Gaussian 09 GINC-KIMIK2021 CBGUSER 000078577 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15005.inp" -scrdir="/scratch/" chk=000078577.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 7 3 7 17 4 5 6 7 13 14 8 9 10 15 11 16 12 18 12 19 20 1.2182 1.3622 1.3884 1.0128 1.2966 1.5062 1.4542 1.4985 1.0921 1.092 1.3948 1.3948 1.3949 1.0859 1.3949 1.0867 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 3 3 5 4 4 4 7 7 13 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 17 17 4 5 6 6 7 13 14 13 14 14 8 9 9 2 5 5 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 114.768 118.9158 126.3161 106.6027 113.3491 125.1627 121.4882 100.7573 111.376 111.3784 110.0493 110.0466 112.613 120.014 119.9842 120.0019 128.7629 126.7142 104.5229 120.0026 122.1386 117.8588 119.9996 121.4446 118.5558 119.9955 120.03 119.9744 119.9969 120.0245 119.9787 120.0035 119.9954 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 17 3 3 17 17 2 2 3 3 3 6 6 6 3 3 5 5 4 4 13 13 14 14 4 4 9 9 4 4 8 8 6 6 15 15 6 6 16 16 8 8 18 18 9 9 19 19 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 7 7 7 7 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 4 1 5 1 5 5 6 7 13 14 7 13 14 8 9 8 9 1 2 1 2 1 2 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 -0.011 -179.9799 -179.9477 0.0262 0.0185 179.9924 -0.0098 -179.9673 0.0243 116.7105 -116.6598 179.9835 -63.3303 63.2994 179.9486 -0.0324 -0.0056 -179.9866 179.9468 -0.0278 62.2834 -117.6911 -62.3882 117.6372 -179.981 0.0198 0.0 -179.9992 179.9858 -0.0124 0.0047 -179.9934 -0.0047 -179.9993 179.9945 -0.0001 -0.0047 180.0 179.9934 -0.0018 0.0047 -179.9932 179.9993 0.0013 0.0 179.998 179.9953 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3679 LenP2D= 13185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.38D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00926 0.01137 0.01285 0.01372 0.01829 0.01911 0.01954 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.05471 0.06162 0.08408 0.09693 0.15410 0.16000 0.16000 0.16001 0.16029 0.16099 0.21712 0.22001 0.22638 0.23496 0.23831 0.24990 0.25387 0.28433 0.29609 0.34368 0.34491 0.34577 0.35220 0.35261 0.35264 0.35294 0.35338 0.38550 0.42207 0.42695 0.44499 0.45579 0.46154 0.46488 0.46514 0.47658 0.50370 0.63543 0.94081 RFO step: Lambda=-8.22350374D-06. 1 2 3 0.00098326 0.00000167 0.00000000 0.00000179 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37350 2.66445 2.65666 1.92525 2.52580 2.87674 2.77222 2.91850 2.08733 2.08735 2.68864 2.69387 2.66660 2.07192 2.65906 2.06877 2.67156 2.07049 2.67916 2.07056 2.07043 2.00994 2.07250 2.20075 1.86435 1.95500 2.12898 2.19921 1.79180 1.97554 1.97541 1.92274 1.92266 1.87517 2.10095 2.10701 2.07522 2.20619 2.27330 1.80369 2.10336 2.09401 2.08581 2.10097 2.07147 2.11074 2.09783 2.09040 2.09495 2.10069 2.08916 2.09333 2.08830 2.09675 2.09814 0.00001 -3.14152 -3.14155 0.00002 -0.00004 3.14153 -0.00003 3.14155 0.00004 2.07220 -2.07197 -3.14154 -1.06938 1.06965 3.14153 -0.00008 -0.00008 3.14149 3.14154 -0.00003 1.03269 -2.10888 -1.03299 2.10863 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14158 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00002 -0.00043 0.00072 -0.00109 -0.00019 0.00005 -0.00089 0.00024 -0.00075 -0.00002 -0.00002 0.00001 -0.00011 -0.00003 -0.00016 -0.00006 -0.00010 -0.00015 -0.00010 -0.00016 -0.00007 -0.00009 0.00001 -0.00004 0.00003 -0.00032 -0.00018 -0.00003 0.00020 0.00045 -0.00005 -0.00004 -0.00016 -0.00016 -0.00004 0.00006 0.00002 -0.00008 0.00040 -0.00043 0.00003 0.00006 0.00003 -0.00009 0.00002 0.00003 -0.00004 -0.00006 0.00008 -0.00002 0.00002 0.00008 -0.00010 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 0.00013 0.00012 