Gaussian 09 GINC-KIMIK2021 CBGUSER 000100823 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8859.inp" -scrdir="/scratch/" chk=000100823.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 000100823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 0 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 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 R18 R19 R20 1 1 2 3 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 6 8 8 4 8 9 5 10 7 11 12 13 14 15 16 17 18 19 20 21 1.4322 1.3725 1.2295 1.3737 1.3969 1.4576 1.247 1.4616 1.5139 1.0956 1.0957 1.0936 1.0951 1.0949 1.0932 1.0941 1.0942 1.0951 1.0951 1.0938 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 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 A30 A31 A32 A33 6 4 4 8 3 4 1 1 1 7 7 11 6 6 6 13 13 14 1 1 2 3 3 3 16 16 17 5 5 5 19 19 20 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 5 10 7 11 12 11 12 12 13 14 15 14 15 15 2 3 3 16 17 18 17 18 18 19 20 21 20 21 21 116.0322 119.3505 121.2895 119.36 114.157 111.6608 109.0048 109.4414 109.4397 109.7437 109.7395 109.4569 110.9611 110.5965 110.5993 108.8441 108.8504 106.8757 123.2412 112.3639 124.3949 111.6746 109.0808 109.0805 108.4435 108.4468 110.105 111.0346 111.0418 109.2853 109.2031 108.0882 108.0944 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|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 8 8 8 6 6 8 9 4 4 9 9 4 4 4 8 8 8 3 4 4 4 1 1 1 11 11 11 12 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 4 4 8 8 8 8 9 9 9 9 9 9 5 10 10 10 7 7 7 7 7 7 7 7 7 7 11 12 2 3 5 5 1 2 1 2 16 17 18 16 17 18 10 19 20 21 13 14 15 13 14 15 13 14 15 -179.9999 -59.9693 59.9757 0.0027 -179.9384 179.9916 -0.0017 -0.0625 179.9972 179.9309 -0.0093 -180.0 60.1517 -60.1477 0.0067 -119.8416 119.859 -179.9368 60.8575 -60.8455 -180.0 -179.9877 -59.0926 59.1074 60.1685 -178.9364 -60.7363 -60.1486 60.7465 178.9465 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 93 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3215 LenP2D= 11125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.51D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00877 0.00930 0.01266 0.01307 0.01644 0.01733 0.02056 0.03289 0.04617 0.05520 0.05670 0.05823 0.06598 0.07494 0.07804 0.09845 0.10243 0.10838 0.13532 0.15318 0.15620 0.16000 0.16000 0.16002 0.16029 0.16039 0.16260 0.16444 0.20848 0.22362 0.24746 0.25000 0.25124 0.25409 0.26053 0.29838 0.32460 0.34163 0.34170 0.34233 0.34243 0.34307 0.34326 0.34338 0.34362 0.34426 0.34586 0.35579 0.37155 0.39035 0.40196 0.47577 0.51857 0.59385 0.75159 0.92073 RFO step: Lambda=-9.27050696D-07. 1 2 3 0.00136971 0.00000179 0.00000000 0.00000134 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 A32 A33 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 2.83140 2.61708 2.37654 2.64236 2.66707 2.79109 2.45739 2.81902 2.88030 2.08755 2.08756 2.08839 2.08445 2.08445 2.07585 2.08467 2.08466 2.08981 2.08982 2.07962 1.99723 2.06204 2.12840 2.09274 1.95060 1.93040 1.85305 1.89228 1.89231 1.96671 1.96671 1.89005 1.91441 1.93572 1.93571 1.89292 1.89292 1.89106 2.17671 1.96730 2.13918 1.87645 1.91843 1.91840 1.93461 1.93460 1.88169 1.94324 1.94342 1.87761 1.88404 1.90760 1.90766 -3.14154 -1.02412 1.02422 -0.00100 -3.14043 -3.14150 0.00023 -0.00092 -3.14040 3.14053 0.00106 3.14157 1.03418 -1.03426 0.00012 -2.10727 2.10748 3.14071 1.05271 -1.05085 -3.14075 3.14158 -1.05109 1.05107 1.07265 -3.12002 -1.01787 -1.07263 1.01788 3.12004 0.00000 0.00010 0.00029 0.00016 0.00033 0.00002 0.00001 0.00003 0.00010 0.00011 0.00011 0.00013 0.00006 0.00006 0.00014 0.00004 0.00004 0.00011 0.00009 0.00008 -0.00010 -0.00001 0.00012 -0.00012 0.00027 0.00017 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00010 0.00001 0.00002 0.00005 0.00005 -0.00002 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00008 0.00000 -0.00001 0.00006 -0.00008 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00084 0.00023 0.00025 0.00050 0.00015 0.00017 0.00043 -0.00006 0.00028 0.00022 0.00022 0.00015 0.00004 0.00004 0.00011 0.00004 0.00005 0.00016 0.00016 0.00005 0.00000 -0.00011 0.00025 -0.00015 0.00013 0.00009 0.00023 0.00045 0.00042 -0.00015 -0.00015 -0.00072 -0.00022 -0.00012 -0.00011 0.00009 0.00009 0.00028 -0.00010 0.00000 0.00010 -0.00039 -0.00012 -0.00009 0.00039 0.00040 -0.00019 0.00019 0.00017 0.00001 -0.00052 0.00008 0.00008 -0.00001 0.00018 -0.00019 0.00091 -0.00108 -0.00003 -0.00018 0.00084 -0.00110 0.00098 -0.00096 0.00007 -0.00010 0.00027 -0.00008 -0.00025 0.00011 0.00005 -0.00028 0.00013 -0.00007 0.00003 -0.00008 0.00012 -0.00058 -0.00068 -0.00049 0.00060 0.00050 0.00070 0.00057 -0.00002 0.00004 -0.00023 0.00045 -0.00009 -0.00042 0.00004 0.00006 0.00009 0.00009 0.00019 0.00011 0.00012 0.00023 0.00006 0.00007 0.00012 0.00009 0.00014 -0.00031 0.00007 0.00014 -0.00021 0.00022 0.00038 -0.00012 -0.00004 -0.00004 0.00006 0.00005 0.00008 0.00006 -0.00005 -0.00005 0.00004 0.00004 -0.00004 0.00006 0.00001 -0.00007 -0.00011 0.00013 0.00008 -0.00006 -0.00005 0.00002 0.00011 -0.00009 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00008 -0.00009 -0.00011 -0.00006 0.00002 -0.00014 -0.00003 -0.00019 0.00001 0.00008 -0.00006 0.00006 0.00013 -0.00002 0.00254 0.00013 0.00018 0.00019 0.00000 0.00005 -0.00006 0.00009 0.00014 0.00003 -0.00010 -0.00004 -0.00016 -0.00027 0.00022 0.00029 0.00027 0.00060 0.00008 0.00000 -0.00002 0.00033 0.00031 0.00031 0.00034 0.00015 0.00016 0.00035 0.00010 0.00011 0.00029 0.00025 0.00019 -0.00031 -0.00004 0.00040 -0.00036 0.00035 0.00047 0.00012 0.00041 0.00037 -0.00010 -0.00010 -0.00064 -0.00015 -0.00017 -0.00016 0.00013 0.00013 0.00024 -0.00004 0.00001 0.00003 -0.00049 0.00001 -0.00001 0.00033 0.00035 -0.00018 0.00029 0.00008 0.00003 -0.00056 0.00007 0.00010 -0.00003 0.00015 -0.00018 0.00099 -0.00117 -0.00014 -0.00024 0.00086 -0.00124 0.00095 -0.00115 0.00008 -0.00002 0.00020 -0.00002 -0.00012 0.00010 0.00259 -0.00015 0.00031 0.00012 0.00002 -0.00002 0.00006 -0.00050 -0.00054 -0.00046 0.00050 0.00045 0.00054 2.83113 2.61729 2.37683 2.64262 2.66767 2.79116 2.45739 2.81900 2.88063 2.08786 2.08786 2.08872 2.08461 2.08461 2.07619 2.08477 2.08477 2.09009 2.09007 2.07981 1.99692 2.06201 2.12880 2.09238 1.95095 1.93087 1.85317 1.89269 1.89269 1.96661 1.96661 1.88941 1.91426 1.93555 1.93555 1.89305 1.89305 1.89130 2.17667 1.96731 2.13921 1.87595 1.91844 1.91840 1.93494 1.93495 1.88151 1.94353 1.94350 