Gaussian 09 GINC-KIMIK2021 CBGUSER 000092367 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0629 0 1 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5918.inp" -scrdir="/scratch/" chk=000092367.chk nprocshared=4 mem=7GB #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 000092367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 1 1 1 1 1 1 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 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 R14 R15 R16 R17 1 1 1 2 2 4 4 4 5 5 5 6 6 6 7 7 7 3 4 15 3 6 5 8 9 10 11 12 7 13 14 16 17 18 1.346 1.4328 1.0152 1.2458 1.4621 1.5166 1.0944 1.0949 1.0952 1.0951 1.0943 1.515 1.0964 1.0964 1.0941 1.0952 1.095 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 3 3 4 3 1 1 1 1 5 5 8 4 4 4 10 10 11 2 2 2 7 7 13 6 6 6 16 16 17 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 15 15 6 2 5 8 9 8 9 9 10 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 119.6364 116.8644 123.493 111.6713 109.3349 110.1405 107.4249 109.464 110.1635 111.4012 108.1419 111.1287 111.0687 110.37 107.7171 108.2017 108.2383 109.0627 110.3051 110.3641 109.4641 109.4409 108.1863 110.5414 110.9234 110.9321 108.3104 108.3169 107.7079 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|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 D27 D28 D29 D30 4 15 3 3 3 15 15 15 6 3 3 3 1 1 1 8 8 8 9 9 9 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 3 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 5 8 9 5 8 9 1 7 13 14 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 18 179.9997 -0.8754 89.1049 -150.9005 -33.7037 -89.9589 30.0356 147.2325 -179.9204 179.2325 -60.5179 58.9751 -61.3008 58.5997 178.6528 -179.6248 -59.7242 60.3289 60.3633 -179.7361 -59.683 179.9866 -59.8516 59.8109 59.2208 179.3826 -60.9549 -59.1895 60.9724 -179.3651 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 86 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 1994 LenP2D= 7179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.28D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00255 0.00485 0.00527 0.00606 0.02713 0.04405 0.04740 0.05537 0.05664 0.05716 0.05741 0.05753 0.06094 0.08293 0.10113 0.11297 0.12941 0.13972 0.15468 0.15788 0.15866 0.15998 0.16042 0.16178 0.16309 0.22020 0.22093 0.23337 0.24862 0.30526 0.31147 0.32760 0.33926 0.34149 0.34222 0.34238 0.34241 0.34279 0.34322 0.34467 0.34593 0.35013 0.41192 0.41900 0.45596 0.58019 0.87393 RFO step: Lambda=-3.08783816D-07. 1 2 3 0.00208447 0.00000506 0.00000000 0.00000391 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 D27 D28 D29 D30 2.58786 2.76852 1.94857 2.46961 2.81380 2.92251 2.09097 2.08576 2.08652 2.08921 2.08987 2.91439 2.09683 2.09374 2.08929 2.08728 2.08726 2.06582 2.05860 2.12635 1.94877 1.97275 1.98783 1.89043 1.86228 1.92154 1.92192 1.87570 1.92673 1.94187 1.92668 1.88920 1.89277 1.88516 1.91964 1.94256 1.86941 1.93382 1.90558 1.89116 1.92743 1.92819 1.93567 1.89199 1.89257 1.88673 -2.97158 -0.09562 1.59192 -2.54707 -0.53240 -1.27322 0.87097 2.88565 -3.11225 -2.06879 0.08124 2.14548 -1.04744 1.05046 -3.13994 3.10866 -1.07663 1.01615 1.04351 3.14141 -1.04899 -3.03277 -0.93983 1.15188 1.09527 -3.09497 -1.00326 -0.98626 1.10669 -3.08478 0.00001 0.00000 -0.00002 0.00007 0.00004 -0.00008 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00018 -0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00006 -0.00008 -0.00010 0.00006 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00011 0.00004 0.00001 0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00007 -0.00001 0.00003 0.00002 