Gaussian 09 GINC-KIMIK2029 CBGUSER 000189193 EM64L-G09RevD.01 24-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 98.0403 0 1 AuxInfo=1/0/N:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26530.inp" -scrdir="/scratch/" chk=000189193.chk nprocshared=4 mem=7GB #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 000189193 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 5 6 7 5 5 6 9 10 6 11 12 7 7 8 1.2206 1.2206 1.3972 1.0057 1.0015 1.3948 1.002 1.0074 1.4479 1.3727 1.0867 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 6 6 9 6 6 11 1 1 2 3 3 4 5 5 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 2 7 7 4 7 7 6 8 8 120.069 122.5872 117.3437 122.5671 120.6027 116.8301 123.6887 118.1571 118.1536 116.1129 120.2299 123.6573 124.403 113.4968 122.1002 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 9 9 10 10 11 11 12 12 1 1 2 2 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 7 4 7 3 7 3 7 6 8 6 8 5 8 5 8 -179.9817 0.0326 -0.0683 179.9461 0.0658 -179.9492 179.9739 -0.041 -89.8561 90.1383 89.8822 -90.1234 179.9879 -0.006 0.0034 -179.9905 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 52 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7183 LenC2= 1339 LenP2D= 5162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00995 0.01147 0.01705 0.01762 0.01862 0.02161 0.02534 0.05534 0.09608 0.12494 0.15123 0.15978 0.16046 0.16234 0.22073 0.24108 0.24723 0.27189 0.35086 0.36583 0.44295 0.46234 0.46617 0.46833 0.47172 0.47688 0.48465 0.62273 0.83684 0.96701 RFO step: Lambda=-4.63734717D-07. 1 2 3 0.00181759 0.00000460 0.00000000 0.00000568 0.00000336 0.00000336 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.52309 2.45659 2.61336 1.91986 1.92061 2.58019 1.92232 1.96812 2.65312 2.67038 2.05690 2.09373 2.12404 2.06468 2.14356 1.98107 2.15785 2.11715 2.09494 2.07109 2.07481 2.07874 2.12963 2.15485 2.00187 2.12646 -3.13340 0.00884 0.05018 -3.09076 0.03558 -3.10668 3.13804 -0.00422 -0.00825 3.13379 3.13520 -0.00594 -3.12985 0.01126 0.01241 -3.12966 0.00014 -0.00014 0.00003 -0.00004 0.00000 0.00000 -0.00007 0.00025 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00001 -0.00008 0.00009 0.00009 0.00000 -0.00009 -0.00016 0.00005 0.00010 0.00005 0.00001 -0.00005 -0.00009 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00012 0.00003 -0.00001 -0.00004 0.00004 0.00007 -0.00010 0.00015 0.00003 0.00000 0.00007 -0.00002 0.00011 -0.00020 0.00014 -0.00028 0.00006 0.00022 0.00032 -0.00011 -0.00021 0.00006 0.00006 -0.00011 0.00033 0.00069 -0.00106 -0.00070 -0.00083 -0.00120 0.00015 -0.00021 0.00028 -0.00144 0.00045 -0.00127 -0.00041 0.00142 -0.00004 0.00179 0.00027 -0.00016 0.00000 -0.00010 -0.00002 -0.00009 -0.00013 0.00078 0.00020 0.00029 -0.00004 0.00014 -0.00007 0.00016 -0.00010 -0.00065 0.00086 0.00017 -0.00020 0.00003 0.00029 -0.00018 -0.00011 -0.00046 -0.00011 0.00057 0.00263 0.00063 -0.00407 -0.00607 -0.00390 -0.00184 -0.00088 0.00118 0.00138 0.00038 0.00072 -0.00029 0.00028 0.00135 -0.00179 -0.00071 0.00027 -0.00014 -0.00012 -0.00007 -0.00003 -0.00013 -0.00009 0.00085 0.00010 0.00044 -0.00001 0.00013 -0.00001 0.00014 0.00000 -0.00086 0.00099 -0.00011 -0.00014 0.00025 0.00060 -0.00029 -0.00032 -0.00040 -0.00005 0.00045 0.00296 0.00132 -0.00512 -0.00677 -0.00473 -0.00304 -0.00073 0.00097 0.00166 -0.00106 0.00116 -0.00156 -0.00013 0.00278 -0.00183 0.00108 2.52335 2.45645 2.61324 1.91979 1.92058 2.58005 1.92222 1.96897 2.65322 2.67082 2.05689 2.09386 2.12402 2.06482 2.14356 1.98021 2.15885 2.11704 2.09481 2.07134 2.07542 2.07846 2.12931 2.15445 2.00182 2.12691 -3.13044 0.01016 0.04506 -3.09753 0.03085 -3.10972 3.13731 -0.00326 -0.00659 3.13273 3.13636 -0.00750 -3.12998 0.01403 0.01059 -3.12858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000071 0.006875 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036721e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 6 7 5 5 6 9 10 6 11 12 7 7 8 1.3352 1.3 1.3829 1.0159 1.0163 1.3654 1.0172 1.0415 1.404 1.4131 1.0885 -DE/DX = 0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 6 6 9 6 6 11 1 1 2 3 3 4 5 5 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 2 7 7 4 7 7 6 8 8 119.9617 121.6984 118.2975 122.8169 113.5068 123.6357 121.304 120.0313 118.6646 118.8781 119.1033 122.0186 123.4638 114.6989 121.8373 -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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 10 10 11 11 12 12 1 1 2 2 3 3 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 4 7 4 7 3 7 3 7 6 8 6 8 5 8 5 -179.5308 0.5066 2.875 -177.0876 2.0386 -177.9999 179.7965 -0.2421 -0.4727 179.5532 179.6337 -0.3403 -179.3274 0.6449 0.7113 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.152368 0.000000 4.449255 4.449444 0.000000 3.496104 3.496460 2.369181 0.000000 1.220616 1.220626 3.761027 2.963949 0.000000 3.204967 3.205101 1.397206 1.394764 2.495312 0.000000 2.292247 2.292213 2.401573 2.439610 1.447925 1.372653 0.000000 2.862538 2.862404 2.668998 3.427529 2.128835 2.156453 1.086659 0.000000 4.757175 4.757111 1.005652 3.291048 4.058158 2.090825 2.611321 2.447715 0.000000 5.241804 5.241709 1.001472 2.582995 4.597625 2.112432 3.320354 3.668861 1.714494 0.000000 4.453514 4.453512 2.581883 1.002007 3.965934 2.110443 3.348225 4.257792 3.584574 2.391337 0.000000 3.071844 3.071897 3.296209 1.007410 2.673083 2.095439 2.682555 3.762679 4.151186 3.588058 1.711754 0.000000 5.5804129 1.6312128 1.5489047 -10.00451 -9.90676 -1.15851 -0.98279 -0.89099 -0.81397 -0.73590 -0.62390 -0.54805 -0.52553 -0.49204 -0.48034 -0.45502 -0.44522 -0.43247 -0.38565 -0.35645 -0.26290 -0.24181 -0.23921 -0.23468 -0.16346 -0.09672 0.01370 0.03175 0.05911 0.08554 0.10699 0.12959 0.16034 0.17789 0.20976 0.25203 0.27844 0.31043 0.31520 0.33323 0.35441 0.37832 0.39262 0.41773 0.44906 0.45191 0.48457 0.51856 0.52204 0.54441 0.56744 0.61139 0.65504 0.67725 0.68554 0.70959 0.75416 0.77175 0.78819 0.84822 0.87786 0.93039 0.95894 1.00941 1.06706 1.11701 1.25496 1.28241 1.47670 1.62849 1.72997 22.30737 22.65354 31.27307 31.41062 31.50374 41.49241 41.56764 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 -18.78207 -18.78206 -14.20573 -14.02403 -14.02308 -10.00451 -9.90676 -1.15851 -0.98279 -0.89099 -0.81397 -0.73590 -0.62390 -0.54805 -0.52553 -0.49204 -0.48034 -0.45502 -0.44522 -0.43247 -0.38565 -0.35645 -0.26290 -0.24181 -0.23921 -0.23468 -0.16346 -0.09672 0.01370 0.03175 0.05911 0.08554 0.10699 0.12959 0.16034 0.17789 0.20976 0.25203 0.27844 0.31043 0.31520 0.33323 0.35441 0.37832 0.39262 0.41773 0.44906 0.45191 0.48457 0.51856 0.52204 0.54441 0.56744 0.61139 0.65504 0.67725 0.68554 0.70959 0.75416 0.77175 0.78819 0.84822 0.87786 0.93039 0.95894 1.00941 1.06706 1.11701 1.25496 1.28241 1.47670 1.62849 1.72997 22.30737 22.65354 31.27307 31.41062 31.50374 41.49241 41.56764 0.47422 0.33482 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.06640 -0.08787 0.00453 -0.00239 0.03372 -0.02662 0.01912 -0.00495 0.04870 -0.03027 0.02583 0.01178 0.05617 -0.00219 -0.00291 -0.00051 -0.00307 0.00354 -0.00089 0.00295 -0.00033 -0.00822 -0.00478 -0.00254 0.00275 0.00718 -0.02416 -0.00279 -0.00312 -0.04020 0.02142 0.02930 0.03396 -0.00154 -0.00363 -0.00592 0.02720 0.00203 0.00732 -0.00370 