Gaussian 09 GINC-KIMIK2065 CBGUSER 000270901 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 106.06230000000001 0 1 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22888.inp" -scrdir="/scratch/" chk=000270901.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270901 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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 2 3 4 4 4 5 5 6 6 8 7 3 7 11 8 5 12 13 6 8 7 9 10 1.2136 1.3339 1.4676 1.0304 1.3225 1.3791 1.0049 1.0026 1.3798 1.4641 1.4353 1.0869 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 5 5 12 4 4 6 5 5 7 1 1 2 3 3 5 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 11 11 8 12 13 13 6 8 8 7 9 9 2 6 6 5 10 10 125.1826 115.5236 119.2938 119.016 120.9745 121.7435 117.282 122.4926 119.1104 118.397 121.2508 122.9588 115.7904 115.3549 130.7148 113.9303 122.2232 117.0033 120.7734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 3 3 11 11 2 2 12 12 13 13 4 4 8 8 4 4 6 6 5 5 9 9 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 3 3 7 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 1 6 1 6 5 10 6 8 6 8 7 9 7 9 3 10 3 10 1 2 1 2 0.0022 -179.9956 -179.9866 -0.0149 0.0111 179.9828 0.0101 179.9972 0.0221 -179.983 179.9791 -0.0259 179.9895 -0.0086 -0.0055 179.9965 179.9963 0.0096 -0.0086 -179.9952 179.982 0.0157 -0.0197 -179.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.76D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01127 0.01277 0.01363 0.01623 0.01806 0.01867 0.01969 0.01969 0.02062 0.02287 0.14831 0.16000 0.16001 0.16063 0.16309 0.18578 0.23413 0.23581 0.24995 0.27012 0.28983 0.34462 0.35263 0.36012 0.39613 0.42896 0.46885 0.47293 0.47501 0.49284 0.53641 0.61248 0.88905 RFO step: Lambda=-4.52687138D-06. 1 2 3 0.00124032 0.00000339 0.00000000 0.00000435 0.00000292 0.00000292 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.39992 2.57818 2.72266 1.93519 2.52504 2.61625 1.92156 1.92092 2.64714 2.74998 2.73790 2.06731 2.06864 2.22932 2.01670 2.03716 2.03219 2.10763 2.11252 2.06304 2.15162 2.06713 2.06443 2.11555 2.12764 2.04000 2.07781 2.23209 1.97328 2.15160 2.01015 2.12144 -0.00044 3.14136 3.14041 0.00111 -0.00139 -3.14069 -0.00039 3.14157 -0.00002 3.14159 3.14141 -0.00016 -3.14125 0.00027 0.00033 -3.14134 -3.14117 0.00003 0.00043 -3.14155 -3.14005 -0.00099 0.00162 3.14067 -0.00069 0.00044 -0.00025 -0.00006 -0.00073 0.00001 -0.00010 -0.00019 -0.00054 0.00062 0.00015 -0.00013 -0.00005 -0.00023 -0.00023 0.00046 0.00002 0.00000 0.00009 -0.00010 0.00009 -0.00003 -0.00006 -0.00009 0.00027 -0.00018 0.00014 -0.00037 0.00023 0.00013 0.00003 -0.00016 0.00002 0.00001 0.00005 -0.00005 0.00005 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00005 -0.00007 0.00004 0.00031 0.00036 -0.00086 0.00000 0.00009 -0.00001 -0.00007 -0.00005 0.00000 -0.00008 -0.00007 -0.00008 0.00003 -0.00004 -0.00008 0.00013 -0.00017 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00003 -0.00019 0.00006 0.00013 -0.00010 -0.00026 0.00036 0.00008 -0.00019 0.00011 -0.00002 -0.00001 -0.00006 0.00005 -0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00008 -0.00005 0.00008 -0.00004 -0.00056 0.00083 -0.00069 -0.00014 -0.00117 0.00005 -0.00016 -0.00035 -0.00110 0.00163 0.00045 -0.00033 -0.00015 -0.00083 -0.00170 0.00253 -0.00001 0.00004 0.00055 -0.00058 0.00044 -0.00005 -0.00039 -0.00040 0.00153 -0.00113 0.00058 -0.00164 0.00108 0.00055 0.00028 -0.00082 0.00142 0.00072 0.00388 -0.00364 0.00458 -0.00294 0.00131 0.00006 0.00013 0.00007 0.00035 0.00029 -0.00116 -0.00090 -0.00110 -0.00084 -0.00138 -0.00004 -0.00143 -0.00010 -0.00506 0.00327 -0.00530 0.00302 -0.00026 0.00119 -0.00156 -0.00013 -0.00108 0.00004 -0.00023 -0.00040 -0.00110 0.00155 0.00038 -0.00041 -0.00012 -0.00087 -0.00179 0.00266 -0.00018 0.00000 0.00054 -0.00055 0.00048 -0.00007 -0.00041 -0.00059 0.00159 -0.00100 0.00047 -0.00192 0.00144 0.00063 0.00009 -0.00072 0.00139 0.00071 0.00383 -0.00358 0.00451 -0.00290 0.00129 0.00005 0.00012 0.00006 0.00035 0.00029 -0.00114 -0.00089 -0.00108 -0.00083 -0.00136 -0.00004 -0.00141 -0.00010 -0.00498 0.00322 -0.00522 0.00298 2.39966 2.57937 2.72111 1.93505 2.52397 2.61629 1.92133 1.92051 2.64604 2.75153 2.73828 2.06690 2.06851 2.22845 2.01491 2.03982 2.03201 2.10763 2.11306 2.06249 2.15211 2.06707 2.06401 2.11495 2.12923 2.03900 2.07828 2.23017 1.97472 2.15223 2.01024 2.12072 0.00096 -3.14111 -3.13895 -0.00247 0.00312 3.13960 0.00090 -3.14157 0.00010 -3.14153 -3.14142 0.00013 3.14080 -0.00061 -0.00075 3.14102 3.14065 -0.00001 -0.00098 3.14154 3.13816 0.00223 -0.00360 -3.13953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000222 0.005414 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.716167e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 4 4 4 5 5 6 6 8 7 3 7 11 8 5 12 13 6 8 7 9 10 1.27 1.3643 1.4408 1.0241 1.3362 1.3845 1.0168 1.0165 1.4008 1.4552 1.4488 1.094 1.0947 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 7 2 5 5 12 4 4 6 5 5 7 1 1 2 3 3 5 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 11 11 8 12 13 13 6 8 8 7 9 9 2 6 6 5 10 10 127.7309 115.5483 116.7208 116.4359 120.7582 121.0383 118.2034 123.279 118.4381 118.283 121.2119 121.9045 116.8835 119.0498 127.8894 113.0607 123.2776 115.1729 121.5495 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 11 3 3 11 11 2 2 12 12 13 13 4 4 8 8 4 4 6 6 5 5 9 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 3 3 7 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 8 8 1 6 1 6 5 10 6 8 6 8 7 9 7 9 3 10 3 10 1 2 1 -0.0251 -180.0131 -180.0678 0.0636 -0.0799 180.0515 -0.0226 -180.0015 -0.0011 -180.0002 -180.0102 -0.0094 180.0199 0.0155 0.0191 180.0147 180.0241 0.0017 0.0249 180.0025 180.0887 -0.0569 0.0928 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.269834 0.000000 3.518184 1.333920 0.000000 4.817599 4.127290 3.669673 0.000000 3.614876 2.751193 2.440843 1.379076 0.000000 2.409408 2.433706 2.827117 2.418695 1.379799 0.000000 1.213580 1.467636 2.487831 3.731330 2.453313 1.435296 0.000000 4.020169 2.289065 1.322523 2.451552 1.464124 2.443160 2.821373 0.000000 2.700456 3.413311 3.913228 2.723571 2.171898 1.086943 2.144539 3.457612 0.000000 5.110843 3.265303 2.063223 2.707405 2.230792 3.437423 3.914371 