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00011 0.00001 0.00001 -0.00011 0.00011 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00006 0.00006 -0.00011 -0.00001 0.00001 -0.00001 -0.00014 -0.00025 -0.00021 -0.00007 -0.00003 0.00006 0.00002 -0.00028 0.00006 0.00008 0.00005 0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00005 -0.00035 0.00022 0.00027 -0.00010 0.00005 -0.00008 -0.00012 0.00017 -0.00011 0.00000 0.00008 0.00000 0.00236 -0.00016 0.00035 0.00048 0.00041 0.00299 0.00311 0.00305 0.00142 -0.00444 -0.00466 -0.00447 -0.00001 -0.00002 -0.00003 -0.00012 -0.00013 -0.00015 -0.00028 -0.00028 -0.00030 0.00001 0.00004 0.00007 0.00004 0.00007 0.00010 0.00016 0.00019 0.00022 0.00006 0.00004 -0.00005 0.00015 0.00003 -0.00025 0.00000 0.00008 0.00002 0.00000 -0.00008 0.00070 -0.00013 -0.00004 0.00007 -0.00012 -0.00011 0.00012 -0.00001 0.00017 0.00033 -0.00036 -0.00053 0.00057 0.00028 -0.00008 -0.00014 -0.00007 0.00000 -0.00009 -0.00024 0.00006 0.00014 0.00015 -0.00034 -0.00001 -0.00032 0.00043 0.00009 0.00012 0.00031 -0.00010 -0.00042 -0.00006 0.00020 0.00007 0.00077 0.00193 0.00080 0.00076 0.00111 -0.00038 -0.00041 -0.00007 0.00029 0.00033 0.00064 0.00058 0.00002 0.00004 0.00000 -0.00029 -0.00028 -0.00031 -0.00008 -0.00006 -0.00010 0.00261 0.00268 0.00242 0.00255 0.00262 0.00236 0.00208 0.00215 0.00190 0.00017 0.00005 -0.00004 0.00004 0.00013 -0.00023 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00064 -0.00007 -0.00015 0.00006 -0.00011 -0.00012 -0.00002 -0.00026 -0.00005 0.00026 -0.00040 -0.00047 0.00060 -0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00007 -0.00018 0.00004 0.00012 0.00010 -0.00068 0.00022 -0.00005 0.00034 0.00015 0.00003 0.00019 0.00007 -0.00054 -0.00006 0.00028 0.00006 0.00313 0.00176 0.00115 0.00125 0.00152 0.00261 0.00270 0.00298 0.00172 -0.00412 -0.00402 -0.00389 0.00001 0.00002 -0.00003 -0.00042 -0.00041 -0.00046 -0.00036 -0.00035 -0.00040 0.00262 0.00271 0.00249 0.00259 0.00268 0.00246 0.00225 0.00234 0.00212 2.58803 2.76857 1.94853 2.46965 2.81393 2.92228 2.09099 2.08578 2.08654 2.08921 2.08981 2.91503 2.09676 2.09359 2.08934 2.08717 2.08714 2.06579 2.05833 2.12630 1.94903 1.97235 1.98736 1.89102 1.86227 1.92152 1.92187 1.87569 1.92675 1.94179 1.92650 1.88924 1.89289 1.88525 1.91895 1.94278 1.86936 1.93416 1.90573 1.89119 1.92762 1.92826 1.93513 1.89193 1.89285 1.88679 -2.96845 -0.09385 1.59307 -2.54583 -0.53087 -1.27061 0.87367 2.88863 -3.11053 -2.07291 0.07722 2.14159 -1.04743 1.05048 -3.13998 3.10824 -1.07704 1.01570 1.04315 3.14106 -1.04939 -3.03016 -0.93711 1.15437 1.09786 -3.09229 -1.00080 -0.98401 1.10903 -3.08266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000040 0.007131 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.455631e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 4 4 4 5 5 5 6 6 6 7 7 7 3 4 15 3 6 5 8 9 10 11 12 7 13 14 16 17 18 1.3694 1.465 1.0311 1.3069 1.489 1.5465 1.1065 1.1037 1.1041 1.1056 1.1059 1.5422 1.1096 1.108 1.1056 1.1045 1.1045 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 3 3 4 3 1 1 1 1 5 5 8 4 4 4 10 10 11 2 2 2 7 7 13 6 6 6 16 16 17 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 15 15 6 2 5 8 9 8 9 9 10 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 118.3626 117.9488 121.831 111.6561 113.0303 113.8945 108.3134 106.7006 110.0962 110.1181 107.4699 110.3937 111.2607 110.3909 108.2432 108.4476 108.0116 109.9872 111.3006 107.1091 110.7999 109.1818 108.3554 110.4335 110.477 110.9057 108.4029 108.4362 108.