Gaussian 09 GINC-KIMIK2077 CBGUSER 000231403 EM64L-G09RevD.01 3-Jan-2018 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 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3093.inp" -scrdir="/scratch/" chk=000231403.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 000231403 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 (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 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 6 7 5 7 20 5 14 15 16 17 8 18 19 9 10 11 21 12 22 13 23 13 24 25 1.2131 1.4985 1.4834 1.4369 1.4914 1.4225 1.0146 1.5522 1.1088 1.1093 1.1106 1.1076 1.5109 1.1138 1.1209 1.4012 1.4029 1.3985 1.0879 1.3965 1.0937 1.398 1.0885 1.3995 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 4 4 6 5 5 7 2 2 2 5 5 14 3 3 3 4 4 16 2 2 2 8 8 18 1 1 2 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 7 20 20 5 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 2 3 3 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 117.7276 109.4831 118.1721 110.6127 118.1143 119.5571 104.8385 108.1509 112.4852 111.9202 111.4352 108.0038 104.502 108.6888 112.4461 111.7011 111.6098 107.8946 114.0782 107.5037 107.1373 111.5096 110.0142 106.2034 125.916 125.0041 109.0717 120.3997 119.7478 119.8521 119.9538 120.3251 119.7199 119.9805 119.8317 120.1875 120.1589 119.8555 119.9856 120.1521 119.8224 120.0254 119.9024 120.0846 120.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 7 7 7 20 20 20 5 5 20 20 2 2 2 14 14 14 15 15 15 2 2 18 18 19 19 6 6 10 10 6 6 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 8 18 19 8 18 19 1 3 1 3 4 16 17 4 16 17 1 2 1 2 3 16 17 3 16 17 3 16 17 9 10 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -150.0134 90.4307 -28.7603 -11.2736 -130.8294 109.9796 61.4147 -62.7814 -176.5745 -73.7342 162.0698 48.2766 -174.9505 6.0523 -36.4183 144.5846 -8.9306 -128.3163 112.2971 -151.9165 88.6978 -30.6888 -176.8949 2.1136 -34.5146 144.4939 11.9366 129.2694 -109.8431 128.9368 -113.7304 7.1571 -110.0048 7.328 128.2155 -107.1719 73.0419 14.8473 -164.9389 132.4131 -47.3731 -179.703 -0.1057 0.083 179.6803 179.8215 -0.3734 0.0341 179.8393 -0.1394 179.7776 -179.7392 0.1779 -0.0952 179.9574 -179.8996 0.1529 0.0786 179.9883 -179.8384 0.0714 0.039 -179.8709 179.9863 0.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4990 LenP2D= 17455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.63D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00271 0.00578 0.00744 0.00813 0.01178 0.01474 0.02068 0.02085 0.02096 0.02105 0.02108 0.02112 0.02117 0.02122 0.03284 0.04263 0.05005 0.05190 0.05686 0.06179 0.06374 0.07762 0.07803 0.08122 0.10189 0.10875 0.13479 0.14431 0.15954 0.15999 0.16002 0.16003 0.16012 0.21733 0.21995 0.22029 0.22557 0.22640 0.23616 0.24313 0.24964 0.25146 0.27255 0.30923 0.31538 0.31622 0.32402 0.32557 0.32617 0.32704 0.32774 0.32872 0.34397 0.34773 0.34921 0.35000 0.35047 0.35284 0.40039 0.41421 0.41693 0.41721 0.45394 0.45444 0.45893 0.45914 0.51429 0.82881 RFO step: Lambda=-7.66267872D-08. 1 2 3 0.00228955 0.00000266 0.00000000 0.00000166 0.00000060 0.00000060 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 A44 A45 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.38920 2.78757 2.77264 2.65886 2.78358 2.64903 1.92204 2.95073 2.08729 2.09686 2.08521 2.09663 2.89117 2.09224 2.09094 2.67572 2.68297 2.67395 2.07446 2.66766 2.07290 2.67047 2.07120 2.67603 2.07103 2.07093 2.15563 1.94536 2.12210 1.96027 2.16744 2.09702 1.78736 1.94845 1.93731 1.95380 1.94366 1.89275 1.77477 1.95755 1.94958 1.94928 1.93475 1.89666 1.98593 1.90509 1.84006 1.91919 1.92461 1.88512 2.20769 2.21719 1.85829 2.11177 2.09492 2.07649 2.10652 2.08577 2.09089 2.10234 2.08104 2.09975 2.09419 2.09377 2.09522 2.09829 2.09138 2.09349 2.08854 2.09722 2.09742 -3.13473 1.05529 -1.05873 -0.35487 -2.44803 1.72114 1.03883 -1.11196 -3.13322 -1.70577 2.42662 0.40536 -2.98086 0.15404 -0.19299 2.94191 -0.34282 -2.42762 1.72131 -3.12214 1.07625 -1.05801 -3.01231 0.13602 -0.21661 2.93172 0.39795 2.48860 -1.67679 2.48737 -1.70516 0.41263 -1.67359 0.41706 2.53486 -2.03862 1.10061 0.10446 -3.03949 2.18141 -0.96255 3.14025 -0.00627 0.00100 3.13766 -3.13784 0.01464 0.00144 -3.12926 -0.00293 3.13824 -3.13959 0.00159 -0.00193 -3.13526 3.12865 -0.00468 0.00243 3.14048 -3.13875 -0.00070 -0.00001 -3.13806 3.13331 -0.00474 0.00008 -0.00001 0.00000 -0.00008 0.00001 0.00007 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00011 0.00003 -0.00035 -0.00002 -0.00003 0.00004 0.00038 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00005 0.00006 0.00000 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00014 