Gaussian 09 GINC-KIMIK2028 CBGUSER 000000738 EM64L-G09RevD.01 13-Apr-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 136.0651 0 1 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29690.inp" -scrdir="/scratch/" chk=000000738.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 000000738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 20 9 10 7 16 17 10 18 19 7 8 11 12 9 13 10 14 15 1.3595 0.981 1.2243 1.2288 1.4626 1.0193 1.019 1.3759 1.015 1.0145 1.538 1.5332 1.0984 1.0985 1.5179 1.0964 1.5137 1.0962 1.0962 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 9 7 7 16 10 10 18 7 7 7 8 8 11 4 4 4 6 6 9 6 6 6 10 10 14 1 1 2 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 20 16 17 17 18 19 19 8 11 12 11 12 12 6 9 13 9 13 13 10 14 15 14 15 15 2 7 7 5 8 8 111.853 109.8599 110.1776 106.4532 122.2168 121.0136 116.7694 116.2717 109.1637 108.1746 108.9906 108.2253 105.4737 111.4851 108.2463 107.2776 113.3424 108.9739 107.259 114.0447 110.0627 109.9227 107.2728 107.7106 107.5895 122.4878 112.0205 125.4862 123.9078 122.2619 113.8235 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 20 20 16 16 16 17 17 17 18 18 19 19 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 4 4 6 6 13 13 6 6 14 14 15 15 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 7 6 9 13 6 9 13 3 8 3 8 4 9 13 4 9 13 4 9 13 10 14 15 10 14 15 10 14 15 1 2 1 2 1 2 3 5 3 5 3 5 -0.2203 -179.4039 -178.4087 56.2727 -59.1761 64.6184 -60.7001 -176.149 -179.5988 -0.5301 0.5618 179.6305 -67.2164 55.2184 174.5642 56.5448 178.9796 -61.6746 170.8357 -66.7295 52.6163 -175.2989 -54.6962 63.6349 60.8504 -178.5469 -60.2158 -53.3778 67.2249 -174.444 -176.2759 4.5698 59.5091 -119.6451 -60.8149 120.0308 -0.9159 179.998 -123.0645 57.8494 121.372 -57.7141 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|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-06 102 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3064 LenP2D= 10905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.19D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00202 0.00286 0.00327 0.00549 0.01889 0.01983 0.02110 0.02332 0.03462 0.03739 0.03908 0.04128 0.04562 0.04587 0.05308 0.05415 0.06696 0.08533 0.09212 0.12296 0.12851 0.13963 0.15206 0.15985 0.16055 0.16262 0.17529 0.18721 0.20998 0.22696 0.23536 0.24350 0.24976 0.26168 0.28635 0.28869 0.29878 0.31908 0.33690 0.33849 0.34059 0.34133 0.34300 0.37190 0.44450 0.44775 0.45159 0.45271 0.48254 0.49802 0.51107 0.82596 0.90805 RFO step: Lambda=-6.02168416D-08. 1 2 0.00101113 0.00000059 0.00000112 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.64293 1.88295 2.36793 2.39290 2.77993 1.93721 1.94036 2.62101 1.92417 1.92762 2.94389 2.91513 2.08739 2.08785 2.90924 2.08577 2.90298 2.09632 2.09041 1.91815 1.98237 1.96817 1.93544 2.13163 2.06858 2.08298 1.98267 1.86527 1.92126 1.90998 1.90306 1.87864 1.95062 1.96488 1.90070 1.89941 1.86952 1.87479 1.94264 1.92364 1.92486 1.86886 1.93137 1.87034 2.13494 1.95120 2.19672 2.12256 2.14817 2.01214 0.03856 -3.07730 -2.72813 1.41102 -0.66618 1.33425 -0.80978 -2.88699 -3.11857 0.04950 0.02302 -3.09209 -0.97819 1.20267 -3.05868 1.13001 -2.97232 -0.95048 -3.11786 -0.93700 1.08484 -2.96291 -0.89201 1.16964 1.23740 -2.97488 -0.91323 -0.81325 1.25766 -2.96388 -2.64863 0.51980 1.46208 -1.65268 -0.55637 2.61206 0.58718 -2.58133 -1.51629 1.59839 2.73409 -0.43442 -0.00005 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00004 0.00013 -0.00001 