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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|-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 D26 D27 D28 D29 4 15 3 3 3 15 15 15 6 3 3 3 1 1 1 8 8 8 9 9 9 2 2 2 13 13 13 14 14 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 3 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 2 5 8 9 5 8 9 1 7 13 14 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 -170.2591 -5.4784 91.2103 -145.9366 -30.5041 -72.9501 49.903 165.3355 -178.3186 -118.533 4.6546 122.9271 -60.014 60.1867 -179.9056 178.1129 -61.6864 58.2213 59.7886 179.9894 -60.1029 -173.7651 -53.8482 65.998 62.7544 -177.3287 -57.4825 -56.5083 63.4086 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.115251 0.000000 1.346018 1.245835 0.000000 1.432837 3.456487 2.402535 0.000000 2.418565 4.204393 3.195576 1.516575 0.000000 3.448227 1.462127 2.243940 4.645639 5.298147 0.000000 4.536129 2.424826 3.542285 5.873623 6.526818 1.514953 0.000000 2.046955 4.129457 3.237344 1.094446 2.154549 5.427339 6.534858 0.000000 2.073020 3.734289 2.548076 1.094925 2.170416 4.691684 6.047003 1.772830 0.000000 2.704838 4.025208 3.021584 2.167267 1.095248 4.883793 6.168787 3.071828 2.528481 0.000000 2.683072 4.391352 3.618933 2.166440 1.095145 5.590842 6.644377 2.504784 3.082581 1.768881 0.000000 3.367095 5.229595 4.148757 2.157033 1.094287 6.284567 7.565672 2.497765 2.512383 1.773633 1.773959 0.000000 3.803311 2.110064 2.555018 4.848160 5.213692 1.096358 2.145688 5.763509 4.876109 4.593556 5.526713 6.174934 0.000000 3.796554 2.110866 2.545093 4.836934 5.666497 1.096448 2.145460 5.595767 4.647509 5.280806 6.125119 6.559755 1.776110 0.000000 1.015227 2.233684 2.019270 2.165448 3.011474 3.692945 4.482984 2.379632 2.968547 3.418866 2.921042 3.967596 4.176743 4.181407 0.000000 5.490531 3.382094 4.379309 6.767367 7.381789 2.157641 1.094128 7.487443 6.836253 6.921279 7.561619 8.396095 2.482111 2.481604 5.525980 0.000000 4.666767 2.686585 3.843622 6.036194 6.882285 2.163218 1.095176 6.545187 6.218528 6.681713 6.980694 7.908659 3.064134 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0.11419 0.15454 -0.68931 -0.16744 -0.16459 -0.14261 0.50527 0.56331 -0.22146 0.06021 -0.12273 0.51685 0.35066 0.24617 -0.22441 0.23638 -0.37705 -0.41674 -0.16431 -1.24872 -0.26281 -0.77212 0.62222 -0.57769 -1.59587 -0.56497 -0.88330 -0.66714 -0.69794 0.36634 -0.02166 -0.24331 -0.05159 -0.20068 0.07065 -0.02937 -0.11835 -0.03700 -0.11983 0.00075 -0.00613 -0.01608 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 91 92 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15916 0.83117 0.83983 0.64149 0.94610 1.13564 1.03004 0.08083 0.37557 0.25153 1.15979 0.83030 0.89047 0.82946 0.88760 0.96316 1.05370 -0.05635 0.28528 0.28709 1.15999 0.83008 0.91521 0.82574 0.89111 0.90622 1.05144 -0.06004 0.22910 0.21632 1.17425 0.81433 0.73911 0.57738 0.80283 0.92357 0.94142 0.07835 0.11957 0.18618 1.17423 0.81437 0.73114 0.65085 0.91935 0.88969 0.91742 0.19687 0.14862 0.20129 1.17428 0.81423 0.74266 0.59783 0.83713 0.92261 0.90556 0.06653 0.18559 0.15392 1.17421 0.81434 0.72921 0.65547 0.88876 0.92688 0.91262 0.16601 0.22580 0.19223 0.51933 0.27178 0.51603 0.24952 0.51265 0.25259 0.51413 0.27422 0.51436 0.27626 0.51782 0.26739 0.51773 0.26725 0.49351 0.20778 0.51510 0.28215 0.51368 0.26463 0.51379 0.26454 1.4445 0.2159 -0.0962 1.4637 -38.4863 -43.4223 -44.0202 2.7758 -2.1389 -0.2858 3.4899 -1.4460 -2.0439 2.7758 -2.1389 -0.2858 6.7462 4.0699 0.4273 0.7586 2.4082 5.5182 2.5195 3.2324 -0.6962 -2.0809 -1481.2492 -129.3828 -100.9687 19.1650 -3.3879 8.0877 -3.1305 -2.2329 1.8731 -270.3558 -265.6394 -39.4849 -2.5417 -2.0583 