0.00018 0.00022 -0.00002 -0.00011 -0.00037 0.00004 0.00007 0.00010 -0.00011 -0.00008 0.00000 0.00000 0.00009 0.00010 -0.00022 0.00002 0.00001 -0.00009 -0.00015 -0.00002 0.00003 0.00007 0.00017 -0.00001 -0.00015 0.00016 -0.00008 0.00007 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00066 -0.00059 -0.00069 0.00096 0.00104 0.00093 0.00087 0.00102 0.00090 -0.00089 -0.00075 -0.00086 -0.00072 -0.00078 0.00084 0.00079 0.00031 0.00053 0.00038 0.00186 0.00207 0.00192 0.00025 0.00030 -0.00117 -0.00112 -0.00073 -0.00073 -0.00086 -0.00069 -0.00069 -0.00081 -0.00083 -0.00083 -0.00095 -0.00160 -0.00136 -0.00185 -0.00160 -0.00158 -0.00133 0.00018 0.00022 -0.00006 -0.00002 -0.00023 -0.00014 0.00001 0.00010 0.00006 0.00006 0.00002 0.00002 0.00004 0.00002 -0.00005 -0.00007 -0.00001 0.00005 -0.00001 0.00005 -0.00004 -0.00010 -0.00002 -0.00008 -0.00012 -0.00007 -0.00011 -0.00015 0.00008 0.00021 0.00001 -0.00005 0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00009 -0.00008 0.00001 0.00002 0.00005 0.00000 0.00006 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00015 0.00022 0.00035 -0.00007 -0.00011 -0.00002 0.00006 -0.00007 -0.00004 0.00004 0.00005 -0.00003 0.00008 -0.00010 0.00000 0.00001 0.00001 0.00000 0.00001 0.00034 -0.00016 0.00002 -0.00008 -0.00016 0.00007 -0.00003 -0.00004 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00137 -0.00141 -0.00129 0.00080 0.00075 0.00087 0.00096 0.00066 0.00076 -0.00139 -0.00168 -0.00158 -0.00065 -0.00081 0.00142 0.00126 0.00003 0.00002 0.00008 0.00060 0.00059 0.00066 0.00030 0.00047 -0.00027 -0.00010 -0.00049 -0.00055 -0.00053 -0.00052 -0.00058 -0.00057 -0.00050 -0.00056 -0.00054 -0.00152 -0.00163 -0.00105 -0.00116 -0.00128 -0.00139 0.00006 0.00004 0.00017 0.00014 0.00006 -0.00009 -0.00005 -0.00019 -0.00019 -0.00008 -0.00016 -0.00006 -0.00006 -0.00004 0.00009 0.00011 0.00008 0.00003 -0.00002 -0.00008 0.00004 0.00009 0.00002 0.00007 0.00028 -0.00018 -0.00008 -0.00050 0.00006 0.00018 0.00005 0.00032 0.00004 -0.00006 -0.00001 -0.00002 -0.00006 0.00005 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00029 0.00040 0.00057 -0.00008 -0.00021 -0.00039 0.00010 -0.00001 0.00006 -0.00007 -0.00003 -0.00003 0.00008 -0.00001 0.00010 -0.00021 0.00003 0.00001 -0.00008 0.00019 -0.00017 0.00005 0.00000 0.00001 0.00006 -0.00018 0.00012 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00203 -0.00200 -0.00198 0.00176 0.00179 0.00180 0.00183 0.00168 0.00167 -0.00228 -0.00244 -0.00245 -0.00137 -0.00159 0.00227 0.00205 0.00034 0.00055 0.00046 0.00246 0.00267 0.00258 0.00055 0.00077 -0.00144 -0.00122 -0.00122 -0.00128 -0.00139 -0.00121 -0.00127 -0.00138 -0.00132 -0.00139 -0.00150 -0.00313 -0.00299 -0.00290 -0.00276 -0.00286 -0.00272 0.00024 0.00026 0.00011 0.00013 -0.00017 -0.00023 -0.00004 -0.00010 -0.00013 -0.00003 -0.00015 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00007 0.00008 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 2.38948 2.78739 2.77257 2.65836 2.78364 2.64921 1.92210 2.95106 2.08732 2.09680 2.08520 2.09662 2.89111 2.09229 2.09093 2.67573 2.68292 2.67395 2.07445 2.66767 2.07289 2.67049 2.07120 2.67601 2.07104 2.07093 2.15592 1.94576 2.12267 1.96018 2.16722 2.09662 1.78746 1.94844 1.93737 1.95372 1.94363 1.89272 1.77485 1.95754 1.94968 1.94907 1.93477 1.89667 1.98585 1.90527 1.83989 1.91924 1.92461 1.88513 2.20775 2.21701 1.85840 2.11174 2.09494 2.07651 2.10650 2.08579 2.09089 2.10234 2.08106 2.09974 2.09420 2.09377 2.09522 2.09829 2.09137 2.09349 2.08853 2.09723 2.09742 -3.13676 1.05330 -1.06071 -0.35312 -2.44624 1.72294 1.04067 -1.11028 -3.13155 -1.70806 2.42418 0.40291 -2.98223 0.15246 -0.19073 2.94396 -0.34248 -2.42707 1.72177 -3.11968 1.07891 -1.05543 -3.01176 0.13679 -0.21805 2.93050 0.39673 2.48731 -1.67818 2.48617 -1.70643 0.41126 -1.67491 0.41568 2.53336 -2.04175 1.09762 0.10156 -3.04226 2.17855 -0.96527 3.14049 -0.00601 0.00111 3.13779 -3.13801 0.01442 0.00140 -3.12936 -0.00306 3.13821 -3.13973 0.00155 -0.00195 -3.13528 3.12869 -0.00464 0.00250 3.14056 -3.13878 -0.00072 -0.00001 -3.13807 3.13331 -0.00475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.008086 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.873078e-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 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 7 4 6 7 5 7 20 5 14 15 16 17 8 18 19 9 10 11 21 12 22 13 23 13 24 25 1.2643 1.4751 1.4672 1.407 1.473 1.4018 1.0171 1.5615 1.1045 1.1096 1.1034 1.1095 1.5299 1.1072 1.1065 1.4159 1.4198 1.415 1.0978 1.4117 1.0969 1.4132 1.096 1.4161 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 