Gaussian 09 GINC-KIMIK2022 CBGUSER 000219142 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8942.inp" -scrdir="/scratch/" chk=000219142.chk nprocshared=4 mem=7GB #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 000219142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 9 9 9 10 10 10 7 8 5 21 22 4 5 7 9 11 12 6 8 13 14 10 15 16 17 18 19 20 1.36 1.3648 1.4058 1.0081 1.0093 1.5011 1.4222 1.4018 1.529 1.1108 1.1094 1.4093 1.4049 1.084 1.0974 1.4938 1.097 1.0944 1.0973 1.1031 1.0988 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 21 4 4 5 3 3 3 9 9 11 2 2 3 5 5 8 1 1 3 1 1 6 4 4 4 15 15 16 8 8 8 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 21 22 22 5 7 7 9 11 12 11 12 12 3 6 6 8 13 13 3 14 14 6 10 10 15 16 17 16 17 17 18 19 20 19 20 20 118.0261 117.4166 117.5818 113.5346 122.5862 120.1055 117.2985 111.695 110.0715 110.477 109.4623 110.1375 104.7706 121.363 119.3445 119.2126 119.1252 120.8625 120.0 124.0939 115.2175 120.6883 122.2277 116.9113 120.8608 111.6784 111.5214 111.1088 108.0075 106.581 107.7143 111.7407 111.2115 111.3627 107.154 107.2332 107.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 21 21 22 22 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 11 11 11 12 12 12 2 2 3 3 5 5 13 13 1 1 1 6 6 6 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 8 8 5 5 5 5 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 3 14 6 10 3 6 3 6 9 11 12 9 11 12 2 6 2 6 1 14 1 14 15 16 17 15 16 17 15 16 17 8 13 8 13 1 10 1 10 18 19 20 18 19 20 -0.3233 179.8594 0.1884 -179.97 161.2107 -22.0646 20.0897 -163.1856 80.0305 -158.157 -42.9312 -98.8061 23.0064 138.2322 -3.5835 179.6875 175.2838 -1.4451 179.8551 -0.337 0.9583 -179.2339 -57.1351 -178.0897 61.7227 -179.298 59.7474 -60.4403 66.0196 -54.9349 -175.1226 -175.4433 3.2806 1.3525 -179.9236 -0.7221 179.4425 -179.4572 0.7074 -0.1712 119.5228 -120.0691 179.6727 -60.6333 59.7748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3445 LenP2D= 12309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00532 0.00701 0.00848 0.01324 0.01452 0.01584 0.01884 0.01986 0.02010 0.02043 0.02157 0.03105 0.04187 0.05450 0.05559 0.05601 0.07261 0.07454 0.09463 0.13090 0.15618 0.15959 0.15994 0.16000 0.16000 0.16011 0.16022 0.16085 0.16105 0.16590 0.22226 0.22978 0.24003 0.24499 0.24999 0.25059 0.26891 0.29637 0.32419 0.32527 0.32671 0.33190 0.33368 0.33841 0.33919 0.33988 0.34007 0.34166 0.34563 0.35880 0.41488 0.41716 0.44047 0.44819 0.45537 0.46494 0.48280 0.50692 0.52763 RFO step: Lambda=-9.66451645D-08. 1 2 0.00104002 0.00000083 0.00002537 0.00002536 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.58370 2.59363 2.63166 1.92002 1.91819 2.87125 2.71025 2.66565 2.93806 2.09055 2.09945 2.68751 2.67068 2.07308 2.07598 2.86640 2.08917 2.08935 2.08668 2.08061 2.09064 2.09060 2.03896 2.10172 2.11592 2.06448 2.13192 2.11322 2.03790 1.97778 1.90004 1.92993 1.89556 1.91207 1.84322 2.11570 2.10512 2.06235 2.10014 2.09604 2.08701 2.19582 2.01143 2.07594 2.13114 2.03744 2.11460 1.95256 1.93734 1.92439 1.88792 1.87122 1.88791 1.90483 1.94493 1.94530 1.89703 1.89711 1.87341 0.00594 -3.13540 0.00462 -3.13873 3.10915 -0.02698 0.01798 -3.11815 1.33422 -2.83777 -0.82027 -1.78860 0.32259 2.34009 0.03104 -3.11589 -3.12856 0.00770 3.11167 -0.03018 -0.01213 3.12921 -1.00307 -3.11377 1.07763 -3.11679 1.05570 -1.03609 1.16120 -0.94950 -3.04129 3.13795 -0.00372 0.00165 -3.14001 -0.00828 3.13514 3.13338 -0.00638 -0.00417 2.09102 -2.09969 3.13569 -1.05231 1.04016 -0.00003 -0.00002 -0.00006 -0.00002 -0.00005 0.00005 0.00010 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00018 0.00010 0.00011 0.00005 -0.00007 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00009 0.00003 -0.00001 -0.00004 0.00005 0.00004 0.00005 0.00002 0.00003 0.00003 0.00004 -0.00017 -0.00016 -0.00021 0.00003 0.00002 -0.00005 -0.00002 0.00000 -0.00008 0.00015 -0.00001 -0.00003 -0.00003 -0.00005 0.00007 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00010 -0.00006 -0.00006 0.00010 0.00007 -0.00004 -0.00003 -0.00004 0.00006 0.00004 0.00005 -0.00008 -0.00006 -0.00003 0.00025 -0.00008 -0.00022 -0.00026 -0.00162 -0.00157 0.00068 0.00073 0.00058 0.00075 0.00067 0.00067 0.00085 0.00077 0.00001 -0.00004 -0.00008 -0.00013 -0.00016 0.00018 -0.00007 0.00027 -0.00006 -0.00003 -0.00009 -0.00015 -0.00013 -0.00019 -0.00019 -0.00017 -0.00023 0.00010 0.00005 0.00015 0.00010 0.00003 0.00007 0.00008 0.00012 0.00004 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00005 -0.00004 -0.00018 -0.00010 -0.00016 0.00016 0.00022 0.00002 0.00005 -0.00009 0.00002 0.00001 0.00003 0.00003 0.00003 0.00006 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00014 0.00003 0.00012 0.00008 -0.00006 -0.00002 -0.00010 -0.00016 -0.00003 0.00010 0.00008 0.00012 0.00017 -0.00010 -0.00006 0.00000 -0.00001 0.00001 0.00005 0.00006 -0.00011 0.00006 -0.00001 -0.00005 -0.00013 0.00004 0.00010 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00007 0.00011 0.00011 -0.00007 -0.00083 0.00010 0.00069 0.00007 -0.00133 -0.00151 -0.00155 -0.00174 0.00091 0.00087 0.00090 0.00075 0.00070 0.00074 -0.00003 0.00015 0.00012 0.00031 0.00048 -0.00047 0.00033 -0.00063 -0.00039 -0.00032 -0.00040 -0.00021 -0.00014 -0.00022 -0.00045 -0.00038 -0.00046 -0.00023 -0.00017 -0.00041 -0.00035 -0.00010 0.00055 -0.00016 0.00048 0.00061 0.00071 0.00054 0.00000 0.00009 -0.00007 -0.00005 -0.00007 -0.00001 0.00000 -0.00006 0.00021 0.00015 0.00008 0.00000 -0.00010 0.00003 0.00000 0.00011 0.00006 0.00003 0.00002 0.00008 0.00007 0.00001 0.00001 0.00004 0.00005 0.00001 -0.00017 0.00002 0.00006 0.00010 -0.00004 -0.00007 -0.00012 -0.00015 -0.00012 0.00025 0.00006 0.00009 0.00014 -0.00015 0.00001 -0.00003 0.00000 0.00003 0.00005 0.00006 -0.00011 0.00002 0.00009 -0.00012 -0.00019 0.00014 0.00017 -0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00009 -0.00058 0.00002 0.00047 -0.00019 -0.00295 -0.00308 -0.00087 -0.00101 0.00148 0.00162 0.00157 0.00142 0.00155 0.00151 -0.00002 0.00011 0.00004 0.00017 0.00033 -0.00030 0.00026 -0.00036 -0.00045 -0.00036 -0.00050 -0.00036 -0.00027 -0.00041 -0.00064 -0.00055 -0.00069 -0.00013 -0.00011 -0.00027 -0.00024 -0.00006 0.00062 -0.00009 0.00060 0.00065 0.00072 0.00059 0.00000 0.00007 -0.00006 2.58365 2.59355 2.63165 1.92002 1.91814 2.87146 2.71039 2.66573 2.93806 2.09046 2.09948 2.68751 2.67079 2.07314 2.07601 2.86642 2.08925 2.08942 2.08669 2.08062 2.09068 2.09065 2.03897 2.10156 2.11593 2.06454 2.13203 2.11319 2.03783 1.97766 1.89989 1.92981 1.89581 1.91213 1.84331 2.11584 2.10497 2.06236 2.10011 2.09603 2.08704 2.19587 2.01149 2.07583 2.13116 2.03754 2.11448 1.95236 1.93748 1.92456 1.88788 1.87120 1.88787 1.90485 1.94494 1.94528 1.89706 1.89716 1.87331 0.00536 -3.13539 0.00508 -3.13892 3.10621 -0.03006 0.01711 -3.11916 1.33571 -2.83615 -0.81870 -1.78718 0.32415 2.34160 0.03102 -3.11577 -3.12851 0.00788 3.11199 -0.03048 -0.01187 3.12885 -1.00352 -3.11413 1.07713 -3.11715 1.05543 -1.03650 1.16056 -0.95005 -3.04197 3.13781 -0.00383 0.00139 -3.14025 -0.00835 3.13576 3.13329 -0.00578 -0.00351 