0.00906 0.01217 0.00405 -0.00258 0.00924 -0.00327 0.00104 0.00189 -0.00081 -0.00113 0.00287 0.00659 0.00372 0.00227 0.00055 0.01023 0.00422 -0.00858 -0.00567 0.00463 -0.01351 0.01311 -0.00517 -0.00112 0.10338 0.11031 -0.00189 -0.00350 -0.01100 0.00071 -0.00053 -1.22356 -1.22397 0.37519 0.26493 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.08811 -0.11692 0.00601 -0.00313 0.04512 -0.03565 0.02557 -0.00657 0.06519 -0.04048 0.03453 0.01573 0.07509 -0.00290 -0.00381 -0.00066 -0.00414 0.00478 -0.00128 0.00416 -0.00046 -0.01123 -0.00658 -0.00332 0.00386 0.00944 -0.03261 -0.00404 -0.00424 -0.05385 0.02908 0.03769 0.04540 -0.00306 -0.00509 -0.00793 0.03777 0.00363 0.01030 -0.00591 0.01296 0.01644 0.00461 -0.00302 0.01077 -0.00399 -0.00185 0.00231 -0.00140 -0.00050 0.00491 0.01017 0.00548 0.00325 0.00086 0.01613 0.00718 -0.01346 -0.00951 0.00743 -0.02238 0.02170 -0.00861 -0.00134 0.17406 0.18514 0.00036 0.00073 0.00778 -0.00052 0.00034 1.33326 1.33684 0.00744 0.00497 -0.00011 -0.00008 0.00004 0.00007 -0.00048 0.25503 0.34093 -0.01711 0.00807 -0.13438 0.10640 -0.07557 0.01853 -0.19200 0.11833 -0.10016 -0.04518 -0.21949 0.00772 0.01005 0.00157 0.00910 -0.01096 0.00467 -0.01694 0.00184 0.03561 0.02066 0.00866 -0.01399 -0.02146 0.09023 0.01426 0.01334 0.14369 -0.08461 -0.05870 -0.11678 0.03010 0.01877 0.02204 -0.13587 -0.02933 -0.03697 0.04361 -0.04908 -0.04223 0.01111 -0.00613 0.02193 -0.00410 0.09381 -0.00521 0.01223 -0.01744 -0.04130 -0.06222 -0.02327 -0.00831 -0.01551 -0.11690 -0.06809 0.08794 0.07532 -0.05736 0.16433 -0.16938 0.09467 0.00779 -1.54289 -1.64897 0.01119 0.02262 0.00286 0.00099 0.00481 -0.32499 -0.34618 -0.00709 -0.00427 0.00123 0.00021 -0.00021 -0.00039 0.00106 0.16218 0.25560 -0.01656 0.01480 -0.11986 0.10597 -0.08203 0.02886 -0.23940 0.15384 -0.14294 -0.06850 -0.29209 0.02200 0.00509 0.00867 0.10828 -0.12524 0.02135 0.00350 -0.00173 0.10687 0.09134 0.05123 -0.04025 -0.17170 0.46566 0.04383 0.06938 0.83869 -0.40209 -1.09779 -0.86640 -0.11423 0.06369 0.03695 -0.25759 0.02935 -0.24496 -0.34013 -0.33474 -0.47681 -0.32605 0.30843 -1.03905 0.27767 -0.56664 0.05259 -0.07411 -0.33815 0.06391 -0.04856 -0.32214 -0.41558 0.37430 0.37001 0.46210 -0.02791 -0.17651 0.20441 -0.03359 0.17667 -0.75870 -0.13220 3.24615 3.52805 -0.01687 -0.05755 -0.06398 0.00761 -0.01141 0.42277 0.47778 0.00068 0.00045 -0.00006 0.00002 -0.00003 -0.00004 -0.00005 0.06559 0.08725 0.00166 -0.00177 0.04371 -0.04900 0.03380 -0.04879 0.07957 0.05849 -0.03111 -0.03281 0.22993 -0.02473 -0.00697 -0.17996 0.47461 0.29246 -0.12340 -0.22756 -0.15045 0.10726 0.02624 -0.05288 -0.00071 -0.01941 0.08573 0.07802 -0.02999 0.01412 -0.03710 -0.11997 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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 1.13262 0.85892 0.98502 0.89236 1.26476 1.04983 1.02855 0.37797 0.35340 0.23001 1.13262 0.85892 0.98502 0.89236 1.26467 1.05014 1.02834 0.37791 0.35359 0.22990 1.15897 0.83151 0.81085 0.72844 0.94371 0.98276 1.25129 0.17037 0.20920 0.57839 1.15897 0.83151 0.81094 0.72997 0.99209 0.94047 1.24608 0.21888 0.17205 0.56833 1.15952 0.83066 0.90798 0.54385 1.03670 0.98475 0.96248 0.18774 0.28365 0.07175 1.17447 0.81450 0.77949 0.17263 0.87831 0.83403 0.81394 -0.02386 -0.05391 0.16847 1.17399 0.81461 0.72924 0.38511 0.75955 0.90627 1.03680 0.00873 0.16326 0.33318 0.50863 0.24960 0.49671 0.18182 0.50061 0.19051 0.50040 0.18852 0.49442 0.16917 6.2932 0.7445 -0.0057 6.3371 -36.2548 -30.1915 -49.1418 1.1748 -0.0135 -0.0260 2.2746 8.3379 -10.6125 1.1748 -0.0135 -0.0260 50.8870 6.3184 -0.0031 8.1609 1.2177 -0.0307 0.6348 