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 0.00015 0.00130 -0.00129 0.00002 0.00095 -0.00244 -0.00028 -0.00035 0.00009 0.00009 -0.00013 -0.00006 -0.00054 -0.00013 -0.00075 -0.00017 -0.00056 -0.00011 -0.00032 -0.00012 -0.00020 -0.00102 0.00071 0.00030 0.00041 -0.00074 -0.00017 0.00091 0.00095 0.00036 0.00038 0.00030 0.00030 -0.00211 -0.00028 0.00048 -0.00019 -0.00068 0.00029 0.00039 0.00023 -0.00077 0.00054 -0.00014 -0.00069 0.00083 -0.00017 0.00016 0.00001 0.00022 -0.00002 -0.00020 0.00005 0.00002 -0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00110 -0.00113 -0.00002 0.00110 -0.00113 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00109 -0.00108 0.00113 0.00114 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00032 0.00121 -0.00172 -0.00046 -0.00011 -0.00174 0.00075 -0.00266 0.00003 0.00002 0.00026 -0.00002 0.00033 -0.00032 0.00034 -0.00014 0.00011 -0.00020 -0.00004 -0.00008 -0.00010 0.00122 -0.00116 -0.00006 -0.00185 0.00014 -0.00073 0.00059 0.00131 0.00075 0.00081 -0.00088 -0.00083 -0.00114 0.00036 -0.00017 -0.00019 0.00248 -0.00166 -0.00082 0.00018 0.00056 -0.00074 0.00012 0.00039 -0.00051 -0.00020 0.00038 -0.00018 -0.00005 0.00062 -0.00057 0.00014 0.00029 -0.00043 -0.00007 -0.00008 -0.00005 0.00010 -0.00004 0.00010 0.00001 0.00005 0.00004 0.00016 -0.00016 0.00000 0.00011 -0.00020 -0.00001 0.00000 0.00004 0.00005 0.00007 -0.00008 -0.00112 -0.00127 0.00135 0.00120 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 0.00250 -0.00302 -0.00044 0.00083 -0.00418 0.00047 -0.00301 0.00012 0.00011 0.00013 -0.00008 -0.00020 -0.00044 -0.00041 -0.00032 -0.00046 -0.00032 -0.00036 -0.00020 -0.00029 0.00021 -0.00045 0.00025 -0.00144 -0.00060 -0.00090 0.00150 0.00226 0.00111 0.00119 -0.00059 -0.00055 -0.00325 0.00008 0.00031 -0.00039 0.00179 -0.00137 -0.00043 0.00041 -0.00021 -0.00020 -0.00001 -0.00030 0.00031 -0.00037 0.00053 -0.00017 0.00017 0.00060 -0.00077 0.00018 0.00031 -0.00049 -0.00006 -0.00008 -0.00006 0.00007 -0.00003 0.00010 0.00001 0.00006 0.00003 0.00126 -0.00129 -0.00002 0.00122 -0.00134 0.00001 0.00002 0.00006 0.00007 0.00008 -0.00006 -0.00221 -0.00235 0.00248 0.00234 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.37333 2.66695 2.65364 1.92481 2.52663 2.87256 2.77269 2.91549 2.08745 2.08746 2.68877 2.69379 2.66640 2.07148 2.65865 2.06845 2.67111 2.07017 2.67880 2.07036 2.07014 2.01015 2.07204 2.20099 1.86290 1.95440 2.12808 2.20071 1.79406 1.97665 1.97660 1.92215 1.92211 1.87192 2.10103 2.10732 2.07483 2.20799 2.27193 1.80326 2.10377 2.09380 2.08561 2.10096 2.07117 2.11106 2.09747 2.09093 2.09479 2.10086 2.08976 2.09256 2.08849 2.09705 2.09765 -0.00005 3.14159 3.14158 0.00009 -0.00007 -3.14155 -0.00002 -3.14158 0.00007 2.07346 -2.07326 -3.14155 -1.06816 1.06831 3.14154 -0.00006 -0.00003 3.14156 -3.14157 -0.00009 1.03048 -2.11122 -1.03051 2.11097 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001092 0.000206 0.005036 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.460201e-06 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 1 2 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 7 3 7 17 4 5 6 7 13 14 8 9 10 15 11 16 12 18 12 19 20 1.256 1.41 1.4058 1.0188 1.3366 1.5223 1.467 1.5444 1.1046 1.1046 1.4228 1.4255 1.4111 1.0964 1.4071 1.0947 1.4137 1.0957 1.4178 1.0957 1.0956 -DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 7 2 3 3 5 4 4 4 7 7 13 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 17 17 4 5 6 6 7 13 14 13 14 14 8 9 9 2 5 5 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 115.1613 118.7453 126.0935 106.8192 112.0131 121.9817 126.0052 102.6626 113.1901 113.1829 110.1649 110.1603 107.4394 120.3758 120.723 118.9011 