Gaussian 09 GINC-KIMIK2063 CBGUSER 000179212 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 110.051 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8653.inp" -scrdir="/scratch/" chk=000179212.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 000179212 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 3 3 3 4 4 5 5 5 8 8 8 6 7 4 6 8 7 9 6 7 10 11 12 13 1.2065 1.2056 1.4124 1.4174 1.466 1.4188 1.0095 1.4354 1.432 1.0142 1.1048 1.1048 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 6 3 3 7 6 6 7 1 1 3 2 2 4 3 3 3 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 8 8 7 9 9 7 10 10 3 5 5 4 5 5 11 12 13 12 13 13 109.7589 121.5412 128.6991 109.6524 121.3971 128.9504 111.3937 124.1612 124.445 127.2164 128.2336 104.5499 126.6285 128.7264 104.6449 111.4349 111.4788 108.2652 109.366 108.0849 108.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 6 6 8 8 4 4 8 8 4 4 4 6 6 6 3 3 9 9 7 7 10 10 6 6 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 7 9 7 9 1 5 1 5 11 12 13 11 12 13 2 5 2 5 1 3 1 3 2 4 2 4 0.1035 -179.9765 179.8048 -0.2753 179.8935 -0.0448 0.2197 -179.7186 61.4072 -61.0934 -179.8577 -118.9531 118.5463 -0.218 -179.988 -0.1152 0.0998 179.9727 -179.9662 -0.0288 0.0243 179.9618 179.9581 0.0889 -0.0324 -179.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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= 1660 LenP2D= 6382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.09D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01079 0.01239 0.01247 0.01285 0.01355 0.01362 0.04882 0.07176 0.07811 0.13831 0.15991 0.16024 0.16037 0.16271 0.20330 0.23849 0.24811 0.25007 0.29299 0.32238 0.33150 0.33153 0.35769 0.36213 0.38305 0.40374 0.41896 0.44583 0.45748 0.47221 0.62074 1.01658 RFO step: Lambda=-1.42462979D-05. 1 2 3 0.00241568 0.00000703 0.00000000 0.00000667 0.00000398 0.00000398 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 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.37832 2.37390 2.68645 2.64592 2.74381 2.64319 1.91976 2.68097 2.68028 1.92167 2.09062 2.09069 2.08377 1.90344 2.15820 2.22153 1.93100 2.14086 2.21132 1.98001 2.14920 2.15398 2.21993 2.25046 1.81276 2.23324 2.25236 1.79755 1.94848 1.94882 1.85709 1.91265 1.89735 1.89742 0.00199 3.13854 3.13750 -0.00914 3.13589 0.00228 0.00066 -3.13295 1.07650 -1.07140 -3.13918 -2.07232 2.06296 -0.00481 -3.13913 -0.00529 0.00776 -3.14158 -3.13934 -0.00592 0.00382 3.13724 3.14074 0.00702 -0.00242 -3.13614 -0.00156 -0.00149 -0.00014 0.00062 0.00007 0.00081 0.00032 0.00070 0.00042 0.00036 0.00009 0.00007 -0.00039 0.00007 -0.00024 0.00017 0.00019 -0.00020 0.00001 0.00004 0.00005 -0.00009 0.00013 -0.00002 -0.00011 0.00018 0.00001 -0.00019 0.00016 0.00005 -0.00027 -0.00002 0.00003 0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00021 -0.00019 0.00019 -0.00021 0.00005 -0.00008 0.00000 0.00007 -0.00006 0.00003 -0.00022 0.00019 -0.00016 0.00024 -0.00008 0.00032 -0.00015 0.00025 0.00009 -0.00032 0.00016 -0.00025 -0.00232 -0.00189 -0.00078 0.00096 -0.00022 0.00229 0.00081 0.00261 0.00066 0.00092 0.00027 0.00027 -0.00095 0.00076 -0.00328 0.00253 0.00072 -0.00210 0.00138 0.00088 -0.00043 -0.00045 0.00185 -0.00069 -0.00116 0.00120 0.00000 -0.00120 0.00048 0.00025 0.00001 0.00019 -0.00048 -0.00051 -0.00026 0.00027 0.00047 0.00100 0.00417 -0.00357 0.00343 -0.00431 0.00006 -0.00073 -0.00025 0.00091 0.00012 0.00060 -0.00377 0.00395 -0.00432 0.00340 -0.00153 0.00640 -0.00304 0.00489 0.00135 -0.00649 0.00286 -0.00497 -0.00037 -0.00053 0.00027 0.00043 0.00036 0.00001 -0.00020 -0.00010 0.00050 -0.00019 -0.00002 -0.00003 -0.00002 -0.00015 0.00103 -0.00088 0.00002 0.00043 -0.00046 -0.00018 0.00033 -0.00015 -0.00065 0.00046 0.00019 -0.00032 0.00020 0.00012 0.00013 0.00014 -0.00081 0.00018 0.00016 0.00017 0.00015 -0.00100 -0.00020 -0.00135 -0.00021 -0.00010 0.00015 0.00025 0.00036 -0.00007 0.00014 -0.00004 -0.00048 -0.00027 -0.00028 -0.00012 0.00092 0.00108 0.00014 0.00003 0.00015 0.00004 0.00021 0.00006 0.00021 0.00005 -0.00269 -0.00243 -0.00050 0.00139 0.00014 0.00230 0.00060 0.00251 0.00116 0.00074 0.00025 0.00024 -0.00097 0.00061 -0.00225 0.00164 0.00074 -0.00167 0.00092 0.00070 -0.00010 -0.00060 0.00121 -0.00022 -0.00096 0.00089 0.00020 -0.00107 0.00061 0.00039 -0.00080 0.00038 -0.00032 -0.00034 -0.00011 -0.00073 0.00027 -0.00035 0.00396 -0.00367 0.00358 -0.00405 0.00042 -0.00080 -0.00011 0.00087 -0.00036 0.00033 -0.00405 0.00383 -0.00339 0.00449 -0.00139 0.00643 -0.00289 0.00493 0.00156 -0.00644 0.00307 -0.00493 2.37563 2.37148 2.68594 2.64731 2.74395 2.64549 1.92036 2.68348 2.68144 1.92241 2.09086 2.09093 2.08279 1.90405 2.15595 2.22318 1.93173 2.13920 2.21224 1.98071 2.14910 2.15338 2.22114 2.25024 1.81180 2.23414 2.25256 1.79648 1.94909 1.94921 1.85629 1.91303 1.89703 1.89708 0.00188 3.13781 3.13777 -0.00949 3.13984 -0.00140 0.00424 -3.13700 1.07692 -1.07220 -3.13929 -2.07145 2.06261 -0.00448 3.14001 -0.00146 0.00437 -3.13710 -3.14072 0.00051 0.00093 -3.14102 -3.14088 0.00058 0.00065 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001563 0.000364 0.009074 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556277e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 5 5 5 8 8 8 6 7 4 6 8 7 9 6 7 10 11 12 13 1.2586 1.2562 1.4216 1.4002 1.452 1.3987 1.0159 1.4187 1.4183 1.0169 1.1063 1.1063 1.1027 -DE/DX = -0.0016|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 6 3 3 7 6 6 7 1 1 3 2 2 4 3 3 3 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 8 8 7 9 9 7 10 10 3 5 5 4 5 5 11 12 13 12 13 13 109.0589 123.6556 127.2844 110.6379 122.6623 126.6991 113.4463 123.14 123.4137 127.1928 128.942 103.8634 127.9555 129.0507 102.9921 111.6398 111.6591 106.4034 109.5868 108.7101 108.7142 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 6 6 8 8 4 4 8 8 4 4 4 6 6 6 3 3 9 9 7 7 10 10 6 6 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 9 7 9 1 5 1 5 11 12 13 11 12 13 2 5 2 5 1 3 1 3 2 4 2 0.1142 179.8251 179.7656 -0.5235 179.673 0.1305 0.0377 -179.5048 61.6789 -61.3868 -179.8617 -118.7352 118.1991 -0.2759 180.141 -0.3031 0.4446 -179.9995 -179.8706 -0.3392 0.2189 -180.2497 -180.049 0.402 -0.