Gaussian 09 GINC-KIMIK2152 CBGUSER 000001058 EM64L-G09RevD.01 17-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 173.943322 -1 1 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25190.inp" -scrdir="/scratch/" chk=000001058.chk nprocshared=12 mem=21GB #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 000001058 1 2 3 4 5 6 7 8 9 10 11 12 31 31 16 16 16 16 16 16 16 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 2 5 6 9 3 4 5 7 3 6 8 9 11 12 10 1.7906 1.6246 1.8069 1.5906 1.7756 1.7216 1.5775 1.6996 0.9891 1.0185 1.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 6 6 8 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 9 4 5 7 5 7 7 6 8 9 8 9 9 2 11 12 10 104.5193 95.7589 111.7636 104.0667 126.9137 109.209 101.0094 114.6884 102.2173 113.825 107.997 115.5341 117.6136 112.0577 111.834 109.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 4 7 6 8 9 3 8 9 3 6 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 3 3 3 6 6 6 9 9 9 2 2 2 11 11 11 1 1 1 12 12 12 10 10 10 40.5104 -65.658 -179.0067 -103.3234 150.1155 12.1293 60.9874 -176.1686 -50.3697 -22.3222 -145.762 84.5286 31.0313 -74.9776 156.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 100 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2160 LenP2D= 7090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.85D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.00988 0.01966 0.02693 0.09144 0.11558 0.14136 0.14615 0.14880 0.15372 0.15955 0.17413 0.19669 0.20338 0.22707 0.23219 0.24388 0.26263 0.27247 0.29247 0.32449 0.34799 0.41753 0.45353 0.47971 0.49753 0.53069 0.55765 0.58966 1.25177 RFO step: Lambda=-1.13802516D-06. 1 2 3 0.00284860 0.00000840 0.00000000 0.00000822 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.39012 3.05887 3.43262 3.00659 3.34740 3.24806 2.98193 3.21887 1.86950 1.93257 1.98224 1.82955 1.66157 1.95019 1.82974 2.21665 1.89320 1.76132 2.01371 1.79021 1.98291 1.88054 2.00909 2.07145 1.94077 1.94051 1.92101 0.74954 -1.11555 -3.07485 -1.81211 2.60614 0.19488 1.08738 -3.05103 -0.85284 -0.43977 -2.60576 1.42993 0.47968 -1.36980 2.68087 -0.00015 0.00032 -0.00006 0.00000 -0.00024 0.00006 -0.00008 -0.00001 0.00006 -0.00030 -0.00015 -0.00016 -0.00003 -0.00002 0.00006 0.00006 0.00008 0.00005 -0.00014 0.00007 0.00006 -0.00010 0.00005 -0.00011 -0.00001 -0.00013 0.00008 0.00008 0.00005 -0.00001 -0.00009 0.00008 -0.00011 -0.00006 -0.00002 0.00002 -0.00011 -0.00001 -0.00005 0.00010 0.00006 0.00001 0.00001 0.00013 -0.00005 -0.00001 -0.00013 0.00006 -0.00003 -0.00013 0.00002 -0.00013 -0.00007 0.00012 0.00011 -0.00007 -0.00011 -0.00006 0.00005 0.00007 -0.00012 -0.00022 0.00014 0.00012 0.00000 -0.00011 -0.00003 -0.00008 -0.00045 0.00028 0.00034 0.00025 -0.00057 -0.00071 -0.00059 -0.00037 -0.00022 -0.00045 -0.00009 -0.00006 -0.00027 0.00015 0.00013 -0.00016 -0.00045 0.00064 0.00009 0.00001 -0.00105 0.00011 -0.00017 0.00017 0.00015 -0.00061 -0.00080 -0.00118 0.00009 -0.00027 0.00064 0.00046 0.00024 0.00073 -0.00090 0.00023 0.00029 -0.00033 0.00005 0.00015 -0.00039 -0.00099 0.00096 0.00310 0.00261 0.00238 -0.00801 -0.00691 -0.00821 -0.00050 -0.00012 -0.00044 -0.00504 -0.00459 -0.00461 0.00242 