126.4055 130.2506 103.3438 120.5138 119.978 119.5081 120.3766 118.6867 120.9367 120.1969 119.7712 120.032 120.3607 119.7001 119.9391 119.6508 120.1347 120.2145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 17 3 3 17 17 2 2 3 3 3 6 6 6 3 3 5 5 4 4 13 13 14 14 4 4 9 9 4 4 8 8 6 6 15 15 6 6 16 16 8 8 18 18 9 9 19 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 7 7 7 7 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 4 1 5 1 5 5 6 7 13 14 7 13 14 8 9 8 9 1 2 1 2 1 2 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 0.0003 180.0044 180.0023 0.001 -0.0021 -180.0034 -0.0016 -180.0025 0.0021 118.7281 -118.7148 -179.9968 -61.2708 61.2862 179.9964 -0.0045 -0.0048 179.9944 -180.0031 -0.0018 59.169 -120.8297 -59.1858 120.8155 179.9992 -0.0006 0.0001 180.0003 -179.9993 0.0001 -0.0001 179.9993 0.0001 -180.0003 -180.0001 -0.0005 0.0 179.9994 -179.9994 0.0 -0.0002 179.9996 -179.9999 0.0 0.0002 180.0003 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13245 0.85923 0.97356 0.83283 1.12474 1.25791 1.02304 0.23906 0.39620 0.35614 1.15917 0.83107 0.83905 0.69054 0.93103 0.99853 1.18258 0.09669 0.19177 0.46153 1.15987 0.83010 0.90042 0.77689 0.84199 1.16009 0.88183 -0.04076 0.22928 0.26913 1.17430 0.81387 0.76757 0.36825 0.94035 0.86199 0.80006 -0.07484 0.09278 0.19451 1.17408 0.81415 0.72752 0.64014 0.88142 0.92749 0.94884 0.10891 0.17168 0.27630 1.17429 0.81381 0.75905 0.39717 0.91177 0.94062 0.79168 -0.09395 -0.28036 0.20811 1.17446 0.81402 0.79240 0.18942 0.91972 0.85417 0.75154 0.10618 0.09902 0.15331 1.17432 0.81398 0.75109 0.55303 0.93925 0.93598 0.76691 0.04455 0.13559 0.25122 1.17433 0.81400 0.75388 0.53692 0.93272 0.95283 0.75027 0.07048 0.17249 0.22123 1.17437 0.81408 0.75465 0.51603 0.92776 0.94430 0.75531 0.01007 0.12247 0.23929 1.17438 0.81410 0.75553 0.51583 0.93467 0.93869 0.75187 0.02836 0.07965 0.24231 1.17439 0.81412 0.75786 0.50848 0.94852 0.92203 0.75243 0.15496 -0.03543 0.23758 0.50604 0.20503 0.50604 0.20502 0.52276 0.23062 0.51664 0.21190 0.49081 0.16783 0.52032 0.24511 0.52022 0.24361 0.52006 0.24250 -2.9201 -0.1308 0.0013 2.9230 -76.1542 -63.4262 -71.2299 -8.3294 0.0037 0.0015 -5.8841 6.8439 -0.9598 -8.3294 0.0037 0.0015 -102.2759 -2.1158 -0.0038 -4.0830 -46.6371 0.0296 13.9792 1.2275 0.0029 -0.0055 -2733.4818 -471.2084 -79.7942 -187.7584 0.0660 -23.2089 0.0037 0.0049 -0.0036 -453.7615 -460.7786 -102.1760 0.0060 0.0118 7.1292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.376944 0.000000 3.577323 1.409965 0.000000 3.634122 2.205695 1.336595 0.000000 2.543508 2.315983 2.372593 1.522306 0.000000 5.044360 3.617602 2.452676 1.466998 2.663670 0.000000 1.256002 1.405844 2.376957 2.394441 1.544405 3.830336 0.000000 5.624514 4.698599 3.735315 2.507431 3.081351 1.422766 4.540228 0.000000 6.124503 4.288889 2.904661 2.514165 3.947891 1.425533 4.871119 2.452930 0.000000 7.035596 6.007561 4.912062 3.802285 4.492450 2.460540 5.941978 1.411106 2.828394 0.000000 7.436481 5.689166 4.311103 3.802376 5.120580 2.457803 6.193804 2.824885 1.407114 2.447810 0.000000 7.836854 6.427334 5.148288 4.311571 5.347670 2.844579 6.652379 2.448802 2.450845 1.413730 1.417752 0.000000 2.909440 3.075842 3.133501 2.204943 1.104569 3.038314 2.186638 3.140518 4.368612 4.489240 5.414508 5.470712 0.000000 2.909458 3.075708 3.133356 2.204863 1.104579 3.038302 2.186586 3.140557 4.368607 4.489304 5.414534 5.470765 1.780864 0.000000 5.179843 4.739251 4.063886 2.730757 2.710523 2.187531 4.253710 1.096414 3.450115 2.171967 3.921276 3.438414 2.578520 2.578568 0.000000 6.079613 3.963566 2.563901 2.717198 4.239333 2.174591 4.835346 3.439285 1.094746 3.923049 2.182265 3.448616 4.778037 4.778011 4.348196 0.000000 