Gaussian 09 GINC-KIMIK2097 CBGUSER 000155149 EM64L-G09RevD.01 31-Aug-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 98.0403 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29691.inp" -scrdir="/scratch/" chk=000155149.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155149 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 14 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 6 6 6 7 5 5 6 7 7 11 12 8 9 10 1.2344 1.2359 1.4907 1.4569 1.3987 1.3822 1.0134 1.0148 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 11 2 3 3 3 8 8 9 1 1 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 6 7 7 11 12 12 3 8 9 10 9 10 10 3 4 4 118.6161 119.9057 121.4781 123.8288 120.2658 115.9054 113.5893 109.1151 111.1843 109.1068 108.695 110.0348 108.6958 123.5509 120.4692 115.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 7 7 7 5 5 6 6 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 8 9 10 8 9 10 1 4 1 4 1 3 1 3 0.0001 -179.9998 -60.1254 179.9975 60.125 119.8745 -0.0026 -119.8751 179.9959 -0.0226 -0.004 179.9775 -179.999 0.019 -0.0015 -179.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7183 LenC2= 1344 LenP2D= 5193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.56D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00937 0.01066 0.01703 0.01825 0.01926 0.01927 0.04237 0.07533 0.07798 0.13037 0.13834 0.16028 0.16102 0.16486 0.18204 0.23881 0.25213 0.26650 0.32820 0.34340 0.34455 0.34531 0.37696 0.42726 0.45263 0.45810 0.48265 0.52625 0.75762 0.85234 RFO step: Lambda=-6.96779397D-08. 1 2 0.00021327 0.00000007 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.37825 2.41666 2.63777 2.78115 2.75311 2.59238 1.92921 1.92126 2.08542 2.07660 2.08542 2.13258 2.03698 2.11362 2.09637 2.05937 2.12744 1.99303 1.91932 1.87432 1.91932 1.93165 1.88786 1.93166 2.09880 2.19920 1.98519 -0.00002 3.14155 -1.03857 3.14159 1.03856 2.10304 0.00001 -2.10302 -3.14146 -0.00011 0.00011 3.14147 3.14144 0.00010 -0.00010 -3.14144 -0.00006 -0.00006 -0.00002 0.00001 0.00013 -0.00003 -0.00001 0.00002 0.00001 0.00006 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00011 0.00008 -0.00026 0.00008 0.00018 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00010 -0.00013 -0.00006 0.00003 -0.00013 0.00003 0.00002 0.00002 0.00002 0.00000 0.00013 -0.00013 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00007 0.00007 -0.00001 0.00024 -0.00010 -0.00002 0.00003 -0.00001 0.00015 -0.00001 -0.00010 0.00008 0.00003 0.00007 0.00000 -0.00007 -0.00001 -0.00009 0.00007 -0.00010 0.00008 -0.00004 0.00008 -0.00018 0.00019 0.00000 0.00001 0.00005 0.00011 0.00002 -0.00006 0.00006 -0.00002 -0.00010 -0.00037 0.00035 -0.00034 0.00039 0.00046 -0.00032 0.00032 -0.00046 -0.00012 0.00001 -0.00019 0.00007 0.00042 -0.00008 -0.00002 0.00004 0.00001 0.00018 0.00001 -0.00008 0.00007 0.00001 0.00010 0.00009 -0.00020 -0.00008 -0.00006 -0.00006 -0.00007 0.00010 -0.00001 0.00010 -0.00018 0.00031 -0.00013 0.00003 0.00007 0.00007 0.00002 -0.00002 0.00003 -0.00002 -0.00006 -0.00036 0.00034 -0.00033 0.00038 0.00044 -0.00031 0.00031 -0.00044 2.37813 2.41667 2.63758 2.78122 2.75353 2.59230 1.92919 1.92131 2.08543 2.07678 2.08543 2.13250 2.03705 2.11363 2.09647 2.05947 2.12725 1.99296 