1.1794 -0.0160 -0.0101 -558.5718 -129.0117 -124.3271 -5.2862 -0.0748 -13.2286 -0.0601 0.0386 0.0327 -103.5891 -154.4339 -53.8529 -0.0642 -0.0132 -6.0608 0 0 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.297001 0.000000 4.231101 4.735271 0.000000 2.611770 4.207707 2.366551 0.000000 1.335160 1.299972 3.720374 2.911249 0.000000 2.851489 3.641136 1.382929 1.365376 2.481116 0.000000 2.372779 2.326372 2.410471 2.430443 1.403969 1.413104 0.000000 3.314488 2.486999 2.675021 3.418583 2.105464 2.191885 1.088466 0.000000 4.774802 4.803324 1.015947 3.287826 4.004132 2.085185 2.601910 2.429868 0.000000 4.884943 5.665560 1.016343 2.598028 4.571507 2.102978 3.344710 3.689205 1.744724 0.000000 3.539510 5.224445 2.609222 1.017246 3.927917 2.098692 3.364630 4.277300 3.619936 2.428715 0.000000 1.761004 3.740771 3.269183 1.041485 2.470713 2.020720 2.541656 3.626366 4.096017 3.621177 1.814706 0.000000 5.7568415 1.8001065 1.3713401 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 1340 LenP2D= 5152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.65D-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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -393.069949219666 -393.166877152877 -0.096927933211 -393.310064049227 -0.143186896350 -393.318526466422 -0.008462417196 -393.323126442322 -0.004599975900 -393.324088301593 -0.000961859271 -393.324131718407 -0.000043416813 -393.324131150697 0.000000567710 -393.324133156278 -0.000002005582 -393.324162059572 -0.000028903294 -393.324162082938 -0.000000023366 -393.324162076761 0.000000006178 -393.324162087516 -0.000000010755 -393.324162096386 -0.000000008870 -393.324162096597 -0.000000000211 -393.324162096608 -0.000000000011 -393.324162096609 0.000000000000 -393.324162097 17 3.922693176706e+02 -1.529204986448e+03 4.403490326147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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. 2.47592122e+00 2.92924743e-01 -2.24772812e-03 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 7 6 6 1 1 1 1 1 -0.044604164 0.014548694 0.091877204 -0.044635004 0.014315673 -0.091894123 -0.007432530 0.002388190 0.000002034 -0.002733193 -0.008446658 0.000006559 0.068318250 -0.014750109 0.000001783 -0.000803315 0.003089808 0.000011259 0.019243680 -0.017266251 0.000016062 0.000520098 -0.001551677 -0.000001914 -0.000954566 -0.008065711 0.000009986 0.009106733 0.008855671 -0.000018575 0.011248477 0.004854276 -0.000009680 -0.007274467 0.002028096 -0.000000595 0.091894123 0.027600745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -393.378893584133 -393.378913660039 -0.000020075905 -393.378908272234 0.000005387804 -393.378914000661 -0.000005728426 -393.378914430148 -0.000000429487 -393.378914438384 -0.000000008236 -393.378914450504 -0.000000012121 -393.378914450647 -0.000000000143 -393.378914450657 -0.000000000010 -393.378914450659 -0.000000000002 -393.378914451 10 3.917418698947e+02 -1.525275818953e+03 4.388324485457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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 -18.756618 -18.754814 -14.173700 -14.055153 -14.035778 -10.031365 -9.935154 -1.058609 -0.919659 -0.899119 -0.832812 -0.743559 -0.632478 -0.564371 -0.536608 -0.496551 -0.461562 -0.444228 -0.430613 -0.426826 -0.378177 -0.376283 -0.258118 -0.225206 -0.224765 -0.202247 -0.199596 -0.088093 0.009477 0.016559 0.051016 0.065899 0.102992 0.122918 0.153636 0.159113 0.194232 0.231376 0.256412 0.272590 0.305171 0.345203 0.350261 0.356370 0.397528 0.407622 0.435255 0.447706 0.457299 0.507849 0.515553 0.546028 0.562124 0.604232 0.669556 0.691895 