0.00008 -0.00002 -0.00001 0.00011 0.00001 0.00002 0.00017 -0.00006 0.00017 -0.00011 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00008 0.00009 0.00002 -0.00017 -0.00006 -0.00002 0.00007 0.00000 0.00020 0.00012 -0.00008 -0.00004 0.00005 -0.00005 0.00000 0.00010 0.00008 0.00011 0.00024 0.00021 -0.00014 0.00000 -0.00003 -0.00007 -0.00037 -0.00013 -0.00043 0.00057 0.00047 0.00050 0.00060 0.00050 0.00054 0.00055 0.00046 0.00049 -0.00034 -0.00042 -0.00022 -0.00039 -0.00046 -0.00026 -0.00037 -0.00044 -0.00024 0.00067 0.00065 0.00077 0.00075 0.00070 0.00068 0.00038 0.00069 0.00052 0.00083 0.00024 0.00055 -0.00008 0.00001 0.00004 -0.00002 -0.00013 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00019 0.00016 0.00001 -0.00001 0.00013 0.00001 -0.00003 -0.00008 0.00001 -0.00005 0.00001 0.00007 -0.00008 -0.00005 -0.00008 0.00013 0.00006 0.00009 -0.00009 -0.00006 -0.00005 0.00005 -0.00013 0.00008 0.00007 0.00001 0.00002 -0.00005 -0.00004 0.00007 0.00019 -0.00007 -0.00009 -0.00008 -0.00011 0.00010 0.00001 0.00011 -0.00013 0.00002 -0.00005 -0.00013 -0.00192 -0.00189 -0.00192 -0.00187 -0.00184 -0.00188 -0.00035 -0.00025 -0.00002 0.00008 0.00000 0.00002 -0.00003 0.00003 0.00004 0.00000 0.00009 0.00010 0.00006 0.00046 0.00039 0.00046 0.00035 0.00028 0.00035 0.00035 0.00029 0.00036 0.00059 0.00051 0.00070 0.00062 0.00069 0.00061 0.00028 0.00019 0.00026 0.00017 0.00044 0.00034 -0.00016 0.00000 0.00004 -0.00005 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00022 0.00002 0.00003 0.00026 0.00000 0.00005 -0.00010 -0.00001 0.00006 0.00002 0.00009 0.00008 -0.00010 0.00009 0.00001 0.00011 0.00010 -0.00014 -0.00006 -0.00003 0.00002 -0.00016 0.00007 0.00009 -0.00008 0.00011 -0.00003 -0.00022 0.00001 0.00018 0.00000 -0.00008 0.00012 0.00001 0.00002 -0.00003 0.00016 -0.00018 0.00002 0.00005 -0.00005 -0.00181 -0.00164 -0.00171 -0.00201 -0.00184 -0.00191 -0.00042 -0.00062 -0.00015 -0.00035 0.00057 0.00049 0.00048 0.00063 0.00055 0.00053 0.00064 0.00056 0.00055 0.00011 -0.00002 0.00024 -0.00004 -0.00017 0.00009 -0.00001 -0.00015 0.00012 0.00126 0.00116 0.00147 0.00137 0.00139 0.00129 0.00067 0.00087 0.00078 0.00099 0.00068 0.00089 2.64277 1.88295 2.36797 2.39285 2.77982 1.93721 1.94036 2.62101 1.92417 1.92762 2.94366 2.91534 2.08741 2.08789 2.90950 2.08577 2.90303 2.09622 2.09040 1.91820 1.98239 1.96826 1.93552 2.13152 2.06867 2.08299 1.98277 1.86537 1.92112 1.90992 1.90303 1.87866 1.95047 1.96494 1.90079 1.89934 1.86963 1.87476 1.94242 1.92365 1.92503 1.86886 1.93128 1.87047 2.13495 1.95122 2.19669 2.12272 2.14799 2.01216 0.03861 -3.07735 -2.72994 1.40938 -0.66789 1.33224 -0.81162 -2.88890 -3.11900 0.04888 0.02287 -3.09244 -0.97762 1.20316 -3.05820 1.13063 -2.97177 -0.94994 -3.11722 -0.93644 1.08539 -2.96280 -0.89203 1.16989 1.23736 -2.97505 -0.91314 -0.81326 1.25751 -2.96376 -2.64737 0.52095 1.46355 -1.65131 -0.55498 2.61335 0.58785 -2.58045 -1.51550 1.59938 2.73477 -0.43353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000018 0.003303 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475713e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 20 9 10 7 16 17 10 18 19 7 8 11 12 9 13 10 14 15 1.3986 0.9964 1.2531 1.2663 1.4711 1.0251 1.0268 1.387 1.0182 1.0201 1.5578 1.5426 1.1046 1.1048 1.5395 1.1037 1.5362 1.1093 1.1062 -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 = 0.0001|-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 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 