1.093154 4.379079 0.000000 2.499355 1.030432 2.006401 5.156156 3.781172 3.377812 2.166944 3.194777 4.277411 4.065427 0.000000 5.022821 4.763276 4.509277 1.004908 2.082825 2.654732 4.081448 3.374534 2.538606 3.710730 5.788199 0.000000 5.682580 4.691504 3.970824 1.002611 2.088536 3.328180 4.539860 2.653364 3.722110 2.483776 5.695558 1.714268 0.000000 3.9044735 1.8711941 1.2649668 -9.98337 -9.94759 -9.90886 -0.98336 -0.94529 -0.87335 -0.76380 -0.72784 -0.61811 -0.59620 -0.52963 -0.51529 -0.48143 -0.45220 -0.41132 -0.40494 -0.37720 -0.35137 -0.34167 -0.32971 -0.25628 -0.22317 -0.19913 -0.19815 -0.07824 -0.02502 0.04020 0.07034 0.08315 0.08752 0.11209 0.13636 0.15251 0.16205 0.20571 0.22497 0.25925 0.26194 0.26197 0.27761 0.30987 0.31783 0.33378 0.34251 0.37067 0.39819 0.41324 0.42270 0.44379 0.45678 0.47644 0.48444 0.50928 0.52935 0.55518 0.60000 0.61688 0.63221 0.66413 0.72185 0.77678 0.78285 0.79614 0.83568 0.84838 0.89159 0.91182 0.95532 0.96734 1.04879 1.09772 1.16173 1.26817 1.29537 1.39129 1.44714 1.71071 22.27403 22.51416 22.58054 22.69248 31.37826 31.46382 31.50554 41.57875 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 O|O|O|O|O|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 -18.72558 -14.06542 -14.05469 -14.03638 -9.99837 -9.98337 -9.94759 -9.90886 -0.98336 -0.94529 -0.87335 -0.76380 -0.72784 -0.61811 -0.59620 -0.52963 -0.51529 -0.48143 -0.45220 -0.41132 -0.40494 -0.37720 -0.35137 -0.34167 -0.32971 -0.25628 -0.22317 -0.19913 -0.19815 -0.07824 -0.02502 0.04020 0.07034 0.08315 0.08752 0.11209 0.13636 0.15251 0.16205 0.20571 0.22497 0.25925 0.26194 0.26197 0.27761 0.30987 0.31783 0.33378 0.34251 0.37067 0.39819 0.41324 0.42270 0.44379 0.45678 0.47644 0.48444 0.50928 0.52935 0.55518 0.60000 0.61688 0.63221 0.66413 0.72185 0.77678 0.78285 0.79614 0.83568 0.84838 0.89159 0.91182 0.95532 0.96734 1.04879 1.09772 1.16173 1.26817 1.29537 1.39129 1.44714 1.71071 22.27403 22.51416 22.58054 22.69248 31.37826 31.46382 31.50554 41.57875 0.58054 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.07392 -0.08991 -0.00167 0.02276 0.03121 -0.00268 0.03286 0.00348 -0.00377 -0.02253 0.00725 0.00000 0.01926 0.01070 -0.06207 0.00004 0.00001 0.00179 0.00000 0.00000 -0.00128 0.00000 0.00001 -0.00197 0.00480 -0.00001 -0.00753 0.00785 0.00914 -0.01540 0.03531 0.02689 -0.00657 -0.00218 0.00073 0.00890 -0.02478 -0.01897 0.00000 0.02028 0.00000 -0.01641 -0.01673 0.00002 0.00270 -0.00804 -0.00695 0.00035 0.00001 -0.00001 0.02835 -0.02548 0.00818 0.00001 0.00632 -0.01601 0.01192 -0.00001 -0.00269 -0.00284 -0.00452 -0.00072 -0.00465 -0.00082 0.00809 0.00252 -0.01116 0.00137 0.00498 0.00570 0.01853 0.01951 -0.00341 0.14995 -0.00462 -0.00795 0.00097 0.00145 -0.00483 -0.00201 0.00179 -1.73065 0.45927 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.09820 -0.11957 -0.00225 0.03041 0.04179 -0.00355 0.04418 0.00466 -0.00509 -0.03022 0.00970 0.00000 0.02592 0.01445 -0.08306 0.00006 0.00001 0.00231 0.00000 0.00000 -0.00172 0.00000 0.00001 -0.00261 0.00613 -0.00001 -0.01026 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0.00344 0.00001 0.00027 