Gaussian 09 GINC-KIMIK2125 CBGUSER 000075466 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.077 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10551.inp" -scrdir="/scratch/" chk=000075466.chk nprocshared=8 mem=31GB #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 000075466 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 5 5 6 6 7 7 8 2 4 6 9 5 9 7 10 8 11 8 12 13 1.2768 1.3816 1.3815 1.1605 1.391 1.4305 1.3906 1.0868 1.391 1.0803 1.3905 1.086 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 2 2 5 4 4 7 2 2 8 5 5 8 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 6 5 9 9 7 10 10 8 11 11 8 12 12 7 13 13 121.6204 119.3996 118.98 121.072 118.9509 119.9771 119.4681 121.1112 119.4207 121.0667 115.0956 123.8377 119.937 120.0438 120.0193 119.4763 120.1872 120.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 3 3 9 9 4 4 1 1 -1 -2 180.009 estimate D2E/DX2|estimate D2E/DX2 180.0058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 6 6 1 1 4 4 2 2 9 9 4 4 10 10 2 2 11 11 5 5 12 12 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 5 9 5 9 8 11 8 11 7 10 7 10 8 12 8 12 7 13 7 13 6 13 6 13 179.9847 -0.0057 -0.0191 179.9905 -179.9798 0.0017 0.0239 -179.9946 0.0049 -179.9952 179.9952 -0.0049 0.0047 -179.9926 -179.9952 0.0075 -0.0146 179.984 -179.9944 0.0042 0.0 -179.9986 179.9973 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1890 LenP2D= 7288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.97D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01686 0.01936 0.01993 0.02071 0.02097 0.02154 0.02211 0.02211 0.02212 0.02214 0.07586 0.14526 0.16001 0.16006 0.16117 0.20890 0.22530 0.22751 0.24880 0.25344 0.35156 0.35301 0.35350 0.36010 0.40465 0.42688 0.43694 0.46360 0.47345 0.48206 0.50971 0.65232 1.26894 RFO step: Lambda=-9.81397934D-06 EMin= 1.68554070D-02 1 2 3 0.00160381 0.00000229 0.00000000 0.00000139 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.49646 2.66938 2.64049 2.26068 2.66931 2.70343 2.66006 2.06584 2.63781 2.06193 2.68221 2.06423 2.06694 2.11094 2.10628 2.06597 2.10557 2.03992 2.13770 2.10622 2.05746 2.11950 2.11984 1.98750 2.17585 2.06151 2.10766 2.11401 2.10726 2.06254 2.11338 3.19341 3.14168 3.14156 -0.00003 -0.00005 3.14154 -3.14157 0.00003 0.00004 -3.14155 0.00002 -3.14158 -3.14157 0.00001 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14159 3.14158 0.00000 -0.00002 3.14156 3.14157 -0.00003 0.00146 0.00008 -0.00086 -0.00105 0.00020 -0.00027 -0.00035 0.00002 0.00049 -0.00022 -0.00041 -0.00003 -0.00002 -0.00026 -0.00002 0.00028 -0.00039 -0.00031 0.00070 0.00019 -0.00025 0.00006 -0.00003 -0.00003 0.00006 0.00002 0.00006 -0.00008 -0.00008 0.00012 -0.00004 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00132 0.00052 -0.00100 0.00026 -0.00081 -0.00075 -0.00092 0.00018 -0.00116 0.00003 -0.00038 -0.00039 0.00003 -0.00019 -0.00088 0.00107 -0.00110 -0.00060 0.00170 0.00043 -0.00208 0.00165 -0.00082 0.00015 0.00067 -0.00009 0.00010 0.00000 0.00052 -0.00100 0.00048 0.00129 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00178 0.00003 -0.00132 -0.00089 0.00114 -0.00028 -0.00016 0.00000 0.00200 -0.00067 -0.00059 0.00018 -0.00004 -0.00121 0.00057 0.00064 -0.00113 -0.00119 0.00232 0.00077 -0.00048 -0.00029 0.00037 -0.00040 0.00003 0.00006 0.00046 -0.00052 -0.00071 0.00133 -0.00063 -0.00064 -0.00043 0.00000 0.00001 0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00310 0.00055 -0.00232 -0.00063 0.00034 -0.00103 -0.00108 0.00018 0.00084 -0.00064 -0.00097 -0.00021 -0.00001 -0.00140 -0.00031 0.00171 -0.00223 -0.00179 0.00402 0.00120 -0.00256 0.00136 -0.00045 -0.00024 0.00070 -0.00003 0.00056 -0.00053 -0.00019 0.00033 -0.00014 0.00065 -0.00040 0.00002 0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 2.49956 2.66994 2.63817 2.26006 2.66964 2.70240 2.65898 2.06602 2.63865 2.06130 2.68124 2.06402 2.06693 2.10954 2.10597 2.06767 2.10334 2.03813 2.14171 2.10742 2.05490 2.12086 2.11938 1.98725 2.17655 2.06148 2.10822 2.11349 2.10708 2.06287 2.11324 3.19406 3.14128 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001464 0.000317 0.007544 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.622097e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 5 5 6 6 7 7 8 2 4 6 9 5 9 7 10 8 11 8 12 13 1.3211 1.4126 1.3973 1.1963 1.4125 1.4306 1.4076 1.0932 1.3959 1.0911 1.4194 1.0923 1.0938 -DE/DX = 0.0015|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 1 1 4 2 2 5 4 4 7 2 2 8 5 5 8 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 6 5 9 9 7 10 10 8 11 11 8 12 12 7 13 13 120.9479 120.681 118.3711 120.6403 116.8786 122.4811 120.6776 117.8837 121.4387 121.4576 113.8751 124.6672 118.1161 120.76 121.1239 120.7373 118.1749 121.0879 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0 A19 3 9 4 1 -1 182.969 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 6 6 1 1 4 4 2 2 9 9 4 4 10 10 2 2 11 11 5 5 12 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 5 9 5 9 8 11 8 11 7 10 7 10 8 12 8 12 7 13 7 13 6 13 6 179.9981 -0.0018 -0.0029 -180.0027 -179.9985 0.0015 0.0025 180.0024 0.0014 -179.9993 180.0012 0.0005 0.0006 -179.9994 180.0014 0.0013 -0.0005 -180.0 -180.0004 0.0 -0.0011 179.9984 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 1.276782 0.000000 3.509659 3.476819 0.000000 2.321365 1.381612 2.591009 0.000000 3.585967 2.414012 3.499903 1.390991 0.000000 2.295749 1.381496 4.796381 2.380529 2.768916 0.000000 4.064880 2.788262 4.826141 2.402409 1.390556 2.402475 0.000000 3.569213 2.413875 5.359742 2.768762 2.407687 1.391022 1.390485 0.000000 2.748383 2.422499 1.160526 1.430483 2.443266 3.684967 3.712740 4.199224 0.000000 4.479086 3.402040 3.502794 2.162917 1.086799 3.855696 2.144643 3.388958 2.685084 0.000000 2.470086 2.083625 5.548741 3.328377 3.847074 1.080283 3.407046 2.185288 4.505505 4.933790 0.000000 5.150896 3.874296 5.644904 3.388864 2.150652 3.388747 1.086033 2.150328 4.590937 2.468156 4.317950 0.000000 4.444991 3.394415 6.445106 3.854163 3.393872 2.152094 2.153188 1.085433 5.284601 4.287152 2.538685 2.482048 0.000000 3.1702400 1.5412946 1.0370875 -9.96147 -9.95871 -9.95589 -9.94456 -1.07040 -0.87251 -0.86022 -0.76766 -0.75790 -0.65084 -0.62929 -0.54603 -0.50688 -0.48101 -0.46517 -0.44696 -0.42691 -0.38285 -0.37198 -0.35300 -0.33545 -0.32205 -0.31327 -0.27680 -0.22583 -0.21615 -0.10970 -0.09373 -0.02525 0.00874 0.06338 0.07759 0.09221 0.10162 0.11385 0.12880 0.14326 0.15216 0.20259 0.22785 0.22895 0.24177 0.24705 0.27008 0.27180 0.29773 0.30410 0.33139 0.34234 0.34716 0.35439 0.36029 0.37929 0.38038 0.40225 0.41020 0.44825 0.45915 0.52057 0.56552 0.57423 0.58834 0.59296 0.59425 0.60917 0.64422 0.67777 0.73712 0.83128 0.84118 0.85550 0.86781 0.88672 0.91272 0.93438 0.97194 1.04972 1.08989 1.14575 1.24935 1.31349 1.35869 1.42400 1.65610 22.25569 22.44002 22.50630 22.59261 22.63139 22.71589 31.38173 31.48474 41.52807 