.489604 6.107475 5.728863 6.947337 6.263813 2.924124 2.516984 2.528594 1.518639 0.000000 4.011735 4.244701 2.365487 3.268407 3.645358 2.880826 4.682892 4.890169 4.633459 7.685935 6.785241 2.571201 2.858059 1.504952 2.528867 1.362430 0.000000 6.377715 5.073418 4.690268 4.839467 1.406467 1.252989 6.786609 7.134650 7.058048 7.872970 7.385637 4.412833 3.886408 3.868721 2.602218 1.491223 2.442553 0.000000 6.739696 1.398083 6.180756 4.057447 5.485078 6.915863 6.374765 8.346951 6.716369 2.401024 2.445346 3.676375 2.498871 4.991641 3.204940 4.645500 5.305950 5.711108 0.000000 7.478455 2.359336 7.136898 4.670958 6.638284 8.188023 6.810576 9.084305 7.490007 1.398890 1.249774 4.660356 3.766858 6.120806 4.424399 5.908406 6.548162 6.961732 1.500143 0.000000 7.525114 2.472363 6.804982 5.058252 5.276680 6.800984 7.399741 9.114399 7.385786 2.781215 3.672000 4.395445 2.982687 5.456048 3.454494 4.770154 5.553856 5.627632 1.360250 2.523014 0.000000 3.061968 2.600870 2.982484 2.109316 6.121688 6.238417 3.183066 4.744333 2.919515 5.897265 4.685428 1.108731 2.175796 2.189608 3.512879 3.943779 3.476874 5.432547 3.812910 4.671429 4.568708 0.000000 5.105254 2.135080 4.271185 3.412122 4.535404 5.129484 5.416544 6.620932 4.968272 5.057351 4.753164 2.175444 1.109042 2.834175 2.202184 2.900018 3.145279 4.154280 2.720708 4.137190 2.769341 2.463731 0.000000 2.969305 4.201959 2.111315 3.385649 5.513355 4.851204 4.057498 4.197846 2.883551 7.623704 6.726449 2.153291 2.962753 1.112179 3.671288 3.181882 2.152087 4.433546 5.293159 6.497658 5.594220 2.332260 2.835011 0.000000 5.598451 2.599991 4.390557 2.740786 3.003918 4.199409 5.306924 6.784604 6.290523 5.407635 4.482957 2.880210 2.166163 3.508213 1.106828 2.151654 3.090106 3.033142 3.382858 4.298838 3.915844 3.867560 3.092359 4.360737 0.000000 6.507211 2.865504 5.224952 4.028794 2.425307 3.978881 6.543705 7.780867 6.874820 5.153903 4.998772 3.519695 2.195173 3.979524 1.101507 2.165267 3.362847 2.748306 3.092332 4.361035 2.959083 4.347964 2.499634 4.474727 1.769628 0.000000 4.279367 5.340001 2.583698 4.170874 4.007542 2.552156 5.169894 4.803036 4.963370 8.769420 7.869643 3.555322 3.943446 2.219613 3.523681 2.133874 1.096017 2.630090 6.387778 7.642544 6.568419 4.373715 4.131265 2.634165 4.034635 4.257550 0.000000 4.126721 2.126506 3.776434 0.996608 5.615297 6.259814 3.281918 5.535657 4.740982 5.202095 3.396663 2.006189 2.477921 3.327161 3.098752 3.952645 4.014375 5.276700 3.418264 3.807235 4.572820 2.431341 3.485008 4.122673 2.687609 3.968777 4.993643 0.000000 8.270724 6.123171 6.601915 6.339122 0.995095 2.391600 8.511396 9.024504 8.967615 8.223238 8.065824 6.061197 5.223169 5.763290 3.752338 3.255699 4.392917 1.968531 6.415690 7.542810 6.128727 7.081815 5.475732 6.324500 3.945868 3.372780 4.563077 6.566114 0.000000 7.305108 2.813524 6.433694 5.104137 4.687284 6.045942 7.411869 8.835021 7.141141 3.873399 4.597957 4.213649 2.744373 5.002130 3.087124 4.170943 4.947550 4.943984 2.161684 3.531012 1.093366 4.473728 2.247659 5.037955 3.814501 2.500601 5.887391 4.820776 5.512624 0.000000 8.573565 3.427854 7.892853 6.068021 6.008028 7.685260 8.397017 10.180329 8.380571 2.411981 3.980111 5.464820 4.070348 6.544415 4.456222 5.774996 6.616334 6.513828 2.114701 2.734895 1.090782 5.578899 3.824556 6.651210 