0.00069 0.00043 0.00038 -0.00041 0.00088 0.00032 -0.00191 0.00230 0.01086 0.00918 -0.01833 -0.00315 0.04127 -0.06462 -0.06029 0.03543 -0.10974 0.00001 -0.08076 -0.02964 -0.03018 0.00005 -0.00002 0.05638 0.00001 -0.00005 0.01098 0.00002 -0.00017 -1.13083 -0.08423 0.00135 -1.54119 -0.43348 -0.86331 0.27889 0.05991 -0.20204 -0.94445 0.01287 -0.00934 -0.11440 -0.39216 0.32200 0.00012 -0.43340 -0.00007 -0.20684 -0.55260 0.00005 -0.25960 0.46255 -0.00330 -0.38201 -0.00051 -0.00066 -0.18908 -0.15039 -0.49078 0.00016 -0.13095 -0.18930 0.92427 0.00055 2.15410 0.65589 0.78409 -0.00355 -0.63583 -1.23611 -0.00783 -0.61735 0.39590 0.09453 -0.49895 0.11124 -0.28135 0.60013 0.30517 0.00007 -0.01967 -0.01262 -0.03588 -0.02254 -0.02806 -0.02335 -0.01757 0.00055 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 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13241 0.85928 0.96816 0.83292 1.09935 1.26615 1.05599 0.23643 0.41773 0.37979 1.15930 0.83099 0.84212 0.74417 0.95040 0.97091 1.14182 0.14799 0.18907 0.44133 1.15985 0.83025 0.90292 0.73008 0.89149 1.16405 0.83114 -0.08810 0.24462 0.26288 1.15900 0.83141 0.81432 0.74504 0.96447 0.99068 1.21515 0.17986 0.20279 0.55060 1.17446 0.81414 0.77605 0.28089 0.87162 0.92603 0.76071 -0.06768 -0.15774 0.18648 1.17420 0.81424 0.74259 0.50271 0.88718 0.93578 0.85914 0.05955 0.20100 0.27678 1.17449 0.81409 0.79682 0.17396 0.92943 0.81673 0.77563 0.08969 0.03811 0.16635 1.17426 0.81429 0.75354 0.52584 0.89567 0.89242 0.84594 0.11099 0.17064 0.25027 0.51126 0.23280 0.51362 0.24763 0.48472 0.16657 0.49807 0.18219 0.49982 0.18719 -5.4942 0.0979 -0.0012 5.4950 -39.9537 -45.6712 -48.7874 -9.6064 0.0055 -0.0016 4.8504 -0.8671 -3.9833 -9.6064 0.0055 -0.0016 -51.2078 18.6043 0.0027 -9.6252 -16.6497 -0.0098 6.9233 -1.2233 -0.0052 0.0075 -595.9153 -373.5961 -48.4807 -65.0891 0.0424 -26.3776 0.0152 -0.0055 0.0247 -146.4810 -132.3975 -75.0193 -0.0060 0.0094 4.3028 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.337866 0.000000 3.627447 1.364315 0.000000 4.887124 4.123384 3.682272 0.000000 3.683958 2.742065 2.457019 1.384459 0.000000 2.443766 2.410446 2.854508 2.450980 1.400807 0.000000 1.269983 1.440770 2.518524 3.770800 2.482902 1.448832 0.000000 4.103842 2.295637 1.336195 2.439927 1.455226 2.451882 2.841440 0.000000 2.723579 3.403782 3.948283 2.748186 2.186058 1.093973 2.174691 3.464955 0.000000 5.195565 3.270906 2.056223 2.702311 2.232269 3.455278 3.935415 1.094675 4.394627 0.000000 2.525476 1.024056 2.028579 5.146608 3.766009 3.338726 2.109821 3.203136 4.249850 4.075665 0.000000 5.084773 4.765909 4.535622 1.016847 2.095383 2.689615 4.128303 3.374049 2.562499 3.717597 5.782519 0.000000 5.761213 4.685849 3.967412 1.016506 2.097918 3.367123 4.579941 2.633473 3.759134 2.461563 5.686171 1.744780 0.000000 3.8379801 1.8294095 1.2388839 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= 89 89 89 89 89 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 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= 1711 NPrTT= 8961 LenC2= 1667 LenP2D= 