Gaussian 09 GINC-KIMIK2079 CBGUSER 000213021 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58679999999993 0 1 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12812.inp" -scrdir="/scratch/" chk=000213021.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213021 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 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 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 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 14 6 8 9 11 14 8 15 15 7 16 17 10 11 12 18 19 20 13 21 22 23 24 25 14 26 1.7223 1.4923 1.4014 1.4841 1.358 1.3557 1.3302 1.3634 1.1634 1.5055 1.122 1.1148 1.4049 1.4082 1.5 1.1036 1.1042 1.1036 1.3953 1.097 1.0965 1.1009 1.1012 1.1037 1.4049 1.0896 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 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 A34 A35 A36 A37 A38 A39 A40 A41 6 6 8 11 8 2 2 2 7 7 16 6 6 10 2 2 4 2 2 2 18 18 19 7 7 13 3 3 7 8 8 8 23 23 24 10 10 14 1 1 3 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 9 9 14 15 7 16 17 16 17 17 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 7 22 22 23 24 25 24 25 25 14 26 26 3 13 13 119.707 114.8034 118.8539 117.3158 122.5586 112.9398 108.6353 107.6095 110.3712 111.2828 105.692 120.8203 120.7054 118.4742 117.0695 117.4735 125.336 112.8001 109.8296 110.536 107.834 108.9531 106.6671 119.6672 120.0403 120.2919 122.7834 115.4461 121.7701 111.8305 112.4034 112.3586 107.779 106.1462 105.9088 117.6494 121.3368 121.0137 116.8666 119.0255 124.1078 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 A42 A43 4 4 15 15 5 5 25 25 -1 -2 186.8485 estimate D2E/DX2|estimate D2E/DX2 179.6617 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 D43 D44 D45 D46 D47 D48 D49 D50 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 14 14 11 11 15 15 2 2 16 16 17 17 6 6 11 11 6 6 10 10 2 2 2 4 4 4 7 7 21 21 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 14 14 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 16 17 7 16 17 4 12 4 12 18 19 20 18 19 20 7 22 1 13 2 12 10 11 10 11 10 11 13 21 13 21 3 22 3 22 23 24 25 23 24 25 14 26 14 26 1 3 1 3 82.8755 -39.9194 -153.9044 -68.2566 168.9485 54.9635 9.2919 -174.4917 159.2671 -24.5166 85.7921 -34.5223 -151.952 -65.6022 174.0834 56.6536 -0.314 179.4677 179.8982 -0.1027 170.3232 -5.5612 -87.4453 92.4768 34.3773 -145.7006 151.3954 -28.6825 179.5737 -0.1535 -0.3501 179.9227 -179.3828 0.8491 0.5411 -179.227 72.4822 -48.9123 -168.2628 -111.6484 126.9571 7.6065 -0.0298 179.9537 179.6967 -0.3198 -179.7291 0.2719 0.2874 -179.7117 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|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-06 129 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6130 LenP2D= 20549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.41D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00162 0.00291 0.00572 0.00878 0.01470 0.01595 0.02000 0.02070 0.02092 0.02095 0.02111 0.02219 0.02257 0.03122 0.03536 0.05922 0.06403 0.06953 0.07056 0.07303 0.07364 0.08810 0.10049 0.10252 0.13179 0.14686 0.15586 0.15828 0.15987 0.16040 0.16066 0.16128 0.16177 0.16585 0.18460 0.22607 0.22825 0.23465 0.23882 0.24844 0.25052 0.25126 0.25825 0.28354 0.28706 0.31518 0.31639 0.32073 0.32463 0.32609 0.33191 0.33279 0.33388 0.33489 0.33592 0.33691 0.34059 0.34134 0.34886 0.35397 0.41225 0.42608 0.43731 0.45510 0.46016 0.50781 0.51253 0.53021 0.53705 0.60338 1.21495 RFO step: Lambda=-2.84621124D-08. 