4.843073 3.833858 7.614882 5.503514 6.784283 1.872041 0.000000 2.264791 4.135310 2.617053 1.676354 6.855774 6.744500 1.027448 3.455464 3.303866 7.326041 5.416189 2.590001 3.954282 3.110214 4.606771 4.783368 4.178793 6.100057 5.504963 5.937791 6.562439 2.701520 4.741477 3.843708 4.352959 5.663082 4.822667 2.288362 7.731948 6.619517 7.554866 0.000000 2.306521 7.629408 3.517532 5.291271 9.285747 8.192005 2.991780 0.990066 3.141710 10.974646 9.207372 5.465439 6.986050 4.851022 7.575911 7.050502 5.851488 8.107765 8.993527 9.630744 9.822205 5.343808 7.391956 5.023259 7.605783 8.649204 5.791035 6.116075 9.989287 9.601198 10.869231 3.908189 0.000000 9.339721 4.315994 9.086733 6.569092 8.186695 9.940739 8.577670 10.953214 9.270265 0.994536 2.404375 6.610159 5.691058 8.075117 6.252686 7.760431 8.478656 8.695662 3.262060 1.962838 3.770581 6.537234 5.943038 8.404384 6.086172 6.009809 9.569327 5.654970 9.013624 4.863711 3.375347 7.735345 11.443991 0.000000 C10H13O10P 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 0 311.07476099999985 AuxInfo=1/0/N:21,15,17,19,16,13,14,12,20,18,4,10,11,5,6,7,8,9,2,3,1/E:(16,17)/CRV:1.3,3.3,4.3,5.3,9.3,10.3,13.1,15.1,18.1,21.4/rA:34P4OOOOO1OOO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s1;;;s4;s2s12;s3s12;s13;s15;s14s16;s5s6s16;s2;s10s11s19;s19;s12;s13;s14;s15;s15;s17;s4;s5;s21;s21;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3011225 0.1794309 0.1219358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10340 LenP2D= 32384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.34D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1480.21422147399 -1479.83585611610 0.378365357884 -1480.44417473412 -0.608318618017 -1480.69308215771 -0.248907423591 -1480.89674264931 -0.203660491601 -1480.90819604253 -0.011453393213 -1480.91674782239 -0.008551779864 -1480.91737462799 -0.000626805599 -1480.91760088612 -0.000226258128 -1480.91761730060 -0.000016414483 -1480.91767579533 -0.000058494727 -1480.91767353078 0.000002264542 -1480.91767687903 -0.000003348243 -1480.91767707305 -0.000000194021 -1480.91767719567 -0.000000122625 -1480.91767720676 -0.000000011091 -1480.91767720717 -0.000000000404 -1480.91767720725 -0.000000000077 -1480.91767720730 -0.000000000059 -1480.91767721 19 1.474908080866e+03 -7.352819018539e+03 2.463646186224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.84D+02 5.01D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.68D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.68D-01 8.45D-02. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.21D-04 1.66D-03. 92 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.00D-07 2.77D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 9.59D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.87D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.211 13.915 176.722 2.770 9.207 120.469 338.786 33.427 305.368 18.267 31.932 263.