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 O|O|O|O|O|O|O|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 -18.76938 -14.16812 -14.02856 -10.00132 -9.97328 -9.96147 -9.95871 -9.95589 -9.94456 -1.07040 -0.87251 -0.86022 -0.76766 -0.75790 -0.65084 -0.62929 -0.54603 -0.50688 -0.48101 -0.46517 -0.44696 -0.42691 -0.38285 -0.37198 -0.35300 -0.33545 -0.32205 -0.31327 -0.27680 -0.22583 -0.21615 -0.10970 -0.09373 -0.02525 0.00874 0.06338 0.07759 0.09221 0.10162 0.11385 0.12880 0.14326 0.15216 0.20259 0.22785 0.22895 0.24177 0.24705 0.27008 0.27180 0.29773 0.30410 0.33139 0.34234 0.34716 0.35439 0.36029 0.37929 0.38038 0.40225 0.41020 0.44825 0.45915 0.52057 0.56552 0.57423 0.58834 0.59296 0.59425 0.60917 0.64422 0.67777 0.73712 0.83128 0.84118 0.85550 0.86781 0.88672 0.91272 0.93438 0.97194 1.04972 1.08989 1.14575 1.24935 1.31349 1.35869 1.42400 1.65610 22.25569 22.44002 22.50630 22.59261 22.63139 22.71589 31.38173 31.48474 41.52807 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08517 0.05244 -0.04350 0.00310 -0.04994 -0.00543 -0.02039 0.03064 0.01697 -0.02524 -0.00001 0.01008 0.06666 -0.01153 0.01355 0.00000 0.00000 -0.00662 -0.00174 0.00000 -0.00046 0.00000 0.00000 0.00000 -0.00582 0.00000 -0.01980 -0.00001 0.00727 0.00666 0.00644 0.01426 -0.04529 0.01429 -0.00541 0.02430 0.00010 0.01494 0.02015 -0.01368 0.00001 -0.00001 0.00432 0.00329 -0.00136 0.00001 0.00929 0.00123 0.00001 -0.00440 0.00080 0.00000 -0.00120 0.00831 -0.00478 0.00350 0.02793 0.00568 0.00134 0.00001 0.00000 -0.00267 0.00778 0.00000 0.01152 -0.00497 -0.00465 -0.00437 0.01446 0.00351 0.00557 -0.00419 0.00054 0.00075 -0.00198 -0.00408 0.02364 0.00178 -0.01422 0.15028 -0.00127 -0.00032 0.00009 0.00042 -0.00026 0.00080 -0.00776 0.00221 -1.73066 0.45931 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13266 0.85897 0.97674 0.96296 1.21115 0.99627 1.11299 0.37698 0.26507 0.39793 1.15935 0.83076 0.87243 0.62333 1.02720 0.98960 1.02378 0.09379 0.04667 0.34460 1.16040 0.82960 0.95272 0.75026 1.08954 0.80884 0.82612 0.14845 0.19567 0.20904 1.17418 0.81416 0.75990 0.27090 0.88501 0.86572 0.89670 -0.03575 -0.12363 0.20269 1.17436 0.81405 0.75991 0.52270 0.93731 0.94721 0.74869 0.01324 0.15292 0.21513 1.17431 0.81415 0.76598 0.45675 0.80787 0.99002 0.81946 0.07335 0.14655 0.20818 1.17432 0.81421 0.75491 0.48255 0.92569 0.94175 0.77678 0.00774 0.08986 0.24082 1.17438 0.81415 0.76067 0.50433 0.96263 0.92172 0.74585 0.13626 -0.09672 0.22607 1.17450 0.81375 0.78196 0.25099 0.95443 0.81153 0.81087 0.14618 0.24953 0.19431 0.51277 0.21645 0.51106 0.19483 0.51635 0.22526 0.51441 0.23693 -6.2246 2.6639 0.0001 6.7707 -55.7369 -50.2875 -52.3019 1.7125 0.0013 -0.0015 -2.9615 2.4880 0.4735 1.7125 0.0013 -0.0015 -61.5148 19.1893 -0.0016 -11.3388 -7.0068 -0.0023 7.3596 -3.1718 0.0007 0.0011 -981.1541 -427.9383 -52.6903 -27.6719 0.0082 12.9925 -0.0078 -0.0005 0.0004 -208.7816 -167.1058 -86.4238 -0.0041 0.0027 1.3215 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 1.321072 0.000000 3.536990 3.521461 0.000000 2.379061 1.412576 2.626024 0.000000 3.663480 2.454475 3.567421 1.412538 0.000000 2.362504 1.397286 4.854635 2.413208 2.796471 0.000000 4.171711 2.850646 4.912194 2.450644 1.407642 2.447096 0.000000 3.640517 2.436513 5.423183 2.797461 2.424696 1.395870 1.419362 0.000000 2.742456 2.422646 1.196303 1.430596 2.492440 3.700536 3.774677 4.227111 0.000000 4.528789 3.427648 3.522772 2.152837 1.093198 