1.91926 1.87426 1.91925 1.93176 1.88785 1.93175 2.09861 2.19951 1.98506 0.00001 -3.14156 -1.03850 -3.14158 1.03853 2.10307 -0.00001 -2.10308 3.14136 0.00024 -0.00021 -3.14134 -3.14131 -0.00021 0.00021 3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000031 0.000617 0.000213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.796705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 6 6 6 7 5 5 6 7 7 11 12 8 9 10 1.2585 1.2788 1.3958 1.4717 1.4569 1.3718 1.0209 1.0167 1.1036 1.0989 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 5 6 7 7 11 2 3 3 3 8 8 9 1 1 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 6 7 7 11 12 12 3 8 9 10 9 10 10 3 4 4 122.188 116.7106 121.1014 120.113 117.9935 121.8935 114.1923 109.9688 107.3906 109.969 110.6756 108.1664 110.6757 120.2521 126.0049 113.743 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 7 5 5 5 7 7 7 5 5 6 6 11 11 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 2 2 8 9 10 8 9 10 1 4 1 4 1 3 1 -0.0011 -180.0022 -59.5055 -180.0002 59.5049 120.4955 0.0008 -120.4941 180.0076 -0.0061 0.0065 -180.0071 -180.009 0.0056 -0.0058 -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 98.0403 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.604018 0.000000 2.321274 2.285668 0.000000 2.272563 3.976694 2.358060 0.000000 3.655490 1.235878 1.490747 2.747834 0.000000 2.849679 2.687094 1.456945 3.717570 2.534850 0.000000 1.234390 3.563106 1.398650 1.382208 2.501527 2.491392 0.000000 3.590633 2.660262 2.088997 4.320163 2.798310 1.094154 3.193760 0.000000 2.432935 3.767147 2.113995 3.958400 3.464651 1.093223 2.588160 1.777391 0.000000 3.590587 2.660146 2.088857 4.319815 2.798157 1.094108 3.193636 1.792900 1.777362 0.000000 3.201370 3.597200 2.592582 1.013412 2.385410 4.047557 2.120644 4.544474 4.519943 4.544097 0.000000 2.526585 4.990389 3.291681 1.014835 3.759472 4.563259 2.086710 5.190417 4.632684 5.190014 1.719164 0.000000 4.8242170 2.0789335 1.4665056 -10.05031 -9.94134 -1.10314 -0.99718 -0.88958 -0.83578 -0.68732 -0.64723 -0.54457 -0.51010 -0.48514 -0.45854 -0.44623 -0.40016 -0.38722 -0.38189 -0.37454 -0.36737 -0.25620 -0.24408 -0.24200 -0.22009 -0.13477 0.00059 0.03811 0.05777 0.09239 0.11177 0.11513 0.13995 0.16275 0.19511 0.21106 0.21284 0.22807 0.27383 0.30737 0.31223 0.32997 0.35337 0.42512 0.43717 0.44412 0.47136 0.49767 0.52530 0.54579 0.57811 0.59570 0.60651 0.65064 0.71018 0.76926 0.78063 0.79778 0.85186 0.91076 0.91909 0.96372 1.00302 1.04757 1.06463 1.08010 1.16343 1.31729 1.36263 1.62457 1.63120 22.32559 22.53323 31.25877 31.41601 31.43716 41.45258 41.52707 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 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 -18.82991 -18.75215 -14.14841 -14.08103 -14.02691 -10.05031 -9.94134 -1.10314 -0.99718 -0.88958 -0.83578 -0.68732 -0.64723 -0.54457 -0.51010 -0.48514 -0.45854 -0.44623 -0.40016 -0.38722 -0.38189 -0.37454 -0.36737 -0.25620 -0.24408 -0.24200 -0.22009 -0.13477 0.00059 0.03811 0.05777 0.09239 0.11177 0.11513 0.13995 0.16275 0.19511 0.21106 0.21284 0.22807 0.27383 0.30737 0.31223 0.32997 0.35337 0.42512 0.43717 0.44412 0.47136 0.49767 0.52530 0.54579 0.57811 0.59570 0.60651 0.65064 0.71018 0.76926 0.78063 0.79778 0.85186 