2.09174 -2.09910 3.13569 -1.05224 1.04010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.005898 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.340549e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 9 9 9 10 10 10 7 8 5 21 22 4 5 7 9 11 12 6 8 13 14 10 15 16 17 18 19 20 1.3672 1.3725 1.3926 1.016 1.0151 1.5194 1.4342 1.4106 1.5548 1.1063 1.111 1.4222 1.4133 1.097 1.0986 1.5168 1.1055 1.1056 1.1042 1.101 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 21 4 4 5 3 3 3 9 9 11 2 2 3 5 5 8 1 1 3 1 1 6 4 4 4 15 15 16 8 8 8 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 21 22 22 5 7 7 9 11 12 11 12 12 3 6 6 8 13 13 3 14 14 6 10 10 15 16 17 16 17 17 18 19 20 19 20 20 116.8237 120.4198 121.233 118.2862 122.1502 121.0787 116.7629 113.3184 108.8645 110.5769 108.6079 109.5534 105.6089 121.2209 120.6147 118.1637 120.3292 120.094 119.5768 125.8112 115.2463 118.9425 122.1054 116.737 121.1576 111.8732 111.0014 110.2595 108.1699 107.2131 108.1694 109.1385 111.4364 111.4577 108.6916 108.6962 107.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 21 21 22 22 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 11 11 11 12 12 12 2 2 3 3 5 5 13 13 1 1 1 6 6 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 7 7 8 8 5 5 5 5 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 3 14 6 10 3 6 3 6 9 11 12 9 11 12 2 6 2 6 1 14 1 14 15 16 17 15 16 17 15 16 17 8 13 8 13 1 10 1 10 18 19 20 18 19 0.3404 -179.6455 0.2644 -179.8361 178.1414 -1.5456 1.0299 -178.6571 76.4454 -162.5921 -46.998 -102.4792 18.4833 134.0774 1.7784 -178.5271 -179.2531 0.4414 178.2853 -1.7293 -0.695 179.2904 -57.4717 -178.4058 61.7436 -178.5789 60.487 -59.3636 66.5317 -54.4024 -174.253 179.7911 -0.213 0.0947 -179.9094 -0.4746 179.6303 179.5295 -0.3656 -0.2387 119.8068 -120.3034 179.6618 -60.2927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223404 0.000000 2.439636 2.465740 0.000000 3.793337 2.964011 1.501141 0.000000 2.819810 1.405751 1.422206 2.564314 0.000000 2.425249 2.429826 2.442389 3.839541 1.409312 0.000000 1.359994 3.714100 1.401773 2.515822 2.411697 2.753135 0.000000 1.364847 3.707528 2.787421 4.287137 2.426400 1.404938 2.335966 0.000000 4.616659 3.401531 2.507658 1.529033 3.299550 4.550094 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15974 0.83035 0.88656 0.73632 1.00782 1.07163 0.85502 0.02773 0.17999 0.28372 1.15914 0.83123 0.82323 0.77787 0.98298 0.95629 1.19542 0.18731 0.17606 0.54951 1.17429 0.81397 0.74893 0.36332 0.90636 0.90185 0.81592 -0.16723 -0.18738 0.20853 1.17423 0.81422 0.71983 0.68940 0.87378 0.92644 0.88649 0.10719 0.23258 0.12589 1.17442 0.81394 0.76740 0.33801 0.91666 0.86931 0.77892 -0.06774 -0.02225 0.17178 1.17425 0.81405 0.74192 0.53054 0.90551 0.93047 0.82770 0.06269 0.19918 0.27041 1.17440 0.81402 0.76284 0.53295 0.87588 0.95164 0.76602 0.22960 0.21808 0.23866 1.17443 0.81407 0.77077 0.33699 0.92154 0.87827 0.75633 -0.08082 0.04797 0.20313 1.17422 0.81436 0.72667 0.67248 0.91111 0.93215 0.87704 0.19928 0.24260 0.13849 1.17417 0.81428 0.72638 0.70973 0.87906 0.94621 0.92227 0.14988 0.26559 0.20555 0.51161 0.26333 0.51529 0.29718 0.51934 0.24664 0.51830 0.23482 0.51349 0.25570 0.51584 0.26505 0.51288 0.25424 0.50646 0.23857 0.51083 0.26414 0.51113 0.26551 0.50400 0.20165 0.50364 0.19835 -2.3348 3.4160 0.5900 4.1795 -55.5336 -55.3840 -63.7424 3.5285 -3.0977 1.5723 2.6864 2.8360 -5.5224 3.5285 -3.0977 1.5723 7.5083 26.9750 5.9785 -11.1896 10.9124 4.2387 3.9939 -2.5919 6.9507 -2.6055 -1505.8694 -441.3340 -149.2559 -13.2297 -20.7699 -2.9642 20.9337 -10.8812 18.0144 -344.0651 -286.2555 -119.2822 12.5059 -14.0370 2.1091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254059 0.000000 2.473069 2.463097 0.000000 3.844051 2.966367 1.519401 0.000000 2.861612 1.392614 1.434200 2.585481 0.000000 2.437793 2.445231 2.450492 3.865599 1.422168 0.000000 1.367236 3.714207 1.410602 2.551696 2.422543 2.740668 0.000000 1.372488 3.733968 2.813104 4.330824 2.459621 1.413263 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0.7084533 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3444 LenP2D= 12277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.773731711174 -420.846022188829 -0.072290477656 -420.980333156353 -0.134310967524 -420.981633589744 -0.001300433391 -420.988416703760 -0.006783114016 -420.989242002220 -0.000825298460 -420.989269775491 -0.000027773272 -420.989273326107 -0.000003550615 -420.989325090044 -0.000051763938 -420.989325108485 -0.000000018441 -420.989325240385 -0.000000131899 -420.989325290979 -0.000000050595 -420.989325296299 -0.000000005319 -420.989325296634 -0.000000000336 -420.989325296671 -0.000000000036 -420.989325296673 -0.000000000002 -420.989325297 16 4.191472986888e+02 -2.002649385740e+03 6.504887658786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101984. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18570603e-01 1.34396335e+00 2.32140614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004974734 -0.009002543 -0.001056987 0.001431603 -0.008362036 0.006936141 -0.001053370 -0.004065910 0.003783889 -0.004124606 -0.001811271 0.008812600 -0.005782226 0.010759293 -0.004920057 -0.000427304 -0.006163363 -0.000079644 0.006292246 0.000382245 0.000810721 -0.002316382 -0.004462155 0.002401134 -0.004915798 0.000310131 -0.007004607 0.013179998 -0.004118182 -0.001312123 0.001814852 0.001748117 -0.001959070 -0.001552118 0.001190581 0.000275402 0.003132973 0.007449682 -0.001608692 -0.001708191 0.000557386 0.000837929 0.000728203 0.004876506 -0.002216267 -0.007511879 -0.000722136 0.000938761 0.002110741 -0.004254567 -0.001578905 -0.004154374 -0.000622758 0.000621106 0.001632171 0.003575486 -0.003944033 0.002482814 0.004613159 0.002558678 0.006647691 0.009809515 -0.002844228 -0.010881777 -0.001687177 0.000548252 0.013179998 0.004698107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.993704185262 -420.993712926021 -0.000008740759 -420.993712724405 0.000000201617 -420.993713032279 -0.000000307874 -420.993713049411 -0.000000017133 -420.993713051401 -0.000000001990 -420.993713051660 -0.000000000259 -420.993713051679 -0.000000000019 -420.993713051679 0.000000000000 -420.993713052 9 4.188153569938e+02 -1.994134193444e+03 6.464606954856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100838. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -14.015528 -13.969305 -9.955725 -9.928725 -9.915553 -9.906574 -9.904389 -9.894754 -9.889988 -9.876792 -0.854721 -0.832224 -0.725957 -0.694712 -0.672657 -0.619867 -0.565467 -0.561085 -0.527884 -0.486915 -0.458475 -0.417840 -0.408419 -0.389875 -0.378572 -0.369271 -0.364111 -0.348588 -0.325124 -0.322666 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1.479487 1.476636 1.515009 1.491034 1.467542 1.376011 1.412251 1.297197 1.344339 1.039127 1.166468 1.045367 1.263183 1.145044 1.252729 1.183842 1.196758 1.125731 1.412803 1.356679 1.225714 1.580623 1.877129 1.447641 1.765461 1.260343 1.212291 1.545462 1.177322 1.100638 1.189343 1.124519 1.221344 1.170749 1.070544 1.127424 1.127197 1.029890 1.406567 1.234213 