4 4 6 5 5 7 2 2 2 5 5 14 3 3 3 4 4 16 2 2 2 8 8 18 1 1 2 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 7 20 20 5 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 2 3 3 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 123.5085 111.4609 121.5873 112.315 124.1849 120.1501 102.4083 111.6378 110.9997 111.9443 111.3637 108.4466 101.6866 112.1591 111.7029 111.6854 110.8528 108.6704 113.7853 109.1534 105.4279 109.9617 110.2721 108.0096 126.4913 127.0356 106.4719 120.9957 120.0303 118.9738 120.6948 119.5056 119.799 120.455 119.2351 120.3069 119.9881 119.9644 120.0475 120.2232 119.8271 119.9481 119.6648 120.1616 120.1733 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 7 7 7 20 20 20 5 5 20 20 2 2 2 14 14 14 15 15 15 2 2 18 18 19 19 6 6 10 10 6 6 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 8 18 19 8 18 19 1 3 1 3 4 16 17 4 16 17 1 2 1 2 3 16 17 3 16 17 3 16 17 9 10 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -179.6071 60.4638 -60.6606 -20.3326 -140.2618 98.6138 59.5208 -63.7107 -179.5201 -97.7336 139.0348 23.2254 -170.7906 8.8261 -11.0578 168.5589 -19.6423 -139.0923 98.6236 -178.8856 61.6644 -60.6197 -172.5926 7.7934 -12.4109 167.9751 22.8006 142.586 -96.0732 142.516 -97.6986 23.6422 -95.8894 23.896 145.2368 -116.8043 63.0604 5.9852 -174.1501 124.9855 -55.1498 179.9232 -0.3591 0.0571 179.7748 -179.7852 0.839 0.0822 -179.2936 -0.1681 179.8079 -179.885 0.0911 -0.1108 -179.6373 179.2583 -0.2682 0.1389 179.936 -179.8371 -0.04 -0.0006 -179.7977 179.5253 -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|-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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362459 0.000000 2.339831 2.328914 0.000000 3.569212 1.498485 2.406846 0.000000 3.562802 2.417864 1.491390 1.552188 0.000000 2.953520 1.483369 3.626744 2.552302 3.751844 0.000000 1.213095 1.436886 1.422487 2.397160 2.396131 2.505516 0.000000 3.608186 2.512375 4.074737 3.120018 4.178493 1.510914 3.201061 0.000000 4.966721 3.498959 5.080950 3.632647 4.833813 2.527620 4.411805 1.401204 0.000000 3.372822 3.203754 4.080009 3.918369 4.558366 2.520834 3.279762 1.402931 2.426641 0.000000 5.884072 4.699132 5.918866 4.716324 5.705979 3.811525 5.398682 2.424092 1.398549 2.797834 0.000000 4.619589 4.481949 5.084842 4.936827 5.472314 3.805635 4.520630 2.424151 2.798247 1.396510 2.421432 0.000000 5.743060 5.100851 5.921950 5.276366 5.988214 4.311401 5.445260 2.800509 2.423777 2.423230 1.397952 1.399453 0.000000 4.314493 2.123676 3.237773 1.108770 2.218924 3.045712 3.195032 3.854483 4.187084 4.844978 5.364883 5.889272 6.112665 0.000000 4.201843 2.178851 3.099149 1.109280 2.213201 2.691137 3.098989 2.735514 2.886022 3.599400 3.824794 4.384712 4.481237 1.794483 0.000000 4.289538 3.249903 2.125850 2.217578 1.110627 4.391214 3.182735 4.464527 4.934868 4.711738 5.569958 5.370905 5.768720 2.937052 2.371915 0.000000 4.214848 3.108846 2.170823 2.214140 1.107612 4.524420 3.112473 5.150729 5.765502 5.616230 6.702431 6.571910 7.064527 2.377499 3.006269 1.793394 0.000000 3.920660 2.105894 4.414612 2.815474 4.248058 1.113805 3.395117 2.181167 2.649819 3.440269 4.039938 4.594959 4.835079 2.918467 2.900826 4.915614 4.866432 0.000000 2.646537 2.106369 4.026647 3.470990 4.477426 1.120937 2.675098 2.167641 3.326529 2.750802 4.500275 4.093012 4.807742 3.928329 3.760443 5.201910 5.198067 1.787134 0.000000 2.679435 3.209093 1.014569 3.315539 2.163251 4.526859 2.115813 5.031187 6.081655 4.915217 6.889246 5.884748 6.804666 4.010444 4.065241 2.696691 2.448818 5.313585 4.788152 0.000000 5.500824 3.671153 5.487284 3.624715 5.011385 2.739356 4.835607 2.164740 1.087866 3.415198 2.155904 3.886089 3.407072 3.893025 2.892152 5.187246 5.804760 2.408397 3.621923 6.498279 0.000000 2.556006 3.143569 3.700545 4.110027 4.517014 2.721026 2.794299 2.165872 3.417072 1.093709 3.891539 2.163900 3.415472 5.062175 4.066539 4.793900 5.525787 3.784617 2.618309 4.391262 4.318813 0.000000 6.921152 5.560400 6.814338 5.400923 6.433799 4.683824 6.367148 3.409862 2.157882 3.886337 1.088506 3.408197 2.158734 5.923965 4.418736 6.222044 7.374618 4.721813 5.423458 7.796119 2.479744 4.980043 0.000000 4.926620 5.231590 5.486034 5.740262 6.060843 4.675860 5.004103 3.410577 3.887468 2.156288 3.408896 1.089221 2.161101 6.751844 5.262801 5.901079 7.161506 5.552447 4.816238 6.159297 4.975310 2.488147 4.308429 0.000000 6.706051 6.157211 6.817829 6.254180 6.873818 5.399639 6.436227 3.888752 3.409999 3.408714 2.159571 2.160158 1.088244 7.095858 5.405250 6.535073 7.952030 5.903063 5.873615 7.661473 4.304961 4.313317 