0.91076 0.91909 0.96372 1.00302 1.04757 1.06463 1.08010 1.16343 1.31729 1.36263 1.62457 1.63120 22.32559 22.53323 31.25877 31.41601 31.43716 41.45258 41.52707 -0.00001 0.58055 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00315 -0.10077 0.06115 0.03035 0.00437 0.03107 0.02041 0.00926 0.02502 -0.00001 -0.00138 0.00002 -0.03722 0.00000 -0.04036 0.03480 0.00000 0.00009 0.00000 0.00031 0.00000 -0.00001 0.00752 -0.01135 -0.01903 -0.00926 -0.00403 0.02218 0.00000 -0.00400 0.01761 0.00002 0.04660 0.01979 0.02026 -0.00003 0.00641 0.00639 -0.00346 -0.00002 0.01770 0.01416 -0.00002 -0.01615 -0.02078 -0.01328 0.00000 -0.01069 0.00000 0.00050 0.00000 -0.00151 -0.00382 0.00564 0.00641 -0.01017 -0.01615 -0.01599 -0.00646 0.00000 -0.00635 0.00005 0.01947 0.00447 0.05344 0.13949 -0.00614 0.00131 -0.00429 -0.00398 -0.00254 -0.25816 -1.71126 0.00000 0.45929 0.00002 0.00001 0.00002 -0.00004 0.00000 -0.00425 -0.13388 0.08157 0.04053 0.00588 0.04174 0.02746 0.01241 0.03364 -0.00001 -0.00193 0.00002 -0.04963 0.00001 -0.05409 0.04661 0.00000 0.00027 0.00000 0.00057 0.00000 -0.00001 0.01032 -0.01500 -0.02579 -0.01250 -0.00482 0.02954 0.00000 -0.00540 0.02292 0.00002 0.06100 0.02603 0.02734 -0.00004 0.00743 0.00785 -0.00525 -0.00002 0.02418 0.01901 -0.00003 -0.02577 -0.02799 -0.01842 -0.00001 -0.01160 0.00000 0.00083 0.00000 -0.00265 -0.00604 0.00904 0.01002 -0.01432 -0.02548 -0.02667 -0.00920 0.00000 -0.01162 0.00058 0.03264 0.00762 0.08962 0.23375 0.00196 -0.00037 0.00291 0.00274 0.00175 0.28068 1.86496 -0.00005 0.00866 -0.00014 -0.00006 -0.00019 0.00015 0.00006 0.01347 0.38773 -0.24073 -0.11999 -0.01763 -0.12671 -0.08424 -0.03647 -0.10123 0.00002 0.00741 -0.00006 0.14265 -0.00001 0.16144 -0.13816 0.00000 -0.00306 0.00000 -0.00421 0.00000 0.00002 -0.03296 0.03662 0.07531 0.03665 0.00011 -0.07215 0.00001 0.02030 -0.04490 -0.00005 -0.13309 -0.05693 -0.07659 0.00009 0.00705 -0.00264 0.03082 0.00008 -0.07583 -0.04896 0.00014 0.17435 0.07675 0.06684 0.00001 -0.04005 0.00001 -0.00599 0.00003 0.02448 0.03755 -0.06843 -0.06064 0.05247 0.17501 0.21388 0.04041 0.00002 0.11115 -0.01252 -0.27428 -0.06968 -0.77563 -2.02487 -0.00501 -0.00261 0.01055 0.00881 0.00702 -0.06329 -0.45271 0.00011 -0.00680 0.00010 -0.00017 0.00020 -0.00085 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-0.43204 -0.15695 0.58575 0.01433 1.03481 -0.00103 -0.01418 0.10337 -0.52027 -0.05334 0.27024 0.07716 0.00683 0.00436 0.00374 -0.00440 -0.00016 0.01209 0.00334 0.00063 0.00018 -0.00010 0.00053 0.00069 0.00016 0.00125 -0.01517 -0.00240 0.00808 -0.00616 0.00362 -0.00574 -0.07331 -0.07065 -0.06571 0.00002 0.04303 0.00001 -0.00616 -0.00004 -0.09445 0.02656 0.00000 -0.06281 0.00000 0.11670 0.00003 0.00004 -0.38472 -0.32385 -1.33744 -0.14270 1.27543 0.09786 -0.00026 -0.53760 -0.70754 -0.00055 -0.14655 -0.81103 0.45240 -0.00054 0.63579 0.09218 -0.35804 -0.00003 -0.22807 -0.19611 0.00003 -0.89110 0.88305 0.44045 0.00044 -0.14130 0.00038 -0.13650 0.00035 0.51698 2.07975 0.68066 0.75376 0.69311 -1.50847 0.98990 -0.83623 0.00031 0.24085 0.07310 0.63057 -0.33751 -0.47139 0.12606 -0.01374 -0.04298 -0.03016 -0.04652 -0.01212 -0.05506 0.01184 0.00003 -0.00001 -0.00013 -0.00015 0.00015 -0.00008 -0.00023 0.00122 0.02260 