1.125876 1.314164 1.120629 1.416943 1.398350 1.305615 1.249389 1.194219 1.283775 1.718820 1.333226 1.388813 1.372428 1.710191 2.174740 1.842544 2.170049 2.214423 2.363216 1.744350 2.318697 1.912924 2.394857 2.049689 2.023593 1.766754 2.099784 1.971925 1.800353 2.334388 3.230906 3.006805 2.086749 2.434026 1.868083 2.410704 2.295845 2.767361 2.778886 3.071275 3.132253 2.973080 2.974938 2.899873 2.901628 2.889588 2.591296 2.582491 2.569143 2.713306 2.610420 2.637147 2.728559 2.733399 2.784869 2.905285 2.611001 2.778537 3.467936 3.848238 57.410878 57.414211 57.405533 57.405825 57.389115 57.386231 57.392477 57.385302 80.071337 80.069392 4.188153569938D+02 PT601.300S 2017-11-28T09:05:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.038880 -0.639021 0.421442 -0.550060 0.259546 -0.456728 -0.564084 0.177310 -0.688398 -0.793127 0.225060 0.187531 0.234016 0.246882 0.230818 0.219108 0.232872 0.254973 0.225028 0.223357 0.294349 0.298008 0.00000 -9.90657 -9.90439 -9.89475 -9.88999 -9.87679 -0.85472 -0.83222 -0.72596 -0.69471 -0.67266 -0.61987 -0.56547 -0.56108 -0.52788 -0.48691 -0.45848 -0.41784 -0.40842 -0.38987 -0.37857 -0.36927 -0.36411 -0.34859 -0.32512 -0.32267 -0.32017 -0.30410 -0.29509 -0.28391 -0.21061 -0.18474 -0.18288 -0.03117 -0.02268 0.04430 0.08414 0.09600 0.10774 0.11144 0.11728 0.13427 0.14281 0.15554 0.16209 0.16672 0.17170 0.17655 0.18399 0.19746 0.20565 0.21670 0.23546 0.24040 0.25227 0.26176 0.27257 0.27321 0.28710 0.29638 0.31485 0.32943 0.34427 0.35776 0.35864 0.37742 0.38590 0.39096 0.40450 0.41276 0.42573 0.43902 0.44240 0.45109 0.46042 0.51078 0.51828 0.52544 0.55951 0.58397 0.60253 0.63843 0.67568 0.68031 0.69921 0.73835 0.77703 0.82945 0.85984 0.90024 0.92737 0.94971 0.97439 0.98362 0.99588 1.03314 1.07418 1.07580 1.08450 1.10203 1.11621 1.12051 1.14698 1.18717 1.26152 1.28534 1.29778 1.37261 1.43996 1.48562 22.33965 22.53973 22.57857 22.60973 22.64219 22.65411 22.69740 22.75632 31.48985 31.56149 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 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 -14.01553 -13.96930 -9.95572 -9.92873 -9.91555 -9.90657 -9.90439 -9.89475 -9.88999 -9.87679 -0.85472 -0.83222 -0.72596 -0.69471 -0.67266 -0.61987 -0.56547 -0.56108 -0.52788 -0.48691 -0.45848 -0.41784 -0.40842 -0.38987 -0.37857 -0.36927 -0.36411 -0.34859 -0.32512 -0.32267 -0.32017 -0.30410 -0.29509 -0.28391 -0.21061 -0.18474 -0.18288 -0.03117 -0.02268 0.04430 0.08414 0.09600 0.10774 0.11144 0.11728 0.13427 0.14281 0.15554 0.16209 0.16672 0.17170 0.17655 0.18399 0.19746 0.20565 0.21670 0.23546 0.24040 0.25227 0.26176 0.27257 0.27321 0.28710 0.29638 0.31485 0.32943 0.34427 0.35776 0.35864 0.37742 0.38590 0.39096 0.40450 0.41276 0.42573 0.43902 0.44240 0.45109 0.46042 0.51078 0.51828 0.52544 0.55951 0.58397 0.60253 0.63843 0.67568 0.68031 0.69921 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15978 0.83031 0.88849 0.74868 0.99854 1.06369 0.85893 0.03423 0.18120 0.28591 1.15902 0.83140 0.81080 0.75911 0.98054 0.96396 1.21237 0.21379 0.20027 0.55326 1.17431 0.81400 0.74694 0.38712 0.89704 0.89528 0.81652 -0.16661 -0.17896 0.21425 1.17426 0.81424 0.71894 0.69654 0.86424 0.92939 0.87856 0.11042 0.24047 0.12675 1.17444 0.81398 0.76753 0.33024 0.91386 0.86732 0.77420 -0.09869 -0.04554 0.17729 1.17427 0.81408 0.73979 0.54502 0.89550 0.92295 0.83162 0.06148 0.19504 0.27891 1.17442 0.81403 0.76281 0.53530 0.87319 0.94728 0.76480 0.22697 0.21861 0.24323 1.17447 0.81407 0.76995 0.35536 0.91357 0.87217 0.75322 -0.07663 0.04754 0.20224 