3.888940 2.186733 3.431846 2.702787 0.000000 2.516810 2.092160 5.601066 3.364732 3.884862 1.091129 3.464340 2.207191 4.514489 4.976175 0.000000 5.264045 3.942984 5.740605 3.443491 2.178872 3.440023 1.092342 2.193309 4.667157 2.536516 4.383633 0.000000 4.502550 3.409741 6.515872 3.890650 3.428393 2.141628 2.194122 1.093776 5.319631 4.359327 2.533835 2.548757 0.000000 3.0724297 1.4999867 1.0079143 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1889 LenP2D= 7246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.957029279517 -414.992106238572 -0.035076959056 -414.977150027432 0.014956211140 -414.612194075368 0.364955952064 -414.612213774082 -0.000019698713 -414.621180971348 -0.008967197266 -414.920049215745 -0.298868244398 -414.966595015493 -0.046545799747 -415.128074200437 -0.161479184944 -415.136500162595 -0.008425962159 -415.144452996454 -0.007952833859 -415.144887692580 -0.000434696126 -415.144924209745 -0.000036517164 -415.144928478073 -0.000004268328 -415.144928733638 -0.000000255566 -415.144928777857 -0.000000044219 -415.144928778197 -0.000000000340 -415.144928778608 -0.000000000411 -415.144928778625 -0.000000000018 -415.144928779 19 4.137750005713e+02 -1.745788461256e+03 5.279927033566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737330. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44895109e+00 1.04805870e+00 5.62667897e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 6 6 1 1 1 1 0.031549374 -0.040378351 -0.000005445 -0.020904731 0.009963513 0.000020123 0.076718157 0.008008964 -0.000002220 0.022058175 0.018794646 -0.000003355 -0.006044266 0.009541002 0.000004315 -0.015101979 0.004995026 -0.000020694 -0.009099772 0.023357245 -0.000007151 -0.003663602 -0.013855259 0.000007229 -0.074127295 -0.015349969 -0.000000555 0.006021424 0.001209755 -0.000000695 -0.000069416 -0.007342613 0.000002842 -0.002394412 0.004406111 0.000001631 -0.004941659 -0.003350072 0.000003975 0.076718157 0.020908178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.153174692432 -415.153185008952 -0.000010316519 -415.153028885195 0.000156123757 -415.153212910797 -0.000184025601 -415.153222872012 -0.000009961215 -415.153223405244 -0.000000533232 -415.153223563169 -0.000000157925 -415.153223572669 -0.000000009500 -415.153223573078 -0.000000000409 -415.153223573162 -0.000000000084 -415.153223573167 -0.000000000005 -415.153223573171 -0.000000000004 -415.153223573 12 4.132009964020e+02 -1.733565460182e+03 5.222815544287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737026. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 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 O O O O O O O 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 -18.772634 -14.164804 -14.035033 -10.006752 -9.979459 -9.967656 -9.964969 -9.961939 -9.953780 -1.039328 -0.859594 -0.847134 -0.761636 -0.753506 -0.647409 -0.624440 -0.546832 -0.499881 -0.481236 -0.450706 -0.445547 -0.427655 -0.383970 -0.373112 -0.345927 -0.331226 -0.317864 -0.314971 -0.274549 -0.224550 -0.216700 -0.118074 -0.097549 -0.038121 -0.001849 0.054639 0.067026 0.083972 0.098266 0.109208 0.115972 0.123865 0.146581 0.195436 0.216519 0.229793 0.233214 0.236331 0.266795 0.272493 0.298590 0.300052 0.322889 0.339745 0.344454 0.346816 0.352493 0.371100 0.379125 0.395853 0.409712 0.436194 0.449006 0.511793 0.546478 0.563635 0.573093 0.582256 0.587638 0.604276 0.640459 0.672151 0.735826 0.822484 0.828949 