0.01465 0.11665 0.04649 -0.06992 -0.11070 0.10056 0.15135 -0.00006 -0.17016 0.00000 -0.00212 -0.00001 0.01818 -0.04190 0.00001 0.00900 -0.00001 0.01033 0.00000 -0.00007 -0.03965 -0.12964 0.03327 0.05866 -0.07072 -0.05691 -0.00001 -0.01933 -0.00004 0.00000 -0.09177 -0.11118 0.11006 -0.00011 0.10144 0.03524 -0.05123 0.00001 0.04106 -0.20473 -0.00004 -0.03734 -0.01621 -0.10213 0.00006 -0.09162 0.00001 -0.11950 0.00015 -0.04213 0.34184 0.17837 -0.38520 -0.77206 0.36219 -0.29130 -0.71792 0.00068 -0.22531 -0.00573 -0.61750 0.32046 -0.05303 0.03329 0.00565 0.00910 0.00716 0.00267 -0.01188 -0.00344 -0.00128 0.00067 -0.00010 0.00012 0.00047 0.00059 0.00033 0.00063 -0.01216 0.01101 -0.01094 0.00683 0.00047 -0.03513 -0.05232 0.04174 0.05501 -0.00004 -0.12811 -0.00001 0.02098 -0.00002 0.02443 -0.04513 0.00002 0.03792 -0.00001 0.02958 0.00002 -0.00032 -0.21924 -1.13288 0.06570 0.88662 -1.26396 -0.80464 -0.00030 -0.40322 -0.23257 -0.00016 0.26625 -0.58234 0.56571 -0.00062 0.48626 0.40791 -0.09414 -0.00022 0.35217 -0.14072 -0.00029 -0.16817 -0.04606 -0.33167 0.00009 -0.35652 -0.00015 -0.05346 0.00004 -0.72971 -1.95847 -1.01746 0.22721 1.38716 0.01995 1.08281 -0.46662 0.00070 -0.06846 -0.10897 0.79882 -0.10786 -0.59941 0.14705 -0.01849 -0.02999 -0.03005 -0.03513 -0.01206 -0.05553 0.00171 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13247 0.85924 0.97291 0.83685 1.14021 1.20449 1.05617 0.31203 0.35593 0.38528 1.13269 0.85889 0.99265 0.91826 1.00573 1.33402 0.97524 0.20799 0.40663 0.35258 1.15944 0.83077 0.85156 0.69472 0.94766 0.94386 1.12057 0.08867 0.09007 0.42797 1.15907 0.83139 0.82345 0.71179 1.00313 0.95481 1.20240 0.23084 0.17077 0.54638 1.16060 0.82951 0.97214 0.86029 0.85410 1.03263 0.76838 0.00060 0.21807 0.23053 1.17417 0.81443 0.73533 0.68938 0.97820 0.77580 0.96823 0.19556 0.08654 0.20917 1.17444 0.81457 0.79999 0.08898 0.86137 0.87245 0.78775 0.07613 0.06717 0.14736 0.51007 0.23519 0.50334 0.21378 0.51009 0.23516 0.48899 0.17284 0.48856 0.16851 0.0629 -1.0818 0.0008 1.0836 -49.8096 -33.8521 -40.3097 -9.0282 0.0013 -0.0007 -8.4858 7.4717 1.0141 -9.0282 0.0013 -0.0007 9.6711 -10.7548 -0.0042 4.9383 -14.5999 0.0027 -4.2125 0.9992 0.0024 -0.0013 -625.1259 -265.3640 -41.7917 -34.0731 0.0111 -7.7197 -0.0082 -0.0020 0.0004 -132.3902 -99.3005 -60.0559 -0.0064 0.0068 5.8811 0 0 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.599581 0.000000 2.356661 2.246524 0.000000 2.344271 3.914787 2.369354 0.000000 3.582885 1.278840 1.395849 2.636657 0.000000 2.856404 2.705058 1.471722 3.741600 2.510580 0.000000 1.258517 3.566534 1.456885 1.371829 2.428794 2.550215 0.000000 3.615906 2.703094 2.119694 4.364399 2.819055 1.103555 3.272795 0.000000 2.344913 3.771745 2.083333 3.913323 3.382802 1.098892 2.560453 1.811557 0.000000 3.615830 2.703072 2.119697 4.364332 2.819054 1.103555 3.272789 1.787472 1.811558 0.000000 3.240238 3.429449 2.511340 1.020892 2.198516 3.981811 2.080722 4.495534 4.404909 4.495468 0.000000 2.591655 4.930138 3.303184 1.016688 3.651505 4.585657 2.055445 5.233855 4.581488 5.233746 1.781190 0.000000 4.7013571 2.1260609 1.4777895 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 1378 NPrTT= 7183 LenC2= 1344 LenP2D= 