1.87763 1.88348 1.90767 1.90776 -3.14156 -1.02397 1.02404 -0.00002 3.14159 3.14154 -0.00001 -0.00006 3.14154 3.14149 -0.00009 -3.14154 1.03416 -1.03406 0.00010 -2.10739 2.10758 -3.13988 1.05256 -1.05054 -3.14063 -3.14158 -1.05111 1.05113 1.07215 -3.12056 -1.01832 -1.07213 1.01834 3.12058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000082 0.004828 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.520320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 6 8 8 4 8 9 5 10 7 11 12 13 14 15 16 17 18 19 20 21 1.4983 1.3849 1.2576 1.3983 1.4114 1.477 1.3004 1.4918 1.5242 1.1047 1.1047 1.1051 1.103 1.103 1.0985 1.1032 1.1032 1.1059 1.1059 1.1005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 4 4 8 3 4 1 1 1 7 7 11 6 6 6 13 13 14 1 1 2 3 3 3 16 16 17 5 5 5 19 19 20 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 5 10 7 11 12 11 12 12 13 14 15 14 15 15 2 3 3 16 17 18 17 18 18 19 20 21 20 21 21 114.4331 118.1464 121.9483 119.9053 111.761 110.6039 106.1721 108.4196 108.4216 112.6842 112.6839 108.2919 109.6878 110.9083 110.9082 108.4565 108.4565 108.3496 124.7162 112.7179 122.5658 107.5125 109.918 109.9164 110.8449 110.8443 107.8127 111.3393 111.35 107.5789 107.9478 109.2977 109.3006 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 8 8 8 6 6 8 9 4 4 9 9 4 4 4 8 8 8 3 4 4 4 1 1 1 11 11 11 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 8 8 4 4 8 8 8 8 9 9 9 9 9 9 5 10 10 10 7 7 7 7 7 7 7 7 7 11 12 2 3 5 5 1 2 1 2 16 17 18 16 17 18 10 19 20 21 13 14 15 13 14 15 13 14 -179.9968 -58.6777 58.6835 -0.0575 180.0668 180.0051 0.0132 -0.0527 180.0685 179.9394 0.0606 -180.0014 59.2541 -59.2586 0.0068 -120.7377 120.7496 -180.0505 60.3157 -60.2095 -179.9518 -180.0006 -60.2229 60.2217 61.4583 -178.764 -58.3194 -61.4572 58.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85938 0.94823 0.86756 1.03929 1.14027 1.28035 0.19281 0.31204 0.46062 1.13247 0.85923 0.97163 0.84264 1.23316 1.11385 1.05667 0.38088 0.27960 0.39356 1.15921 0.83096 0.83605 0.67534 0.96718 0.92774 1.18271 0.10432 0.05955 0.41612 1.16001 0.82999 0.91569 0.84728 1.00642 0.99631 0.83349 -0.05250 0.16827 0.24608 1.15981 0.83033 0.89190 0.82712 0.95006 1.09334 0.84635 0.00869 0.20481 0.28131 1.17434 0.81427 0.75038 0.56765 0.68462 0.94654 0.98643 0.02323 0.08125 0.19808 1.17419 0.81433 0.72737 0.67157 0.92444 0.87303 0.93984 0.19699 0.12412 0.23373 1.17441 0.81439 0.80183 0.09549 0.86509 0.84451 0.79961 0.02589 0.10156 0.15095 1.17417 0.81436 0.73516 0.68482 0.91858 0.83072 0.96910 0.14713 0.14731 0.22186 1.17423 0.81431 0.74482 0.68478 0.94397 0.81307 0.95916 0.21327 0.10732 0.21489 0.51819 0.25955 0.51813 0.25968 0.51167 0.27530 0.51241 0.25717 0.51248 0.25704 0.50654 0.22692 0.51114 0.23961 0.51113 0.23959 0.51142 0.25090 0.51141 0.25094 0.51594 0.24922 0.4925 -1.7002 -0.0031 1.7701 -52.0829 -60.2284 -58.0944 2.6072 -0.0017 0.0010 4.7190 -3.4265 -1.2925 2.6072 -0.0017 0.0010 -16.6727 -2.0127 0.0156 24.5543 -21.6704 -0.0039 0.7572 2.7550 -0.0044 0.0015 -1655.6015 -744.4331 -78.4630 -44.4937 0.0080 -2.7945 -0.0139 0.0022 -0.0016 -391.8432 -301.9804 -130.8578 0.0167 -0.0028 -7.1650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341647 0.000000 2.327992 