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3544.800S 2017-04-15T04:02:48.000+02:00 -76.52903 -18.83698 -18.83570 -18.82843 -18.81369 -18.80795 -18.80505 -18.79326 -18.78132 -18.78104 -18.75508 -10.06759 -10.05522 -10.01365 -10.00966 -10.00401 -10.00039 -9.95950 -9.94794 -9.93848 -9.93595 -6.49761 -4.71421 -4.71405 -4.71306 -1.04520 -1.03232 -1.01699 -0.99969 -0.97580 -0.96223 -0.95189 -0.95043 -0.93134 -0.88586 -0.80689 -0.75858 -0.72635 -0.71352 -0.64207 -0.63776 -0.62151 -0.60308 -0.56877 -0.54739 -0.52187 -0.51287 -0.50118 -0.49444 -0.48125 -0.47449 -0.46676 -0.45334 -0.43922 -0.43608 -0.43010 -0.42584 -0.41780 -0.41587 -0.40148 -0.39725 -0.38750 -0.37782 -0.37394 -0.36691 -0.36304 -0.35554 -0.34144 -0.33960 -0.33438 -0.32963 -0.30703 -0.29999 -0.29638 -0.29565 -0.28302 -0.27614 -0.27438 -0.26009 -0.25725 -0.25308 -0.25076 -0.24206 -0.24139 -0.11484 -0.11243 -0.06126 -0.01029 -0.00645 0.00247 0.00785 0.01649 0.01941 0.02546 0.04085 0.05191 0.06182 0.07264 0.07989 0.09203 0.09721 0.10195 0.10775 0.11574 0.12556 0.13055 0.13396 0.14274 0.15262 0.16315 0.17086 0.17623 0.18030 0.19219 0.20107 0.20440 0.21011 0.22635 0.23732 0.24225 0.25398 0.26502 0.27797 0.28420 0.29075 0.30474 0.31837 0.32203 0.33305 0.34104 0.34718 0.35318 0.35545 0.36236 0.37124 0.37986 0.38287 0.39608 0.40984 0.41703 0.41935 0.43043 0.43507 0.44769 0.45109 0.45991 0.47078 0.47805 0.50023 0.51894 0.52519 0.53264 0.55285 0.56700 0.57197 0.58363 0.59983 0.60409 0.60960 0.61421 0.63655 0.63701 0.65325 0.65415 0.67697 0.68425 0.71105 0.72465 0.73229 0.74364 0.75085 0.75891 0.76565 0.77628 0.78756 0.80432 0.80602 0.80825 0.82239 0.83224 0.83583 0.85827 0.87840 0.88873 0.90156 0.90991 0.92235 0.93767 0.95349 0.96082 0.97736 0.99682 0.99974 1.00713 1.03382 1.03736 1.04944 1.08014 1.10048 1.13355 1.16745 1.17910 1.19534 1.21537 1.24140 1.28398 1.32662 1.37549 1.42059 1.44439 1.49055 1.55296 1.57121 1.57558 1.67844 1.69972 1.71830 1.79113 1.79698 4.60728 4.64812 4.67084 6.15542 22.25334 22.32617 22.46660 22.50215 22.52499 22.56859 22.60304 22.62356 22.64919 22.70208 41.40623 41.42869 41.43608 41.44703 41.45594 41.49336 41.51066 41.52169 41.53483 41.56298 166.49351 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 P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H 1.364476 -0.304170 -0.504538 -0.520271 -0.434782 -0.228711 -0.681070 -0.653009 -0.600927 -0.424795 -0.221384 -0.144045 -0.153096 -0.054196 -0.501568 0.282438 -0.329749 0.072090 0.375512 0.111552 -0.607503 0.291146 0.243896 0.262591 0.263818 0.270927 0.289944 0.407101 0.390234 0.237762 0.268767 0.432935 0.403554 0.395068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O O O C C C C C C C C C C 1.364476 -0.304170 -0.504538 -0.113170 -0.044548 -0.228711 -0.248135 -0.249455 -0.600927 -0.029726 -0.221384 0.147102 0.090800 0.208395 0.033177 0.282438 -0.039805 0.072090 0.375512 0.111552 -0.100973 0.00000 2.58854394e+00 5.17192946e-01 3.88526589e-01 2.04210520e+02 1.39147901e+01 1.76722045e+02 2.77048034e+00 9.20702096e+00 1.20469336e+02 -138.5785 0.0006 0.0008 0.0013 4.7328 7.9077 9.2910 27.9648 35.6934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -138.5781 27.8350 35.6621 40.1503 45.2429 51.8882 65.3514 68.5594 87.1906 119.4046 142.8457 149.8502 172.4133 186.9069 214.6141 241.7396 262.4627 267.3885 304.4949 324.0058 341.4873 356.3972 363.6930 368.3289 382.5668 396.9660 420.9291 457.6439 492.0392 515.2037 522.1812 563.5051 583.1435 586.1382 606.7125 608.5704 640.6136 662.1356 684.1910 687.0901 717.3648 739.7551 756.0428 773.7925 785.0639 797.3921 828.7377 839.4101 894.9621 905.8231 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