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.672748 0.000000 2.352353 3.479530 0.000000 3.483264 2.346781 1.412374 0.000000 2.379051 2.379968 2.256505 2.256305 0.000000 1.206549 3.539530 1.417418 2.314611 1.435430 0.000000 3.538021 1.205596 2.314204 1.418770 1.432015 2.368704 0.000000 3.069227 4.810516 1.465981 2.511995 3.698584 2.599330 3.706938 0.000000 4.390383 2.778696 2.121227 1.009538 3.247457 3.265772 2.198386 2.732825 0.000000 2.753783 2.761871 3.234796 3.235798 1.014238 2.173510 2.173096 4.645637 4.204303 0.000000 3.816184 5.130308 2.133914 2.850670 4.287930 3.313322 4.120028 1.104845 2.832176 5.245970 0.000000 3.814438 5.127306 2.134451 2.849254 4.284936 3.311690 4.117660 1.104840 2.831740 5.242219 1.803028 0.000000 2.699023 5.577966 2.098551 3.408661 4.045816 2.700847 4.404578 1.110863 3.788681 4.873184 1.793513 1.793538 0.000000 3.7375105 1.8380932 1.2420566 -10.04779 -10.04425 -9.96163 -1.02496 -0.99205 -0.95654 -0.85780 -0.78793 -0.68243 -0.61669 -0.57283 -0.52903 -0.48867 -0.45899 -0.45784 -0.40666 -0.39475 -0.37675 -0.37438 -0.36608 -0.30871 -0.25754 -0.25228 -0.23222 -0.18964 -0.01415 0.01259 0.02916 0.04403 0.06420 0.08376 0.09989 0.12645 0.14391 0.15268 0.18529 0.19742 0.19979 0.21481 0.24167 0.26107 0.27004 0.28291 0.30611 0.33657 0.34151 0.35857 0.42164 0.47432 0.51394 0.52958 0.55115 0.55885 0.57995 0.59108 0.59308 0.66657 0.75282 0.75398 0.76343 0.78479 0.79349 0.83401 0.84298 0.87819 0.90428 0.91465 1.03383 1.04465 1.05139 1.08265 1.19217 1.24608 1.34420 1.40387 1.62163 1.64558 22.31968 22.39589 22.50704 31.37383 31.43582 31.45960 41.52617 41.53628 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|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 -18.75151 -18.75145 -14.08355 -14.07644 -14.05068 -10.04779 -10.04425 -9.96163 -1.02496 -0.99205 -0.95654 -0.85780 -0.78793 -0.68243 -0.61669 -0.57283 -0.52903 -0.48867 -0.45899 -0.45784 -0.40666 -0.39475 -0.37675 -0.37438 -0.36608 -0.30871 -0.25754 -0.25228 -0.23222 -0.18964 -0.01415 0.01259 0.02916 0.04403 0.06420 0.08376 0.09989 0.12645 0.14391 0.15268 0.18529 0.19742 0.19979 0.21481 0.24167 0.26107 0.27004 0.28291 0.30611 0.33657 0.34151 0.35857 0.42164 0.47432 0.51394 0.52958 0.55115 0.55885 0.57995 0.59108 0.59308 0.66657 0.75282 0.75398 0.76343 0.78479 0.79349 0.83401 0.84298 0.87819 0.90428 0.91465 1.03383 1.04465 1.05139 1.08265 1.19217 1.24608 1.34420 1.40387 1.62163 1.64558 22.31968 22.39589 22.50704 31.37383 31.43582 31.45960 41.52617 41.53628 0.00807 0.58049 0.00000 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-0.04183 0.41637 0.07871 -0.18677 0.34158 0.50311 -0.03919 -0.70904 0.21801 -0.11193 -0.12200 -0.13243 0.11288 0.12890 -0.30210 0.40094 -0.00809 -0.03764 0.18427 0.25179 -0.68013 0.03046 -0.90259 -0.18052 -1.24221 0.15111 -0.58640 -1.91989 -0.41901 -0.66457 0.01630 -0.57046 -0.20699 -0.19171 0.05016 -0.03261 -0.01420 -0.02466 0.03174 -0.18213 0.01779 -0.00830 0.00260 -0.00197 0.00101 0.00000 0.00006 -0.00012 -0.00005 -0.00010 -0.00016 -0.00010 -0.00040 0.00462 -0.00198 -0.00751 -0.01444 -0.04466 0.08110 -0.06863 -0.06124 0.00524 -0.00630 -0.00181 -0.10161 -0.00033 -0.20710 -0.17083 -0.00814 -0.00070 0.00010 0.02101 0.00003 0.01678 -0.00006 -0.00004 -0.00035 0.07190 0.03288 0.01867 -0.00210 0.09743 0.11708 -0.06903 0.00080 -0.03898 0.06262 0.00037 -0.07330 -0.05603 -0.00792 -0.00034 0.02839 0.01636 0.03130 0.00001 0.04223 -0.10962 -0.00035 0.04627 -0.08192 0.00038 0.01484 -0.01682 -0.08641 -0.00434 0.10196 0.13906 0.00034 -0.12959 0.23295 0.00011 0.08314 -0.03807 -0.06432 0.08058 0.22146 0.00396 0.36004 -1.26331 0.09536 -0.31574 -0.48202 0.03631 0.10198 0.04691 -0.03697 0.01053 -0.00055 0.02008 0.00776 0.00509 0.00287 0.00263 -0.00286 -0.00004 -0.00014 -0.00060 -0.00027 0.00025 0.00012 -0.00048 0.00332 0.00465 -0.00019 0.00358 -0.00120 0.00651 0.01244 -0.00081 -0.01720 0.00198 0.01495 -0.00126 -0.07332 -0.00025 -0.11739 -0.10787 -0.00959 -0.00041 0.00015 0.05686 0.00003 -0.01255 -0.00023 -0.00048 -0.00310 0.63575 0.05937 -0.50499 -0.27145 0.89939 1.11875 -1.00760 0.01135 -0.11929 0.19712 -0.00051 -1.24543 -0.28238 0.00392 -0.00357 0.17932 0.44164 0.48556 0.00050 -0.06958 -0.40898 -0.00180 0.20773 -0.87447 0.00556 -0.44775 -0.56534 -0.58450 -0.02670 0.05092 -0.15692 -0.00738 0.22749 -0.76011 -0.00143 -0.77262 0.14528 -0.70874 0.20577 -0.83030 -0.01168 -0.04238 2.25316 -0.09165 0.99147 0.04113 -0.16558 0.02919 -0.06654 0.09103 -0.00439 0.00828 -0.15696 0.03626 -0.02050 0.01684 -0.00517 0.01545 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 N 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 O 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 N 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 1.13242 0.85927 0.97123 0.82502 1.14408 1.18900 1.08779 0.29332 0.33808 0.38170 1.13243 0.85926 0.97263 0.82057 1.05583 1.28327 1.08065 0.20343 0.42653 0.37713 1.15915 0.83121 0.82261 0.68355 0.86888 0.95003 1.25103 0.01607 0.06780 0.43870 1.15913 0.83123 0.82642 0.71438 0.86143 0.99093 1.24995 0.04724 0.16354 0.49456 1.15915 0.83120 0.82590 0.72084 0.95790 0.98385 1.17967 0.11360 0.21638 0.49275 1.17438 0.81455 0.78877 0.06724 0.86457 0.85305 0.81919 0.09493 0.10648 0.15333 1.17440 0.81454 0.78932 0.08097 0.88369 0.83414 0.81338 0.05851 0.15352 0.15101 1.17423 0.81448 0.73384 0.70552 0.83740 0.89746 0.96241 0.13506 0.16763 0.19590 0.48677 0.17465 0.48217 0.15779 0.51027 0.24927 0.51025 0.24932 0.49898 0.22387 -1.8179 3.3939 0.0027 3.8502 -58.2847 -38.3317 -46.5821 -9.6608 -0.0141 -0.0093 -10.5519 9.4011 1.1507 -9.6608 -0.0141 -0.0093 -31.7842 6.8028 0.0686 16.7973 10.4175 0.0078 1.9186 -1.5275 0.0342 -0.0084 -791.4074 -321.7535 -48.8290 -22.0335 -0.2063 -12.4692 -0.0907 -0.1355 0.0059 -177.9109 -122.2808 -69.3480 -0.0299 -0.0240 3.5994 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.767220 0.000000 2.382203 3.539536 0.000000 3.520847 2.386606 1.421606 0.000000 2.416859 2.415532 2.219258 2.204566 0.000000 1.258555 3.589126 1.400163 2.298121 1.418707 0.000000 3.590893 1.256216 2.319280 1.398718 1.418341 2.371854 0.000000 3.044346 4.869868 1.451961 2.533185 3.643707 2.555718 3.705736 0.000000 4.442273 2.784040 2.147519 1.015895 