2.341852 0.000000 2.606175 3.578802 1.398276 0.000000 3.902707 4.575805 2.234821 1.300393 0.000000 1.498310 2.740853 3.688962 4.104407 5.400831 0.000000 2.416654 4.230707 4.738744 4.749314 6.024052 1.524188 0.000000 1.384897 1.257609 1.411352 2.410177 3.534976 2.424756 3.694943 0.000000 3.706529 2.833246 1.476979 2.514415 2.662318 4.924198 6.118390 2.500389 0.000000 4.715043 5.860453 3.571558 2.298192 1.491763 6.170742 6.464489 4.708357 4.154076 0.000000 2.123968 2.679484 3.991772 4.579424 5.838303 1.104686 2.200491 2.677997 5.074091 6.701301 0.000000 2.123995 2.678894 3.991152 4.578812 5.837418 1.104687 2.200489 2.678071 5.073079 6.700816 1.790723 0.000000 3.391443 4.870193 5.714756 5.827701 7.111184 2.163193 1.105127 4.555096 7.036777 7.569121 2.549941 2.549930 0.000000 2.666961 4.654217 4.845575 4.669101 5.886576 2.177119 1.103046 3.974991 6.258919 6.185719 3.113557 2.547775 1.791606 0.000000 2.666948 4.654559 4.846096 4.669716 5.887469 2.177116 1.103044 3.974949 6.259750 6.186263 2.547769 3.113553 1.791605 1.788711 0.000000 3.885200 2.321955 2.089158 3.388273 3.732726 4.842554 6.201545 2.517334 1.098490 5.220958 4.851932 4.851043 7.004831 6.450832 6.451507 0.000000 4.328752 3.594974 2.123339 2.819098 2.650173 5.584592 6.711651 3.225684 1.103157 4.059713 5.889878 5.611158 7.652570 6.688695 6.923927 1.812748 0.000000 4.329330 3.595640 2.123317 2.819101 2.650024 5.585603 6.712799 3.225735 1.103154 4.059093 5.613375 5.889778 7.653883 6.924034 6.690775 1.812739 1.782822 0.000000 4.723413 6.091673 3.924856 2.613764 2.156142 6.106318 6.248678 4.904076 4.670939 1.105878 6.793348 6.552984 7.336793 5.790980 6.061357 5.689596 4.457799 4.801710 0.000000 4.722604 6.090809 3.923986 2.613155 2.156279 6.105764 6.248464 4.902898 4.670379 1.105883 6.552739 6.792404 7.336665 6.060818 5.791284 5.688832 4.801884 4.456957 1.788760 0.000000 5.741656 6.674375 4.336521 3.215981 2.104295 7.216722 7.559763 5.593081 4.609345 1.100488 7.714390 7.713899 8.664750 7.276230 7.276769 5.707100 4.364162 4.363165 1.799562 1.799599 0.000000 1.9060044 0.7581004 0.5499795 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3206 LenP2D= 11032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.90D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.868660060233 -510.938120616703 -0.069460556469 -511.016380024381 -0.078259407679 -510.560005041772 0.456374982610 -511.092185559692 -0.532180517921 -511.121415881992 -0.029230322300 -511.127890881595 -0.006474999603 -511.128143716456 -0.000252834861 -511.128158515137 -0.000014798681 -511.128161036520 -0.000002521383 -511.128141878137 0.000019158384 -511.128141501612 0.000000376525 -511.128142028952 -0.000000527340 -511.128142025399 0.000000003553 -511.128142038658 -0.000000013259 -511.128142039408 -0.000000000750 -511.128142039447 -0.000000000039 -511.128142039462 -0.000000000015 -511.128142039 18 5.095227099791e+02 -2.295131077028e+03 7.246370417476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195880. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93771858e-01 -6.68927644e-01 -1.20189363e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024444320 -0.017429048 0.000045079 -0.013934003 0.036822693 0.000022985 -0.003942427 0.014367040 0.000056258 -0.057516293 -0.017593358 0.000008847 0.055389281 0.014254665 -0.000080127 -0.026790616 0.000452660 -0.000083558 0.008292843 -0.006724808 -0.000086930 0.006451594 -0.026499386 -0.000094189 0.005003690 0.008303647 0.000013558 0.008636902 -0.006540614 0.000038641 -0.002832206 0.007087895 0.003416863 -0.002790113 0.007043798 -0.003345161 -0.006483939 0.001289250 -0.000002398 0.000500391 -0.002949542 -0.005652076 0.000527091 -0.003006092 0.005748173 -0.008140294 -0.001168314 0.000009974 0.007494420 0.000209721 -0.002303625 0.007491741 0.000225418 0.002286084 -0.003369130 -0.005257376 -0.004409914 -0.003356222 -0.005267634 0.004405224 0.004922969 0.002379384 0.000006293 0.057516293 0.013773737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.137597647452 -511.137656633395 -0.000058985942 -511.137656592169 0.000000041226 -511.137657123752 -0.000000531583 -511.137657524516 -0.000000400763 -511.137657671969 -0.000000147454 -511.137657672742 -0.000000000773 -511.137657673213 -0.000000000471 -511.137657673246 -0.000000000033 -511.137657673254 -0.000000000008 -511.137657673 10 5.088846863872e+02 -2.278226029874e+03 7.166932842829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194709. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.804538 -18.755642 -14.078460 -14.074577 -14.032897 -10.053394 -9.957495 -9.926906 -9.918908 -9.894756 -1.022369 -0.980406 -0.933677 -0.852061 -0.707517 -0.696611 -0.653288 -0.587324 -0.560937 -0.503810 -0.463933 -0.447648 -0.446588 -0.423118 -0.399349 -0.392430 -0.377986 -0.370586 -0.366297 -0.356394 -0.348191 -0.326947 -0.319090 -0.315860 -0.303628 -0.254279 -0.234901 -0.221697 -0.194191 -0.085697 -0.006960 0.044038 0.081161 0.089191 0.095064 0.108098 0.117077 0.130947 0.133228 0.151211 0.162553 0.166334 0.170781 0.183643 0.188816 0.189344 0.191058 0.203128 0.225487 0.242613 0.246765 0.249494 0.255670 0.257863 0.269959 0.274546 0.289073 0.297990 0.320215 0.342342 0.358750 0.374531 0.376916 0.418425 0.439586 0.473941 0.481768 0.516400 0.530387 0.564597 0.571216 0.607548 0.625555 0.626056 0.700081 0.735873 0.778826 0.813389 0.837951 0.847325 0.866773 0.897708 0.919759 0.933825 0.962965 1.001846 1.024313 1.047454 1.063594 1.069573 1.077371 1.090084 1.103955 1.135114 1.227041 1.234209 1.269718 1.310408 1.404553 1.428647 1.647211 1.726766 22.343598 22.488666 22.544615 22.559072 22.617886 31.314451 31.462030 31.517094 41.511296 41.532400 29.115713 29.117518 22.047698 22.045068 22.047921 15.958998 15.959866 15.956906 15.956473 15.956512 2.333441 2.213472 2.769167 2.136771 1.555215 1.755323 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2017-07-25T04:37:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.232841 -0.263683 -0.159188 0.048959 -0.093707 -0.226786 -0.679615 0.326257 -0.643206 -0.669821 0.222261 0.222188 0.213036 0.230420 0.230482 0.266535 0.249260 0.249275 0.237682 0.237649 0.234841 0.00000 -10.05339 -9.95750 -9.92691 -9.91891 -9.89476 -1.02237 -0.98041 -0.93368 -0.85206 -0.70752 -0.69661 -0.65329 -0.58732 -0.56094 -0.50381 -0.46393 -0.44765 -0.44659 -0.42312 -0.39935 -0.39243 -0.37799 -0.37059 -0.36630 -0.35639 -0.34819 -0.32695 -0.31909 -0.31586 -0.30363 -0.25428 -0.23490 -0.22170 -0.19419 -0.08570 -0.00696 0.04404 0.08116 0.08919 0.09506 0.10810 0.11708 0.13095 0.13323 0.15121 0.16255 0.16633 0.17078 0.18364 0.18882 0.18934 0.19106 0.20313 0.22549 0.24261 0.24676 0.24949 0.25567 0.25786 0.26996 0.27455 0.28907 0.29799 0.32022 0.34234 0.35875 0.37453 0.37692 0.41843 0.43959 0.47394 0.48177 0.51640 0.53039 0.56460 0.57122 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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 19 H 1S 2S 20 H 1S 2S 21 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85926 0.95512 0.88995 1.01890 1.12066 1.27556 0.21961 0.31365 0.46630 1.13253 0.85918 0.97347 0.85675 1.23494 1.08789 1.05778 0.39722 0.28351 0.40359 1.15929 0.83093 0.83724 0.69746 0.95676 0.91885 1.17084 0.11073 0.07418 0.41757 1.16020 0.82985 0.92674 0.87697 0.97862 0.97125 0.82251 -0.02486 0.16926 0.25973 1.16000 0.83018 0.90336 0.85185 0.91491 1.07352 0.83664 0.02363 0.22113 0.29608 1.17445 0.81422 0.75181 0.59904 0.65018 0.94004 0.98027 0.03459 0.08146 0.19889 1.17421 0.81436 0.72651 0.68185 0.91908 0.86483 0.93754 0.19603 0.12121 0.23391 1.17449 0.81441 0.80339 0.11227 0.85124 0.83698 0.78798 0.01891 0.08956 0.15974 1.17423 0.81436 0.73584 0.69313 0.91800 0.81289 0.96357 0.14579 0.13867 0.22216 1.17428 0.81434 0.74304 0.69352 0.93273 0.80660 0.95105 0.20867 0.10710 0.21745 0.51319 0.25706 0.51319 0.25705 0.50717 0.28283 0.50856 0.25888 0.50856 0.25888 0.50421 0.23365 0.50708 0.24316 0.50708 0.24317 0.50721 0.25509 0.50721 0.25509 0.51262 0.25444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.251417 -0.286862 -0.173835 0.029728 -0.111306 -0.224963 -0.669547 0.351032 -0.618658 -0.648775 0.229745 0.229766 0.209994 0.232553 0.232552 0.262142 0.249762 0.249748 0.237697 0.237703 0.232940 0.00000 8.67042018e-02 -7.10868942e-01 1.73775779e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2204 -1.8068 0.0004 1.8202 -50.5582 -60.4343 -58.5370 2.7467 0.0037 0.0007 5.9516 -3.9244 -2.0272 2.7467 0.0037 0.0007 -19.1759 -3.2702 0.0602 24.1583 -21.9472 0.0317 0.0303 2.7801 0.0140 -0.0030 -1695.6330 -756.6748 -79.4565 -41.5140 0.1393 0.1384 -0.0024 0.0661 -0.0074 -400.7496 -313.4114 -132.4974 0.0072 0.0118 -5.9246 0 -511.1376577 5.752E-9 9.496E-5 4.4248954,-2.9177285,-1.5071668,2.042108,0.0027826,0.0005443 C01 [X(C5H11N3O2)] 0.0867042 -0.7108689 0.0001738 @ -0.000012973 -0.000164285 0.000072546 -0.000142182 0.000249198 0.000110831 0.000238033 0.000018882 0.000016214 0.000100140 0.000051458 0.000066851 -0.000046335 -0.000172782 0.000039046 0.000210019 -0.000025510 0.000012713 0.000040208 -0.000105501 0.000000511 -0.000175890 -0.000068241 -0.000280143 0.000009751 0.000016425 0.000015386 0.000072805 0.000177095 -0.000040331 -0.000087550 0.000081188 0.000052306 -0.000077031 0.000083878 -0.000054203 -0.000130953 0.000014932 -0.000000610 0.000027828 -0.000007653 -0.000063629 0.000027751 -0.000008749 0.000064458 -0.000146568 0.000062763 -0.000003450 0.000044716 -0.000017467 -0.000014596 0.000052471 -0.000015999 0.000014801 -0.000036730 -0.000101127 -0.000050736 -0.000047200 -0.000079934 0.000044173 0.000079691 0.000011429 -0.000002138 134.07240000000002 