1 2 3 0.00244848 0.00000265 0.00000000 0.00000188 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D43 D44 D45 D46 D47 D48 D49 D50 3.45444 2.81460 2.60128 2.78092 2.58385 2.52806 2.52538 2.52413 2.28003 2.87427 2.08337 2.09130 2.68844 2.67200 2.87067 2.08772 2.09333 2.07668 2.66159 2.06928 2.07322 2.08973 2.08573 2.08114 2.67365 2.06421 2.09578 2.02490 2.16247 2.04866 2.16877 1.97065 1.86367 1.87866 1.92670 1.92038 1.90152 2.11603 2.11575 2.05139 2.05097 2.07585 2.15636 1.90675 1.94165 1.94398 1.89251 1.88080 1.89647 2.08966 2.08773 2.10575 2.15305 2.01698 2.11312 1.94098 1.95137 1.90916 1.88619 1.88048 1.89368 2.04500 2.12744 2.11073 2.04297 2.06170 2.17852 3.25835 3.14005 1.77835 -0.34227 -2.38183 -1.37190 2.79066 0.75110 -0.07404 3.07067 3.07693 -0.06155 0.76074 -1.32804 2.83645 -2.38988 1.80453 -0.31417 -0.00497 3.12838 3.13499 -0.00728 3.10749 -0.03738 -1.22446 1.92243 0.86013 -2.27616 2.95945 -0.17685 3.13825 -0.01357 -0.00845 3.12291 -3.13406 0.01621 0.01264 -3.12027 1.21535 -0.89487 -2.99283 -1.92293 2.25004 0.15207 -0.00233 3.13354 -3.13358 0.00229 -3.13142 0.01087 0.01584 -3.12506 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00009 0.00004 -0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00011 -0.00011 -0.00001 0.00004 0.00006 -0.00002 0.00009 -0.00002 -0.00003 -0.00008 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00022 0.00023 0.00006 -0.00001 -0.00007 0.00000 0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00001 -0.00003 0.00006 0.00003 -0.00002 -0.00007 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00009 -0.00009 0.00042 0.00042 0.00048 0.00044 0.00044 0.00050 -0.00039 -0.00039 -0.00042 -0.00041 -0.00261 -0.00261 -0.00280 -0.00259 -0.00258 -0.00278 0.00006 0.00002 0.00006 0.00007 -0.00021 -0.00021 0.00103 0.00111 0.00103 0.00111 0.00090 0.00098 0.00012 0.00009 0.00004 0.00001 -0.00019 -0.00015 -0.00011 -0.00007 0.00143 0.00143 0.00133 0.00143 0.00144 0.00134 0.00007 0.00005 0.00010 0.00008 -0.00013 -0.00013 -0.00011 -0.00012 -0.00015 -0.00014 -0.00005 0.00004 0.00003 0.00002 0.00003 0.00000 0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00006 -0.00001 -0.00007 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00007 -0.00017 0.00010 0.00002 0.00000 0.00000 -0.00002 0.00008 -0.00004 0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00002 -0.00004 0.00002 0.00010 -0.00019 -0.00015 0.00004 0.00014 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00011 -0.00009 -0.00010 0.00014 -0.00006 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00007 0.00019 0.00051 0.00057 0.00058 0.00068 0.00074 0.00075 -0.00029 -0.00039 -0.00049 -0.00058 0.00047 0.00047 0.00061 0.00066 0.00066 0.00080 -0.00005 0.00015 0.00000 -0.00003 -0.00008 0.00002 0.00167 0.00160 0.00162 0.00156 0.00156 0.00149 -0.00001 -0.00021 0.00006 -0.00015 0.00010 -0.00011 0.00004 -0.00017 0.00059 0.00040 0.00052 0.00048 0.00029 0.00042 -0.00013 -0.00006 0.00007 0.00014 0.00009 0.00012 0.00002 0.00005 -0.00008 -0.00022 0.00004 0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00001 0.00001 0.00004 0.00006 -0.00004 0.00017 -0.00006 -0.00003 -0.00011 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00011 0.00003 -0.00009 0.00003 0.00007 0.00007 0.00002 0.00006 -0.00008 0.00002 0.00002 -0.00004 0.00008 -0.00003 -0.00007 0.00012 -0.00013 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00010 0.00093 0.00099 0.00105 0.00113 0.00119 0.00125 -0.00069 -0.00078 -0.00090 -0.00100 -0.00214 -0.00213 -0.00219 -0.00193 -0.00192 -0.00198 0.00000 0.00017 0.00007 0.00004 -0.00029 -0.00019 0.00270 0.00272 0.00265 0.00267 0.00246 0.00248 0.00012 -0.00012 0.00010 -0.00013 -0.00009 -0.00026 -0.00007 -0.00024 0.00201 0.00183 0.00186 0.00192 0.00173 0.00176 -0.00006 -0.00001 0.00017 0.00023 -0.00004 -0.00001 -0.00009 -0.00006 3.45436 2.81438 2.60133 2.78100 2.58386 2.52808 2.52535 2.52412 2.28008 2.87425 2.08341 2.09133 2.68844 2.67199 2.87063 2.08774 2.09332 2.07664 2.66158 2.06929 2.07322 2.08972 2.08571 2.08116 2.67367 2.06421 2.09585 2.02485 2.16245 2.04867 2.16881 1.97071 1.86363 1.87883 1.92664 1.92035 1.90141 2.11603 2.11578 2.05136 2.05101 2.07583 2.15634 1.90664 1.94168 1.94389 1.89254 1.88087 1.89654 2.08968 2.08778 2.10567 2.15307 2.01700 2.11308 1.94106 1.95134 1.90909 1.88631 1.88035 1.89371 2.04502 2.12744 2.11071 2.04298 2.06173 2.17848 