0.00164 0.00149 -0.00044 0.00077 0.00004 0.00000 -0.00118 0.00016 -0.00020 0.00004 0.00018 -0.00074 -0.00087 -0.00106 0.00020 -0.00035 0.00053 0.00040 0.00029 0.00080 -0.00102 0.00001 0.00044 -0.00022 0.00005 0.00004 -0.00042 -0.00107 0.00051 0.00338 0.00295 0.00263 -0.00857 -0.00762 -0.00879 -0.00087 -0.00034 -0.00089 -0.00513 -0.00465 -0.00487 0.00258 0.00177 0.00132 3.38968 3.05964 3.43266 3.00659 3.34622 3.24822 2.98173 3.21891 1.86967 1.93183 1.98138 1.82850 1.66177 1.94984 1.83027 2.21706 1.89350 1.76212 2.01269 1.79022 1.98335 1.88032 2.00914 2.07149 1.94036 1.93944 1.92152 0.75292 -1.11260 -3.07223 -1.82069 2.59853 0.18609 1.08650 -3.05137 -0.85373 -0.44490 -2.61041 1.42505 0.48226 -1.36803 2.68220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000109 0.007574 0.002850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212985e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 2 5 6 9 3 4 5 7 3 6 8 9 11 12 10 1.794 1.6187 1.8165 1.591 1.7714 1.7188 1.578 1.7034 0.9893 1.0227 1.049 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 3 3 4 4 5 3 3 3 6 6 8 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 9 4 5 7 5 7 7 6 8 9 8 9 9 2 11 12 10 104.8258 95.201 111.7376 104.8361 127.0048 108.4726 100.9162 115.3773 102.5717 113.6126 107.7472 115.1122 118.6853 111.1982 111.183 110.066 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 4 5 7 3 4 7 6 8 9 3 8 9 3 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 5 5 5 3 3 3 6 6 6 9 9 2 2 2 11 11 11 1 1 1 12 12 12 10 10 42.9455 -63.9161 -176.1761 -103.8263 149.321 11.166 62.302 -174.8111 -48.8639 -25.1972 -149.2992 81.9287 27.4836 -78.484 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 173.943322 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.050667 0.000000 1.790607 1.775636 0.000000 1.624602 3.211278 2.702632 0.000000 1.806929 3.344770 2.668441 2.707637 0.000000 3.373870 1.721633 2.698979 3.651809 2.686917 0.000000 1.590566 4.423448 2.801460 2.876323 2.772381 4.782629 0.000000 4.445989 1.577499 2.825119 4.695410 4.759082 2.765257 5.626144 0.000000 3.272212 1.699593 2.705324 2.556094 3.911426 2.767808 4.744954 2.772813 0.000000 2.597753 2.282862 2.635005 1.548840 3.424639 3.084526 4.048756 3.618125 1.057824 0.000000 2.363416 4.111865 3.213649 3.528527 0.989121 3.395405 2.775470 5.401167 4.844971 4.366606 0.000000 2.793227 2.303378 2.614243 3.267683 1.727894 1.018464 4.120246 3.567443 3.179416 3.157822 2.424838 0.000000 2.1559018 0.8214123 0.7892536 -18.64160 -18.62465 -18.62294 -18.61941 -6.35835 -6.35262 -4.57517 -4.57444 -4.57415 -4.56916 -4.56910 -4.56814 -0.85905 -0.82631 -0.79543 -0.77953 -0.76087 -0.75035 -0.73806 -0.45044 -0.42120 -0.36520 -0.34945 -0.28917 -0.27044 -0.24981 -0.23843 -0.22502 -0.21582 -0.17952 -0.16057 -0.15403 -0.14963 -0.13628 -0.13421 -0.12970 -0.12146 -0.11261 -0.11062 -0.10558 0.05246 0.09973 0.11858 0.15316 0.16962 0.19200 0.19289 0.21270 0.24896 0.29343 0.33343 0.46450 0.50124 0.51898 0.53373 0.54684 0.56911 0.59023 0.63010 0.64213 0.65582 0.70266 0.72987 0.75350 0.76255 0.77934 0.79458 0.80451 0.82324 0.85456 0.87677 0.90376 0.90794 0.92990 0.94251 0.98255 1.01327 1.03675 