6427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.81D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -394.224022208771 -393.619394835102 0.604627373669 -394.076388524399 -0.456993689297 -394.356951331928 -0.280562807529 -394.364470706170 -0.007519374243 -394.393225148176 -0.028754442006 -394.395207152384 -0.001982004208 -394.395457734309 -0.000250581926 -394.395470622323 -0.000012888014 -394.395476247098 -0.000005624775 -394.395495333586 -0.000019086488 -394.395495338926 -0.000000005340 -394.395495359285 -0.000000020359 -394.395495384701 -0.000000025416 -394.395495385825 -0.000000001124 -394.395495385864 -0.000000000040 -394.395495385883 -0.000000000019 -394.395495385885 -0.000000000002 -394.395495386 18 3.929793221230e+02 -1.622577133252e+03 4.847689383281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16157003e+00 3.85267722e-02 -4.78170754e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 6 6 6 6 1 1 1 1 1 0.068261320 0.044260065 0.000006823 -0.001295081 0.011268694 0.000013903 -0.007712145 -0.025911290 0.000007061 0.004476865 -0.002951629 -0.000007981 -0.011388477 -0.011237495 0.000019769 0.009612314 0.006792303 0.000016099 -0.039936959 -0.047491039 -0.000048713 -0.008653663 0.012822216 -0.000012925 -0.001524261 0.004834100 0.000000149 0.000492337 -0.001821222 0.000003081 -0.002735320 0.006973223 0.000002655 -0.000058122 0.011123432 0.000000138 -0.009538808 -0.008661357 -0.000000059 0.068261320 0.017806739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -394.402644581235 -394.402681929640 -0.000037348405 -394.402533436964 0.000148492676 -394.402754022178 -0.000220585214 -394.402762510915 -0.000008488737 -394.402762692950 -0.000000182035 -394.402762758046 -0.000000065096 -394.402762762857 -0.000000004811 -394.402762762843 0.000000000013 -394.402762763044 -0.000000000201 -394.402762763047 -0.000000000003 -394.402762763051 -0.000000000004 -394.402762763 12 3.926229593258e+02 -1.615470416954e+03 4.814286689843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 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 O O O O O 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 -18.723851 -14.070712 -14.063564 -14.041426 -10.000905 -9.988136 -9.954591 -9.915977 -0.969816 -0.919114 -0.872424 -0.769586 -0.726922 -0.621557 -0.598997 -0.529769 -0.513673 -0.483066 -0.451485 -0.408539 -0.403744 -0.377744 -0.345139 -0.341058 -0.319380 -0.260610 -0.226182 -0.198643 -0.197168 -0.087280 -0.032372 0.032644 0.070419 0.073599 0.081476 0.106603 0.125829 0.139677 0.160959 0.194155 0.217913 0.249798 0.260657 0.262326 0.272607 0.312037 0.317651 0.334879 0.342289 0.368140 0.391698 0.411060 0.416771 0.430240 0.442297 0.465602 0.481928 0.508994 0.512277 0.531774 0.594819 0.615827 0.620919 0.644785 0.716740 0.774412 0.777506 0.800896 0.834109 0.844474 0.885501 0.894307 0.949533 0.954805 1.038190 1.096738 1.163404 1.262315 1.300064 1.383789 1.437439 1.710586 22.268488 22.500028 22.576882 22.676475 31.384658 31.458873 31.480580 41.576503 29.117972 22.045372 22.047960 22.046806 15.958006 15.958016 15.954351 15.954249 2.057532 2.537023 1.904772 2.073991 1.791915 1.615874 1.803362 1.428333 1.421249 