3.25836 3.14015 1.77928 -0.34128 -2.38078 -1.37077 2.79185 0.75235 -0.07473 3.06989 3.07602 -0.06255 0.75859 -1.33017 2.83426 -2.39182 1.80261 -0.31615 -0.00497 3.12854 3.13506 -0.00724 3.10720 -0.03757 -1.22176 1.92515 0.86278 -2.27350 2.96190 -0.17437 3.13837 -0.01369 -0.00836 3.12277 -3.13415 0.01595 0.01257 -3.12051 1.21736 -0.89304 -2.99097 -1.92101 2.25177 0.15384 -0.00239 3.13354 -3.13341 0.00252 -3.13146 0.01086 0.01575 -3.12512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.009561 0.002448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021593e-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 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 14 6 8 9 11 14 8 15 15 7 16 17 10 11 12 18 19 20 13 21 22 23 24 25 14 26 1.828 1.4894 1.3765 1.4716 1.3673 1.3378 1.3364 1.3357 1.2065 1.521 1.1025 1.1067 1.4227 1.414 1.5191 1.1048 1.1077 1.0989 1.4085 1.095 1.0971 1.1058 1.1037 1.1013 1.4148 1.0923 -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 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 A34 A35 A36 A37 A38 A39 A40 A41 6 6 8 11 8 2 2 2 7 7 16 6 6 10 2 2 4 2 2 2 18 18 19 7 7 13 3 3 7 8 8 8 23 23 24 10 10 14 1 1 3 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 9 9 14 15 7 16 17 16 17 17 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 7 22 22 23 24 25 24 25 25 14 26 26 3 13 13 120.0794 116.0184 123.9001 117.3794 124.2612 112.9101 106.7803 107.6392 110.3918 110.0297 108.949 121.2397 121.2237 117.5359 117.512 118.9376 123.5501 109.2488 111.2481 111.3819 108.4328 107.7621 108.6596 119.7289 119.6179 120.6506 123.3608 115.5647 121.0728 111.2101 111.8055 109.3867 108.071 107.7437 108.4999 117.1699 121.8934 120.9358 117.0536 118.1266 124.8198 -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 A42 4 15 5 25 -1 186.6895 -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 D42 D43 D44 D45 D46 D47 D48 D49 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 14 14 11 11 15 15 2 2 16 16 17 17 6 6 11 11 6 6 10 10 2 2 2 4 4 4 7 7 21 21 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 14 14 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 16 17 7 16 17 4 12 4 12 18 19 20 18 19 20 7 22 1 13 2 12 10 11 10 11 10 11 13 21 13 21 3 22 3 22 23 24 25 23 24 25 14 26 14 26 1 3 1 101.892 -19.6108 -136.469 -78.6041 159.8931 43.0349 -4.2422 175.9363 176.295 -3.5266 43.5869 -76.0909 162.5165 -136.9303 103.3919 -18.0007 -0.2848 179.2428 179.6219 -0.4172 178.0458 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97453 1.00974 1.09321 0.90918 1.78939 1.80040 1.79893 0.22782 0.22692 0.22764 0.75985 0.90002 0.87462 0.64924 0.86908 0.88458 1.15928 0.83099 0.82931 0.71021 1.02864 1.00893 1.00800 0.20254 0.11917 0.16868 1.15973 0.83035 0.88751 0.73099 1.07216 0.99220 0.86885 0.17604 -0.01868 0.24003 1.15953 0.83062 0.86692 0.70920 1.01131 0.92298 1.05777 0.24302 -0.01354 0.31865 1.16033 0.82971 0.94217 0.72433 0.94052 0.95943 0.85143 0.20309 0.19190 0.23484 1.17427 0.81415 0.72520 0.75381 0.84633 0.95398 0.84950 0.09276 0.27340 0.13179 1.17434 0.81400 0.75712 0.35397 0.89078 0.91999 0.80137 -0.11515 -0.26441 0.16459 1.17450 0.81428 0.78254 0.27650 0.82601 0.83666 0.84809 0.09085 -0.02912 0.11173 1.17424 0.81438 0.73283 0.71628 0.94819 0.85289 0.89150 0.18828 0.14544 0.16756 1.17441 0.81399 0.76158 0.53628 0.92599 0.93149 0.75524 0.11213 0.08049 0.18807 1.17440 0.81406 0.76364 0.53903 0.86264 0.95467 0.77605 0.17403 0.22954 0.21939 1.17413 0.81430 0.72468 0.71142 0.91420 0.94944 0.89494 0.19250 0.23651 0.15898 1.17435 0.81410 0.75475 0.49650 0.88776 0.95130 0.79208 -0.07274 0.16463 0.19065 1.17436 0.81412 0.76394 0.56066 0.85374 0.89878 0.82512 0.08936 0.11155 0.20128 1.17445 0.81415 0.77476 0.28968 0.86668 0.89629 0.82820 0.21909 0.17557 0.21633 0.49928 0.23034 0.50945 0.25181 0.51074 0.24046 0.51121 0.24890 0.51191 0.24196 0.50709 0.19414 0.51684 0.23038 0.50573 0.23847 0.50573 0.24367 0.50368 