1.06670 1.09272 1.10571 1.12850 1.19775 1.43812 1.45289 1.57095 1.64631 1.70349 1.78958 1.92136 4.68773 4.69848 4.71379 4.74113 4.80129 4.87209 6.19565 6.27347 41.50243 41.51824 41.56941 41.60392 41.63331 41.65621 41.70630 166.51981 166.62264 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.39025 -76.38377 -18.67770 -18.66433 -18.65047 -18.64160 -18.62465 -18.62294 -18.61941 -6.35835 -6.35262 -4.57517 -4.57444 -4.57415 -4.56916 -4.56910 -4.56814 -0.85905 -0.82631 -0.79543 -0.77953 -0.76087 -0.75035 -0.73806 -0.45044 -0.42120 -0.36520 -0.34945 -0.28917 -0.27044 -0.24981 -0.23843 -0.22502 -0.21582 -0.17952 -0.16057 -0.15403 -0.14963 -0.13628 -0.13421 -0.12970 -0.12146 -0.11261 -0.11062 -0.10558 0.05246 0.09973 0.11858 0.15316 0.16962 0.19200 0.19289 0.21270 0.24896 0.29343 0.33343 0.46450 0.50124 0.51898 0.53373 0.54684 0.56911 0.59023 0.63010 0.64213 0.65582 0.70266 0.72987 0.75350 0.76255 0.77934 0.79458 0.80451 0.82324 0.85456 0.87677 0.90376 0.90794 0.92990 0.94251 0.98255 1.01327 1.03675 1.06670 1.09272 1.10571 1.12850 1.19775 1.43812 1.45289 1.57095 1.64631 1.70349 1.78958 1.92136 4.68773 4.69848 4.71379 4.74113 4.80129 4.87209 6.19565 6.27347 41.50243 41.51824 41.56941 41.60392 41.63331 41.65621 41.70630 166.51981 166.62264 -0.00004 0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.11321 0.00000 0.00000 0.00000 0.00001 0.00049 -0.00001 0.01047 0.00853 -0.00721 -0.00565 -0.00697 0.00423 0.00086 -0.01292 0.01472 -0.00437 0.00200 0.01194 0.00746 -0.00107 -0.00283 0.00081 0.00055 0.00008 -0.00065 0.00126 0.00052 0.00205 -0.00076 -0.00078 0.00024 -0.00021 0.00046 0.00013 0.01609 -0.01405 -0.00335 -0.00702 -0.00321 -0.00781 -0.00151 -0.00300 0.00104 -0.00412 -0.00565 -0.01572 0.01386 -0.00280 -0.00007 -0.00357 -0.00139 0.00066 0.00138 -0.00015 -0.00824 0.00018 -0.00386 -0.00110 0.00302 0.00189 0.00153 -0.00072 -0.00007 0.00129 -0.00856 -0.00153 0.00271 -0.00001 0.00318 0.00293 -0.00168 0.00187 0.00209 -0.00161 0.00025 0.00117 0.00161 -0.00067 0.00048 -0.00022 0.00158 -0.00392 0.00029 0.00357 0.00057 -0.00099 -0.00149 0.00093 -0.00096 -0.00197 0.06975 0.08283 0.00018 0.00029 0.00026 -0.00021 0.00020 -0.00067 0.00020 -0.98282 -1.15499 -0.00006 0.66912 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00054 -0.31678 0.00000 0.00000 0.00000 0.00002 0.00137 -0.00003 0.03078 0.02507 -0.02123 -0.01665 -0.02058 0.01247 0.00249 -0.03820 0.04353 -0.01290 0.00591 0.03538 0.02223 -0.00323 -0.00834 0.00243 0.00164 0.00027 -0.00195 0.00376 0.00159 0.00612 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10 H 1S 2S 11 H 1S 2S 12 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74228 1.22729 0.95399 1.02824 1.04831 0.22808 1.82957 1.83025 1.82841 0.16519 0.16512 0.16628 0.55370 0.56308 0.53075 0.25140 0.23582 0.30790 0.74226 1.22733 0.95350 1.02896 1.03889 0.23577 1.83089 1.82894 1.82857 0.16462 0.16581 0.16604 0.57155 0.54340 0.53855 0.18312 0.27882 0.28676 1.13256 0.85929 0.93721 0.99332 0.95240 1.13072 1.28050 0.37095 0.50971 0.57258 1.13260 0.85925 0.94719 0.99886 1.18758 1.07318 1.08750 0.54131 0.45620 0.45143 1.13236 0.85958 0.92954 0.94802 1.21019 1.21138 1.01178 0.54739 