9 7 7 16 10 10 18 7 7 7 8 8 11 4 4 4 6 6 9 6 6 6 10 10 14 1 1 2 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 20 16 17 17 18 19 19 8 11 12 11 12 12 6 9 13 9 13 13 10 14 15 14 15 15 2 7 7 5 8 8 109.9016 113.5812 112.7677 110.8927 122.1331 118.5209 119.346 113.5985 106.8721 110.08 109.4338 109.0372 107.6382 111.7623 112.5791 108.9019 108.8284 107.1156 107.4173 111.3051 110.2166 110.2862 107.078 110.6591 107.1628 122.3232 111.7956 125.8628 121.6136 123.081 115.2869 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 20 20 16 16 16 17 17 17 18 18 19 19 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 4 4 6 6 13 13 6 6 14 14 15 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 2 7 6 9 13 6 9 13 3 8 3 8 4 9 13 4 9 13 4 9 13 10 14 15 10 14 15 10 14 15 1 2 1 2 1 2 3 5 3 5 3 2.2092 -176.3163 -156.3105 80.8456 -38.1696 76.447 -46.3969 -165.4121 -178.6812 2.8363 1.3188 -177.1637 -56.0463 68.9077 -175.2492 64.7447 -170.3013 -54.4582 -178.6401 -53.6861 62.157 -169.7625 -51.1082 67.0155 70.8976 -170.4481 -52.3244 -46.5956 72.0587 -169.8176 -151.7555 29.7821 83.7709 -94.6916 -31.8777 149.6598 33.6432 -147.8991 -86.8768 91.5809 156.6517 -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|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.266067 0.000000 5.048055 5.932625 0.000000 3.631812 2.716696 5.088195 0.000000 5.541915 5.791888 2.299901 5.445043 0.000000 2.954735 3.526364 2.817622 2.480491 3.785218 0.000000 2.387386 2.441446 4.349522 1.462650 5.027892 1.538050 0.000000 3.549281 3.718431 2.405622 3.141506 2.422149 1.533220 2.608437 0.000000 1.359461 1.224316 5.061772 2.415306 5.335880 2.553378 1.517916 3.096505 0.000000 4.644766 5.162067 1.228833 4.544407 1.375903 2.556014 3.953008 1.513679 4.478384 0.000000 3.953512 4.418381 2.780642 2.701451 4.081868 1.098389 2.163606 2.157141 3.487196 2.806769 0.000000 2.704187 3.968156 2.681233 3.403698 4.030253 1.098470 2.150859 2.147296 2.836050 2.737946 1.748398 0.000000 2.633230 3.107632 4.868773 2.072189 5.900748 2.159679 1.096386 3.524841 2.119824 4.709861 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0.000000 2.863967 3.641157 2.532957 3.455609 4.030567 1.104845 2.197594 2.170764 2.708058 2.672483 1.783368 0.000000 2.486147 3.281316 4.938246 2.105775 5.854641 2.158050 1.103739 3.512011 2.146056 4.695906 2.405855 2.506728 0.000000 3.704585 2.686542 2.940419 3.248194 2.965588 2.189290 2.784965 1.109322 2.741673 2.142753 3.093127 2.594613 3.807948 0.000000 4.773031 3.787457 3.326500 2.766295 2.575662 2.187835 2.908466 1.106196 3.653841 2.186920 2.470100 3.086875 3.851537 1.782830 0.000000 3.964560 3.324384 6.213544 1.025125 6.297762 3.392786 2.102742 4.036487 2.930969 5.512239 3.560849 4.246235 2.332898 4.201507 3.769145 0.000000 4.018386 2.633226 5.284159 1.026793 4.989025 2.886291 2.094630 2.864781 2.666470 4.378548 3.313943 3.850729 2.975806 2.868526 2.449145 1.689950 0.000000 6.631858 5.636065 3.238146 5.087184 1.018225 4.023688 5.121921 2.638427 5.665061 2.112537 4.162774 4.548287 6.022164 3.071841 2.327400 6.076413 4.662574 0.000000 7.089459 6.542804 2.544418 6.267716 1.020052 4.559633 5.941154 3.409006 6.411605 2.077324 4.663251 4.700522 6.711055 3.858045 3.588231 7.287417 6.005767 1.759354 0.000000 0.996414 2.411159 5.527130 4.432627 6.795902 3.980240 3.305651 4.629391 1.974239 5.568366 4.927613 3.623086 3.459002 4.084065 5.389382 4.691348 4.613482 7.110382 7.530147 0.000000 2.1250793 0.6673826 