5.0746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.232386 0.000000 1.369439 1.306861 0.000000 1.465038 3.578264 2.434721 0.000000 2.524589 4.352841 3.322966 1.546525 0.000000 3.565444 1.488998 2.315431 4.746747 5.453314 0.000000 4.520365 2.483029 3.391129 5.674033 6.033597 1.542229 0.000000 2.095086 4.305032 3.274231 1.106495 2.189067 5.566260 6.574796 0.000000 2.072180 3.795970 2.508563 1.103736 2.187283 4.702201 5.754063 1.782087 0.000000 2.802449 4.127006 3.158856 2.191105 1.104139 5.010476 5.407725 3.105393 2.531029 0.000000 2.817676 4.591323 3.793814 2.203175 1.105561 5.822525 6.260498 2.558024 3.112307 1.790438 0.000000 3.467387 5.375154 4.256759 2.192399 1.105914 6.416789 7.034607 2.522958 2.533902 1.793031 1.789252 0.000000 3.749482 2.156075 2.382960 4.669857 5.382371 1.109595 2.196593 5.553835 4.377795 4.866163 5.944834 6.229261 0.000000 4.181842 2.101281 3.045023 5.440907 6.324181 1.107961 2.174606 6.129400 5.381399 5.990324 6.665468 7.284030 1.798075 0.000000 1.031137 2.384027 2.064520 2.191590 2.997536 3.862910 4.666484 2.497763 3.014568 3.366565 2.902725 3.984050 4.305042 4.371461 0.000000 5.518070 3.442903 4.301312 6.631174 7.011241 2.188925 1.105602 7.547581 6.596884 6.328203 7.302169 7.972017 2.560889 2.495266 5.720657 0.000000 4.734633 2.694858 3.823253 6.010683 6.347033 2.188682 1.104542 6.821172 6.268601 5.816044 6.390167 7.408181 3.112185 2.540220 4.636178 1.792600 0.000000 4.443798 2.797798 3.390585 5.410834 5.505209 2.194114 1.104530 6.397875 5.506674 4.742041 5.737397 6.466336 2.533891 3.099603 4.664300 1.792966 1.788328 0.000000 6.9907042 1.0113225 0.9431479 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= 91 91 91 91 91 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2002 LenP2D= 7168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 91 91 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -322.595697095364 -322.632992190716 -0.037295095352 -322.714953853775 -0.081961663059 -322.331216356691 0.383737497085 -322.724572557308 -0.393356200617 -322.771578484876 -0.047005927568 -322.772229724591 -0.000651239716 -322.772355324649 -0.000125600058 -322.772361848998 -0.000006524348 -322.772388267208 -0.000026418210 -322.772388211417 0.000000055791 -322.772388292136 -0.000000080719 -322.772388303277 -0.000000011141 -322.772388306978 -0.000000003701 -322.772388307178 -0.000000000200 -322.772388307179 -0.000000000001 -322.772388307 16 3.218695820342e+02 -1.361380355378e+03 4.120352348073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10115611. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68318945e-01 8.49610842e-02 -3.78382488e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011100828 0.007624897 0.008596239 -0.065641573 0.007152599 -0.029628314 0.051836448 -0.006626811 0.024579774 0.005129769 0.000421724 -0.002915898 0.011284453 -0.007952554 0.001114749 -0.012023426 -0.001290208 -0.000538625 -0.005785519 0.000990630 -0.002761002 0.005986645 0.006113830 0.000447384 -0.000332679 -0.000099973 0.005553016 -0.003533517 -0.004009607 0.002295833 0.000563113 0.000549818 -0.006357844 0.008249767 -0.002529359 0.001658811 0.001612602 -0.008183368 0.003012027 0.000493582 0.000646996 0.008838642 -0.002081272 0.005936630 -0.010252058 -0.006533814 -0.002730299 0.002713389 -0.000746614 0.005934370 -0.000546044 0.000421205 -0.001949317 -0.005810078 0.065641573 0.013562929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -322.785306352554 -322.785561173423 -0.000254820870 -322.785556484277 0.000004689146 -322.785561244572 -0.000004760295 -322.785568340695 -0.000007096123 -322.785569684615 -0.000001343920 -322.785689593521 -0.000119908906 -322.785689641243 -0.000000047723 -322.785689629230 0.000000012014 -322.785689642704 -0.000000013474 -322.785689643494 -0.000000000790 -322.785689643551 -0.000000000057 -322.785689643561 -0.000000000010 -322.785689644 13 3.212374444412e+02 -1.349649875357e+03 4.065832604137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10115251. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 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 91 92 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.059166 -14.030670 -14.000499 -9.936529 -9.908991 -9.890482 -9.878176 -0.961200 -0.822424 -0.706504 -0.662973 -0.598077 -0.556537 -0.532774 -0.451395 -0.428316 -0.396584 -0.389259 -0.383409 -0.345404 -0.337556 -0.332393 -0.313256 -0.310214 -0.304291 -0.283209 -0.187141 -0.177365 -0.048077 0.073698 0.103538 0.105293 0.115393 0.120282 0.130632 0.146597 0.162406 0.166677 0.169643 0.179781 0.183488 0.186828 0.201819 0.207385 0.234620 0.258559 0.266150 0.274159 0.278272 0.281716 0.295362 0.301231 0.322367 0.333438 0.389945 0.395653 0.407381 0.438608 0.513114 0.517372 0.541421 0.593081 0.605741 0.666386 0.675873 0.714775 0.774212 0.842867 0.871492 0.895200 0.927733 0.978095 1.004247 1.029057 1.067276 1.076008 1.078383 1.087694 1.107420 1.112381 1.172829 1.309574 1.326212 1.330888 1.425946 22.494959 22.522012 22.621250 22.642901 31.304968 31.449421 31.540473 22.048670 22.046578 22.048007 15.959578 15.958171 15.957464 15.957593 2.096208 1.969716 1.539844 1.529345 1.632361 1.462143 1.513538 1.343833 1.334031 1.062968 1.090477 1.252986 1.328476 1.171767 1.287969 1.264583 1.231108 1.342554 1.442154 1.856489 1.890111 2.166795 1.457912 1.039546 1.250466 1.033262 1.368293 1.438620 1.246649 0.975568 1.171849 1.257602 1.027901 1.017958 1.199911 1.303749 1.264938 1.918421 1.402459 1.327119 1.551995 1.238392 1.623063 1.365549 1.353213 1.386561 1.819758 2.814473 2.258540 2.651270 2.746920 2.068493 2.589021 2.274491 1.944116 2.016189 2.142060 2.122635 2.088492 2.313857 2.677535 2.995188 3.024454 2.930577 3.059932 2.738728 2.556012 2.532038 2.545257 2.565115 2.647035 2.780147 2.610727 3.049738 3.317887 2.990951 3.096007 3.698184 57.410382 57.410808 57.379707 57.380001 80.113631 80.072451 80.037521 3.212374444412D+02 PT793S 2017-06-20T02:32:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C H H H H H H H H H H H -0.291358 -0.130507 0.034837 -0.356994 -0.643839 -0.400344 -0.685528 0.208885 0.234446 0.234757 0.211651 0.209377 0.214792 0.215014 0.298708 0.202740 0.221692 0.221671 0.00000 -9.89048 -9.87818 -0.96120 -0.82242 -0.70650 -0.66297 -0.59808 -0.55654 -0.53277 -0.45139 -0.42832 -0.39658 -0.38926 -0.38341 -0.34540 -0.33756 -0.33239 -0.31326 -0.31021 -0.30429 -0.28321 -0.18714 -0.17736 -0.04808 0.07370 0.10354 0.10529 0.11539 0.12028 0.13063 0.14660 0.16241 0.16668 0.16964 0.17978 0.18349 0.18683 0.20182 0.20738 0.23462 0.25856 0.26615 0.27416 0.27827 0.28172 0.29536 0.30123 0.32237 0.33344 0.38994 0.39565 0.40738 0.43861 0.51311 0.51737 0.54142 0.59308 0.60574 0.66639 0.67587 0.71477 0.77421 0.84287 0.87149 0.89520 0.92773 0.97810 1.00425 1.02906 1.06728 1.07601 1.07838 1.08769 1.10742 1.11238 1.17283 1.30957 1.32621 1.33089 1.42595 22.49496 22.52201 22.62125 22.64290 31.30497 31.44942 31.54047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05917 -14.03067 -14.00050 -9.93653 -9.90899 -9.89048 -9.87818 -0.96120 -0.82242 -0.70650 -0.66297 -0.59808 -0.55654 -0.53277 -0.45139 -0.42832 -0.39658 -0.38926 -0.38341 -0.34540 -0.33756 -0.33239 -0.31326 -0.31021 -0.30429 -0.28321 -0.18714 -0.17736 -0.04808 