0.702528 0.741426 0.762447 0.823324 0.868201 0.873772 0.910931 0.946711 0.988270 1.025942 1.095795 1.129466 1.255157 1.335310 1.472686 1.578415 1.739262 22.286328 22.602928 31.315077 31.393932 31.486343 41.488296 41.576111 29.117955 29.117751 22.048615 22.046759 22.045615 15.960820 15.955414 2.443781 1.959136 2.694563 2.048450 2.009047 1.948673 1.557266 1.441462 1.891670 1.705687 1.934509 1.598882 2.052521 2.094498 1.411998 1.727862 2.413821 2.386413 2.528398 1.729368 2.525336 1.979643 1.335978 1.523712 1.323957 3.212997 1.584186 1.628442 2.398673 1.738148 2.340016 1.839279 1.378901 1.205768 1.466279 2.121769 1.653242 2.593507 2.371860 2.099754 3.104861 2.441792 2.021778 2.637211 2.079080 2.421651 2.390244 2.450380 2.701179 2.519223 2.411529 2.635754 2.520329 2.779061 3.148517 2.850784 2.891265 2.924011 2.598016 2.665760 2.910113 3.253547 3.448395 3.728178 4.932533 5.332304 57.408472 57.392481 80.070530 80.072457 80.072265 105.852389 105.840114 3.917418698947D+02 PT636.600S 2017-10-24T17:17:10.000+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 -0.173438 -0.173468 -0.665488 -0.669303 0.030915 0.441930 -0.310757 0.241778 0.321469 0.308873 0.311081 0.336407 0.00000 -10.03136 -9.93515 -1.05861 -0.91966 -0.89912 -0.83281 -0.74356 -0.63248 -0.56437 -0.53661 -0.49655 -0.46156 -0.44423 -0.43061 -0.42683 -0.37818 -0.37628 -0.25812 -0.22521 -0.22476 -0.20225 -0.19960 -0.08809 0.00948 0.01656 0.05102 0.06590 0.10299 0.12292 0.15364 0.15911 0.19423 0.23138 0.25641 0.27259 0.30517 0.34520 0.35026 0.35637 0.39753 0.40762 0.43525 0.44771 0.45730 0.50785 0.51555 0.54603 0.56212 0.60423 0.66956 0.69189 0.70253 0.74143 0.76245 0.82332 0.86820 0.87377 0.91093 0.94671 0.98827 1.02594 1.09580 1.12947 1.25516 1.33531 1.47269 1.57841 1.73926 22.28633 22.60293 31.31508 31.39393 31.48634 41.48830 41.57611 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 -18.75662 -18.75481 -14.17370 -14.05515 -14.03578 -10.03136 -9.93515 -1.05861 -0.91966 -0.89912 -0.83281 -0.74356 -0.63248 -0.56437 -0.53661 -0.49655 -0.46156 -0.44423 -0.43061 -0.42683 -0.37818 -0.37628 -0.25812 -0.22521 -0.22476 -0.20225 -0.19960 -0.08809 0.00948 0.01656 0.05102 0.06590 0.10299 0.12292 0.15364 0.15911 0.19423 0.23138 0.25641 0.27259 0.30517 0.34520 0.35026 0.35637 0.39753 0.40762 0.43525 0.44771 0.45730 0.50785 0.51555 0.54603 0.56212 0.60423 0.66956 0.69189 0.70253 0.74143 0.76245 0.82332 0.86820 0.87377 0.91093 0.94671 0.98827 1.02594 1.09580 1.12947 1.25516 1.33531 1.47269 1.57841 1.73926 22.28633 22.60293 31.31508 31.39393 31.48634 41.48830 41.57611 0.58055 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06053 -0.02434 -0.08982 0.01521 0.04295 -0.02743 0.02080 -0.00271 -0.04580 0.01949 0.04692 -0.00005 0.00187 0.03569 -0.00582 0.00021 0.00026 0.00515 0.00847 -0.00100 -0.00010 0.00008 -0.00908 -0.00061 0.01091 0.04808 0.00458 -0.00348 -0.02799 -0.00668 0.01711 -0.01380 0.00042 0.00447 -0.00124 0.00300 0.01460 0.00321 -0.00628 -0.00026 -0.00972 0.00725 -0.00018 0.00717 0.00089 0.02956 -0.00873 0.00522 0.00111 0.01098 -0.00109 -0.01178 0.00100 -0.00144 0.00370 -0.00327 0.00465 0.00794 0.00006 -0.00617 0.00510 0.00751 -0.00224 0.02225 0.11038 -0.10346 -0.00074 -0.00123 -0.00201 -0.00035 -0.00116 -1.25301 1.19376 0.45932 0.00107 0.00001 0.00000 0.00001 0.00000 0.00002 -0.08025 -0.03226 -0.11927 0.02031 0.05730 -0.03654 0.02764 -0.00382 -0.06118 0.02586 0.06271 -0.00008 0.00254 0.04762 -0.00777 0.00029 0.00037 0.00727 0.01124 -0.00132 -0.00014 0.00010 -0.01207 -0.00089 0.01436 0.06423 0.00648 -0.00534 -0.03709 -0.00873 0.02307 -0.01782 0.00054 0.00641 -0.00169 