0.21423 0.51156 0.22512 0.1988 5.5933 0.8259 5.6574 -126.3695 -93.7308 -92.0133 21.5668 8.7828 0.5979 -22.3316 10.3071 12.0246 21.5668 8.7828 0.5979 83.8827 55.3568 -17.9233 -16.2553 69.9760 3.4423 36.1477 9.6464 -4.4260 5.9539 -5096.1384 -1248.1820 -411.8096 208.7790 193.3126 -8.3034 5.0251 103.7233 3.4051 -1137.1249 -811.1527 -277.4886 -0.5484 54.6332 -47.8811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832751 0.000000 2.712167 4.720169 0.000000 7.555438 2.319542 5.950757 0.000000 9.379142 4.777518 8.210061 2.537928 0.000000 6.108182 1.489420 3.833362 2.743838 5.250442 0.000000 4.588042 2.509101 2.448498 3.560328 5.933316 1.520998 0.000000 7.557570 1.376540 5.747746 1.336371 3.514260 2.483627 3.427888 0.000000 7.105576 1.471601 4.895256 3.702471 6.027607 2.511358 3.227446 2.513990 0.000000 4.090712 3.207277 2.826128 3.478305 5.478711 2.565509 1.422659 3.654897 4.100561 0.000000 3.988305 3.537975 1.367315 4.945539 7.346248 2.557814 1.413960 4.668328 3.780268 2.425524 0.000000 8.614018 2.495213 6.912330 2.517426 3.793685 3.874952 4.757542 1.519093 2.935380 4.920697 5.889494 0.000000 2.789603 4.494153 2.439873 4.812787 6.600365 3.851739 2.448471 4.975554 5.164621 1.408454 2.774977 6.125121 0.000000 1.828008 5.056154 1.337794 5.857306 7.862326 4.280502 2.760106 5.830259 5.434257 2.409439 2.311203 6.972920 1.414837 0.000000 8.495305 3.581126 7.135848 1.335711 1.206537 4.067052 4.805339 2.362162 4.870148 4.488605 6.211120 2.932698 5.710002 6.892727 0.000000 6.595689 2.093308 4.515923 2.265008 4.578397 1.102471 2.167357 2.530298 3.391613 2.809400 3.333121 4.025462 4.157519 4.792978 3.466783 0.000000 6.543562 2.107612 4.010916 3.661735 6.134529 1.106669 2.165917 3.267468 2.631469 3.465040 2.645876 4.512127 4.610153 4.753868 4.961134 1.797926 0.000000 6.260105 2.111417 4.043712 4.351259 6.758253 2.655733 2.864906 3.303481 1.104774 3.801510 3.063803 3.857416 4.640668 4.675715 5.582039 3.707592 2.709616 0.000000 7.892281 2.138751 5.489973 4.292770 6.578028 2.928444 3.888757 3.145100 1.107741 4.952892 4.283888 3.480557 6.049069 6.206115 5.437521 3.734400 2.644880 1.794862 0.000000 7.608228 2.133651 5.635443 3.973327 6.023611 3.439487 4.047173 2.664273 1.098934 4.669699 4.653632 2.502877 5.665718 6.030308 4.954217 4.217171 3.701545 1.780148 1.792681 0.000000 4.969571 3.150852 3.921083 2.709345 4.450278 2.774667 2.182390 3.166586 4.284051 1.095017 3.422893 4.404797 2.180669 3.416097 3.535633 2.700076 3.830168 4.246404 5.162273 4.720559 0.000000 4.800952 3.759897 2.089939 5.453691 7.940612 2.792154 2.191850 5.039692 3.746250 3.435580 1.097101 6.202682 3.870983 3.282327 6.769244 3.639928 2.423634 3.016863 3.976559 4.715794 4.353105 0.000000 8.284937 2.886697 6.790286 3.187293 4.403652 4.297159 4.883220 2.178542 3.017206 4.912956 5.918621 1.105840 5.947110 6.765440 3.602508 4.625435 4.984626 3.738995 3.760316 2.298524 4.469165 6.305739 0.000000 9.270255 2.773336 7.355637 3.292533 4.603939 4.184874 5.244152 2.184365 2.824062 5.654809 6.241922 1.103719 6.886058 7.592108 3.770542 4.422339 4.573225 3.870333 3.038762 2.344114 5.264724 6.369605 1.788375 0.000000 9.310407 3.392913 7.750544 2.629377 3.068583 4.628582 5.519752 2.152008 4.015429 5.507680 6.752308 1.101291 6.710579 7.696230 2.501285 4.551296 5.327606 4.933827 4.507562 3.595924 4.809467 7.128575 1.782702 1.789529 0.000000 2.917417 5.274322 3.413324 5.232549 6.663402 4.752889 3.452483 5.535350 6.009653 2.191491 3.866329 6.592662 1.092331 2.187221 5.923737 4.925466 5.596919 5.547004 6.954563 6.390837 2.543861 4.961519 6.347424 7.457552 7.052499 0.000000 1.0147987 0.2347325 0.2066650 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6073 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.46D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1065.53557921372 -1065.49660297947 0.038976234251 -1065.70291782456 -0.206314845087 -1065.71203513223 -0.009117307677 -1065.78495483665 -0.072919704413 -1065.79104002246 -0.006085185812 -1065.79155128027 -0.000511257808 -1065.79170112210 -0.000149841836 -1065.79171851513 -0.000017393027 -1065.79172036916 -0.000001854034 -1065.79174793960 -0.000027570434 -1065.79174827985 -0.000000340253 -1065.79174813088 0.000000148973 -1065.79174833830 -0.000000207426 -1065.79174834948 -0.000000011172 -1065.79174835077 -0.000000001290 -1065.79174835091 -0.000000000146 -1065.79174835091 -0.000000000001 -1065.79174835 18 1.061950192788e+03 -4.520630087194e+03 1.383367005306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82080116e-02 2.20056024e+00 3.24952322e-01 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.036475150 -0.017676395 0.016853958 -0.001979898 -0.007488985 0.013169409 -0.004261756 -0.004416194 0.002145841 0.013930521 -0.014459752 0.000671048 0.057116681 -0.066700691 0.005982681 0.012290327 0.000566885 -0.020151227 0.003707015 0.008448451 -0.004043610 -0.006306885 0.010352230 -0.016263089 0.005184389 0.006394426 -0.002609012 0.008119653 -0.009514356 -0.002901121 -0.002844375 -0.000306084 0.001027867 0.010938301 -0.000665293 0.009096776 -0.001871059 -0.005896770 0.001643725 0.024248351 0.023646554 -0.012182607 -0.069690660 0.077917525 -0.006991502 -0.002575896 0.005266980 0.011326273 0.000647046 -0.002567414 0.005868409 -0.001139556 -0.001356755 0.001387377 0.000960238 -0.002521119 -0.001523182 -0.000781185 -0.001158478 0.000685585 -0.001054726 0.002466179 0.000278835 0.000513323 0.000155091 -0.000941311 -0.003125287 0.001558979 0.002068186 -0.001627641 0.003035227 -0.001256376 -0.003011520 -0.002882133 -0.003706615 -0.000910251 -0.002198107 0.000363682 0.077917525 0.017717518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.80514251038 -1065.80516597722 -0.000023466837 -1065.80516600056 -0.000000023338 -1065.80516603879 -0.000000038231 -1065.80516609056 -0.000000051774 -1065.80516609400 -0.000000003442 -1065.80516609432 -0.000000000315 -1065.80516609433 -0.000000000008 -1065.80516609436 -0.000000000029 -1065.80516609 9 1.061566221684e+03 -4.481530278317e+03 1.363962356784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708353 -14.074434 -14.030827 -14.025350 -13.989662 -10.025709 -10.009806 -9.967762 -9.967267 -9.965798 -9.952236 -9.952052 -9.947394 -9.946831 -9.933399 -9.187339 -7.013081 -6.999725 -6.998765 -0.934916 -0.908753 -0.868855 -0.803009 -0.787078 -0.769722 -0.728463 -0.705773 -0.690594 -0.652258 -0.605311 -0.583316 -0.569037 -0.513032 -0.490279 -0.481981 -0.466380 -0.453090 -0.434277 -0.428857 -0.412524 -0.400707 -0.398758 -0.392308 -0.386485 -0.380961 -0.372454 -0.359312 -0.351654 -0.321086 -0.304616 -0.292300 -0.284779 -0.283463 -0.274999 -0.246990 -0.238019 -0.223523 -0.213970 -0.088437 -0.079446 -0.069727 -0.021641 0.012686 0.045047 0.053357 0.055085 0.058343 0.075428 0.080162 0.082624 0.092323 0.099979 0.110917 0.120436 0.126647 0.136530 0.139384 0.144876 0.156130 0.160572 0.171386 0.181261 0.189236 0.210961 0.215072 0.227328 0.238543 0.246595 0.267813 0.269487 0.271616 0.286388 0.290202 0.295065 0.304892 0.311584 0.319787 0.327982 0.339873 0.341742 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22400 0.97480 1.01018 1.09270 0.91611 1.78730 1.79992 1.80002 0.22848 0.22747 0.22795 0.72682 0.88788 0.88376 0.66169 0.89780 0.93123 1.15918 0.83113 0.82182 0.68402 1.01936 1.02462 1.03230 0.16989 0.15643 0.19508 1.15971 0.83037 0.88694 0.72696 1.09771 0.98755 0.85434 0.16718 0.00003 0.21703 1.15945 0.83071 0.86157 0.68235 1.03439 0.93795 1.04612 0.21808 0.03103 0.29824 1.16042 0.82968 0.94679 0.75606 0.93922 0.92529 0.84567 0.21650 0.21230 0.25189 1.17426 0.81415 0.72724 0.74787 0.85679 0.96236 0.84009 0.08762 0.21215 0.12466 1.17439 0.81402 0.75729 0.37394 0.90184 0.89858 0.79037 -0.17170 -0.22071 0.17083 1.17449 0.81432 0.78105 0.26776 0.83673 0.83030 0.84444 0.05823 0.00936 0.10949 1.17423 0.81436 0.73254 0.72132 0.96187 