0.07370 0.10354 0.10529 0.11539 0.12028 0.13063 0.14660 0.16241 0.16668 0.16964 0.17978 0.18349 0.18683 0.20182 0.20738 0.23462 0.25856 0.26615 0.27416 0.27827 0.28172 0.29536 0.30123 0.32237 0.33344 0.38994 0.39565 0.40738 0.43861 0.51311 0.51737 0.54142 0.59308 0.60574 0.66639 0.67587 0.71477 0.77421 0.84287 0.87149 0.89520 0.92773 0.97810 1.00425 1.02906 1.06728 1.07601 1.07838 1.08769 1.10742 1.11238 1.17283 1.30957 1.32621 1.33089 1.42595 22.49496 22.52201 22.62125 22.64290 31.30497 31.44942 31.54047 0.00053 0.59302 0.00005 0.00000 0.00000 0.00001 0.00000 -0.07033 -0.09091 -0.00299 0.04171 0.02527 0.03562 0.00268 0.01553 -0.00101 -0.00044 -0.00144 0.01611 -0.00225 -0.00964 -0.00844 -0.00338 -0.00380 -0.00168 0.00898 -0.00773 0.02454 0.00572 0.07153 -0.00630 0.02878 -0.00801 0.01051 -0.02431 -0.01512 -0.00411 0.01187 -0.00282 -0.00214 -0.00052 -0.00122 0.00704 -0.00287 0.02707 0.01610 -0.00998 0.00194 0.01221 0.01942 -0.00765 0.01876 0.00761 -0.01576 0.02685 -0.01118 0.00251 0.00943 0.00406 -0.00733 -0.00536 0.01012 0.01604 0.01194 -0.00040 -0.01978 0.02518 0.02930 0.03028 -0.03509 0.01422 -0.00858 -0.02507 0.01306 -0.01622 -0.00592 -0.02077 -0.00331 0.03123 -0.01540 0.03849 0.05988 -0.06450 -0.06100 0.05438 -0.01193 0.00130 0.00056 0.00140 -0.77301 -1.52172 -0.43465 0.00048 0.44322 0.00006 0.00006 0.00002 0.00006 0.00000 -0.09020 -0.11696 -0.00386 0.05395 0.03275 0.04617 0.00343 0.02034 -0.00133 -0.00069 -0.00186 0.02110 -0.00296 -0.01256 -0.01111 -0.00459 -0.00506 -0.00222 0.01186 -0.01026 0.03256 0.00769 0.09342 -0.00785 0.03647 -0.01065 0.01371 -0.03185 -0.01877 -0.00656 0.01637 -0.00369 -0.00287 -0.00075 -0.00175 0.00781 -0.00375 0.03562 0.02185 -0.01324 0.00228 0.01627 0.02631 -0.01037 0.02578 0.01117 -0.02235 0.03608 -0.01751 0.00402 0.01314 0.00595 -0.01237 -0.00873 0.01514 0.02462 0.01864 -0.00011 -0.03070 0.04095 0.04345 0.04784 -0.05372 0.02101 -0.01476 -0.03997 0.01881 -0.02606 -0.00935 -0.03256 -0.00559 0.05025 -0.02356 0.06457 0.09922 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-0.07423 -0.00945 -0.02233 0.06243 0.04493 -0.12959 0.11941 0.03892 -0.00450 0.01250 -0.10900 -0.08799 -0.08048 -0.57995 -0.72117 -0.39837 0.27686 0.15711 -0.09918 0.12461 -0.86471 1.00784 1.29490 0.11854 0.89793 0.69223 -0.00902 0.25297 -0.00328 0.30198 0.11611 -0.16784 -0.37284 -0.09549 -0.48954 -0.18364 0.42394 -0.31950 0.50492 -0.15189 0.26108 0.41365 -0.00273 -0.18187 0.41372 0.09117 0.21274 -0.43233 -0.51214 0.10102 -1.16170 0.34710 -0.73925 0.60217 0.01057 0.27715 2.06025 -0.43406 0.39589 -0.18269 -0.23077 0.47164 -0.48413 0.21767 -0.10462 0.05621 -0.03372 -0.12350 -0.02180 -0.11223 0.00928 -0.02090 -0.00744 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 91 92 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15924 0.83116 0.84056 0.67158 0.91269 1.05254 1.10727 0.07416 0.29204 0.35133 1.15996 0.83023 0.89796 0.84446 0.86109 1.00652 0.97076 -0.02164 0.29639 0.29955 1.16015 0.83000 0.92317 0.82786 0.85598 0.99044 0.94372 -0.03866 0.25473 0.25916 1.17432 0.81435 0.73712 0.59753 0.81050 0.89932 0.92293 0.09421 0.13946 0.14490 1.17427 0.81441 0.72873 0.66899 0.91940 0.89595 0.88822 0.21307 0.17611 0.16222 1.17436 0.81424 0.74281 0.61555 0.82943 0.90982 0.89054 0.07456 0.19141 0.13933 1.17426 0.81441 0.72904 0.66664 0.90143 0.91435 0.88755 0.19860 0.21359 0.16164 0.51402 0.27461 0.51147 0.25415 0.50898 0.25901 0.51008 0.28030 0.50886 0.27812 0.51203 0.27773 0.51318 0.27565 0.48846 0.22104 0.50973 0.28378 0.50906 0.26427 0.51031 0.27121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C H H H H