5194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.38D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -393.154873143401 -393.111225530305 0.043647613096 -393.020410321516 0.090815208789 -391.045400557651 1.975009763864 -391.045414758293 -0.000014200641 -391.065507365094 -0.020092606801 -392.202613014963 -1.137105649869 -384.596895675804 7.605717339159 -392.914049014193 -8.317153338388 -393.194876782514 -0.280827768321 -393.171642623176 0.023234159337 -393.343502559217 -0.171859936040 -393.389013984338 -0.045511425121 -393.396305019464 -0.007291035126 -393.397553786092 -0.001248766628 -393.397684802712 -0.000131016620 -393.397686857510 -0.000002054798 -393.397686972418 -0.000000114908 -393.397686982557 -0.000000010139 -393.397686984532 -0.000000001975 -393.397686984652 -0.000000000121 -393.397686984654 -0.000000000002 -393.397686985 22 3.920241124640e+02 -1.530124368635e+03 4.408568313694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192028. IVT= 38894 IEndB= 38894 NGot= 2818572288 MDV= 2813282975 LenX= 2813282975 LenY= 2813276134 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47466092e-02 -4.25620110e-01 3.12482083e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 7 6 6 1 1 1 1 1 0.024757874 0.037736983 -0.000013678 -0.027083038 0.013075055 0.000002329 -0.032396672 -0.002519387 -0.000017688 -0.007766908 -0.012416873 -0.000008846 0.046647592 -0.005825579 -0.000000843 -0.000137710 0.002984297 -0.000017775 0.007311708 -0.045500258 0.000039033 -0.006478664 0.002905600 -0.003317360 0.006650356 -0.002261081 -0.000001255 -0.006498532 0.002920631 0.003341916 -0.009299784 0.000884872 -0.000000468 0.004293779 0.008015739 -0.000005365 0.046647592 0.015720757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -393.406396420652 -393.406441060865 -0.000044640213 -393.406401914626 0.000039146239 -393.406452164432 -0.000050249805 -393.406456915305 -0.000004750873 -393.406457098885 -0.000000183580 -393.406457141871 -0.000000042986 -393.406457152073 -0.000000010202 -393.406457152301 -0.000000000228 -393.406457152329 -0.000000000028 -393.406457152331 -0.000000000002 -393.406457152 11 3.918067443434e+02 -1.529389285194e+03 4.406018784381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192028. IVT= 38894 IEndB= 38894 NGot= 2818572288 MDV= 2813282975 LenX= 2813282975 LenY= 2813276134 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= 3240 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 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 -18.807289 -18.764933 -14.136435 -14.094039 -14.042112 -10.060832 -9.945862 -1.071100 -0.990938 -0.897117 -0.850508 -0.702124 -0.642534 -0.545585 -0.521298 -0.478509 -0.458009 -0.451239 -0.393177 -0.384458 -0.380518 -0.370902 -0.354832 -0.260606 -0.254604 -0.248484 -0.211631 -0.127116 -0.016392 0.047979 0.069156 0.095940 0.106639 0.115586 0.126833 0.157080 0.184189 0.199449 0.212127 0.217656 0.253290 0.288394 0.307457 0.322356 0.350014 0.426704 0.437295 0.439150 0.462590 0.492725 0.501296 0.541784 0.587368 0.592892 0.593920 0.660984 0.722911 0.761490 0.782991 0.793080 0.856049 0.905201 0.922116 0.965555 0.993368 1.049282 1.066618 1.100913 1.165156 1.320659 1.354720 1.624318 1.640361 22.308325 22.523175 31.266448 31.417667 