0.6091920 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3056 LenP2D= 10849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.48D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -530.765648499977 -530.857778542183 -0.092130042206 -530.945213879340 -0.087435337157 -530.360075884354 0.585137994986 -531.023715699398 -0.663639815044 -531.070661569776 -0.046945870377 -531.076606159498 -0.005944589723 -531.076809927540 -0.000203768042 -531.076821897271 -0.000011969731 -531.076830889561 -0.000008992291 -531.076846010848 -0.000015121286 -531.076846070042 -0.000000059194 -531.076846073195 -0.000000003153 -531.076846089670 -0.000000016475 -531.076846093241 -0.000000003571 -531.076846093375 -0.000000000134 -531.076846093392 -0.000000000017 -531.076846093396 -0.000000000004 -531.076846093 18 5.292850622678e+02 -2.334393044950e+03 7.291148999886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399208. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40754171e-01 -9.76225410e-01 -1.12468422e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008374829 -0.011846996 0.025049618 -0.021721377 -0.006318081 -0.038351591 0.024862807 0.007404240 0.044626443 0.002216328 0.011203359 0.000032758 0.007162095 -0.005603694 -0.011017961 0.007536606 -0.005673647 0.012083415 0.001233919 0.009765422 -0.008630531 -0.014768521 0.001406342 -0.005393336 0.017072085 0.005215042 0.019710662 -0.017131346 -0.001231586 -0.025742142 -0.002236929 0.004410210 -0.000177572 0.000901445 -0.003018805 0.003129352 0.000593506 0.000029632 0.007894456 -0.004691415 -0.006481487 -0.004658681 -0.001402198 0.003872715 -0.007648899 -0.008874562 0.005976820 -0.000539784 0.005731635 0.000679589 -0.008674354 -0.003348983 0.000009429 -0.002306536 0.004336450 0.000501250 0.004569321 -0.005846372 -0.010299753 -0.003954639 0.044626443 0.012140647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.087914398188 -531.087967821429 -0.000053423241 -531.087967529264 0.000000292165 -531.087968156495 -0.000000627231 -531.087968202665 -0.000000046170 -531.087968235217 -0.000000032551 -531.087968235501 -0.000000000284 -531.087968235518 -0.000000000017 -531.087968235536 -0.000000000018 -531.087968235539 -0.000000000003 -531.087968236 10 5.286789232325e+02 -2.321086648119e+03 7.229941856486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398596. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.817470 -18.774496 -18.730963 -14.023472 -13.986142 -10.039061 -10.005281 -9.954756 -9.909727 -9.902061 -1.022672 -0.943488 -0.943031 -0.827121 -0.821096 -0.716565 -0.660909 -0.592802 -0.543150 -0.519833 -0.493254 -0.472119 -0.450097 -0.428576 -0.418858 -0.412651 -0.389215 -0.382982 -0.355527 -0.349761 -0.335267 -0.319193 -0.309646 -0.303475 -0.281948 -0.240889 -0.229867 -0.201485 -0.194620 -0.059007 -0.020735 0.031715 0.048486 0.058181 0.094951 0.110583 0.115840 0.129078 0.136179 0.151560 0.156929 0.167215 0.176071 0.189217 0.205438 0.207826 0.216797 0.237264 0.268042 0.279054 0.301072 0.310119 0.325665 0.339860 0.362532 0.387356 0.391123 0.404840 0.410011 0.411858 0.434445 0.462662 0.469598 0.483203 0.497519 0.505228 0.513780 0.552958 0.583897 0.593552 0.624191 0.646138 0.689617 0.731793 0.747509 0.778201 0.800055 0.803714 0.808963 0.838003 0.870305 0.878981 0.909156 0.919281 0.960974 0.974525 1.004083 1.024301 1.031107 1.075812 1.121847 1.141557 1.226003 1.249597 1.332362 1.378582 1.402770 1.606067 1.678072 1.706163 22.373236 