0.83434 0.90080 0.20670 0.12398 0.17194 1.17443 0.81402 0.76037 0.55058 0.94595 0.90724 0.74813 0.11251 0.08847 0.18332 1.17441 0.81407 0.76265 0.54945 0.86923 0.93508 0.78150 0.17644 0.23939 0.23008 1.17416 0.81431 0.72449 0.71590 0.90594 0.94675 0.89342 0.20578 0.22523 0.16455 1.17438 0.81411 0.75649 0.50232 0.89242 0.93560 0.78830 -0.12046 0.17074 0.22196 1.17445 0.81415 0.75823 0.59095 0.82629 0.88568 0.81364 0.07919 0.11698 0.19699 1.17447 0.81420 0.77865 0.30035 0.86762 0.88141 0.81986 0.21911 0.17610 0.22121 0.50277 0.20933 0.51254 0.26915 0.50969 0.23390 0.50924 0.24686 0.51316 0.22774 0.50910 0.20121 0.51580 0.22659 0.50358 0.24425 0.50598 0.24311 0.50445 0.21154 0.50934 0.22579 Mulliken charges: 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H -0.021982 -0.093817 0.072163 -0.099897 -0.083811 -0.547178 0.511162 0.273830 -0.642081 -0.285019 -0.532319 -0.770524 -0.135873 -0.256555 -0.252978 0.287893 0.218315 0.256411 0.243903 0.259091 0.289695 0.257608 0.252164 0.250913 0.284015 0.264870 0.00000 1.27442346e-01 2.42615149e+00 8.19793398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3239 6.1667 2.0837 6.5172 -135.2239 -92.5145 -92.8157 21.7787 10.0607 -2.1704 -28.3725 14.3368 14.0356 21.7787 10.0607 -2.1704 99.8709 51.9081 3.5533 -5.7451 85.4587 30.9031 37.3317 12.9438 8.5925 -3.6465 -6104.1624 -1157.2172 -386.7420 197.4963 219.5799 -58.9115 -42.7009 98.1976 -19.3776 -1241.4596 -931.0481 -257.5396 -42.9551 63.3776 -54.8617 0 -1065.8051661 5.571E-9 1.524E-5 -21.0942552,10.6590952,10.43516,16.1918943,7.4799172,-1.6136219 C01 [X(C10H11Cl1N4)] 0.1274423 2.4261515 0.8197934 @ 0.000021190 0.000015381 -0.000004996 0.000032281 -0.000034885 -0.000020565 -0.000006378 -0.000000404 0.000005201 -0.000005429 -0.000015642 0.000002624 0.000020398 -0.000027837 -0.000007293 0.000010673 0.000021064 0.000041885 -0.000009885 0.000030934 -0.000009444 -0.000002442 0.000011374 -0.000008475 -0.000019948 0.000019894 0.000033290 -0.000004605 -0.000009091 0.000022528 0.000013774 -0.000005443 -0.000011235 -0.000009095 0.000013617 0.000009761 0.000024370 0.000004440 -0.000009228 -0.000039642 -0.000004030 0.000023660 -0.000027476 0.000024074 -0.000002403 -0.000002501 -0.000001697 -0.000009821 -0.000000769 0.000004749 -0.000001142 -0.000009979 0.000001242 0.000001424 0.000003740 -0.000007413 -0.000008632 -0.000003277 -0.000008191 -0.000022282 -0.000001143 -0.000000836 -0.000004744 0.000001997 0.000004243 0.000005410 0.000013252 -0.000020033 -0.000007286 0.000002336 -0.000008959 -0.000011821 0.000004461 -0.000008100 -0.000007377 -0.000005905 0.000001551 0.000000962 211.58679999999993 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213021 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58679999999993 0 1 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13943.inp" -scrdir="/scratch/" chk=000213021-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 000213021 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 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 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| 0.000110 0.000039 0.024644 0.009627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.1965005376 180 416 180 58 58 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 26 26 26 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 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832751 0.000000 2.712167 4.720170 0.000000 7.555438 2.319542 5.950757 0.000000 9.379143 4.777519 8.210062 2.537929 0.000000 6.108182 1.489421 3.833362 2.743838 5.250443 0.000000 4.588042 2.509101 2.448499 3.560327 5.933317 1.520998 0.000000 7.557571 1.376541 5.747746 1.336371 3.514260 2.483628 3.427888 0.000000 7.105576 1.471600 4.895257 3.702471 6.027607 2.511358 3.227445 2.513991 0.000000 4.090711 3.207278 2.826128 3.478305 5.478712 2.565509 1.422659 3.654898 4.100561 0.000000 3.988305 3.537976 1.367315 4.945539 7.346249 2.557814 