0.54382 0.35454 1.13237 0.85949 0.93468 0.95805 1.12685 1.21238 1.09578 0.42815 0.53439 0.43414 1.13273 0.85907 0.96593 0.99558 1.02809 1.08294 1.20076 0.41550 0.45309 0.53057 1.13273 0.85905 0.96801 1.00040 0.98531 1.10868 1.22189 0.38260 0.46731 0.51913 1.13240 0.85944 0.93644 0.96506 1.13235 1.19149 1.10159 0.42223 0.51270 0.45398 0.42037 0.15758 0.47373 0.14983 0.44008 0.13268 -1.2818 0.9368 3.6116 3.9451 -102.0953 -81.6946 -71.1957 -1.9398 -5.4299 1.0772 -17.1001 3.3006 13.7995 -1.9398 -5.4299 1.0772 40.1871 -2.9363 43.4287 20.0785 23.0925 26.4589 -3.8277 -11.8808 9.1291 -3.5824 -1517.2121 -327.1854 -353.7035 -54.7866 -3.6723 -34.8645 2.8500 -6.5357 11.3720 -322.0788 -273.3805 -121.8938 2.7175 7.3725 -10.8360 0 0 0 0 0 0 0 0 0 0 0 0 173.943322 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.067042 0.000000 1.793972 1.771369 0.000000 1.618685 3.264564 2.706394 0.000000 1.816467 3.332431 2.666211 2.724966 0.000000 3.406694 1.718798 2.691682 3.752991 2.686964 0.000000 1.591017 4.431387 2.804254 2.872559 2.768086 4.781963 0.000000 4.463904 1.577967 2.832597 4.733397 4.764586 2.759890 5.636710 0.000000 3.289023 1.703351 2.711573 2.608338 3.869742 2.764146 4.783450 2.769977 0.000000 2.620223 2.286434 2.633270 1.610121 3.405805 3.114481 4.095681 3.605993 1.048957 0.000000 2.361747 4.093449 3.207950 3.533092 0.989296 3.375327 2.751404 5.404375 4.805338 4.349572 0.000000 2.815721 2.295746 2.609170 3.338951 1.722682 1.022671 4.112818 3.573694 3.147383 3.158683 2.405252 0.000000 2.1529530 0.8154659 0.7822229 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2157 LenP2D= 7073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.92D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1209.51108324306 -1209.70184398612 -0.190760743054 -1209.67993554678 0.021908439334 -1208.52553838085 1.154397165939 -1208.52557146644 -0.000033085598 -1198.15217707604 10.373394390404 -1208.60014267175 -10.447965595708 -1208.55212736630 0.048015305442 -1210.24366645814 -1.691539091832 -1210.24272666896 0.000939789175 -1210.25087365161 -0.008146982653 -1210.26271516495 -0.011841513333 -1210.26292890174 -0.000213736796 -1210.26297525696 -0.000046355220 -1210.26298539322 -0.000010136252 -1210.26298752398 -0.000002130766 -1210.26298811845 -0.000000594472 -1210.26298821220 -0.000000093745 -1210.26298823588 -0.000000023679 -1210.26298823644 -0.000000000565 -1210.26298823649 -0.000000000050 -1210.26298823650 -0.000000000012 -1210.26298824 22 1.205986054054e+03 -4.336417264532e+03 1.193636961152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21019172. IVT= 58222 IEndB= 58222 NGot= 2818572288 MDV= 2798489111 LenX= 2798489111 LenY= 2798476126 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04283426e-01 3.68547807e-01 1.42090290e+00 1 2 3 4 5 6 7 8 9 10 11 12 15 15 8 8 8 8 8 8 8 1 1 1 -0.000426923 0.001071464 -0.003250780 -0.000311977 -0.000045127 -0.000781230 -0.000146584 0.000678489 0.000859182 -0.002862910 -0.001971015 0.001127982 -0.000078944 0.000366871 0.001480020 0.002165844 -0.000866007 -0.000526212 -0.000191163 0.000188097 0.000432985 0.000704728 0.000165899 0.000082529 0.002227090 0.000392442 