22.438839 22.567358 22.621408 22.663616 31.442315 31.470909 41.448181 41.531071 41.554041 29.116051 29.117161 29.117766 22.046077 22.049348 15.957005 15.959044 15.958938 15.956184 15.957258 2.511356 2.505516 2.832976 2.134849 1.775398 1.512670 1.631187 1.698226 1.778278 1.611253 1.288675 1.333772 1.337583 1.816321 1.806752 1.482271 1.573595 1.519848 1.801484 2.056790 1.860024 1.605473 1.440974 1.355002 2.355542 2.378419 2.003363 2.330361 1.766671 2.303167 2.136599 1.567208 1.305546 1.300596 1.206873 1.224697 1.788022 1.249764 1.363481 1.452656 1.793189 1.870287 1.606460 1.599992 1.694537 1.492971 1.480567 1.412185 1.592743 1.807126 1.543241 1.486272 1.444977 1.672892 2.136731 1.519022 1.952541 2.220743 1.799513 1.827666 2.150670 2.487316 2.829094 2.857201 2.454360 2.226897 2.826112 1.944409 2.823452 2.137200 2.137898 2.353920 2.338600 2.599522 2.377904 2.643987 2.720101 2.763355 2.904616 2.817814 2.854541 2.766321 3.117358 3.000280 2.850008 2.939493 2.823791 2.965544 2.713782 2.773702 2.829968 2.633578 2.864529 2.986931 3.300939 2.892909 3.390718 4.778435 5.113174 5.179331 57.408047 57.403683 57.404714 57.393565 57.376071 80.074354 80.073576 105.854375 105.841863 105.845663 5.286789232325D+02 PT1624.100S 2017-04-13T03:06:48.000+02:00 Mulliken charges: 1 1 2 3 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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 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 O 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 1.13238 0.85936 0.95561 0.88486 1.22137 1.06737 1.15403 0.46544 0.28186 0.38373 1.13254 0.85915 0.97693 0.84784 1.06483 1.21198 1.09804 0.38893 0.39196 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0.151219 0.234907 0.236391 0.257070 0.265241 0.264383 0.225047 0.278449 0.286269 0.314034 0.334634 0.377440 0.00000 -2.46728662e-01 5.36281608e-01 -9.85364238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6271 1.3631 -2.5045 2.9196 -50.8133 -60.0236 -59.6411 2.8630 -14.3342 -1.5455 6.0127 -3.1976 -2.8151 2.8630 -14.3342 -1.5455 20.8800 0.3706 -11.8901 -23.2652 16.0862 -28.2350 11.6559 17.6832 9.7568 16.0033 -1355.0823 -374.2006 -315.9185 23.8340 -81.3484 64.4305 21.3701 53.2063 26.7151 -289.8227 -317.4180 -113.6731 -7.9658 -2.7614 12.4175 0 -531.0879682 3.396E-9 2.393E-5 4.4702789,-2.3773382,-2.0929407,2.1285757,-10.6571615,-1.1490104 C01 [X(C5H10N2O3)] -0.2467287 0.5362816 -0.9853642 @ 0.000000487 0.000007367 -0.000050127 -0.000000336 -0.000029086 -0.000040043 -0.000041196 0.000009543 -0.000018694 0.000018364 -0.000020286 0.000055159 0.000003920 0.000020605 -0.000024543 -0.000062425 0.000026322 -0.000002743 0.000022917 0.000020019 0.000015801 0.000013960 -0.000022783 -0.000021065 -0.000015000 -0.000026413 0.000096633 0.000030303 0.000014961 -0.000009000 0.000003999 0.000007409 0.000003444 -0.000014007 -0.000019710 0.000004334 0.000012066 -0.000006618 0.000010217 0.000020161 0.000016899 0.000004722 0.000015938 0.000000868 -0.000011275 -0.000024045 -0.000008374 0.000002259 0.000018021 0.000005705 -0.000013183 -0.000012492 0.000004249 0.000000543 0.000001444 0.000012663 0.000006104 0.000007920 -0.000013341 -0.000008544 136.0651 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000000738 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30651.inp" -scrdir="/scratch/" chk=000000738-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 000000738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000217 