1.413960 4.668329 3.780268 2.425525 0.000000 8.614018 2.495213 6.912330 2.517426 3.793685 3.874952 4.757542 1.519093 2.935380 4.920698 5.889495 0.000000 2.789603 4.494154 2.439873 4.812787 6.600365 3.851739 2.448471 4.975554 5.164620 1.408454 2.774977 6.125121 0.000000 1.828008 5.056155 1.337795 5.857306 7.862326 4.280502 2.760106 5.830259 5.434258 2.409439 2.311204 6.972920 1.414837 0.000000 8.495305 3.581126 7.135848 1.335711 1.206538 4.067052 4.805338 2.362161 4.870148 4.488605 6.211120 2.932697 5.710002 6.892727 0.000000 6.595689 2.093308 4.515923 2.265009 4.578398 1.102471 2.167357 2.530298 3.391614 2.809400 3.333121 4.025462 4.157519 4.792978 3.466783 0.000000 6.543562 2.107612 4.010916 3.661735 6.134530 1.106669 2.165916 3.267468 2.631469 3.465040 2.645876 4.512128 4.610153 4.753869 4.961134 1.797926 0.000000 6.260104 2.111417 4.043712 4.351258 6.758254 2.655732 2.864905 3.303482 1.104775 3.801510 3.063803 3.857416 4.640667 4.675714 5.582038 3.707591 2.709615 0.000000 7.892281 2.138751 5.489973 4.292769 6.578028 2.928444 3.888756 3.145100 1.107741 4.952893 4.283889 3.480558 6.049069 6.206115 5.437521 3.734400 2.644880 1.794863 0.000000 7.608227 2.133651 5.635443 3.973326 6.023612 3.439487 4.047172 2.664274 1.098934 4.669699 4.653633 2.502877 5.665717 6.030308 4.954217 4.217171 3.701545 1.780149 1.792681 0.000000 4.969572 3.150852 3.921083 2.709344 4.450278 2.774667 2.182391 3.166585 4.284051 1.095018 3.422894 4.404797 2.180670 3.416098 3.535633 2.700075 3.830168 4.246403 5.162273 4.720559 0.000000 4.800952 3.759897 2.089939 5.453691 7.940613 2.792154 2.191850 5.039693 3.746251 3.435580 1.097101 6.202682 3.870983 3.282327 6.769244 3.639928 2.423634 3.016862 3.976560 4.715794 4.353105 0.000000 8.284936 2.886697 6.790286 3.187293 4.403653 4.297160 4.883220 2.178543 3.017205 4.912956 5.918622 1.105840 5.947110 6.765440 3.602509 4.625435 4.984626 3.738995 3.760316 2.298523 4.469164 6.305739 0.000000 9.270254 2.773335 7.355636 3.292533 4.603940 4.184874 5.244152 2.184364 2.824061 5.654809 6.241922 1.103719 6.886057 7.592107 3.770542 4.422340 4.573225 3.870333 3.038761 2.344113 5.264723 6.369605 1.788375 0.000000 9.310407 3.392913 7.750544 2.629377 3.068584 4.628583 5.519752 2.152009 4.015429 5.507681 6.752308 1.101291 6.710579 7.696230 2.501285 4.551297 5.327607 4.933827 4.507562 3.595924 4.809467 7.128576 1.782702 1.789529 0.000000 2.917417 5.274322 3.413325 5.232548 6.663401 4.752889 3.452482 5.535350 6.009652 2.191490 3.866329 6.592661 1.092331 2.187220 5.923736 4.925465 5.596919 5.547003 6.954563 6.390836 2.543860 4.961519 6.347423 7.457551 7.052499 0.000000 C10H11ClN4 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 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:12,9,10,13,11,6,15,8,7,14,1,5,3,4,2/CRV:3.3,4.3,5.3,7.2,8.3,9.3,10.3,12.1,13.2,14.2/rA:26ClNN2N2N1CC3C3CC3C3CC3C3C2HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s2;s7;s3s7;s8;s10;s1s3s13;s4s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0147987 0.2347325 0.2066649 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= 6786 NPrTT= 34277 LenC2= 6073 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.46D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1065.55918258802 -1065.47596246217 0.083220125859 -1065.69290734075 -0.216944878585 -1065.69017755405 0.002729786705 -1065.79511437309 -0.104936819042 -1065.80348108141 -0.008366708320 -1065.80473068226 -0.001249600853 -1065.80499517529 -0.000264493028 -1065.80502793915 -0.000032763865 -1065.80503067359 -0.000002734439 -1065.80516597231 -0.000135298715 -1065.80516622302 -0.000000250708 -1065.80516607966 0.000000143354 -1065.80516626548 -0.000000185816 -1065.80516630555 -0.000000040069 -1065.80516630643 -0.000000000885 -1065.80516630657 -0.000000000144 -1065.80516630657 0.000000000005 -1065.80516630658 -0.000000000015 -1065.80516631 19 1.061566287797e+03 -4.481530452565e+03 1.363962497924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 3.56D+02 9.