31.421697 41.473316 41.515541 29.116864 29.117682 22.049207 22.044449 22.045784 15.960837 15.957075 2.455813 2.450199 2.397472 2.092813 1.862554 2.028555 1.697113 1.479658 2.117567 1.319522 1.883342 1.951031 1.578556 1.434108 1.829091 1.992510 2.105265 1.959900 2.422676 2.553730 2.510928 2.394197 1.632154 2.101590 2.245746 1.460959 1.904459 1.842378 0.916704 1.318068 2.208706 1.411560 1.676409 1.707579 2.399374 1.276352 2.524441 1.642913 2.359887 2.304333 1.952974 3.273270 2.058663 3.172493 2.239579 2.374414 2.108364 2.191192 2.494711 2.502955 2.636109 2.828520 2.835436 2.756452 2.933450 2.772085 2.819991 3.090245 2.526206 2.620292 2.753676 3.278258 3.388381 3.812838 5.097121 5.040746 57.398865 57.393827 80.093232 80.062908 80.072936 105.845642 105.846359 3.918067443434D+02 PT279.100S 2017-08-31T22:34:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C H H H H H -0.255591 -0.184674 -0.155273 -0.634042 0.073154 -0.626823 0.309783 0.254737 0.282874 0.254745 0.338172 0.342937 0.00000 -10.06083 -9.94586 -1.07110 -0.99094 -0.89712 -0.85051 -0.70212 -0.64253 -0.54558 -0.52130 -0.47851 -0.45801 -0.45124 -0.39318 -0.38446 -0.38052 -0.37090 -0.35483 -0.26061 -0.25460 -0.24848 -0.21163 -0.12712 -0.01639 0.04798 0.06916 0.09594 0.10664 0.11559 0.12683 0.15708 0.18419 0.19945 0.21213 0.21766 0.25329 0.28839 0.30746 0.32236 0.35001 0.42670 0.43730 0.43915 0.46259 0.49273 0.50130 0.54178 0.58737 0.59289 0.59392 0.66098 0.72291 0.76149 0.78299 0.79308 0.85605 0.90520 0.92212 0.96556 0.99337 1.04928 1.06662 1.10091 1.16516 1.32066 1.35472 1.62432 1.64036 22.30832 22.52317 31.26645 31.41767 31.42170 41.47332 41.51554 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 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 -18.80729 -18.76493 -14.13643 -14.09404 -14.04211 -10.06083 -9.94586 -1.07110 -0.99094 -0.89712 -0.85051 -0.70212 -0.64253 -0.54558 -0.52130 -0.47851 -0.45801 -0.45124 -0.39318 -0.38446 -0.38052 -0.37090 -0.35483 -0.26061 -0.25460 -0.24848 -0.21163 -0.12712 -0.01639 0.04798 0.06916 0.09594 0.10664 0.11559 0.12683 0.15708 0.18419 0.19945 0.21213 0.21766 0.25329 0.28839 0.30746 0.32236 0.35001 0.42670 0.43730 0.43915 0.46259 0.49273 0.50130 0.54178 0.58737 0.59289 0.59392 0.66098 0.72291 0.76149 0.78299 0.79308 0.85605 0.90520 0.92212 0.96556 0.99337 1.04928 1.06662 1.10091 1.16516 1.32066 1.35472 1.62432 1.64036 22.30832 22.52317 31.26645 31.41767 31.42170 41.47332 41.51554 -0.00001 0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00794 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1.34334 0.02577 -0.12524 1.09507 0.00013 -0.55929 -0.11967 -0.06904 0.83766 0.00870 -0.18419 -0.66919 -0.01879 -0.02826 -0.04141 -0.02149 -0.01017 -0.06109 0.00520 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13253 0.85918 0.97630 0.84930 1.15599 1.16691 1.05448 0.33301 0.34400 0.39074 1.13274 0.85887 0.99179 0.93196 0.95757 1.35461 0.98005 0.21917 0.44440 0.36831 1.15943 0.83078 0.85335 0.68779 0.94902 0.94546 1.11865 0.09641 0.07747 0.41612 1.15907 0.83138 0.82513 0.71590 1.01268 0.95547 1.19006 0.23007 0.16853 0.52895 1.16043 0.82971 0.95484 0.84407 0.86405 1.05822 0.78185 0.00355 0.21852 0.24275 1.17421 0.81444 0.73560 0.69584 0.98030 0.75725 