0.000063 0.039626 0.012782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.287812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.3255924551 120 280 120 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323847 0.000000 5.042915 5.226550 0.000000 3.677304 2.922087 5.243144 0.000000 6.320589 5.644436 2.316979 5.278443 0.000000 3.163311 3.340437 2.902477 2.508040 3.731384 0.000000 2.434128 2.490082 4.380887 1.471075 5.029818 1.557842 0.000000 4.042597 3.410826 2.467148 3.018325 2.470589 1.542619 2.594346 0.000000 1.398578 1.253055 4.745150 2.504646 5.533106 2.518923 1.539503 3.127276 0.000000 5.051364 4.716844 1.266268 4.496399 1.386977 2.541964 3.940803 1.536190 4.409873 0.000000 4.032589 4.322896 3.208106 2.761643 3.895171 1.104599 2.155432 2.175707 3.452397 2.872297 0.000000 2.863967 3.641157 2.532957 3.455609 4.030566 1.104845 2.197595 2.170763 2.708058 2.672482 1.783369 0.000000 2.486146 3.281316 4.938246 2.105774 5.854641 2.158050 1.103739 3.512011 2.146055 4.695906 2.405855 2.506728 0.000000 3.704584 2.686542 2.940420 3.248194 2.965588 2.189290 2.784965 1.109323 2.741672 2.142754 3.093127 2.594612 3.807947 0.000000 4.773031 3.787457 3.326500 2.766295 2.575662 2.187835 2.908467 1.106196 3.653840 2.186920 2.470100 3.086875 3.851537 1.782830 0.000000 3.964559 3.324384 6.213544 1.025125 6.297762 3.392786 2.102741 4.036487 2.930969 5.512240 3.560850 4.246236 2.332898 4.201506 3.769145 0.000000 4.018385 2.633227 5.284159 1.026792 4.989025 2.886290 2.094629 2.864781 2.666471 4.378548 3.313943 3.850729 2.975805 2.868525 2.449145 1.689950 0.000000 6.631858 5.636066 3.238147 5.087185 1.018225 4.023688 5.121921 2.638428 5.665061 2.112537 4.162774 4.548287 6.022164 3.071842 2.327400 6.076413 4.662574 0.000000 7.089459 6.542805 2.544419 6.267716 1.020051 4.559633 5.941155 3.409006 6.411605 2.077324 4.663251 4.700522 6.711055 3.858046 3.588231 7.287417 6.005766 1.759354 0.000000 0.996414 2.411158 5.527130 4.432626 6.795902 3.980240 3.305652 4.629391 1.974238 5.568367 4.927613 3.623086 3.459002 4.084065 5.389382 4.691348 4.613482 7.110382 7.530147 0.000000 C5H10N2O3 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 0 136.0651 AuxInfo=1/0/N:6,8,7,10,9,4,5,3,1,2/CRV:4.3,5.3,8.1,10.1/rA:20OO1O1NNCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s7;s3s5s8;s6;s6;s7;s8;s8;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.1250797 0.6673825 0.6091920 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= 3240 NPrTT= 16530 LenC2= 3056 LenP2D= 10849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.48D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -530.779873846734 -530.863546234891 -0.083672388157 -530.931985603075 -0.068439368184 -530.392128734808 0.539856868267 -531.046480746741 -0.654352011933 -531.075842541042 -0.029361794301 -531.087599578409 -0.011757037367 -531.087897680942 -0.000298102533 -531.087908314705 -0.000010633762 -531.087919580365 -0.000011265660 -531.087993110941 -0.000073530576 -531.087993078208 0.000000032733 -531.087993191601 -0.000000113394 -531.087993219515 -0.000000027913 -531.087993227838 -0.000000008323 -531.087993227989 -0.000000000151 -531.087993228015 -0.000000000026 -531.087993228030 -0.000000000015 -531.087993228 18 5.286788031826e+02 -2.321086419568e+03 7.229940307027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398796. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393427. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 1.01D+02 4.76D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 3.74D+01 2.26D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 7.74D-02 3.61D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 4.98D-05 7.55D-04. 37 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 2.65D-09 4.85D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 2.27D-13 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.927 -3.912 78.069 -2.921 7.070 66.565 111.335 -9.955 145.213 -5.792 32.073 129.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507S 2017-04-13T03:09:05.000+02:00 -18.81748 -18.77450 -18.73097 -14.02347 -13.98615 -10.03906 -10.00529 -9.95476 -9.90973 -9.90206 -1.02268 -0.94349 -0.94303 -0.82712 -0.82110 -0.71657 -0.66091 -0.59280 -0.54315 -0.51983 -0.49326 -0.47212 -0.45010 -0.42858 -0.41886 -0.41265 -0.38922 -0.38298 -0.35553 -0.34976 -0.33527 -0.31919 -0.30965 -0.30348 -0.28195 -0.24089 -0.22987 -0.20149 -0.19462 -0.05901 -0.02074 0.03171 0.04848 0.05818 0.09495 0.11058 0.11584 0.12908 0.13617 0.15156 0.15693 0.16721 0.17607 0.18920 0.20543 0.20783 0.21680 0.23724 0.26804 0.27906 0.30108 0.31013 0.32561 0.33986 0.36253 0.38732 0.39113 0.40484 0.41001 0.41185 0.43443 0.46266 0.46959 0.48320 0.49751 0.50523 0.51377 0.55295 0.58389 0.59354 0.62417 0.64613 0.68961 0.73177 0.74752 0.77820 0.80005 0.80371 0.80897 0.83800 0.87031 0.87897 0.90915 0.91928 0.96097 0.97452 1.00408 1.02429 1.03111 1.07582 1.12184 1.14155 1.22601 1.24960 1.33234 1.37859 1.40277 1.60608 1.67807 1.70616 22.37323 22.43883 22.56736 22.62140 22.66362 31.44231 31.47091 41.44818 41.53107 41.55404 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 O O O N N C C C C C H H H H H H H H H H -0.406024 -0.243675 -0.262557 -0.574198 -0.619701 -0.348956 -0.225065 -0.544923 0.151241 0.234851 0.236400 0.257075 0.265236 0.264398 0.225069 0.278445 0.286264 0.314040 0.334640 0.377441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.028583 -0.243675 -0.262557 -0.009489 0.028979 0.144519 0.040171 -0.055456 0.151241 0.234851 0.00000 1.47783950e-01 1.01939890e+00 5.08284582e-01 8.39274700e+01 -3.91239970e+00 7.80689455e+01 -2.92083078e+00 7.07010293e+00 6.65646199e+01 -0.0011 -0.0010 -0.0009 2.7301 7.5936 15.6323 30.4532 38.9839 47.1255 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 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|A|A|A|A|A|A 30.3285 38.8899 47.1153 108.6498 135.5201 199.4708 219.8039 241.4826 313.9608 372.0114 418.7164 490.4022 497.5970 524.8807 579.3769 600.7145 635.0831 661.2852 683.1671 733.9838 745.2920 819.5522 870.2291 914.8977 1025.7808 1031.0073 1046.0971 1073.2471 1144.4448 1155.8583 1191.5303 1229.8958 1262.0950 1286.5210 1295.3478 1344.9510 1371.7298 1375.6814 1450.3069 1462.5106 1596.8145 1644.2285 1647.3035 1654.8357 2976.8064 3014.7187 3038.7395 3053.8318 3084.5472 3448.9254 3497.2872 3516.6792 3569.7242 3673.9680 5.8273 8.7247 4.7399 2.6646 3.9625 4.0867 1.3669 2.8895 2.6140 3.7223 2.8118 1.6059 2.1870 1.6494 1.9040 2.0749 1.8768 1.8230 1.5859 4.4447 2.0202 1.9437 3.0248 2.9288 2.0993 2.8399 1.9793 1.7973 2.6049 1.3274 1.4204 1.4746 1.5588 1.2169 1.8642 1.6402 1.9137 1.5377 1.0832 1.0972 1.4205 3.6939 7.6526 1.0993 1.0605 1.0600 1.0987 1.0855 1.1040 1.0454 1.0640 1.0446 1.0965 1.1043 0.0032 0.0078 0.0062 0.0185 0.0429 0.0958 0.0389 0.0993 0.1518 0.3035 0.2905 0.2276 0.3190 0.2677 0.3766 0.4411 0.4460 0.4697 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