2.487482 2.488817 0.000000 1.4872931 0.5365993 0.4959238 -9.94079 -9.93338 -9.90970 -9.90397 -9.90354 -9.90273 -9.90142 -9.89718 -0.97369 -0.87844 -0.81773 -0.78173 -0.70166 -0.67930 -0.67557 -0.62601 -0.57599 -0.54779 -0.54442 -0.51107 -0.46447 -0.45806 -0.44799 -0.42663 -0.41148 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31.48008 31.51308 41.57655 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 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 -18.72643 -14.01887 -14.01425 -10.01128 -9.94570 -9.94079 -9.93338 -9.90970 -9.90397 -9.90354 -9.90273 -9.90142 -9.89718 -0.97369 -0.87844 -0.81773 -0.78173 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0.71799 0.34875 0.73650 -1.77538 -1.49207 1.19249 -1.29754 -0.76550 2.87850 0.38289 -1.20736 0.20808 -1.88881 0.94145 0.14970 -0.09580 0.02269 0.01294 -0.11603 -0.02365 0.05439 -0.05356 0.04996 -0.01889 -0.03729 0.00967 0.01196 0.01222 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85929 0.96717 0.83547 1.12823 1.08017 1.21635 0.39990 0.22508 0.39571 1.15937 0.83090 0.83457 0.71351 1.03431 0.91858 1.07567 0.24824 0.05118 0.28711 1.15925 0.83109 0.82976 0.73119 1.07296 0.94346 1.06737 0.31625 0.11477 0.31295 1.17432 0.81425 0.73325 0.63194 0.93014 0.84480 0.85881 0.16017 0.10691 0.10720 1.17432 0.81432 0.73260 0.63264 0.93248 0.76826 0.92919 0.18895 0.05345 0.16698 1.17429 0.81418 0.72677 0.72868 0.79205 0.97223 0.88431 0.05513 0.28669 0.13975 1.17449 0.81431 0.79523 0.14433 0.81036 0.87625 0.81809 0.15563 0.07381 0.13834 1.17437 0.81399 0.75891 0.35207 0.86394 0.90549 0.83285 -0.02921 -0.17701 0.02496 1.17437 0.81403 0.75296 0.53223 0.87683 0.91109 0.84151 0.12160 0.19442 0.21880 1.17436 0.81401 0.75389 0.55222 0.88380 0.91789 0.82777 0.12446 0.18140 0.12821 1.17439 0.81413 0.75613 0.50622 0.87773 0.91380 0.83029 0.12790 0.10937 0.11919 1.17439 0.81410 0.75571 0.51796 0.87167 0.91449 0.83530 0.05434 0.11609 0.18778 1.17439 0.81415 0.75590 0.52085 0.88518 0.89695 0.83833 0.16830 0.00377 0.18444 0.51461 0.25283 0.51320 0.24357 0.51337 0.25270 0.51567 0.25936 0.51191 0.26543 0.50193 0.24376 0.49656 0.19539 0.52065 0.23945 0.51294 0.20998 0.51983 0.25113 0.51907 0.24781 0.51950 0.24776 -0.4014 3.9984 1.5427 4.3045 -67.0313 -77.8898 -75.8654 -5.7867 -3.3588 -4.2476 6.5642 -4.2943 -2.2699 -5.7867 -3.3588 -4.2476 -20.6591 12.1704 8.6120 19.1676 12.2632 42.2069 4.3200 -2.1819 9.1712 1.1835 -1973.6240 -658.5957 -443.4045 -17.7898 -51.1480 -81.7927 -21.3326 -44.1905 5.8586 -457.0155 -425.8784 -174.4865 -23.0812 -23.4011 -24.2109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386204 0.000000 2.387156 2.250162 0.000000 3.599316 1.475117 2.353654 0.000000 3.607738 2.367276 1.473005 1.561460 0.000000 2.944729 1.467219 3.644589 2.591983 3.797514 0.000000 1.264311 1.407007 1.401806 2.382089 2.388065 2.508992 0.000000 3.821040 2.510799 4.423260 3.182439 4.516798 1.529940 3.436207 0.000000 5.204369 3.587867 5.584177 3.890700 5.388388 2.564516 4.718596 1.415931 0.000000 3.719330 3.136808 4.471868 3.812050 4.854408 2.555503 3.562808 1.419765 2.442991 0.000000 6.224200 4.786627 6.569905 4.949079 6.383625 3.867047 5.791642 2.460189 1.414993 2.826099 0.000000 5.042801 4.453138 5.648662 4.882210 5.934043 3.856747 4.890022 2.457694 2.821260 1.411662 2.446052 0.000000 6.159875 5.139937 6.599365 5.372722 6.623025 4.374016 5.864762 2.844107 2.449098 2.451660 1.413152 1.416095 0.000000 4.425746 2.144198 3.261976 1.104546 2.224239 2.925985 3.253145 3.606107 3.996206 4.522774 5.127971 5.543796 5.805651 0.000000 4.111759 2.140174 2.929226 1.109609 2.220749 2.919762 2.982355 2.938578 3.492715 3.372987 4.301382 4.199249 4.608099 1.796350 0.000000 4.426337 3.271074 2.147894 2.220149 1.103443 4.634992 3.254661 5.090133 5.863945 5.268284 6.682653 6.160747 6.816179 2.838344 2.411386 0.000000 4.138256 2.938499 2.146953 2.214160 1.109491 4.320450 2.996693 5.263201 6.062606 5.773279 7.162529 6.914012 7.540400 2.406547 3.078265 1.797884 0.000000 3.824936 2.108201 4.333639 2.909004 4.214708 1.107166 3.318941 2.173268 2.645363 3.463389 4.057172 4.629117 4.869293 2.813060 3.353765 5.090543 4.518992 0.000000 2.476179 2.059316 3.892576 3.451016 4.389871 1.106479 2.543107 2.176714 3.313284 2.831020 4.520400 4.175677 4.867886 3.865351 3.862300 5.296346 4.862931 1.790985 0.000000 2.685054 3.202946 1.017102 3.345422 2.210839 4.545628 2.105184 5.336932 6.550183 5.246950 7.502961 6.390560 7.435620 4.204848 3.886935 2.644047 2.635408 5.253260 4.639556 0.000000 5.661248 3.806121 5.935933 4.010092 5.564903 2.767478 5.093999 2.177382 1.097758 3.438212 2.179712 3.919014 