H H H H H H H -0.292577 -0.145283 -0.006544 -0.334631 -0.641368 -0.382049 -0.661509 0.211366 0.234388 0.232013 0.209628 0.213014 0.210242 0.211166 0.290500 0.206488 0.226673 0.218482 0.00000 6.14600351e-01 -1.39544432e-01 -1.39778121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5622 -0.3547 -0.3553 1.6408 -36.1708 -44.6178 -44.6363 2.0991 -1.5917 -0.5873 5.6375 -2.8095 -2.8280 2.0991 -1.5917 -0.5873 5.4514 -7.9992 -7.9225 5.0538 -1.6179 2.9559 1.2401 -1.8124 -4.1204 -2.9141 -1350.9148 -166.4002 -147.8078 14.2273 11.5195 22.6591 -28.4153 14.4969 -30.0570 -260.2670 -258.6704 -51.5731 -12.3753 1.4654 4.8721 0 -322.7856896 9.477E-9 6.041E-5 4.1913607,-2.0887824,-2.1025783,1.5606576,-1.1834189,-0.4366794 C01 [X(C4H11N3)] 0.6146004 -0.1395444 -0.1397781 @ 0.000000415 -0.000028358 -0.000063617 -0.000040980 0.000003277 -0.000148847 0.000049139 -0.000017606 0.000079516 0.000023523 0.000033547 -0.000017330 -0.000016809 0.000022694 0.000014088 0.000029228 0.000005252 0.000282246 -0.000082766 -0.000041930 -0.000223736 0.000030257 -0.000033015 0.000015321 0.000019751 -0.000023617 0.000002750 -0.000009582 0.000001274 -0.000002646 -0.000007596 0.000012883 0.000006302 -0.000025089 0.000022767 0.000008128 0.000012611 0.000028400 -0.000030181 0.000035478 -0.000024882 -0.000012161 -0.000012013 0.000004744 0.000038774 -0.000034097 0.000025696 -0.000014644 0.000017546 -0.000025622 0.000021101 0.000010985 0.000034497 0.000044939 90.0629 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000092367 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.0629 0 1 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29746.inp" -scrdir="/scratch/" chk=000092367-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 1 1 1 1 1 1 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 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| 0.000266 0.000063 0.027365 0.010669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.458177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 299.0435000439 92 212 92 28 28 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.232387 0.000000 1.369439 1.306861 0.000000 1.465038 3.578265 2.434721 0.000000 2.524589 4.352841 3.322966 1.546525 0.000000 3.565443 1.488997 2.315431 4.746747 5.453314 0.000000 4.520364 2.483027 3.391128 5.674033 6.033596 1.542228 0.000000 2.095086 4.305032 3.274231 1.106495 2.189067 5.566260 6.574796 0.000000 2.072180 3.795970 2.508563 1.103735 2.187284 4.702201 5.754063 1.782086 0.000000 2.802449 4.127006 3.158856 2.191105 1.104139 5.010476 5.407724 3.105393 2.531029 0.000000 2.817676 4.591323 3.793813 2.203174 1.105560 5.822525 6.260498 2.558024 3.112307 1.790437 0.000000 3.467388 5.375155 4.256759 2.192400 1.105914 6.416790 7.034607 2.522958 2.533902 1.793031 1.789252 0.000000 3.749482 2.156075 2.382961 4.669857 5.382371 1.109595 2.196593 5.553835 4.377795 4.866164 5.944834 6.229262 0.000000 4.181841 2.101281 3.045023 5.440907 6.324181 1.107962 2.174606 6.129400 5.381399 5.990324 6.665467 7.284030 1.798075 0.000000 1.031137 2.384028 2.064519 2.191590 2.997536 3.862909 4.666483 2.497764 3.014568 3.366565 2.902726 3.984051 4.305042 4.371460 0.000000 5.518070 3.442902 4.301313 6.631174 7.011241 2.188925 1.105603 7.547582 6.596884 6.328203 7.302169 7.972018 2.560889 2.495266 5.720657 0.000000 4.734633 2.694857 3.823253 6.010683 6.347033 2.188682 1.104542 6.821172 6.268601 5.816043 6.390166 7.408182 3.112185 2.540221 4.636178 1.792600 0.000000 4.443798 2.797797 3.390585 5.410834 5.505209 2.194114 1.104530 6.397875 5.506674 4.742041 5.737397 6.466337 2.533891 3.099603 4.664300 