3.198295 3.261480 2.164903 2.796972 0.000000 2.768614 2.772657 3.197592 3.185691 1.016906 2.150402 2.152743 4.586959 4.153646 0.000000 3.793846 5.203191 2.125282 2.883388 4.243219 3.276264 4.130184 1.106306 2.909495 5.198738 0.000000 3.789141 5.198822 2.125551 2.881812 4.237358 3.273639 4.127206 1.106347 2.911280 5.190795 1.807912 0.000000 2.604696 5.594039 2.056300 3.395776 3.946140 2.612147 4.362213 1.102681 3.827720 4.762206 1.795121 1.795200 0.000000 3.8302553 1.7845955 1.2271296 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= 88 88 88 88 88 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= 1711 NPrTT= 8961 LenC2= 1661 LenP2D= 6380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.02D-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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -431.255505334559 -430.838845176859 0.416660157700 -431.231722253036 -0.392877076176 -431.502075680287 -0.270353427251 -431.502761383679 -0.000685703392 -431.503402335269 -0.000640951590 -431.503537757595 -0.000135422327 -431.503555136537 -0.000017378941 -431.503556706206 -0.000001569670 -431.503566814844 -0.000010108637 -431.503566681365 0.000000133478 -431.503566881138 -0.000000199772 -431.503566895314 -0.000000014176 -431.503566903713 -0.000000008399 -431.503566903829 -0.000000000116 -431.503566903848 -0.000000000019 -431.503566903847 0.000000000001 -431.503566904 17 4.299416031687e+02 -1.763874500480e+03 5.257679665016e+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. -7.15232859e-01 1.33528177e+00 1.06087575e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 7 6 6 6 1 1 1 1 1 -0.057776743 -0.045072611 -0.000018966 0.073318756 0.003526700 0.000004517 -0.011097245 -0.003806487 0.000015712 0.002545609 -0.021653312 -0.000045106 -0.010106526 0.027546547 -0.000187109 0.052914228 0.044093219 0.000141111 -0.062877473 0.000363281 0.000228535 -0.000818415 -0.009616639 -0.000095427 0.005083651 0.004542547 -0.000047366 0.001006162 -0.001893346 -0.000027498 0.000653829 0.000502570 -0.001354483 0.000705431 0.000477173 0.001393756 0.006448735 0.000990358 -0.000007674 0.073318756 0.023271883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -431.511981649698 -431.512098094939 -0.000116445241 -431.512068244270 0.000029850670 -431.512101846374 -0.000033602104 -431.512103025147 -0.000001178773 -431.512133500785 -0.000030475638 -431.512133541975 -0.000000041190 -431.512133537223 0.000000004752 -431.512133565342 -0.000000028119 -431.512133566918 -0.000000001576 -431.512133566958 -0.000000000040 -431.512133566976 -0.000000000018 -431.512133566974 0.000000000003 -431.512133567 13 4.297257872361e+02 -1.760732238955e+03 5.242723839102e+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. (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 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 -18.752068 -18.751037 -14.093851 -14.087061 -14.057885 -10.051483 -10.047546 -9.963585 -1.026059 -0.964309 -0.940575 -0.865155 -0.802328 -0.689939 -0.626197 -0.583065 -0.537111 -0.487374 -0.465090 -0.462340 -0.408615 -0.397748 -0.375843 -0.372322 -0.355573 -0.310277 -0.250258 -0.249246 -0.228432 -0.198447 -0.026182 0.004198 0.023579 0.034924 0.063877 0.082120 0.096604 0.123583 0.133394 0.150651 0.183427 0.190406 0.197265 0.207976 0.234991 0.256726 0.268961 0.288249 0.313015 0.341136 0.343741 0.361797 0.421579 0.469114 0.470870 0.510795 0.543767 0.550027 0.563885 0.589055 0.597009 0.664204 0.751158 0.754512 0.759489 0.774452 0.787572 0.828932 0.837471 0.872299 0.893030 0.904811 1.028905 1.031880 1.057960 1.090452 1.177410 1.236136 1.339444 1.401575 1.631833 1.647453 22.307869 22.385431 22.504999 31.368965 31.429562 31.447727 41.527463 41.532641 29.118007 29.118054 22.046532 22.045789 22.044165 15.959911 15.959524 15.957676 1.952317 2.582030 2.547727 2.136213 2.156438 1.668381 1.740195 1.833589 1.620206 1.668424 1.204195 1.656422 1.166725 1.494741 2.193933 2.511079 1.622356 1.725100 2.151524 2.352719 2.447701 2.181219 2.363289 2.419956 2.005714 1.949376 1.469012 1.649407 1.461256 1.210548 2.064400 0.979507 2.336161 1.316462 1.374637 2.004139 1.759432 1.724252 1.145568 1.341643 2.619737 2.051994 1.256086 3.591460 2.518887 2.050685 3.470283 2.881286 2.642289 2.173432 2.281142 2.158659 1.975860 2.751904 2.555220 2.632674 2.605984 2.800899 2.670642 3.032064 2.705430 2.917789 2.963824 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0.42996 -0.00934 -1.14375 -0.12659 0.05666 -0.00845 0.27393 0.52520 0.59740 0.02092 -0.07239 -0.40863 -0.00057 0.18306 -0.90005 0.38791 0.01030 -0.65087 0.00582 0.44802 0.12069 -0.30737 -0.01176 0.00232 -0.68132 0.00202 -0.55869 0.44164 -0.65800 -0.76352 -0.42133 -0.37670 0.07558 2.24711 0.28876 1.13474 0.11569 -0.18784 -0.02067 -0.03291 0.07639 -0.00717 0.00503 -0.16210 0.03607 -0.02518 0.01599 -0.00072 0.01650 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 N 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 O 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 N 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 1.13253 0.85919 0.97474 0.85066 1.11322 1.17348 1.09208 0.31029 0.35880 0.40076 1.13254 0.85918 0.97650 0.84598 1.00929 1.28189 1.08616 0.22023 0.44448 0.39544 1.15915 0.83118 0.82569 0.67243 0.87018 0.95983 1.24449 0.01689 0.05989 0.42973 1.15914 0.83122 0.82832 0.70993 0.85997 0.99868 1.24290 0.04490 0.16315 0.48336 1.15913 0.83119 0.82770 0.71340 0.96111 0.99473 1.17509 0.09310 0.21390 0.48136 1.17442 0.81455 0.78972 0.08113 0.85830 0.84610 0.81364 0.08987 0.10575 0.16123 1.17443 0.81455 0.79016 0.09525 0.87826 0.82664 0.80798 0.04736 0.16528 0.15861 1.17421 0.81448 0.73470 0.70306 0.83237 0.91107 0.96355 0.12549 0.16471 0.19742 0.48320 0.17202 0.48133 0.15418 0.50936 0.25013 0.50929 0.25003 0.50087 0.21611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C H H H H H -0.265756 -0.251680 -0.069467 -0.321577 -0.450714 0.265294 0.241483 -0.621049 0.344772 0.364491 0.240504 0.240680 0.283020 0.00000 -7.47219242e-01 1.45407633e+00 -5.50502262e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8992 3.6959 -0.0014 4.1553 -59.8584 -38.6239 -46.6681 -9.7111 -0.0196 -0.0290 -11.4749 9.7595 