1.17427 0.81438 0.72564 0.68191 0.90239 0.92328 0.87170 0.19817 0.24199 0.14454 1.17420 0.81430 0.72566 0.71679 0.86859 0.94523 0.91743 0.15160 0.25949 0.20816 0.51315 0.26157 0.51329 0.29300 0.51432 0.26521 0.51825 0.24170 0.51158 0.27467 0.51113 0.27120 0.50996 0.25658 0.50700 0.23989 0.50800 0.26980 0.50808 0.26997 0.49528 0.19803 0.49560 0.18511 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 N N C C C C C C C C H H H H H H H H H H H H -0.049771 -0.684534 0.400104 -0.553808 0.325375 -0.458679 -0.560639 0.174024 -0.678265 -0.781449 0.225281 0.193713 0.220472 0.240048 0.213749 0.217671 0.233460 0.253110 0.222196 0.221959 0.306690 0.319293 0.00000 -1.07017984e+00 1.42455958e+00 -8.55765104e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7201 3.6209 -0.2175 4.5340 -55.1099 -55.1106 -64.0131 3.0295 -2.0871 -0.6408 2.9680 2.9673 -5.9352 3.0295 -2.0871 -0.6408 2.2410 29.4822 2.2596 -13.5944 13.0500 1.8300 3.2289 -2.1557 -0.2368 0.3144 -1547.4707 -438.3150 -151.9349 -10.6683 -19.8013 -3.1193 4.1147 -11.1502 16.9681 -347.9387 -295.4833 -119.2335 9.2334 -7.0844 2.9478 0 -420.9937131 6.473E-9 2.955E-5 2.2066195,2.2060904,-4.4127098,2.2523911,-1.5516872,-0.4763886 C01 [X(C8H12N2)] -1.0701798 1.4245596 -0.0855765 @ -0.000004386 0.000011861 0.000031673 -0.000012506 -0.000003105 -0.000022024 0.000009359 -0.000066234 0.000023453 -0.000085516 -0.000045456 0.000042737 -0.000018146 0.000120268 0.000001645 -0.000012726 0.000014460 -0.000011594 0.000058239 0.000000599 -0.000026318 -0.000042271 -0.000053932 -0.000038788 0.000015886 -0.000035972 -0.000019176 0.000040495 -0.000018942 0.000007144 0.000028254 0.000025205 -0.000005220 0.000010068 0.000019197 -0.000001218 0.000004872 0.000020455 -0.000013194 -0.000015140 -0.000004965 0.000008743 0.000004141 0.000016197 0.000001967 -0.000017385 -0.000006187 0.000004402 -0.000005914 0.000001939 -0.000000405 -0.000015549 -0.000003247 -0.000002663 -0.000005432 0.000018614 -0.000005300 -0.000000991 0.000020115 0.000000977 0.000014515 -0.000021466 0.000042259 0.000050133 -0.000009401 -0.000019100 124.099 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219142 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6138.inp" -scrdir="/scratch/" chk=000219142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.000174 0.000040 0.090983 0.022553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.638694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.8644499361 124 288 124 37 37 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 22 22 22 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 0 124.099 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254059 0.000000 2.473069 2.463097 0.000000 3.844051 2.966368 1.519401 0.000000 2.861611 1.392614 1.434200 2.585481 0.000000 2.437792 2.445231 2.450492 3.865600 1.422168 0.000000 1.367236 3.714207 1.410601 2.551696 2.422542 2.740668 0.000000 1.372487 3.733968 2.813104 4.330824 2.459621 1.413262 2.333794 0.000000 4.728616 3.422789 2.568273 1.554755 3.331500 4.591235 3.527087 5.140032 0.000000 2.461245 4.997934 4.329474 5.846209 3.857804 2.552715 3.710569 1.516835 6.608120 0.000000 3.997682 4.012372 2.149274 1.106274 3.459390 4.589478 2.635129 4.776584 2.176870 6.252364 0.000000 4.559756 2.790049 2.174723 1.110981 2.824679 4.187316 3.353932 4.866510 2.192657 6.366363 1.766216 0.000000 3.418349 2.693016 3.452229 4.766963 2.188748 1.097026 3.837184 2.175152 5.386152 2.761060 5.576650 4.950238 0.000000 2.087441 4.618941 2.167134 2.747885 3.424037 3.838702 1.098563 