0.00386 0.02173 0.00360 -0.00881 -0.00041 -0.01477 0.00980 -0.00024 0.00954 0.00116 0.03834 -0.01117 0.00483 0.00171 0.01685 -0.00163 -0.01750 0.00235 -0.00363 0.00608 -0.00527 0.00542 0.01348 -0.00023 -0.00997 0.00866 0.01160 -0.00407 0.03707 0.18464 -0.17275 0.00016 0.00025 0.00140 0.00025 0.00080 1.36405 -1.30313 0.00865 -0.00020 0.00004 0.00003 -0.00003 0.00001 -0.00019 0.22987 0.09217 0.34546 -0.06113 -0.17006 0.10762 -0.07882 0.01514 0.17954 -0.07013 -0.18395 0.00033 -0.00787 -0.13722 0.02242 -0.00110 -0.00155 -0.03098 -0.02884 0.00338 0.00046 -0.00020 0.03235 0.00324 -0.03271 -0.17477 -0.03004 0.03151 0.09347 0.01942 -0.06462 0.03095 -0.00097 -0.02885 0.00520 -0.00557 -0.11369 0.00619 0.03232 0.00292 0.08844 -0.02154 0.00054 -0.02097 -0.00204 -0.05832 0.00842 0.04988 -0.00978 -0.09433 0.00815 0.08159 -0.04202 0.06206 -0.04631 0.03372 0.01973 -0.10665 0.00980 0.07946 -0.05843 -0.06775 0.06978 -0.32781 -1.58570 1.51767 0.00281 0.00792 -0.00491 0.00045 0.00356 -0.32229 0.33145 -0.00755 0.00072 0.00083 -0.00030 -0.00006 -0.00012 0.00033 0.16799 0.08585 0.29479 -0.04894 -0.15324 0.11617 -0.09556 0.00673 0.21935 -0.11705 -0.23841 0.00008 -0.00814 -0.18701 0.03088 0.00014 0.00261 0.05427 -0.13530 0.01599 0.00059 -0.00176 0.12853 0.00996 -0.22158 -0.74819 0.08866 -0.09381 0.50691 0.17267 -0.36286 0.43837 -0.01327 -0.06971 0.03076 -0.12252 0.11006 -0.13889 0.12887 -0.01571 -0.31424 -0.36901 -0.00656 -0.14550 -0.04591 -1.44244 0.39239 -0.60119 -0.02528 -0.29829 0.03550 0.54553 0.64291 -0.80100 0.03495 0.09199 -0.59328 0.17722 -0.17528 -0.46061 0.05495 -0.20174 -0.52634 0.83585 2.92195 -3.17127 0.00344 -0.01812 -0.04122 0.02086 -0.00068 0.37426 -0.44155 0.00051 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 0.02654 0.02264 0.04926 0.00276 0.02261 -0.02688 -0.01794 -0.03253 0.00206 -0.08063 0.02050 -0.01952 0.11740 0.07694 -0.00756 0.00971 0.01180 0.59766 0.35738 -0.04423 0.01205 -0.00366 0.07960 -0.03340 -0.06983 -0.08495 0.02587 0.05379 0.15592 -0.13265 0.05720 0.08039 0.00225 -0.02378 0.01007 -0.04226 -0.12599 0.04445 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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 1.13271 0.85897 0.97653 0.94751 1.32201 0.86227 1.11819 0.47544 0.20301 0.43270 1.13275 0.85888 0.98601 0.94125 1.07957 1.12982 1.08112 0.31424 0.34363 0.39341 1.15902 0.83145 0.81557 0.73445 0.95274 1.00029 1.21026 0.17045 0.23526 0.52973 1.15908 0.83132 0.82381 0.74088 1.03422 0.95450 1.16161 0.26312 0.16766 0.49991 1.15965 0.83063 0.89866 0.59306 0.99628 0.94320 0.97802 0.13176 0.04340 0.30219 1.17451 0.81439 0.78721 0.18000 0.88420 0.85992 0.77527 -0.01408 -0.03318 0.15380 1.17412 0.81459 0.74438 0.40957 0.78061 0.92514 0.96461 0.00627 0.16367 0.28895 0.50658 0.24294 0.48975 0.17531 0.49191 0.18566 0.49284 0.19823 0.45116 0.16947 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 -0.329328 -0.260698 -0.639223 -0.636111 0.123154 0.417970 -0.271903 0.250482 0.334939 0.322431 0.308922 0.379365 0.00000 3.52886387e+00 1.46648176e-01 1.30367292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9695 0.3727 0.3314 8.9833 -37.9676 -36.0801 -43.2327 -0.3728 -0.0907 1.4791 1.1259 3.0134 -4.1392 -0.3728 -0.0907 1.4791 65.8933 4.2419 2.9113 19.5132 5.7254 5.0032 -5.9689 0.1973 2.1695 5.7943 -578.5889 -207.4818 -52.5588 -33.2520 -12.0323 -25.4306 -12.7494 -13.6528 -24.7238 -136.6698 -127.6953 -50.9717 -2.9606 -5.5423 -8.3807 0 -393.3789145 5.585E-9 9.725E-5 0.8370548,2.2403564,-3.0774113,-0.2771665,-0.0674471,1.0996593 C01 [X(C2H5N3O2)] 3.5288639 0.1466482 0.1303673 @ 0.000000024 0.000143784 0.000023264 