0.000393005 0.000383741 -0.000139886 0.000484428 0.000028265 -0.000208394 -0.000230443 -0.001491166 0.000367168 -0.000071467 0.003250780 0.001107440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.26323021083 -1210.26326672277 -0.000036511946 -1210.26325625329 0.000010469483 -1210.26327025930 -0.000014006012 -1210.26327047676 -0.000000217458 -1210.26327056733 -0.000000090569 -1210.26327057313 -0.000000005795 -1210.26327057352 -0.000000000390 -1210.26327057370 -0.000000000185 -1210.26327057372 -0.000000000015 -1210.26327057372 -0.000000000005 -1210.26327057 11 1.205969035091e+03 -4.333198017033e+03 1.192026365647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21019172. IVT= 58222 IEndB= 58222 NGot= 2818572288 MDV= 2798489111 LenX= 2798489111 LenY= 2798476126 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= 6328 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 O O O O O O O O O O O O O O O O O O O O O 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 -76.391517 -76.382776 -18.676356 -18.664519 -18.651043 -18.645121 -18.624320 -18.623586 -18.620309 -6.359572 -6.351695 -4.576383 -4.575660 -4.575400 -4.568225 -4.568160 -4.567232 -0.858662 -0.825798 -0.795463 -0.780976 -0.760906 -0.750765 -0.738817 -0.451231 -0.419108 -0.364110 -0.350491 -0.289186 -0.269740 -0.248731 -0.238843 -0.226971 -0.214848 -0.180319 -0.159419 -0.154287 -0.151083 -0.137531 -0.134749 -0.129999 -0.122040 -0.112885 -0.110905 -0.106437 0.051244 0.099396 0.118293 0.154032 0.169089 0.190129 0.194046 0.211737 0.248418 0.292087 0.324089 0.463595 0.500461 0.518662 0.533264 0.546299 0.570161 0.588963 0.629382 0.642615 0.656646 0.703285 0.729249 0.752409 0.762654 0.779170 0.793942 0.805287 0.822118 0.854377 0.873922 0.902009 0.909333 0.930479 0.942293 0.985921 1.012642 1.038293 1.063359 1.088913 1.100368 1.125228 1.198648 1.440303 1.450035 1.566239 1.642405 1.704739 1.790477 1.912504 4.686116 4.698792 4.714499 4.741761 4.802279 4.869986 6.193833 6.273080 41.501686 41.518766 41.566556 41.601416 41.633839 41.655079 41.701742 166.517970 166.621634 106.133955 106.133636 29.119382 29.118346 29.117620 29.117362 29.119642 29.119558 29.119319 15.611008 15.609635 14.678557 14.679618 14.674410 14.677845 14.678488 14.672365 2.407842 2.618019 2.695556 2.813842 2.848634 2.873147 2.916246 2.505230 2.353342 1.962005 1.967605 2.408671 2.287568 2.291366 2.490887 2.174513 2.385422 2.292190 2.371380 2.322350 2.323194 2.235849 2.293929 2.351570 2.333255 2.306182 2.355327 2.418652 3.336086 3.558135 2.755069 2.436033 2.384589 2.610128 2.876645 2.548355 2.502898 2.341704 2.546846 2.180145 2.697527 2.321428 2.434265 2.503918 2.734240 3.144588 2.830917 2.764525 2.404253 2.705754 2.613977 2.457884 2.408852 2.355357 2.642668 2.840435 2.761740 2.781659 2.740646 2.752466 3.054932 2.701640 2.682893 3.030753 2.763429 2.942349 2.844690 2.798734 2.975918 2.855910 2.945793 5.019248 4.894091 4.924617 4.926700 5.138553 5.102171 5.347148 11.447418 11.452022 11.470255 11.464093 11.515320 11.526556 25.348583 25.406848 105.856843 105.857128 105.854031 105.851205 105.846738 105.844233 105.843563 431.220857 431.334221 1.205969035091D+03 PT534.800S 