1.792966 1.788328 0.000000 C4H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:6.2,7.2/rA:18NN2N2CCCCHHHHHHHHHHH/rB:;s1s2;s1;s4;s2;s6;s4;s4;s5;s5;s5;s6;s6;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 6.9907059 1.0113225 0.9431479 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= 2080 NPrTT= 10333 LenC2= 2002 LenP2D= 7168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -322.619787089390 -322.677179630324 -0.057392540934 -322.692618640734 -0.015439010410 -322.450992974032 0.241625666702 -322.759566637392 -0.308573663360 -322.784507070052 -0.024940432660 -322.785585519722 -0.001078449670 -322.785639667049 -0.000054147327 -322.785649568790 -0.000009901741 -322.785650290018 -0.000000721228 -322.785668672755 -0.000018382737 -322.785668689166 -0.000000016411 -322.785668681439 0.000000007728 -322.785668725450 -0.000000044011 -322.785668727926 -0.000000002476 -322.785668727960 -0.000000000035 -322.785668727964 -0.000000000004 -322.785668727965 -0.000000000001 -322.785668728 18 3.212375566008e+02 -1.349650131332e+03 4.065834059592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10115407. IVT= 45238 IEndB= 45238 NGot= 402653184 MDV= 393455166 LenX= 393455166 LenY= 393446261 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10110082. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.14D-15 1.75D-09 XBig12= 2.10D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.14D-15 1.75D-09 XBig12= 1.61D+02 3.63D+00. 54 vectors produced by pass 2 Test12= 3.14D-15 1.75D-09 XBig12= 1.78D-01 6.26D-02. 54 vectors produced by pass 3 Test12= 3.14D-15 1.75D-09 XBig12= 2.19D-05 8.32D-04. 22 vectors produced by pass 4 Test12= 3.14D-15 1.75D-09 XBig12= 5.71D-10 2.53D-06. 3 vectors produced by pass 5 Test12= 3.14D-15 1.75D-09 XBig12= 1.06D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.836 -1.657 52.497 1.181 -0.998 56.545 186.497 -4.079 75.163 -4.201 -3.940 94.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.200S 2017-06-20T02:33:59.000+02:00 -14.05916 -14.03065 -14.00049 -9.93653 -9.90899 -9.89048 -9.87818 -0.96119 -0.82242 -0.70650 -0.66297 -0.59808 -0.55653 -0.53277 -0.45139 -0.42831 -0.39658 -0.38926 -0.38340 -0.34541 -0.33756 -0.33239 -0.31325 -0.31021 -0.30429 -0.28321 -0.18713 -0.17736 -0.04807 0.07370 0.10353 0.10529 0.11536 0.12028 0.13063 0.14660 0.16241 0.16668 0.16965 0.17977 0.18348 0.18683 0.20182 0.20737 0.23462 0.25856 0.26614 0.27416 0.27828 0.28171 0.29537 0.30121 0.32237 0.33343 0.38995 0.39565 0.40737 0.43858 0.51311 0.51737 0.54143 0.59309 0.60574 0.66639 0.67592 0.71480 0.77421 0.84288 0.87149 0.89521 0.92774 0.97809 1.00424 1.02909 1.06728 1.07601 1.07838 1.08770 1.10742 1.11239 1.17283 1.30958 1.32621 1.33088 1.42593 22.49496 22.52201 22.62125 22.64290 31.30498 31.44944 31.54048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C H H H H H H H H H H H -0.292539 -0.145260 -0.006540 -0.334650 -0.641334 -0.382109 -0.661556 0.211358 0.234393 0.232000 0.209623 0.213018 0.210253 0.211181 0.290490 0.206498 0.226681 0.218492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N N C C C C -0.002048 -0.145260 -0.006540 0.111101 0.013307 0.039324 -0.009884 0.00000 6.21137486e-01 1.75178321e-01 1.77984918e-02 1.08836091e+02 -1.65694716e+00 5.24973637e+01 1.18115533e+00 -9.98394002e-01 5.65454380e+01 -15.4787 -6.4759 -3.2692 -0.0007 -0.0006 -0.0003 36.7755 48.0372 116.7963 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5051 48.0290 116.7846 166.8260 218.1108 222.2605 272.6568 359.3663 432.0566 483.6417 543.1155 609.4486 773.0804 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