3.442325 3.814818 3.796149 6.110584 6.066075 2.385898 3.573882 6.931601 0.000000 2.907489 3.012009 3.917663 3.873605 4.610201 2.745904 2.985087 2.177205 3.434943 1.096930 3.922972 2.181487 3.447209 4.745856 3.600910 5.057839 5.541649 3.811799 2.729842 4.551267 4.341372 0.000000 7.258222 5.680127 7.512629 5.713679 7.190812 4.743247 6.775974 3.450589 2.180068 3.922121 1.096031 3.440876 2.179304 5.731007 5.056064 7.450856 7.909232 4.739450 5.433525 8.470100 2.507960 5.018979 0.000000 5.389604 5.178657 6.040048 5.614429 6.474784 4.729981 5.369381 3.448490 3.917183 2.175520 3.439641 1.095942 2.180811 6.385835 4.905257 6.608044 7.510251 5.595460 4.919774 6.657881 5.014932 2.510319 4.347496 0.000000 7.159121 6.204206 7.557799 6.357392 7.565568 5.469902 6.886170 3.939997 3.443344 3.444658 2.180412 2.183189 1.095891 6.783418 5.515487 7.662621 8.510382 5.945172 5.942552 8.363201 4.348581 4.353119 2.512575 2.514025 0.000000 1.6519406 0.4675463 0.4372065 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4946 LenP2D= 17201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -572.013889014182 -571.985889899011 0.027999115171 -572.170562168904 -0.184672269893 -572.175888468065 -0.005326299161 -572.227631303042 -0.051742834976 -572.244877217090 -0.017245914048 -572.245328671015 -0.000451453925 -572.245370875002 -0.000042203987 -572.245374811473 -0.000003936470 -572.245377553980 -0.000002742507 -572.245377740834 -0.000000186854 -572.245377543105 0.000000197728 -572.245378152001 -0.000000608896 -572.245378159795 -0.000000007793 -572.245378160150 -0.000000000356 -572.245378160196 -0.000000000046 -572.245378160190 0.000000000006 -572.245378160 17 5.697661642769e+02 -2.881560544411e+03 9.653506494638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57918646e-01 1.57310843e+00 6.06950439e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008717053 -0.065370095 -0.022719087 0.000351571 -0.000331966 0.025104174 0.005974196 0.022885930 -0.017380689 -0.000419675 0.001235273 -0.011230470 -0.001570488 -0.004574067 0.012620961 -0.007485034 -0.006022449 -0.020160692 -0.012730185 0.057395907 0.018279974 -0.008143572 0.002704393 -0.008963120 0.000487128 0.003894769 -0.001212135 -0.004781892 -0.009854349 0.001394864 0.006889070 0.009023295 0.001130374 0.001350935 -0.008290783 0.005878137 0.008408833 -0.000115278 0.006284452 0.000905388 0.000704999 0.003684665 -0.000095922 -0.003539363 -0.001036174 -0.001509928 0.002518366 -0.004039249 0.000023767 -0.001763629 -0.001155187 0.000432330 -0.002922721 0.004021103 -0.002362763 0.006888729 0.006322860 -0.000605961 -0.008458975 0.002410429 -0.001711293 0.004559146 -0.004220316 -0.000803979 -0.000869076 -0.000932964 0.003348692 0.004017660 0.000558476 0.001026704 -0.003702631 0.002302178 0.004305027 -0.000013084 0.003057434 0.065370095 0.012632415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.258907199632 -572.258976232430 -0.000069032797 -572.258972928874 0.000003303556 -572.258976879152 -0.000003950279 -572.258976939951 -0.000000060798 -572.258976948155 -0.000000008205 -572.258976948629 -0.000000000473 -572.258976948659 -0.000000000030 -572.258976948670 -0.000000000011 -572.258976949 9 5.694171243636e+02 -2.854365985782e+03 9.519598068570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.720324 -14.019174 -14.015681 -10.011149 -9.950338 -9.944977 -9.933611 -9.913608 -9.907566 -9.906634 -9.906485 -9.905792 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0.923745 0.940555 0.961584 0.976628 0.990262 1.011890 1.023851 1.055962 1.061452 1.101716 1.137906 1.147921 1.170634 1.176239 1.246197 1.261115 1.289817 1.347649 1.413382 1.468792 1.508423 1.718753 22.301119 22.396560 22.498704 22.535148 22.556519 22.597086 22.620445 22.657766 22.679007 22.777162 31.475921 31.501618 41.577863 29.117975 22.046393 22.046245 15.959089 15.959166 15.958558 15.957551 15.955609 15.956035 15.954932 15.956441 15.955984 15.954719 2.218123 2.200091 1.910911 1.526652 1.597497 1.674211 1.609508 1.616797 1.500367 1.465755 1.537498 1.502663 1.410251 1.112818 1.067678 1.430356 1.275511 1.434587 1.431713 1.240190 1.204341 1.497006 1.197954 1.471193 1.835428 1.557160 1.092721 1.425117 1.367554 1.139058 1.278167 2.043037 2.237412 1.820539 1.412541 1.397997 2.246006 1.518205 1.179707 1.115441 1.599992 1.217287 1.248765 1.335438 1.148443 1.383076 1.385248 1.541477 1.337567 1.360866 1.228970 1.446030 1.304149 1.201694 1.419729 1.027512 1.291102 1.211897 1.421368 1.816050 1.170602 1.267141 1.430037 1.594073 1.638593 1.463884 1.947800 1.555335 2.286197 1.986215 1.862980 1.770008 2.123485 1.806794 