1.7154 -9.7111 -0.0196 -0.0290 -34.0273 7.2477 0.1452 17.2672 11.6170 0.0332 1.7357 -1.4911 0.0748 -0.0297 -825.9153 -316.1655 -49.0176 -25.3424 -0.2524 -14.5198 -0.2344 -0.1938 0.0127 -181.2051 -126.2353 -67.9997 -0.0630 -0.0259 2.0256 0 -431.5121336 3.914E-9 7.412E-4 -8.5313106,7.2559739,1.2753367,-7.2199881,-0.0145928,-0.0215527 C01 [X(C3H5N3O2)] -0.7472192 1.4540763 -0.0005505 @ 0.001260575 0.000921992 -0.000342676 -0.001486526 -0.000150674 -0.000346320 0.000031513 0.000398000 -0.000284781 -0.000772689 0.000061889 -0.000225729 0.000154106 -0.000077854 -0.000668062 -0.001999047 -0.001416501 0.001060854 0.002518430 -0.000067231 0.001081345 -0.000134441 0.000113824 -0.000084030 -0.000031470 0.000336382 -0.000097595 0.000187113 -0.000317175 -0.000115494 -0.000084857 0.000055562 -0.000064083 -0.000040748 0.000019456 0.000077021 0.000398043 0.000122329 0.000009549 110.051 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000179212 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.051 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18411.inp" -scrdir="/scratch/" chk=000179212-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 000179212 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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| 0.002519 0.000742 0.012871 0.003949 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.703437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 375.2219669449 90 212 90 30 30 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 0 110.051 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.767220 0.000000 2.382202 3.539535 0.000000 3.520847 2.386605 1.421606 0.000000 2.416858 2.415533 2.219257 2.204566 0.000000 1.258555 3.589125 1.400162 2.298121 1.418707 0.000000 3.590893 1.256216 2.319279 1.398717 1.418342 2.371854 0.000000 3.044346 4.869868 1.451962 2.533185 3.643707 2.555718 3.705736 0.000000 4.442272 2.784040 2.147519 1.015894 3.198295 3.261480 2.164903 2.796972 0.000000 2.768614 2.772657 3.197592 3.185691 1.016906 2.150402 2.152744 4.586960 4.153646 0.000000 3.793846 5.203190 2.125283 2.883388 4.243219 3.276264 4.130183 1.106306 2.909494 5.198738 0.000000 3.789140 5.198822 2.125552 2.881813 4.237358 3.273638 4.127206 1.106347 2.911280 5.190795 1.807911 0.000000 2.604696 5.594039 2.056300 3.395776 3.946139 2.612147 4.362213 1.102681 3.827719 4.762207 1.795121 1.795200 0.000000 C3H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:2.3,3.3,7.1,8.1/rA:13O1O1NNNC3C3CHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s5;s8;s8;s8;/rC:;;;;;;;;;;;;; 3.8302562 1.7845957 1.2271298 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= 1661 LenP2D= 6380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.02D-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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -431.250631847321 -430.612684271702 0.637947575619 -431.098792717828 -0.486108446126 -431.509387406911 -0.410594689083 -431.510219470228 -0.000832063317 -431.511701595781 -0.001482125553 -431.512091563871 -0.000389968090 -431.512131815295 -0.000040251424 -431.512134845666 -0.000003030371 -431.512135483000 -0.000000637333 -431.512131242244 0.000004240756 -431.512131289844 -0.000000047600 -431.512131278594 0.000000011250 -431.512131299926 -0.000000021332 -431.512131303799 -0.000000003873 -431.512131303832 -0.000000000033 -431.512131303848 -0.000000000016 -431.512131303849 -0.000000000001 -431.512131304 18 4.297258193965e+02 -1.760732405114e+03 5.242724874690e+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= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9327569. 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= 4.29D-15 2.38D-09 XBig12= 1.27D+02 7.02D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.29D-15 2.38D-09 XBig12= 6.91D+01 1.84D+00. 39 vectors produced by pass 2 Test12= 4.29D-15 2.38D-09 XBig12= 2.94D-01 9.45D-02. 39 vectors produced by pass 3 Test12= 4.29D-15 2.38D-09 XBig12= 1.53D-04 1.78D-03. 31 vectors produced by pass 4 Test12= 4.29D-15 2.38D-09 XBig12= 3.97D-08 3.44D-05. 5 vectors produced by pass 5 Test12= 4.29D-15 2.38D-09 XBig12= 4.66D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 4.29D-15 2.38D-09 XBig12= 5.10D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 194 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.530 1.719 63.157 -0.006 0.018 30.255 149.701 13.809 121.061 -0.033 0.073 43.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.900S Sun Oct 8 02:56:12 2017 -18.75206 -18.75104 -14.09386 -14.08706 -14.05788 -10.05148 -10.04755 -9.96359 -1.02606 -0.96431 -0.94057 -0.86515 -0.80233 -0.68994 -0.62620 -0.58306 -0.53711 -0.48737 -0.46509 -0.46234 -0.40861 -0.39775 -0.37584 -0.37232 -0.35557 -0.31028 -0.25026 -0.24924 -0.22843 -0.19845 -0.02618 0.00420 0.02358 0.03492 0.06388 0.08212 0.09660 0.12358 0.13340 0.15065 0.18342 0.19041 0.19726 0.20797 0.23500 0.25672 0.26895 0.28821 0.31301 0.34113 0.34373 0.36180 0.42156 0.46910 0.47088 0.51080 0.54377 0.55001 0.56388 0.58906 0.59701 0.66421 0.75119 0.75450 0.75949 0.77446 0.78756 0.82893 0.83745 0.87228 0.89303 0.90481 1.02889 1.03188 1.05795 1.09046 1.17741 1.23613 1.33943 1.40157 1.63183 1.64744 22.30787 22.38543 22.50501 31.36897 31.42957 31.44773 41.52747 41.53264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C H H H H H -0.265740 -0.251693 -0.069457 -0.321569 -0.450661 0.265246 0.241471 -0.621067 0.344777 0.364473 0.240508 0.240685 0.283028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N C C C -0.265740 -0.251693 -0.069457 0.023208 -0.086188 0.265246 0.241471 0.143154 0.00000 8.24526201e-01 -1.41167195e+00 -1.97853004e-04 7.75298440e+01 1.71947313e+00 6.31573699e+01 -5.76265782e-03 1.77642754e-02 3.02550661e+01 -244.7411 -19.0645 -10.2753 0.0005 0.0005 0.0010 10.5804 110.9154 178.9152 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 -244.7383 110.9148 178.9151 212.8621 261.3445 350.4687 354.0087 542.7185 594.3781 612.3509 655.1009 668.4714 716.8659 811.2694 978.1939 1020.9654 1102.9236 1130.3064 1241.1907 1264.8951 1297.8356 1319.4467 1413.6683 1449.3839 1469.8349 1495.8997 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