0.000079469 0.000124814 0.000011946 0.000019956 -0.000124107 0.000082687 0.000225598 0.000051113 -0.000082223 -0.000106423 -0.000249706 -0.000004245 0.000040532 0.000098313 0.000160603 0.000055190 -0.000078774 -0.000095562 -0.000021552 0.000001345 -0.000007762 -0.000000928 0.000048567 -0.000027495 -0.000004994 0.000027127 -0.000080150 -0.000031881 -0.000078581 0.000027300 -0.000254993 0.000036105 -0.000008363 98.0403 AuxInfo=1/0/N:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000189193 EM64L-G09RevD.01 24-Oct-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:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27420.inp" -scrdir="/scratch/" chk=000189193-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 000189193 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| 0.000247 0.000097 0.056999 0.015220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.290614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 301.3225821582 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:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.297002 0.000000 4.231101 4.735270 0.000000 2.611770 4.207707 2.366551 0.000000 1.335161 1.299972 3.720375 2.911250 0.000000 2.851489 3.641136 1.382929 1.365376 2.481116 0.000000 2.372779 2.326372 2.410471 2.430442 1.403969 1.413104 0.000000 3.314488 2.486999 2.675021 3.418583 2.105464 2.191886 1.088466 0.000000 4.774803 4.803324 1.015947 3.287826 4.004133 2.085186 2.601910 2.429869 0.000000 4.884943 5.665560 1.016343 2.598028 4.571507 2.102977 3.344710 3.689205 1.744725 0.000000 3.539510 5.224445 2.609221 1.017246 3.927918 2.098692 3.364629 4.277300 3.619936 2.428714 0.000000 1.761003 3.740771 3.269183 1.041485 2.470713 2.020719 2.541655 3.626366 4.096017 3.621177 1.814707 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:7,6,3,4,5,1,2/E:(3,4)(6,7)/CRV:1.3,2.3,6.1,7.1/rA:12O1O1NNNC3C3HHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;; 5.7568414 1.8001064 1.3713400 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= 1340 LenP2D= 5152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.65D-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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -393.130559262746 -393.209691198501 -0.079131935756 -393.226403195410 -0.016711996908 -392.391073571785 0.835329623624 -393.294317506047 -0.903243934261 -393.358809672859 -0.064492166812 -393.373940009200 -0.015130336341 -393.378274528555 -0.004334519355 -393.378880557851 -0.000606029296 -393.378895253025 -0.000014695173 -393.378895926669 -0.000000673644 -393.378913482726 -0.000017556057 -393.378913421724 0.000000061002 -393.378913505685 -0.000000083961 -393.378913535492 -0.000000029807 -393.378913538279 -0.000000002787 -393.378913538474 -0.000000000195 -393.378913538502 -0.000000000028 -393.378913538502 -0.000000000001 -393.378913539 19 3.917418203982e+02 -1.525275652064e+03 4.388323359691e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 939524096 MDV= 934234811 LenX= 934234811 LenY= 934227970 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6165307. 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= 3.96D+02 1.83D+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= 1.70D+02 3.74D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 1.03D+00 1.80D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 5.68D-04 3.52D-03. 26 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 8.69D-08 4.36D-05. 3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 5.05D-12 3.66D-07. 2 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 7.41D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.747 4.085 60.711 0.012 0.043 22.356 229.764 24.366 150.044 0.118 0.231 29.