2.063293 1.796142 1.758603 2.290642 1.784628 1.835955 1.813723 2.023735 2.001350 1.966011 1.872639 2.198049 2.275231 3.007808 2.376334 2.194567 2.217358 2.249840 2.913061 2.157134 2.113292 2.240055 2.448767 2.538400 2.445866 2.373074 2.629628 2.666990 2.945897 3.017852 2.815128 2.939303 2.870101 2.803365 2.972076 2.932787 2.745630 3.016918 2.840905 2.975659 2.613668 2.659167 2.672413 2.641442 2.669862 2.583610 2.910514 2.769059 3.049131 2.792822 3.382069 3.233933 3.373945 5.122629 57.408985 57.395063 57.411039 57.410440 57.406533 57.382505 57.398734 57.385653 57.395986 57.381633 80.072532 80.077201 105.844182 5.694171243636D+02 PT1748.900S Wed Jan 3 12:47:45 2018 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.239753 -0.153440 -0.379052 -0.361785 -0.393191 -0.574068 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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 -18.72032 -14.01917 -14.01568 -10.01115 -9.95034 -9.94498 -9.93361 -9.91361 -9.90757 -9.90663 -9.90649 -9.90579 -9.90167 -0.95167 -0.87788 -0.81949 -0.77433 -0.70098 -0.68033 -0.67333 -0.63103 -0.58232 -0.54637 -0.54315 -0.50990 -0.46638 -0.46131 -0.44982 -0.42995 -0.41145 -0.40908 -0.39149 -0.37632 -0.37272 -0.35644 -0.35219 -0.34247 -0.34038 -0.33467 -0.31683 -0.30426 -0.29652 -0.22657 -0.22418 -0.21056 -0.20341 -0.19037 -0.04101 -0.03753 0.01552 0.05283 0.07552 0.08781 0.09268 0.09740 0.10651 0.12401 0.13162 0.13563 0.13876 0.14099 0.14138 0.15141 0.16104 0.16966 0.18522 0.19361 0.20248 0.21600 0.22601 0.23621 0.24603 0.24990 0.25982 0.27496 0.28409 0.28997 0.30323 0.30964 0.32111 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13250 0.85922 0.97022 0.85358 1.20184 1.04629 1.13819 0.43459 0.26081 0.39441 1.15917 0.83115 0.81993 0.67869 1.03972 0.96134 1.08515 0.23833 0.08620 0.26087 1.15912 0.83126 0.81928 0.71114 1.05679 0.95426 1.10790 0.29856 0.10918 0.35573 1.17432 0.81430 0.73505 0.62574 0.89457 0.86880 0.87249 0.10739 0.11492 0.14067 1.17432 0.81431 0.73340 0.62966 0.90606 0.77220 0.95273 0.13453 0.05734 0.20020 1.17426 0.81420 0.72711 0.71942 0.80363 0.98243 0.87228 0.04934 0.27339 0.13784 1.17450 0.81439 0.79236 0.11651 0.82351 0.86411 0.80723 0.14941 0.07557 0.14107 1.17442 0.81402 0.75798 0.38185 0.87309 0.87729 0.82662 -0.07903 -0.13531 0.02952 1.17440 0.81407 0.75237 0.54894 0.88737 0.88440 0.83784 0.10355 0.19746 0.22903 1.17439 0.81404 0.75257 0.56419 0.89807 0.88858 0.82482 0.12637 0.18208 0.13522 1.17442 0.81416 0.75586 0.51881 0.89107 0.88599 0.82552 0.11266 0.12598 0.11677 1.17442 0.81414 0.75566 0.52532 0.88208 0.88631 0.83414 0.02434 0.13543 0.19871 1.17442 0.81418 0.75552 0.53286 0.89883 0.87015 0.83225 0.15207 0.04144 0.16874 0.51498 0.26026 0.51297 0.24730 0.51479 0.25667 0.51495 0.25916 0.51470 0.26376 0.50428 0.23530 0.49154 0.18887 0.51627 0.25510 0.51279 0.22348 0.51619 0.25891 0.51596 0.25659 0.51594 0.25579 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.291656 -0.160564 -0.403211 -0.348238 -0.374742 -0.553909 0.241326 0.479548 -0.429424 -0.360335 -0.221234 -0.230538 -0.240464 0.224760 0.239724 0.228535 0.225889 0.221544 0.260423 0.319589 0.228627 0.263730 0.224901 0.227446 0.228275 0.00000 -2.16313343e-01 1.62549067e+00 7.73182787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5498 4.1316 1.9652 4.6081 -65.5958 -79.1863 -75.7805 -6.2085 -4.4932 -6.1775 7.9251 -5.6655 -2.2596 -6.2085 -4.4932 -6.1775 -19.4723 10.2036 13.2304 17.7914 14.8901 42.9287 2.3986 -1.2251 12.4331 0.5105 -2291.6497 -621.7916 -398.5224 -26.3492 -35.6362 -109.8042 -33.4475 -23.2153 -1.2821 -521.3945 -490.8588 -161.8367 -39.8087 -29.6744 -38.5195 0 -572.2589769 7.525E-9 3.519E-5 5.8920908,-4.2121403,-1.6799505,-4.6158351,-3.3405558,-4.5927863 C01 [X(C10H12N2O1)] -0.2163133 1.6254907 0.7731828 @ 0.000014655 -0.000080347 -0.000022675 0.000014828 -0.000121264 0.000141186 -0.000008198 0.000006943 0.000059699 0.000022964 -0.000003748 -0.000022439 -0.000044120 0.000018817 0.000014103 -0.000008232 0.000024923 -0.000031521 0.000056627 0.000136049 -0.000113568 -0.000021281 -0.000007007 -0.000006371 -0.000007780 0.000028466 -0.000005998 -0.000022155 -0.000005045 -0.000021120 0.000009955 0.000013437 0.000000198 0.000011052 -0.000013348 0.000012853 0.000008174 -0.000001399 0.000012088 -0.000003733 0.000000456 -0.000000515 -0.000012612 -0.000001631 -0.000011946 0.000010530 -0.000017243 -0.000004666 -0.000003041 -0.000009099 0.000010990 0.000002593 0.000008595 -0.000013038 -0.000007712 0.000026224 0.000007946 -0.000025121 -0.000019877 -0.000018513 -0.000003084 0.000011816 0.000004174 -0.000001184 0.000000680 -0.000001390 0.000004706 0.000010825 0.000008807 0.000005439 -0.000007657 -0.000002822 0.000006730 0.000000434 0.000004536 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231403 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3703.inp" -scrdir="/scratch/" chk=000231403-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 000231403 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000142 0.000040 0.058630 0.024343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.7301041140 154 360 154 47 47 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 25 25 25 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386204 0.000000 2.387156 2.250162 0.000000 3.599317 1.475118 2.353654 0.000000 3.607737 2.367277 1.473004 1.561461 0.000000 2.944728 1.467219 3.644589 2.591983 3.797513 0.000000 1.264311 1.407007 1.401806 2.382089 2.388065 2.508992 0.000000 3.821041 2.510799 4.423260 3.182439 4.516797 1.529939 3.436207 0.000000 5.204369 3.587868 5.584176 3.890700 5.388388 2.564516 4.718596 1.415931 0.000000 3.719331 3.136808 4.471868 3.812050 4.854407 2.555503 3.562809 1.419766 2.442990 0.000000 6.224200 4.786628 6.569905 4.949079 6.383625 3.867047 5.791642 2.460189 1.414993 2.826098 0.000000 5.042801 4.453138 5.648662 4.882210 5.934043 3.856746 4.890022 2.457694 2.821260 1.411662 2.446051 0.000000 6.159876 5.139937 6.599364 5.372722 6.623024 4.374016 5.864762 2.844107 2.449098 2.451659 1.413151 1.416095 0.000000 4.425747 2.144198 3.261975 1.104546 2.224240 2.925985 3.253145 3.606107 3.996206 4.522774 5.127971 5.543796 5.805651 0.000000 4.111760 2.140175 2.929226 1.109609 2.220749 2.919762 2.982356 2.938577 3.492715 3.372987 4.301382 4.199249 4.608099 1.796350 0.000000 4.426337 3.271075 2.147894 2.220149 1.103443 4.634992 3.254661 5.090133 5.863945 5.268284 6.682653 6.160747 6.816178 2.838345 2.411386 0.000000 4.138255 2.938499 2.146952 2.214160 1.109491 4.320449 2.996692 5.263200 6.062606 5.773279 7.162529 6.914012 7.540400 2.406547 3.078266 1.797884 0.000000 3.824936 2.108201 4.333639 2.909005 4.214708 1.107166 3.318941 2.173268 2.645362 3.463389 4.057172 4.629117 4.869292 2.813061 3.353766 5.090544 4.518993 0.000000 2.476179 2.059316 3.892576 3.451016 4.389871 1.106479 2.543107 2.176714 3.313284 2.831020 4.520400 4.175677 4.867885 3.865351 3.862300 5.296346 4.862930 1.790985 0.000000 2.685053 3.202945 1.017102 3.345422 2.210838 4.545627 2.105184 5.336932 6.550182 5.246950 7.502960 6.390560 7.435620 4.204848 3.886935 2.644047 2.635407 5.253261 4.639556 0.000000 5.661248 3.806122 5.935933 4.010092 5.564903 2.767479 5.093999 2.177382 1.097758 3.438212 2.179713 3.919014 3.442325 3.814817 3.796149 6.110584 6.066075 2.385898 3.573882 6.931601 0.000000 2.907490 3.012009 3.917663 3.873605 4.610201 2.745903 2.985087 2.177205 3.434943 1.096930 3.922971 2.181487 3.447208 4.745856 3.600910 5.057839 5.541649 3.811798 2.729842 4.551267 4.341372 0.000000 7.258222 5.680127 7.512628 5.713678 7.190812 4.743247 6.775974 3.450589 2.180067 3.922121 1.096031 3.440876 2.179304 5.731006 5.056063 7.450856 7.909232 4.739450 5.433525 8.470099 2.507960 5.018978 0.000000 5.389604 5.178657 6.040048 5.614429 6.474783 4.729980 5.369381 3.448490 3.917182 2.175519 3.439640 1.095942 2.180811 6.385835 4.905257 6.608043 7.510250 5.595460 4.919774 6.657880 5.014932 2.510319 4.347496 0.000000 7.159122 6.204207 7.557799 6.357392 7.565568 5.469902 6.886170 3.939997 3.443345 3.444658 2.180412 2.183190 1.095892 6.783418 5.515487 7.662621 8.510382 5.945172 5.942552 8.363201 4.348582 4.353119 2.512576 2.514025 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,4,6,8,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s2s3;s6;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6519408 0.4675463 0.4372065 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= 5253 NPrTT= 26874 LenC2= 4946 LenP2D= 17201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -572.031783179524 -571.965256819370 0.066526360154 -572.182609271224 -0.217352451854 -572.204850775304 -0.022241504080 -572.250592784796 -0.045742009492 -572.258500531477 -0.007907746681 -572.258917008650 -0.000416477173 -572.258942472401 -0.000025463751 -572.258944706046 -0.000002233645 -572.258921580066 0.000023125979 -572.258921514928 0.000000065138 -572.258921737972 -0.000000223044 -572.258921907318 -0.000000169346 -572.258921914610 -0.000000007292 -572.258921914866 -0.000000000256 -572.258921914879 -0.000000000013 -572.258921914895 -0.000000000015 -572.258921915 17 5.694174393522e+02 -2.854366396413e+03 9.519599310323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.03D+02 6.98D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 6.01D+01 1.99D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.54D-01 5.30D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.18D-04 1.15D-03. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.55D-08 1.19D-05. 4 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.43D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 5.41D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.364 -9.255 112.661 -5.760 -9.330 92.178 226.748 -30.720 228.609 -19.170 -26.330 168.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024S Wed Jan 3 12:53:02 2018 -18.72032 -14.01917 -14.01568 -10.01115 -9.95033 -9.94497 -9.93361 -9.91361 -9.90756 -9.90663 -9.90647 -9.90578 -9.90167 -0.95167 -0.87788 -0.81949 -0.77431 -0.70098 -0.68033 -0.67333 -0.63103 -0.58232 -0.54637 -0.54315 -0.50990 -0.46638 -0.46130 -0.44981 -0.42995 -0.41145 -0.40908 -0.39149 -0.37632 -0.37273 -0.35644 -0.35219 -0.34247 -0.34038 -0.33467 -0.31683 -0.30426 -0.29652 -0.22657 -0.22418 -0.21056 -0.20340 -0.19037 -0.04102 -0.03754 0.01552 0.05283 0.07551 0.08780 0.09268 0.09742 0.10651 0.12401 0.13162 0.13563 0.13876 0.14099 0.14138 0.15142 0.16103 0.16966 0.18523 0.19358 0.20247 0.21600 0.22600 0.23620 0.24602 0.24990 0.25981 0.27497 0.28409 0.29000 0.30322 0.30962 0.32110 0.33318 0.33988 0.34745 0.35339 0.36420 0.36949 0.37618 0.38239 0.39167 0.39444 0.40704 0.40925 0.42133 0.43496 0.44072 0.48021 0.48327 0.49706 0.50010 0.50311 0.53367 0.56029 0.58589 0.61056 0.61742 0.63715 0.64747 0.66423 0.68842 0.70828 0.74215 0.76348 0.77905 0.79475 0.81724 0.83791 0.89156 0.89460 0.91155 0.92376 0.94056 0.96160 0.97663 0.99025 1.01189 1.02387 1.05594 1.06145 1.10174 1.13791 1.14791 1.17063 1.17623 1.24621 1.26111 1.28982 1.34765 1.41338 1.46879 1.50842 1.71875 22.30112 22.39656 22.49871 22.53515 22.55652 22.59709 22.62045 22.65777 22.67901 22.77717 31.47592 31.50162 41.57786 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.291660 -0.160435 -0.403081 -0.348392 -0.374786 -0.553782 0.241177 0.479607 -0.429582 -0.360355 -0.221202 -0.230484 -0.240470 0.224785 0.239767 0.228529 0.225892 0.221524 0.260374 0.319583 0.228650 0.263744 0.224887 0.227429 0.228282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.291660 -0.160435 -0.083499 0.116161 0.079634 -0.071885 0.241177 0.479607 -0.200932 -0.096611 0.003685 -0.003055 -0.012188 0.00000 -7.45528701e-02 -1.62977028e+00 -7.90508744e-01 1.42363981e+02 -9.25467234e+00 1.12661433e+02 -5.75954335e+00 -9.33004457e+00 9.21782282e+01 -16.9154 -9.9376 -0.0006 -0.0006 -0.0005 8.9976 22.0733 46.8530 55.7856 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 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 21.9413 46.4601 55.7530 143.9366 183.5654 199.2665 213.7694 294.2646 352.9062 405.1045 454.1887 460.5679 490.5649 583.4764 615.9483 648.1575 687.4755 702.3027 711.4956 742.9771 788.6346 807.8869 860.9439 885.3960 915.9999 937.8540 962.0470 982.2470 989.3440 1000.0578 1025.7192 1051.8060 1079.5336 1104.8948 1112.3917 1171.9669 1175.1167 1187.6514 1196.4024 1201.7084 1229.2460 1263.7575 1288.3066 1305.1372 1330.3105 1353.6750 1383.1508 1388.4601 1413.7163 1442.1726 1456.7517 1483.1692 1497.7742 1501.7431 1594.5829 1613.0534 1669.3078 2960.0322 2962.0967 2987.6205 3039.5792 3048.1298 3057.2436 3111.8687 3122.3473 3133.2070 3144.8262 3161.9269 3620.2276 4.3209 4.6038 4.3906 2.6044 3.2737 4.1195 5.2684 4.7620 1.9815 2.8318 1.9697 1.5579 4.5657 4.6821 6.2574 3.9967 4.7846 5.2292 2.2220 2.1690 2.9323 3.3861 1.2441 1.6065 1.5410 1.9763 2.1477 1.3848 5.8225 1.3316 2.2515 2.1245 1.8977 1.6585 2.2759 1.0606 1.4033 1.1170 1.3854 1.9818 2.0198 3.1491 1.4824 1.3846 1.3050 1.3346 5.2710 1.7141 2.3411 2.0957 1.1294 2.1550 1.1203 1.0897 6.0414 6.0085 8.0791 1.0706 1.0632 1.0605 1.0957 1.1014 1.0999 1.0874 1.0864 1.0914 1.0961 1.1015 1.0794 0.0012 0.0059 0.0080 0.0318 0.0650 0.0964 0.1418 0.2430 0.1454 0.2738 0.2394 0.1947 0.6474 0.9392 1.3987 0.9893 1.3323 1.5196 0.6627 0.7054 1.0745 1.3021 0.5433 0.7420 0.7618 1.0242 1.1712 0.7872 3.3578 0.7846 1.3956 1.3848 1.3030 1.1929 1.6593 0.8583 1.1417 0.9283 1.1683 1.6862 1.7982 2.9632 1.4496 1.3895 1.3608 1.4408 5.9413 1.9470 2.7567 2.5681 1.4121 2.7931 1.4807 1.4479 9.0507 9.2111 13.2644 5.5266 5.4963 5.5774 5.9642 6.0294 6.0569 6.2040 6.2400 6.3124 6.3869 6.4883 8.3350 0.8828 4.3295 2.5042 2.1293 4.5859 6.4784 7.0748 11.4710 5.6578 0.1004 57.9035 84.1109 14.7100 9.2914 0.6503 28.6883 9.6437 22.0599 65.1000 23.8301 5.7422 10.1028 0.0779 4.7199 2.2350 5.9649 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