1.624662 1.562784 1.258864 1.574555 1.321927 2.400166 1.365280 1.556821 2.023953 1.694269 1.849688 2.361726 1.850036 1.990066 1.341443 1.542066 2.109401 1.243048 1.421461 2.070808 1.842869 1.381079 1.782987 1.836356 1.840609 1.337951 2.084140 1.103107 1.503161 1.315624 1.598523 1.441323 2.007995 2.373972 1.486167 2.056066 2.671773 2.509885 2.334780 1.979841 2.028533 2.550203 3.138695 1.958067 1.971195 2.079344 2.913973 2.454585 2.755333 2.671928 2.574735 2.898432 2.447400 2.872231 2.977497 2.966971 2.946626 2.907639 2.591232 2.784306 2.757199 3.570690 3.618426 3.659024 5.198588 57.415969 57.401343 57.395820 57.387925 80.097344 80.070913 80.045236 105.843139 3.926229593258D+02 PT165.900S 2018-03-16T11:23:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.248189 -0.418104 0.070829 -0.653323 0.435032 -0.453187 0.224680 -0.433868 0.255939 0.238751 0.348711 0.319736 0.312995 0.00000 -9.98814 -9.95459 -9.91598 -0.96982 -0.91911 -0.87242 -0.76959 -0.72692 -0.62156 -0.59900 -0.52977 -0.51367 -0.48307 -0.45148 -0.40854 -0.40374 -0.37774 -0.34514 -0.34106 -0.31938 -0.26061 -0.22618 -0.19864 -0.19717 -0.08728 -0.03237 0.03264 0.07042 0.07360 0.08148 0.10660 0.12583 0.13968 0.16096 0.19415 0.21791 0.24980 0.26066 0.26233 0.27261 0.31204 0.31765 0.33488 0.34229 0.36814 0.39170 0.41106 0.41677 0.43024 0.44230 0.46560 0.48193 0.50899 0.51228 0.53177 0.59482 0.61583 0.62092 0.64479 0.71674 0.77441 0.77751 0.80090 0.83411 0.84447 0.88550 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0.00066 0.08726 -0.14470 -0.50611 -0.00148 0.03845 -0.33609 0.92079 2.19770 -0.02495 0.53029 0.54731 -0.02342 -0.65924 -1.21227 0.06046 -0.58986 0.42269 0.05378 -0.48078 0.05786 -0.27551 0.55247 0.37379 -0.02793 -0.02061 -0.00736 -0.03637 -0.01945 -0.02746 -0.01865 -0.02008 -0.00238 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 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13252 0.85919 0.97231 0.85928 1.07656 1.23855 1.06014 0.26572 0.42797 0.39854 1.15930 0.83102 0.84166 0.73496 0.95322 0.96929 1.14117 0.15780 0.17801 0.44347 1.15999 0.83010 0.91235 0.76121 0.87552 1.13258 0.83449 -0.07156 0.24157 0.26593 1.15903 0.83141 0.81274 0.75669 0.95722 0.98462 1.21424 0.18233 0.21066 0.54990 1.17447 0.81417 0.77544 0.28488 0.86848 0.91986 0.76437 -0.07414 -0.15717 0.19062 1.17426 0.81424 0.74451 0.51769 0.87983 0.93286 0.83978 0.04847 0.19630 0.27272 1.17454 0.81415 0.79365 0.19846 0.91320 0.81487 0.76639 0.08298 0.04408 0.17840 1.17429 0.81426 0.75691 0.52965 0.89517 0.89808 0.83089 0.10690 0.16311 0.24895 0.50826 0.23933 0.51253 0.24596 0.48758 0.16146 0.49191 0.18571 0.49308 0.19191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.290781 -0.409903 0.057819 -0.658834 0.439029 -0.420670 0.219272 -0.418208 0.252416 0.241510 0.350960 0.322377 0.315014 0.00000 -2.34428539e+00 -5.71701262e-02 -4.25760333e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9586 -0.1453 -0.0011 5.9604 -40.7355 -45.8766 -49.0289 -9.9432 -0.0002 -0.0013 4.4782 -0.6630 -3.8152 -9.9432 -0.0002 -0.0013 -56.0802 18.4845 0.0216 -11.3671 -18.2201 0.0047 6.3772 -1.3781 0.0048 -0.0031 -618.8410 -379.0444 -48.8847 -71.3438 0.0027 -31.7660 0.0276 -0.0103 0.0303 -151.4068 -135.9014 -75.9838 -0.0051 0.0038 2.7114 0 -394.4027628 1.987E-9 4.232E-4 3.3294316,-0.4928932,-2.8365384,-7.3925491,-0.0001446,-0.0009981 C01 [X(C4H5N3O1)] -2.3442854 -0.0571701 -0.0004258 @ -0.000710535 -0.000116643 -0.000118971 0.000876065 0.000763247 -0.000074489 -0.001020438 0.000075250 -0.000013991 -0.000095921 -0.000153401 0.000007764 0.000366517 0.000905750 -0.000040176 -0.000759147 0.000127269 -0.000076684 0.000466515 -0.000354347 0.000301566 0.000840885 -0.001029701 0.000012624 0.000217916 -0.000125737 -0.000003444 -0.000014366 0.000104044 0.000001760 -0.000221019 -0.000282268 -0.000001170 -0.000040105 -0.000103233 -0.000002317 0.000093631 0.000189768 0.000007528 106.06230000000001 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000270901 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.06230000000001 0 1 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9367.inp" -scrdir="/scratch/" chk=000270901-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 000270901 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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| 0.001077 0.000431 0.006204 0.001880 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.268396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.0160152045 90 212 90 29 29 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 0 106.06230000000001 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.337867 0.000000 3.627448 1.364315 0.000000 4.887124 4.123384 3.682272 0.000000 3.683959 2.742065 2.457019 1.384459 0.000000 2.443767 2.410446 2.854508 2.450980 1.400807 0.000000 1.269983 1.440770 2.518524 3.770801 2.482903 1.448832 0.000000 4.103843 2.295637 1.336195 2.439927 1.455226 2.451882 2.841441 0.000000 2.723579 3.403781 3.948283 2.748187 2.186058 1.093973 2.174691 3.464955 0.000000 5.195566 3.270906 2.056223 2.702310 2.232269 3.455278 3.935416 1.094675 4.394627 0.000000 2.525476 1.024056 2.028579 5.146607 3.766009 3.338726 2.109820 3.203136 4.249850 4.075665 0.000000 5.084773 4.765908 4.535622 1.016847 2.095382 2.689615 4.128303 3.374048 2.562499 3.717597 5.782518 0.000000 5.761213 4.685848 3.967413 1.016505 2.097918 3.367123 4.579941 2.633473 3.759134 2.461563 5.686171 1.744779 0.000000 C4H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:6,8,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,8.1/rA:13O1NN2NC3C3C3C3HHHHH/rB:;s2;;s4;s5;s1s2s6;s3s5;s6;s8;s2;s4;s4;/rC:;;;;;;;;;;;;; 3.8379802 1.8294091 1.2388837 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= 1711 NPrTT= 8961 LenC2= 1667 LenP2D= 6427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.81D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -394.227803267801 -393.536467763458 0.691335504343 -394.063435208636 -0.526967445178 -394.361215310001 -0.297780101365 -394.371417263532 -0.010201953531 -394.399909026747 -0.028491763215 -394.402424365959 -0.002515339211 -394.402722601015 -0.000298235056 -394.402740106494 -0.000017505479 -394.402747619166 -0.000007512672 -394.402747977381 -0.000000358215 -394.402763878674 -0.000015901293 -394.402763907424 -0.000000028751 -394.402763905850 0.000000001574 -394.402763927672 -0.000000021822 -394.402763931373 -0.000000003701 -394.402763931377 -0.000000000004 -394.402763931385 -0.000000000008 -394.402763931386 -0.000000000001 -394.402763931 19 3.926229951008e+02 -1.615470461426e+03 4.814286871897e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 402653184 MDV= 394222521 LenX= 394222521 LenY= 394213980 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= 4095 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9328177. 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= 4095 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= 4.21D-15 2.38D-09 XBig12= 3.16D+02 1.19D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 8.50D+01 1.98D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 7.69D-01 1.16D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 4.20D-04 3.92D-03. 30 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 1.30D-07 5.70D-05. 7 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 1.50D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 2.45D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 195 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.148 3.559 69.943 -0.003 0.004 29.087 244.792 20.632 145.544 -0.023 0.006 41.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT187.700S 2018-03-16T11:24:18.000+01:00 -18.72385 -14.07071 -14.06356 -14.04142 -10.00090 -9.98814 -9.95459 -9.91598 -0.96982 -0.91911 -0.87242 -0.76959 -0.72692 -0.62156 -0.59900 -0.52977 -0.51367 -0.48307 -0.45148 -0.40854 -0.40374 -0.37774 -0.34514 -0.34106 -0.31938 -0.26061 -0.22618 -0.19864 -0.19717 -0.08728 -0.03237 0.03265 0.07042 0.07360 0.08148 0.10660 0.12583 0.13968 0.16096 0.19416 0.21791 0.24980 0.26065 0.26233 0.27261 0.31204 0.31765 0.33488 0.34229 0.36815 0.39170 0.41106 0.41678 0.43024 0.44231 0.46560 0.48193 0.50899 0.51228 0.53177 0.59483 0.61583 0.62091 0.64478 0.71674 0.77441 0.77751 0.80090 0.83412 0.84448 0.88550 0.89431 0.94954 0.95480 1.03819 1.09673 1.16340 1.26231 1.30006 1.38378 1.43744 1.71058 22.26849 22.50003 22.57688 22.67648 31.38466 31.45888 31.48058 41.57651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.290778 -0.409886 0.057804 -0.658813 0.438999 -0.420691 0.219259 -0.418170 0.252423 0.241512 0.350959 0.322371 0.315010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N N C C C C -0.290778 -0.058926 0.057804 -0.021432 0.438999 -0.168268 0.219259 -0.176658 0.00000 2.34208138e+00 1.15903220e-01 -4.25563277e-04 1.02147503e+02 3.55916098e+00 6.99428479e+01 -3.26992830e-03 4.23278023e-03 2.90865585e+01 -10.3471 -4.5470 -0.0007 -0.0006 -0.0006 10.5603 174.2798 193.1282 322.9097 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 174.2791 193.1280 322.9097 402.8613 429.1670 459.7458 465.9893 504.5142 541.4449 649.2929 700.4378 717.0419 742.1245 831.4612 835.8251 919.4370 981.3244 1042.3706 1114.3302 1226.8827 1261.4446 1333.9569 1384.2129 1441.9452 1512.0885 1590.0000 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