2017-04-17T08:01:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P P O O O O O O O H H H 1.344333 1.386212 -0.739239 -0.735105 -0.748613 -0.716273 -0.664259 -0.645110 -0.707684 0.422053 0.376444 0.427241 -1.00000 -18.64512 -18.62432 -18.62359 -18.62031 -6.35957 -6.35170 -4.57638 -4.57566 -4.57540 -4.56822 -4.56816 -4.56723 -0.85866 -0.82580 -0.79546 -0.78098 -0.76091 -0.75077 -0.73882 -0.45123 -0.41911 -0.36411 -0.35049 -0.28919 -0.26974 -0.24873 -0.23884 -0.22697 -0.21485 -0.18032 -0.15942 -0.15429 -0.15108 -0.13753 -0.13475 -0.13000 -0.12204 -0.11289 -0.11090 -0.10644 0.05124 0.09940 0.11829 0.15403 0.16909 0.19013 0.19405 0.21174 0.24842 0.29209 0.32409 0.46359 0.50046 0.51866 0.53326 0.54630 0.57016 0.58896 0.62938 0.64262 0.65665 0.70328 0.72925 0.75241 0.76265 0.77917 0.79394 0.80529 0.82212 0.85438 0.87392 0.90201 0.90933 0.93048 0.94229 0.98592 1.01264 1.03829 1.06336 1.08891 1.10037 1.12523 1.19865 1.44030 1.45004 1.56624 1.64241 1.70474 1.79048 1.91250 4.68612 4.69879 4.71450 4.74176 4.80228 4.86999 6.19383 6.27308 41.50169 41.51877 41.56656 41.60142 41.63384 41.65508 41.70174 166.51797 166.62163 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 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1.78806 0.38798 -0.61959 -1.60036 0.04421 -0.11562 0.22665 0.23067 -0.12594 -0.00361 -0.05186 -0.00432 0.05189 -0.16441 -0.14862 0.04153 -0.04154 0.03791 -0.13373 -0.00356 -0.01669 0.01900 -0.04411 -0.02788 0.00922 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 12 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74229 1.22728 0.95404 1.02820 1.04980 0.22640 1.82937 1.83025 1.82858 0.16529 0.16516 0.16619 0.55073 0.56239 0.53324 0.25729 0.23756 0.30389 0.74226 1.22733 0.95348 1.02900 1.03904 0.23353 1.83090 1.82895 1.82855 0.16461 0.16582 0.16606 0.57185 0.54344 0.53818 0.18095 0.27908 0.28657 1.13256 0.85930 0.93659 0.99256 0.95081 1.13354 1.28067 0.37234 0.51207 0.57272 1.13262 0.85923 0.94896 1.00052 1.18861 1.07845 1.07646 0.54059 0.45767 0.44529 1.13237 0.85958 0.92998 0.94878 1.20889 1.21032 1.01124 0.54720 0.54488 0.35603 1.13237 0.85948 0.93508 0.95957 1.12469 1.21819 1.09051 0.42592 0.53490 0.43401 1.13273 0.85907 0.96580 0.99564 1.03003 1.08233 1.19931 0.41720 0.45345 0.53045 1.13273 0.85905 0.96813 1.00063 0.98219 1.11168 1.22149 0.38112 0.46830 0.51915 1.13239 0.85944 0.93633 0.96467 1.12625 1.18615 1.11425 0.41863 0.51090 0.45901 0.42320 0.15678 0.47397 0.14993 0.43828 0.13629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P P O O O O O O O H H H 1.342055 1.390422 -0.743159 -0.728398 -0.749251 -0.714713 -0.666016 -0.644468 -0.708022 0.420017 0.376105 0.425428 -1.00000 -4.64371092e-01 4.05838420e-01 1.36657185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1803 1.0315 3.4735 3.8108 -102.5308 -81.5360 -71.4494 -2.1319 -5.3641 1.2883 -17.3587 3.6360 13.7227 -2.1319 -5.3641 1.2883 41.4779 -1.8270 42.4702 20.4291 23.4757 26.0265 -2.7360 -11.5142 9.0630 -4.2662 -1531.8215 -326.2227 -355.5103 -56.8773 -3.0668 -36.8108 3.8403 -11.6617 12.3672 -324.9012 -278.1030 -121.8749 4.8788 8.0872 -11.0978 0 -1210.2632706 6.462E-9 1.437E-4 -12.9057715,2.7033109,10.2024605,-1.5850521,-3.9880468,0.9578303 C01 [X(H3O7P2)] -0.8157841 0.4744552 1.1821889 @ -0.000079301 -0.000176731 0.000404020 -0.000135821 -0.000065327 -0.000020092 0.000160905 0.000096298 -0.000149926 0.000107857 0.000180379 -0.000250798 0.000139861 -0.000057912 -0.000078742 -0.000266487 0.000040579 0.000217805 0.000043368 -0.000058204 0.000006985 -0.000096319 0.000003945 -0.000006850 -0.000206381 -0.000058066 -0.000008057 0.000145177 0.000084227 0.000041160 -0.000080967 -0.000004329 0.000032028 0.000268108 0.000015141 -0.000187533 173.943322 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000001058 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(H3O7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.943322 -1 1 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000001058-Freq.chk nprocshared=8 mem=21GB #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 000001058 1 2 3 4 5 6 7 8 9 10 11 12 31 31 16 16 16 16 16 16 16 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 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 (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| 0.000378 0.000149 0.017165 0.006355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.9393852261 112 252 112 45 45 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 173.943322 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.067042 0.000000 1.793972 1.771369 0.000000 1.618684 3.264564 2.706394 0.000000 1.816466 3.332430 2.666211 2.724965 0.000000 3.406694 1.718797 2.691682 3.752991 2.686964 0.000000 1.591017 4.431387 2.804253 2.872560 2.768086 4.781962 0.000000 4.463904 1.577967 2.832597 4.733397 4.764585 2.759889 5.636710 0.000000 3.289023 1.703351 2.711573 2.608338 3.869741 2.764146 4.783450 2.769977 0.000000 2.620224 2.286434 2.633271 1.610122 3.405805 3.114481 4.095682 3.605993 1.048957 0.000000 2.361747 4.093449 3.207950 3.533092 0.989296 3.375328 2.751403 5.404375 4.805338 4.349573 0.000000 2.815721 2.295745 2.609171 3.338951 1.722682 1.022671 4.112818 3.573693 3.147384 3.158683 2.405252 0.000000 H3O7P2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 173.943322 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/E:(1,2)(5,6)/CRV:3.1,5.1,6.1,8.4,9.4/rA:12P4P4OO1OOO1O1OHHH/rB:;s1s2;s1;s1;s2;s1;s2;s2;s9;s5;s6;/rC:;;;;;;;;;;;; 2.1529533 0.8154660 0.7822230 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= 2346 NPrTT= 11521 LenC2= 2157 LenP2D= 7073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.92D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1209.51043083451 -1209.70109715536 -0.190666320848 -1209.68026099768 0.020836157672 -1208.52816373553 1.152097262154 -1208.52823058965 -0.000066854117 -1198.11409868083 10.414131908819 -1208.61027501788 -10.496176337049 -1208.48600536398 0.124269653902 -1210.24535437803 -1.759349014049 -1210.24358618274 0.001768195287 -1210.24870589019 -0.005119707454 -1210.26295281177 -0.014246921581 -1210.26318303241 -0.000230220633 -1210.26323533328 -0.000052300877 -1210.26324870287 -0.000013369583 -1210.26325156272 -0.000002859852 -1210.26325205094 -0.000000488218 -1210.26325210114 -0.000000050202 -1210.26325211733 -0.000000016194 -1210.26325211751 -0.000000000182 -1210.26325211756 -0.000000000048 -1210.26325211756 0.000000000005 -1210.26325212 22 1.205969111798e+03 -4.333198244467e+03 1.192026495325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018904. IVT= 57954 IEndB= 57954 NGot= 2818572288 MDV= 2798489379 LenX= 2798489379 LenY= 2798476394 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20985329. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.73D-15 2.56D-09 XBig12= 1.70D+02 5.45D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.73D-15 2.56D-09 XBig12= 8.24D+01 2.08D+00. 36 vectors produced by pass 2 Test12= 7.73D-15 2.56D-09 XBig12= 2.41D-01 1.12D-01. 36 vectors produced by pass 3 Test12= 7.73D-15 2.56D-09 XBig12= 3.71D-04 2.35D-03. 35 vectors produced by pass 4 Test12= 7.73D-15 2.56D-09 XBig12= 2.29D-07 7.17D-05. 10 vectors produced by pass 5 Test12= 7.73D-15 2.56D-09 XBig12= 2.10D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 2.56D-09 XBig12= 5.57D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 192 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.736 -2.182 60.780 -1.593 2.030 55.931 185.222 -4.370 119.096 -7.435 13.093 127.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.500S 2017-04-17T08:02:32.000+02:00 -76.39152 -76.38277 -18.67636 -18.66452 -18.65104 -18.64512 -18.62431 -18.62358 -18.62031 -6.35957 -6.35169 -4.57638 -4.57566 -4.57540 -4.56822 -4.56816 -4.56723 -0.85866 -0.82580 -0.79546 -0.78098 -0.76090 -0.75076 -0.73881 -0.45123 -0.41911 -0.36411 -0.35049 -0.28918 -0.26974 -0.24873 -0.23884 -0.22697 -0.21485 -0.18032 -0.15942 -0.15429 -0.15108 -0.13753 -0.13475 -0.13000 -0.12204 -0.11288 -0.11090 -0.10643 0.05125 0.09940 0.11829 0.15403 0.16909 0.19013 0.19405 0.21174 0.24843 0.29208 0.32409 0.46360 0.50046 0.51865 0.53329 0.54629 0.57018 0.58899 0.62939 0.64261 0.65666 0.70329 0.72926 0.75241 0.76265 0.77917 0.79395 0.80529 0.82212 0.85439 0.87394 0.90202 0.90933 0.93048 0.94230 0.98593 1.01265 1.03829 1.06337 1.08893 1.10040 1.12523 1.19866 1.44031 1.45004 1.56624 1.64240 1.70475 1.79048 1.91250 4.68610 4.69881 4.71451 4.74178 4.80225 4.86996 6.19384 6.27309 41.50169 41.51877 41.56656 41.60142 41.63384 41.65508 41.70174 166.51797 166.62164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P P O O O O O O O H H H 1.342142 1.390437 -0.743171 -0.728419 -0.749269 -0.714725 -0.666042 -0.644473 -0.708012 0.420005 0.376106 0.425421 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P P O O O O O O O 1.342142 1.390437 -0.743171 -0.728419 -0.373163 -0.289304 -0.666042 -0.644473 -0.288007 -1.00000 -8.61992093e-01 1.10680383e+00 -5.65783286e-01 9.47355361e+01 -2.18235148e+00 6.07795196e+01 -1.59297401e+00 2.03016836e+00 5.59306361e+01 -8.0429 -0.0014 -0.0013 0.0013 5.4598 7.6027 66.4837 140.9575 176.1841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.4464 140.9492 176.1833 204.1467 237.7130 245.7380 273.2634 302.7703 305.6523 337.1886 346.1786 371.5985 391.8013 446.8032 545.2370 570.1468 648.2520 694.3847 759.4561 791.9397 878.2055 883.4628 967.9208 1067.6246 1099.0988 1298.1720 1387.7643 2613.6476 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