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100823 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9325.inp" -scrdir="/scratch/" chk=000100823-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 000100823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 0 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 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| 0.000280 0.000095 0.002858 0.001164 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.066611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.5103854779 122 284 122 39 39 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341647 0.000000 2.327992 2.341852 0.000000 2.606175 3.578802 1.398276 0.000000 3.902707 4.575806 2.234822 1.300394 0.000000 1.498311 2.740854 3.688962 4.104407 5.400831 0.000000 2.416654 4.230707 4.738744 4.749314 6.024053 1.524189 0.000000 1.384897 1.257610 1.411352 2.410177 3.534977 2.424756 3.694944 0.000000 3.706529 2.833246 1.476979 2.514415 2.662318 4.924198 6.118390 2.500389 0.000000 4.715043 5.860453 3.571559 2.298193 1.491763 6.170742 6.464489 4.708357 4.154076 0.000000 2.123968 2.679485 3.991772 4.579423 5.838303 1.104685 2.200491 2.677997 5.074091 6.701301 0.000000 2.123994 2.678894 3.991152 4.578811 5.837418 1.104687 2.200489 2.678071 5.073078 6.700815 1.790722 0.000000 3.391443 4.870194 5.714756 5.827701 7.111185 2.163193 1.105127 4.555096 7.036777 7.569121 2.549941 2.549931 0.000000 2.666961 4.654216 4.845574 4.669101 5.886576 2.177119 1.103046 3.974991 6.258919 6.185719 3.113557 2.547774 1.791606 0.000000 2.666948 4.654559 4.846096 4.669715 5.887468 2.177116 1.103044 3.974949 6.259750 6.186262 2.547769 3.113553 1.791605 1.788711 0.000000 3.885200 2.321955 2.089158 3.388273 3.732727 4.842554 6.201545 2.517334 1.098491 5.220959 4.851932 4.851043 7.004832 6.450832 6.451507 0.000000 4.328752 3.594975 2.123339 2.819097 2.650173 5.584593 6.711651 3.225684 1.103157 4.059713 5.889879 5.611159 7.652570 6.688695 6.923927 1.812748 0.000000 4.329330 3.595640 2.123318 2.819102 2.650025 5.585603 6.712799 3.225735 1.103155 4.059094 5.613375 5.889778 7.653884 6.924035 6.690775 1.812739 1.782822 0.000000 4.723413 6.091673 3.924857 2.613764 2.156142 6.106318 6.248678 4.904076 4.670939 1.105878 6.793349 6.552984 7.336794 5.790980 6.061356 5.689597 4.457799 4.801711 0.000000 4.722603 6.090809 3.923986 2.613155 2.156278 6.105764 6.248464 4.902898 4.670379 1.105883 6.552739 6.792403 7.336665 6.060818 5.791283 5.688832 4.801884 4.456957 1.788760 0.000000 5.741655 6.674375 4.336521 3.215981 2.104294 7.216722 7.559763 5.593080 4.609344 1.100488 7.714389 7.713898 8.664750 7.276230 7.276768 5.707100 4.364161 4.363165 1.799563 1.799599 0.000000 C5H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:7,10,9,6,8,5,4,3,2,1/CRV:5.3,6.2,7.2,9.1/rA:21OO1NN2N2CCC3CCHHHHHHHHHHH/rB:;;s3;s4;s1;s6;s1s2s3;s3;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9060041 0.7581004 0.5499794 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= 3403 NPrTT= 17263 LenC2= 3206 LenP2D= 11032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.90D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.878913586734 -510.690921402023 0.187992184711 -511.041916095986 -0.350994693963 -511.095174247016 -0.053258151030 -511.119519067357 -0.024344820342 -511.136412634027 -0.016893566670 -511.137480837226 -0.001068203199 -511.137655695617 -0.000174858390 -511.137676850261 -0.000021154644 -511.137678078667 -0.000001228406 -511.137652514927 0.000025563740 -511.137652492612 0.000000022316 -511.137652586936 -0.000000094324 -511.137652608024 -0.000000021088 -511.137652611722 -0.000000003698 -511.137652612263 -0.000000000541 -511.137652612301 -0.000000000037 -511.137652612311 -0.000000000010 -511.137652612 18 5.088846992353e+02 -2.278226027976e+03 7.166932906509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29194913. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29188384. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 2.25D+02 1.20D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 1.85D+02 3.18D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 4.05D-01 9.91D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 1.50D-04 1.55D-03. 35 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 2.05D-08 2.54D-05. 7 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 1.90D-12 1.44D-07. 1 vectors produced by pass 6 Test12= 4.90D-15 1.52D-09 XBig12= 1.97D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.596 13.103 96.536 -0.013 0.001 54.649 210.947 47.973 172.216 -0.040 0.001 83.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.600S 2017-07-25T04:39:39.000+02:00 -18.80454 -18.75564 -14.07846 -14.07458 -14.03290 -10.05339 -9.95749 -9.92691 -9.91891 -9.89476 -1.02237 -0.98041 -0.93368 -0.85206 -0.70752 -0.69661 -0.65329 -0.58732 -0.56094 -0.50381 -0.46393 -0.44765 -0.44659 -0.42312 -0.39935 -0.39243 -0.37799 -0.37059 -0.36630 -0.35639 -0.34819 -0.32695 -0.31909 -0.31586 -0.30363 -0.25428 -0.23490 -0.22170 -0.19419 -0.08570 -0.00696 0.04404 0.08116 0.08919 0.09506 0.10810 0.11708 0.13095 0.13323 0.15121 0.16255 0.16633 0.17078 0.18364 0.18882 0.18934 0.19106 0.20313 0.22549 0.24261 0.24677 0.24949 0.25567 0.25786 0.26996 0.27455 0.28907 0.29799 0.32021 0.34234 0.35875 0.37453 0.37691 0.41843 0.43959 0.47394 0.48177 0.51640 0.53039 0.56460 0.57122 0.60754 0.62555 0.62606 0.70007 0.73587 0.77882 0.81339 0.83795 0.84732 0.86678 0.89771 0.91976 0.93383 0.96296 1.00184 1.02431 1.04745 1.06359 1.06957 1.07737 1.09008 1.10396 1.13511 1.22704 1.23421 1.26972 1.31041 1.40455 1.42865 1.64721 1.72677 22.34360 22.48866 22.54462 22.55907 22.61788 31.31445 31.46203 31.51709 41.51130 41.53240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.251420 -0.286869 -0.173834 0.029731 -0.111306 -0.224950 -0.669553 0.351041 -0.618670 -0.648780 0.229740 0.229760 0.209995 0.232554 0.232553 0.262145 0.249767 0.249752 0.237699 0.237705 0.232940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.251420 -0.286869 -0.173834 0.029731 -0.111306 0.234550 0.005549 0.351041 0.142993 0.059564 0.00000 -7.44490953e-02 -7.12250269e-01 -1.74173507e-04 1.22595635e+02 1.31032862e+01 9.65364253e+01 -1.31322235e-02 5.67631474e-04 5.46485971e+01 -170.0307 -16.8803 -10.3188 -9.6290 0.0005 0.0006 0.0009 34.1293 83.6244 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 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