3.308929 3.670528 4.548367 2.383867 3.632287 4.934803 0.000000 4.992836 2.878086 2.838119 2.218153 3.106699 4.338972 3.968760 5.118141 1.105539 6.528480 3.111773 2.600287 4.955166 4.362987 0.000000 5.730553 4.212419 3.522292 2.207223 4.307280 5.627850 4.461355 6.200406 1.105635 7.683636 2.531178 2.509775 6.397647 4.444846 1.790803 0.000000 4.529707 4.113459 2.845291 2.196710 3.739793 4.787550 3.411242 5.090619 1.104224 6.480845 2.511984 3.107809 5.644887 3.401236 1.778775 1.789731 0.000000 2.502176 5.857503 4.785866 6.258265 4.606262 3.444911 3.867074 2.146643 7.047231 1.101011 6.492512 6.875072 3.818127 4.488012 7.107138 8.103995 6.796553 0.000000 3.203505 5.227430 4.850878 6.343849 4.224545 2.885097 4.367440 2.179751 6.886751 1.106319 6.855222 6.899722 2.833964 5.234561 6.667802 7.987586 6.701324 1.793568 0.000000 3.206668 5.224085 4.856435 6.360095 4.225186 2.880878 4.371305 2.180000 7.255988 1.106295 6.789492 6.719933 2.822121 5.237148 7.142418 8.304003 7.261765 1.793600 1.782505 0.000000 4.839029 1.016030 3.383044 3.982192 2.098701 2.654347 4.519677 4.058955 4.354553 5.104870 5.023711 3.744801 2.467942 5.494943 3.674255 5.116632 5.017147 6.075179 5.211844 5.195468 0.000000 4.867483 1.015064 2.686445 2.622517 2.106105 3.370740 4.076207 4.560758 2.935309 5.909007 3.686310 2.211784 3.705484 4.816534 2.398418 3.522083 3.822755 6.706128 6.173654 6.166624 1.743595 0.000000 C8H12N2 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 0 124.099 AuxInfo=1/0/N:9,10,4,6,7,8,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2/rA:22N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s3;s1s6;s4;s8;s4;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5438760 0.8967522 0.7084534 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= 3570 NPrTT= 18012 LenC2= 3444 LenP2D= 12277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.787737443848 -420.856354898697 -0.068617454849 -420.982709264648 -0.126354365951 -420.983493478677 -0.000784214029 -420.992681102107 -0.009187623430 -420.993615088570 -0.000933986463 -420.993646739317 -0.000031650748 -420.993650927686 -0.000004188369 -420.993697522687 -0.000046595001 -420.993697489341 0.000000033346 -420.993697726168 -0.000000236827 -420.993697770871 -0.000000044703 -420.993697779668 -0.000000008797 -420.993697780130 -0.000000000463 -420.993697780154 -0.000000000024 -420.993697780157 -0.000000000003 -420.993697780 16 4.188153911947e+02 -1.994134275418e+03 6.464607365074e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31101046. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31099464. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.23D+02 9.43D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 6.92D+01 1.54D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.12D-01 6.03D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 4.34D-05 7.10D-04. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 3.29D-09 6.56D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 3.35D-13 6.76D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 1.82D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.315 1.992 105.702 -4.931 2.312 60.051 226.205 18.890 221.262 -14.940 6.366 92.