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.41D+02 2.43D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.42D+00 1.28D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.31D-03 5.25D-03. 57 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 2.51D-07 6.25D-05. 9 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 2.76D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 3.62D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.008 -21.888 158.985 -8.596 -6.653 87.751 339.699 -76.247 355.047 -26.236 -22.936 146.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.200S 2017-11-17T18:19:49.000+01:00 -100.70834 -14.07443 -14.03083 -14.02536 -13.98967 -10.02571 -10.00980 -9.96776 -9.96726 -9.96579 -9.95223 -9.95206 -9.94740 -9.94683 -9.93340 -9.18733 -7.01307 -6.99971 -6.99875 -0.93492 -0.90875 -0.86886 -0.80301 -0.78707 -0.76972 -0.72846 -0.70577 -0.69059 -0.65226 -0.60531 -0.58332 -0.56904 -0.51303 -0.49028 -0.48198 -0.46638 -0.45309 -0.43428 -0.42885 -0.41253 -0.40070 -0.39876 -0.39231 -0.38649 -0.38096 -0.37245 -0.35931 -0.35166 -0.32109 -0.30461 -0.29230 -0.28478 -0.28346 -0.27500 -0.24699 -0.23802 -0.22353 -0.21397 -0.08843 -0.07945 -0.06973 -0.02164 0.01268 0.04505 0.05336 0.05509 0.05834 0.07544 0.08017 0.08264 0.09232 0.10000 0.11093 0.12044 0.12666 0.13653 0.13939 0.14487 0.15613 0.16057 0.17138 0.18126 0.18923 0.21096 0.21508 0.22735 0.23854 0.24657 0.26780 0.26950 0.27161 0.28639 0.29022 0.29506 0.30489 0.31157 0.31980 0.32798 0.33986 0.34172 0.34656 0.35770 0.36091 0.37725 0.37992 0.38709 0.38954 0.41460 0.43030 0.44795 0.45303 0.45893 0.47034 0.47794 0.49525 0.51084 0.54475 0.55973 0.57267 0.57707 0.58600 0.61390 0.62214 0.63686 0.65423 0.66195 0.68741 0.69672 0.70463 0.71420 0.73616 0.75042 0.79288 0.80811 0.82954 0.86588 0.87876 0.89574 0.91010 0.93462 0.95844 0.96569 0.97738 1.00386 1.03390 1.04882 1.06536 1.08254 1.08891 1.11236 1.14418 1.16534 1.21141 1.25990 1.26284 1.32107 1.34946 1.37163 1.39240 1.42889 1.50343 5.86963 5.89307 5.90461 8.79568 22.28844 22.37130 22.45291 22.48275 22.53095 22.54845 22.58268 22.59624 22.63349 22.70631 31.46154 31.49260 31.49884 31.51627 217.69564 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 22 23 24 25 26 Cl N N N N C C C C C C C C C C H H H H H H H H H H H -0.021981 -0.093836 0.072213 -0.099826 -0.083796 -0.547258 0.511230 0.273766 -0.641966 -0.285010 -0.532346 -0.770519 -0.135788 -0.256636 -0.253026 0.287944 0.218283 0.256386 0.243866 0.259052 0.289696 0.257606 0.252168 0.250926 0.284021 0.264833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N C C C C C C C C C C -0.021981 -0.093836 0.072213 -0.099826 -0.083796 -0.041031 0.511230 0.273766 0.117338 0.004685 -0.274740 0.016596 0.129045 -0.256636 -0.253026 0.00000 3.69366726e-01 2.45086961e+00 6.56328961e-01 2.01007931e+02 -2.18875551e+01 1.58985051e+02 -8.59590634e+00 -6.65259125e+00 8.77514836e+01 -4.0985 0.0003 0.0012 0.0022 5.9626 7.9694 22.4182 38.2710 51.3173 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2213 38.1383 51.3100 80.3918 96.5568 113.9522 129.5533 141.4734 186.5491 200.6182 268.6867 294.8120 313.0377 348.5778 398.5100 401.7258 415.3963 460.1601 493.9339 517.2051 524.7685 548.6852 594.4408 615.5473 666.0252 735.7612 760.1008 806.3321 853.4431 890.4410 927.5775 952.9015 993.1119 999.1446 1024.7350 1036.5811 1076.7562 1085.2407 1117.4086 1134.1962 1152.2737 1205.2358 1218.9363 1279.7964 1282.3441 1330.8311 1357.0756 1374.7243 1396.7396 1426.9700 1445.1778 1449.7599 1460.2641 1461.8979 1478.5864 1490.1766 1500.8883 1548.6376 1578.3760 1601.2977 2140.3555 2973.4242 2991.7854 3004.3919 3054.6261 3078.7095 3080.2870 3109.6679 3121.6852 3130.2075 3154.8314 3186.1990 6.1715 6.1195 4.9372 1.1547 2.6647 5.6439 4.5836 7.6924 3.3741 1.4289 4.9135 4.6526 5.6240 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