0.844006 0.851908 0.891243 0.906210 0.911244 0.960542 1.039416 1.083865 1.135722 1.230734 1.311072 1.352498 1.413611 1.630700 22.248113 22.421680 22.497238 22.581858 22.619699 22.692316 31.380164 31.469475 41.508361 29.118807 22.045947 22.048041 15.955239 15.954485 15.948530 15.954854 15.955602 15.955999 2.347166 2.076783 2.127263 1.728791 1.967892 1.643071 1.639445 1.606013 1.405571 1.443667 1.391592 1.335819 2.107373 1.538674 1.462557 1.369023 1.185707 1.996033 1.526150 1.332974 2.422486 2.008944 1.921537 1.623432 1.948112 1.740572 1.911305 2.001798 1.641042 1.277316 1.319212 2.206435 1.780755 1.431413 1.193834 1.645151 1.257241 1.926534 1.605077 1.379949 1.301434 1.346544 1.774756 1.605044 2.119348 1.934746 1.409155 1.881193 1.897921 1.534833 2.043473 1.450424 2.139929 1.646955 2.898726 2.032187 2.919267 2.479058 1.802196 2.051519 2.203792 2.241502 1.953840 2.404997 3.700610 2.678606 2.927361 2.777899 2.684911 2.979366 2.873510 2.957244 3.059335 2.787810 2.627522 2.742793 3.809379 3.640126 3.283805 5.112400 57.409537 57.410213 57.403972 57.401090 57.394790 57.384628 80.070337 80.058893 105.847213 4.132009964020D+02 PT318.200S 2017-06-10T09:59:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.291732 -0.011507 0.029346 0.290116 -0.285514 -0.256643 -0.208628 -0.149344 -0.188031 0.270776 0.294111 0.258392 0.248658 0.00000 -9.96766 -9.96497 -9.96194 -9.95378 -1.03933 -0.85959 -0.84713 -0.76164 -0.75351 -0.64741 -0.62444 -0.54683 -0.49988 -0.48124 -0.45071 -0.44555 -0.42766 -0.38397 -0.37311 -0.34593 -0.33123 -0.31786 -0.31497 -0.27455 -0.22455 -0.21670 -0.11807 -0.09755 -0.03812 -0.00185 0.05464 0.06703 0.08397 0.09827 0.10921 0.11597 0.12387 0.14658 0.19544 0.21652 0.22979 0.23321 0.23633 0.26680 0.27249 0.29859 0.30005 0.32289 0.33975 0.34445 0.34682 0.35249 0.37110 0.37913 0.39585 0.40971 0.43619 0.44901 0.51179 0.54648 0.56364 0.57309 0.58226 0.58764 0.60428 0.64046 0.67215 0.73583 0.82248 0.82895 0.84401 0.85191 0.89124 0.90621 0.91124 0.96054 1.03942 1.08387 1.13572 1.23073 1.31107 1.35250 1.41361 1.63070 22.24811 22.42168 22.49724 22.58186 22.61970 22.69232 31.38016 31.46948 41.50836 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 O|O|O|O|O|O|O|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 -18.77263 -14.16480 -14.03503 -10.00675 -9.97946 -9.96766 -9.96497 -9.96194 -9.95378 -1.03933 -0.85959 -0.84713 -0.76164 -0.75351 -0.64741 -0.62444 -0.54683 -0.49988 -0.48124 -0.45071 -0.44555 -0.42766 -0.38397 -0.37311 -0.34593 -0.33123 -0.31786 -0.31497 -0.27455 -0.22455 -0.21670 -0.11807 -0.09755 -0.03812 -0.00185 0.05464 0.06703 0.08397 0.09827 0.10921 0.11597 0.12387 0.14658 0.19544 0.21652 0.22979 0.23321 0.23633 0.26680 0.27249 0.29859 0.30005 0.32289 0.33975 0.34445 0.34682 0.35249 0.37110 0.37913 0.39585 0.40971 0.43619 0.44901 0.51179 0.54648 0.56364 0.57309 0.58226 0.58764 0.60428 0.64046 0.67215 0.73583 0.82248 0.82895 0.84401 0.85191 0.89124 0.90621 0.91124 0.96054 1.03942 1.08387 1.13572 1.23073 1.31107 1.35250 1.41361 1.63070 22.24811 22.42168 22.49724 22.58186 22.61970 22.69232 31.38016 31.46948 41.50836 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08338 0.05711 -0.04402 -0.00072 -0.05273 -0.00998 -0.02193 0.02771 0.01800 -0.02724 0.00000 0.01175 -0.06134 0.01731 0.01387 0.00000 0.00000 -0.00191 -0.00637 0.00000 -0.00052 0.00000 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3591 2.7664 -0.0001 6.9348 -55.6156 -50.2845 -52.7784 1.8478 -0.0001 -0.0003 -2.7227 2.6083 0.1144 1.8478 -0.0001 -0.0003 -63.7855 19.7256 -0.0004 -12.4639 -6.5667 -0.0009 7.1043 -3.1564 -0.0011 0.0009 -1006.4445 -440.3468 -53.6346 -23.6229 -0.0075 16.1274 0.0041 -0.0079 0.0065 -213.1418 -172.2445 -89.3392 0.0000 -0.0022 2.7816 0 -415.1532236 4.04E-9 6.109E-4 -2.0242859,1.9392362,0.0850497,1.3737633,-0.0000523,-0.0001971 C01 [X(C6H4N2O1)] -2.5018751 1.0883762 -0.0000368 @ 0.000909914 -0.001150795 0.000000360 -0.002016011 0.001231685 0.000002001 -0.001051135 -0.000053477 0.000003166 0.001081261 0.000565886 0.000001633 -0.001065622 -0.000206383 0.000001004 0.001066864 -0.000625228 -0.000000567 0.000264681 -0.000240849 -0.000000635 -0.000216732 0.000696978 0.000000404 0.000794132 -0.000372973 -0.000006594 0.000142950 -0.000050464 -0.000000212 0.000115768 0.000194203 -0.000000617 -0.000038730 -0.000068859 0.000000464 0.000012661 0.000080276 -0.000000406 116.077 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000075466 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3596.inp" -scrdir="/scratch/" chk=000075466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075466 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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| 0.002038 0.000609 0.006517 0.001871 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.081594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.9296844191 98 232 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 1.321071 0.000000 3.536989 3.521461 0.000000 2.379060 1.412576 2.626024 0.000000 3.663480 2.454476 3.567420 1.412538 0.000000 2.362504 1.397287 4.854635 2.413208 2.796471 0.000000 4.171712 2.850647 4.912195 2.450644 1.407642 2.447097 0.000000 3.640517 2.436514 5.423183 2.797461 2.424697 1.395871 1.419363 0.000000 2.742456 2.422646 1.196303 1.430596 2.492440 3.700536 3.774677 4.227111 0.000000 4.528788 3.427648 3.522771 2.152837 1.093198 3.888940 2.186733 3.431847 2.702786 0.000000 2.516810 2.092160 5.601065 3.364731 3.884862 1.091128 3.464340 2.207191 4.514488 4.976174 0.000000 5.264045 3.942984 5.740604 3.443490 2.178872 3.440024 1.092341 2.193309 4.667157 2.536516 4.383633 0.000000 4.502550 3.409741 6.515872 3.890649 3.428393 2.141628 2.194121 1.093775 5.319630 4.359327 2.533835 2.548757 0.000000 C6H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;s2;s4;s2;s5;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 3.0724296 1.4999867 1.0079143 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= 1953 NPrTT= 10354 LenC2= 1889 LenP2D= 7246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.967242229849 -414.987357053030 -0.020114823181 -414.956311969502 0.031045083528 -414.546703305366 0.409608664136 -414.546742078298 -0.000038772933 -414.552137600484 -0.005395522185 -414.827689060938 -0.275551460454 -414.702182459756 0.125506601182 -415.149227250827 -0.447044791071 -415.135814773311 0.013412477516 -415.121838238526 0.013976534785 -415.150454598185 -0.028616359659 -415.153192335332 -0.002737737148 -415.153208581585 -0.000016246252 -415.153214380095 -0.000005798510 -415.153214398581 -0.000000018486 -415.153214416087 -0.000000017505 -415.153214417210 -0.000000001123 -415.153214417538 -0.000000000328 -415.153214417564 -0.000000000025 -415.153214418 20 4.132010494479e+02 -1.733565488039e+03 5.222815397543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736990. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12728023. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 4.13D+02 1.75D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 3.35D+02 5.50D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 1.85D+00 1.95D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 1.99D-03 7.65D-03. 34 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 3.03D-07 1.13D-04. 9 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 3.43D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 1.70D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.234 3.526 90.161 -0.001 -0.002 30.660 292.984 42.375 254.864 -0.002 -0.007 43.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248.500S 2017-06-10T10:00:28.000+02:00 -18.77264 -14.16480 -14.03503 -10.00675 -9.97946 -9.96766 -9.96497 -9.96194 -9.95378 -1.03933 -0.85959 -0.84713 -0.76164 -0.75351 -0.64741 -0.62444 -0.54683 -0.49988 -0.48123 -0.45071 -0.44555 -0.42766 -0.38397 -0.37311 -0.34593 -0.33123 -0.31786 -0.31497 -0.27455 -0.22455 -0.21670 -0.11808 -0.09755 -0.03812 -0.00185 0.05465 0.06702 0.08397 0.09826 0.10921 0.11597 0.12386 0.14658 0.19543 0.21651 0.22976 0.23321 0.23633 0.26680 0.27249 0.29859 0.30005 0.32290 0.33975 0.34446 0.34682 0.35249 0.37110 0.37913 0.39585 0.40972 0.43619 0.44902 0.51179 0.54649 0.56364 0.57309 0.58227 0.58764 0.60427 0.64047 0.67216 0.73582 0.82247 0.82894 0.84401 0.85190 0.89123 0.90621 0.91123 0.96051 1.03939 1.08387 1.13572 1.23074 1.31107 1.35249 1.41361 1.63072 22.24812 22.42168 22.49724 22.58186 22.61970 22.69232 31.38017 31.46947 41.50836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.293960 -0.038747 0.005520 0.303286 -0.271724 -0.239810 -0.204765 -0.140457 -0.172766 0.264654 0.288825 0.257092 0.242851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.293960 -0.038747 0.005520 0.303286 -0.007070 0.049015 0.052327 0.102394 -0.172766 0.00000 -2.54277670e+00 -9.89038572e-01 3.70573491e-05 1.21234477e+02 3.52602338e+00 9.01605773e+01 -1.12599364e-03 -1.94790798e-03 3.06595871e+01 -8.2452 -0.0007 -0.0004 0.0006 3.7837 7.9285 119.7282 154.3338 215.6894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 119.7230 154.3295 215.6849 382.7367 389.9723 455.8566 491.5039 563.8985 564.0618 592.7503 720.8592 727.1477 767.1382 846.1187 860.2685 949.9836 978.4152 1033.1713 1090.9934 1157.5819 1201.0779 1257.0070 1268.5668 1286.7185 1404.9015 1474.7069 1529.9863 1607.9159 2183.5608 3164.5901 3173.4969 3192.8769 3211.1440 5.8032 10.0287 6.2276 10.2074 4.5600 10.8221 3.5312 7.1341 4.2563 7.5164 6.1143 4.1979 1.3100 6.4892 1.4112 1.3599 1.3279 2.2511 2.1514 1.1342 2.4948 3.1925 5.9705 1.9048 2.0554 2.7016 6.7059 5.9235 12.6191 1.0879 1.0921 1.0986 1.0979 0.0490 0.1407 0.1707 0.8810 0.4086 1.3250 0.5026 1.3366 0.7979 1.5560 1.8720 1.3078 0.4542 2.7372 0.6153 0.7231 0.7490 1.4158 1.5088 0.8955 2.1205 2.9720 5.6610 1.8580 2.3902 3.4616 9.2488 9.0231 35.4493 6.4189 6.4804 6.5989 6.6703 0.0469 0.7550 2.3681 2.9456 0.0133 1.2101 9.6943 0.1581 1.4545 3.5592 3.8707 1.6270 108.1901 12.3451 1.2140 3.9660 0.0042 6.0290 2.6474 5.0698 28.3609 21.5577 33.3865 17.8516 55.1885 13.2069 10.6422 9.4553 8.9536 1.9485 3.0319 2.6130 1.0515 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.07 0.00 0.00 -0.33 0.00 0.00 0.16 0.00 0.00 0.26 0.00 0.00 -0.24 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 0.42 0.00 0.00 -0.42 0.00 0.00 0.14 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