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627S 2017-11-28T09:08:44.000+01:00 -14.01552 -13.96931 -9.95572 -9.92873 -9.91555 -9.90657 -9.90439 -9.89475 -9.88999 -9.87679 -0.85472 -0.83222 -0.72596 -0.69471 -0.67266 -0.61987 -0.56547 -0.56108 -0.52788 -0.48691 -0.45847 -0.41784 -0.40842 -0.38987 -0.37857 -0.36927 -0.36411 -0.34859 -0.32512 -0.32267 -0.32017 -0.30410 -0.29509 -0.28391 -0.21061 -0.18474 -0.18288 -0.03117 -0.02268 0.04430 0.08414 0.09600 0.10774 0.11144 0.11728 0.13427 0.14282 0.15554 0.16209 0.16672 0.17170 0.17655 0.18399 0.19746 0.20565 0.21671 0.23547 0.24041 0.25228 0.26175 0.27258 0.27321 0.28709 0.29637 0.31486 0.32941 0.34427 0.35777 0.35864 0.37742 0.38590 0.39095 0.40450 0.41274 0.42572 0.43899 0.44239 0.45108 0.46042 0.51074 0.51828 0.52545 0.55954 0.58398 0.60253 0.63842 0.67568 0.68030 0.69922 0.73833 0.77703 0.82945 0.85984 0.90024 0.92737 0.94970 0.97439 0.98362 0.99588 1.03314 1.07417 1.07580 1.08450 1.10205 1.11621 1.12052 1.14699 1.18721 1.26151 1.28536 1.29777 1.37262 1.43997 1.48560 22.33965 22.53973 22.57856 22.60973 22.64219 22.65411 22.69740 22.75632 31.48985 31.56149 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 N N C C C C C C C C H H H H H H H H H H H H -0.049724 -0.684573 0.400093 -0.553683 0.325456 -0.458784 -0.560656 0.173973 -0.678252 -0.781471 0.225247 0.193688 0.220517 0.240041 0.213745 0.217665 0.233447 0.253118 0.222209 0.221965 0.306691 0.319287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.049724 -0.058595 0.400093 -0.134747 0.325456 -0.238267 -0.320615 0.173973 -0.013396 -0.084180 0.00000 1.06867507e+00 1.42788483e+00 -3.06305939e-02 1.33315396e+02 1.99174358e+00 1.05702333e+02 -4.93066730e+00 2.31195055e+00 6.00509074e+01 -30.9906 -12.7221 -0.0006 -0.0005 0.0002 6.0977 6.8413 81.1214 101.7296 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 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 -30.7774 81.0916 101.6952 188.1581 199.7369 212.3755 288.9353 312.7666 357.7887 378.5544 421.6589 430.5192 464.0581 517.9637 549.8288 628.3391 710.4762 752.6308 756.0317 789.1857 861.3934 922.4245 922.7148 960.0454 986.0198 1047.3463 1047.9178 1052.9667 1062.4889 1165.8032 1215.9951 1240.3155 1278.7592 1305.4399 1323.1084 1347.0528 1385.0706 1390.3530 1419.5868 1458.8191 1471.8298 1472.4264 1476.9024 1488.7404 1492.5336 1562.9587 1599.5218 1640.4387 2955.5013 2979.9280 2981.1477 3027.7807 3057.5785 3075.4363 3085.5240 3101.2330 3113.6724 3120.4674 3565.9683 3706.1552 1.0351 2.8356 2.8655 1.3403 2.6835 2.8728 2.5408 2.1368 1.2057 2.5198 1.5177 2.2116 2.4708 3.5349 5.9018 5.3830 3.5869 3.3259 3.6858 1.3237 1.4569 1.6412 2.3379 2.3573 1.5877 1.5162 1.5603 1.5266 1.8869 2.7753 1.8945 1.3725 2.9334 1.4418 1.8201 2.8952 1.2430 1.2086 4.1111 1.2571 1.0468 1.0474 1.1797 1.8171 1.1955 5.8968 5.2531 1.2249 1.0663 1.0379 1.0356 1.0943 1.0975 1.0999 1.1003 1.0909 1.0978 1.0919 1.0450 1.1035 0.0006 0.0110 0.0175 0.0280 0.0631 0.0763 0.1250 0.1232 0.0909 0.2127 0.1590 0.2415 0.3135 0.5588 1.0512 1.2522 1.0668 1.1100 1.2413 0.4858 0.6369 0.8227 1.1728 1.2801 0.9095 0.9799 1.0095 0.9973 1.2550 2.2224 1.6505 1.2440 2.8262 1.4477 1.8773 3.0952 1.4050 1.3765 4.8813 1.5762 1.3361 1.3379 1.5161 2.3729 1.5690 8.4871 7.9185 1.9421 5.4877 5.4303 5.4228 5.9108 6.0450 6.1292 6.1720 6.1817 6.2707 6.2642 7.8293 8.9306 0.1899 0.2065 0.5592 1.4828 3.0670 0.0461 4.3872 3.4946 233.9941 13.3808 25.7332 15.1841 0.5440 0.4955 0.5158 0.6031 1.5418 0.7432 0.8103 4.3324 31.8544 7.0237 16.1458 8.5844 5.4671 2.3144 7.4703 20.2957 4.3009 6.0091 4.6898 0.0794 23.3308 7.6800 3.4266 17.4879 21.4536 10.4040 13.9383 21.8574 15.1572 11.8473 9.6629 33.5273 31.3034 51.0556 122.0714 211.3365 47.8338 39.1411 31.3593 10.5001 24.5982 52.1077 32.2374 39.0855 8.5392 18.1296 47.4357 21.5294 7 7 6 6 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