0.96518 0.18899 0.08866 0.21278 1.17453 0.81456 0.80164 0.10442 0.83630 0.87081 0.77726 0.07810 0.06008 0.15460 0.50536 0.23717 0.50126 0.22278 0.50536 0.23717 0.47775 0.16318 0.48614 0.16664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C H H H H H -0.262460 -0.239486 -0.134498 -0.617234 0.042018 -0.613257 0.327721 0.257468 0.275957 0.257470 0.359076 0.347225 0.00000 3.42524388e-01 -4.02156041e-01 1.52157166e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8706 -1.0222 0.0000 1.3427 -50.5457 -34.1350 -40.4179 -10.0324 -0.0002 -0.0009 -8.8462 7.5646 1.2817 -10.0324 -0.0002 -0.0009 12.1168 -10.1849 -0.0121 4.2963 -13.0727 -0.0044 -4.3753 1.1102 -0.0022 -0.0025 -619.9708 -274.4058 -41.9852 -41.7607 -0.0078 -10.4103 -0.0079 -0.0100 -0.0041 -131.8439 -98.2254 -60.8573 -0.0074 -0.0003 4.7503 0 -393.4064572 3.682E-9 5.347E-5 -6.5769469,5.6240702,0.9528767,-7.4588468,-0.000168,-0.0006653 C01 [X(C2H5N3O2)] 0.3425244 -0.402156 0.0000152 @ -0.000072810 -0.000011284 -0.000012508 0.000064100 0.000000314 -0.000000680 -0.000113894 0.000027205 -0.000007993 -0.000072020 0.000059033 -0.000007176 -0.000051435 0.000010794 0.000000557 -0.000059988 -0.000004938 -0.000001475 0.000233620 -0.000059220 0.000031474 -0.000009437 -0.000005216 -0.000003134 0.000055635 0.000023814 0.000000388 -0.000008963 -0.000005659 0.000003433 0.000022438 -0.000011944 -0.000001451 0.000012754 -0.000022899 -0.000001437 98.0403 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000155149 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.0403 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15040.inp" -scrdir="/scratch/" chk=000155149-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155149 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 14 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.000207 0.000055 0.000839 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.448423e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 303.5742060566 80 188 80 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.599581 0.000000 2.356660 2.246524 0.000000 2.344272 3.914787 2.369354 0.000000 3.582885 1.278840 1.395849 2.636657 0.000000 2.856404 2.705057 1.471722 3.741601 2.510579 0.000000 1.258517 3.566534 1.456884 1.371830 2.428794 2.550215 0.000000 3.615905 2.703094 2.119694 4.364399 2.819055 1.103554 3.272795 0.000000 2.344913 3.771746 2.083333 3.913324 3.382802 1.098893 2.560453 1.811557 0.000000 3.615830 2.703072 2.119697 4.364332 2.819053 1.103554 3.272788 1.787471 1.811558 0.000000 3.240238 3.429449 2.511340 1.020892 2.198516 3.981811 2.080722 4.495534 4.404909 4.495468 0.000000 2.591655 4.930138 3.303184 1.016688 3.651504 4.585657 2.055446 5.233854 4.581488 5.233746 1.781190 0.000000 C2H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,4,5,3,1,2/CRV:2.3,4.2,6.1,7.1/rA:12O1O1NNN2CC3HHHHH/rB:;;;s2s3;s3;s1s3s4;s6;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 4.7013567 2.1260610 1.4777894 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= 1378 NPrTT= 7183 LenC2= 1344 LenP2D= 5194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.38D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -393.156843745947 -393.162858896735 -0.006015150788 -393.262170344928 -0.099311448192 -392.513531099383 0.748639245545 -393.338009149706 -0.824478050323 -393.358700245464 -0.020691095758 -393.385395063893 -0.026694818429 -393.405036241785 -0.019641177892 -393.406342935441 -0.001306693656 -393.406464147500 -0.000121212059 -393.406467114285 -0.000002966785 -393.406474108467 -0.000006994181 -393.406474034079 0.000000074388 -393.406474146215 -0.000000112137 -393.406474152580 -0.000000006365 -393.406474163003 -0.000000010422 -393.406474165160 -0.000000002157 -393.406474165210 -0.000000000050 -393.406474165228 -0.000000000018 -393.406474165227 0.000000000001 -393.406474165 20 3.918066084110e+02 -1.529389012522e+03 4.406017238893e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192480. IVT= 39346 IEndB= 39346 NGot= 2818572288 MDV= 2813282523 LenX= 2813282523 LenY= 2813275682 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6166098. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.67D-15 2.56D-09 XBig12= 2.08D+02 1.23D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 2.02D+02 3.97D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 7.91D-01 1.48D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 6.07D-04 5.09D-03. 26 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 1.34D-07 5.49D-05. 5 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 4.69D-12 4.89D-07. 1 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 3.44D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.667 4.586 57.519 0.002 0.001 26.835 170.182 41.010 117.353 0.005 0.005 39.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.900S 2017-08-31T22:35:46.000+02:00 -18.80729 -18.76494 -14.13644 -14.09404 -14.04212 -10.06084 -9.94586 -1.07110 -0.99094 -0.89712 -0.85051 -0.70212 -0.64254 -0.54559 -0.52130 -0.47851 -0.45801 -0.45124 -0.39318 -0.38446 -0.38052 -0.37090 -0.35483 -0.26061 -0.25461 -0.24849 -0.21163 -0.12712 -0.01640 0.04797 0.06916 0.09593 0.10664 0.11558 0.12684 0.15712 0.18418 0.19944 0.21214 0.21763 0.25329 0.28838 0.30743 0.32234 0.34996 0.42666 0.43732 0.43914 0.46257 0.49273 0.50127 0.54179 0.58735 0.59284 0.59390 0.66098 0.72292 0.76150 0.78296 0.79308 0.85605 0.90521 0.92212 0.96556 0.99337 1.04930 1.06664 1.10091 1.16515 1.32064 1.35474 1.62430 1.64036 22.30832 22.52319 31.26644 31.41766 31.42169 41.47331 41.51553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C H H H H H -0.262417 -0.239480 -0.134538 -0.617232 0.042038 -0.613229 0.327635 0.257468 0.275956 0.257469 0.359094 0.347236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N N C C -0.262417 -0.239480 -0.134538 0.089097 0.042038 0.177664 0.327635 0.00000 3.76532505e-01 -3.70588454e-01 1.54346324e-05 7.16674543e+01 4.58570407e+00 5.75194675e+01 1.69231443e-03 1.23894192e-03 2.68347139e+01 -0.7917 -0.0010 -0.0008 0.0007 8.8841 10.8745 102.3630 133.1091 194.6250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 102.3584 133.0656 194.6238 251.0517 310.3993 387.9211 436.9421 490.7107 548.1686 632.9907 645.1767 711.6430 801.8207 897.6412 1057.1366 1117.5941 1164.4999 1213.2744 1352.3700 1367.6982 1418.5921 1463.1739 1473.3448 1565.3632 1683.9821 3006.6390 3091.7494 3148.5489 3511.5061 3685.4591 5.4861 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