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149.100S 2017-10-24T17:17:58.000+02:00 -18.75662 -18.75482 -14.17370 -14.05515 -14.03577 -10.03137 -9.93517 -1.05861 -0.91966 -0.89912 -0.83281 -0.74356 -0.63248 -0.56437 -0.53661 -0.49655 -0.46156 -0.44423 -0.43062 -0.42683 -0.37818 -0.37628 -0.25811 -0.22521 -0.22476 -0.20225 -0.19960 -0.08810 0.00947 0.01656 0.05102 0.06590 0.10299 0.12294 0.15363 0.15911 0.19426 0.23139 0.25646 0.27255 0.30519 0.34528 0.35024 0.35636 0.39754 0.40762 0.43527 0.44771 0.45731 0.50781 0.51555 0.54602 0.56213 0.60425 0.66956 0.69189 0.70252 0.74140 0.76243 0.82332 0.86820 0.87377 0.91092 0.94669 0.98826 1.02593 1.09580 1.12945 1.25527 1.33528 1.47269 1.57843 1.73930 22.28632 22.60292 31.31508 31.39394 31.48635 41.48829 41.57611 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 -0.329328 -0.260691 -0.639257 -0.636192 0.123198 0.418023 -0.271918 0.250516 0.334955 0.322427 0.308913 0.379353 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 -0.329328 -0.260691 0.018126 0.052075 0.123198 0.418023 -0.021402 0.00000 3.52184619e+00 -2.95727310e-01 4.51542219e-03 9.17472114e+01 4.08517974e+00 6.07108814e+01 1.19096662e-02 4.28795971e-02 2.23558305e+01 -11.6436 -5.0086 -0.0006 -0.0003 0.0007 5.6582 122.2031 130.5718 230.5063 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 122.1987 130.5675 230.5061 268.2974 398.2707 404.1604 431.8313 465.8068 549.8351 636.3474 662.2708 693.9231 727.9168 839.6723 921.0266 985.7456 1038.7466 1111.9373 1227.2159 1274.2521 1379.4472 1509.5986 1555.8917 1625.9831 1650.4162 3191.3779 3217.9677 3566.0532 3629.0624 3706.3400 2.0861 7.8258 1.4042 4.5040 6.1185 3.7328 1.2433 1.1585 3.7690 2.4645 3.0895 8.1688 2.6826 1.1003 5.7162 3.4244 1.3772 1.5483 4.7520 2.5348 2.9377 1.5414 3.2690 2.4550 1.3741 1.0660 1.0924 1.0460 1.0875 1.1045 0.0184 0.0786 0.0440 0.1910 0.5718 0.3592 0.1366 0.1481 0.6713 0.5880 0.7984 2.3176 0.8375 0.4571 2.8569 1.9605 0.8755 1.1279 4.2167 2.4249 3.2936 2.0696 4.6625 3.8242 2.2053 6.3968 6.6650 7.8375 8.4386 8.9396 1.4500 0.2309 9.1953 7.1520 1.8298 5.7275 327.8670 108.9681 3.6143 32.7901 21.4494 2.3860 77.2704 156.2927 12.5721 52.4312 8.1090 5.0167 102.3840 233.5246 150.2867 3.1424 257.5052 360.3845 374.6705 123.2322 5.3805 89.8013 66.4369 37.1206 8 8 7 7 7 6 6 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.15 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.42 0.00 0.00 0.37 0.01 0.02 -0.42 0.01 0.01 0.64 -0.01 -0.01 -0.12 0.00 0.00 0.41 0.00 0.00 -0.33 0.00 0.00 0.16 0.00 0.00 -0.40 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.08 0.00 -0.01 0.51 0.01 0.02 -0.23 0.00 0.00 -0.37 0.00 0.00 -0.23 0.01 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 0.09 0.02 0.02 -0.89 -0.01 0.02 0.41 -0.02 -0.01 0.01 0.22 -0.02 0.00 -0.09 0.20 0.00 0.12 0.16 0.00 -0.26 -0.09 0.00 0.05 -0.05 0.00 -0.03 -0.09 0.00 -0.01 -0.18 0.00 -0.05 -0.18 0.01 0.39 0.15 -0.02 0.00 0.39 0.09 -0.34 0.05 -0.06 -0.41 -0.29 0.00 0.28 -0.22 0.00 -0.23 0.03 0.00 -0.15 0.12 0.00 0.23 0.16 0.00 -0.07 -0.18 0.00 -0.11 0.16 0.00 -0.03 -0.05 0.00 0.23 -0.06 -0.01 -0.20 0.12 0.02 -0.13 0.06 -0.01 0.40 -0.13 0.03 0.40 0.40 0.00 0.17 0.01 0.00 0.16 -0.04 0.00 -0.23 -0.12 0.00 -0.19 0.11 0.00 0.13 -0.02 0.00 -0.05 0.11 0.00 0.04 0.01 0.00 0.10 0.01 0.01 -0.57 -0.11 -0.01 -0.08 -0.43 0.08 -0.27 0.24 0.03 -0.34 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.15 0.01 0.01 -0.84 0.01 0.00 -0.42 -0.01 0.00 -0.28 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