2.757847 1.018800 2.099428 3.154259 3.315314 4.499364 2.168379 5.661503 4.978147 6.932932 6.383948 7.245903 4.027709 4.027591 5.750545 4.463919 0.000000 7.643507 6.872557 5.873461 4.679758 5.123364 3.450732 6.638959 2.174179 3.924048 1.095654 3.442289 2.179345 4.985258 4.985339 2.495177 5.018689 7.833925 0.000000 8.292757 6.375513 4.967235 4.681846 6.082753 3.448590 7.038312 3.920576 2.169856 3.441055 1.095692 2.181999 6.415240 6.415266 5.016967 2.512817 6.958324 4.348625 0.000000 8.921238 7.516503 6.221967 5.407193 6.418503 3.940202 7.743746 3.441557 3.442926 2.180422 2.184901 1.095623 6.497583 6.497646 4.341827 4.355229 8.321305 2.512126 2.515951 0.000000 3.0452127 0.4853831 0.4197646 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3916 NPrTT= 20376 LenC2= 3661 LenP2D= 13063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.27D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.550410236750 -531.442063552047 0.108346684702 -531.718033965192 -0.275970413145 -531.760396287149 -0.042362321956 -531.769183846557 -0.008787559408 -531.770459141765 -0.001275295208 -531.770529342798 -0.000070201033 -531.770536596232 -0.000007253434 -531.770609096601 -0.000072500369 -531.770608615447 0.000000481154 -531.770609295693 -0.000000680245 -531.770609292574 0.000000003119 -531.770609307121 -0.000000014548 -531.770609307782 -0.000000000660 -531.770609307807 -0.000000000025 -531.770609307822 -0.000000000015 -531.770609308 16 5.301324194823e+02 -2.503009814670e+03 8.093097314875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14884698e+00 -5.14770137e-02 5.01511659e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.057711942 0.017789102 0.000004503 0.034095320 -0.011567655 0.000012346 -0.015010170 -0.036920596 -0.000000392 -0.031202677 0.036207135 0.000030012 -0.010703850 -0.010952382 -0.000028315 0.020341968 -0.009756769 -0.000000176 -0.021379379 -0.003509655 -0.000023527 -0.004995013 0.015877512 -0.000002913 -0.012122809 -0.017247313 -0.000006159 -0.003181525 0.009346246 -0.000008022 -0.001990033 -0.010025481 0.000001484 -0.014742363 0.003262612 0.000002602 -0.000571719 0.009112957 -0.001691687 -0.000586597 0.009112888 0.001704681 0.006161975 0.003255313 0.000001395 0.006617730 -0.002852864 -0.000002333 0.004216069 -0.002540207 0.000001142 -0.002427028 0.005840856 0.000003129 -0.003597495 -0.005283100 -0.000002516 -0.006634346 0.000851403 0.000004747 0.057711942 0.013906592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.783866936216 -531.783882196506 -0.000015260290 -531.783873536981 0.000008659524 -531.783902270980 -0.000028733999 -531.783903608655 -0.000001337675 -531.783903674078 -0.000000065423 -531.783903686261 -0.000000012183 -531.783903688976 -0.000000002716 -531.783903689262 -0.000000000286 -531.783903689280 -0.000000000018 -531.783903689284 -0.000000000004 -531.783903689 11 5.292141349095e+02 -2.477160768421e+03 7.969661631525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.755067 -14.067152 -14.052521 -10.020298 -9.962908 -9.934692 -9.934597 -9.921958 -9.919755 -9.919396 -9.918007 -9.915866 -0.981437 -0.939187 -0.799044 -0.768032 -0.717846 -0.691618 -0.686748 -0.588935 -0.579070 -0.554332 -0.524424 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22.703808 22.766503 31.406479 31.514989 41.537264 29.117497 22.045026 22.047496 15.957511 15.953506 15.954015 15.954289 15.954579 15.955627 15.956237 15.955789 15.954606 2.137183 2.442773 1.626638 1.852682 1.742101 1.641047 1.632700 1.598056 1.562452 1.479111 1.512712 1.243174 1.541081 1.037209 1.492641 1.511196 1.516196 1.434282 1.206441 2.189739 1.356864 1.104775 1.459266 1.485626 1.386081 1.993530 1.410972 1.135947 2.326281 1.742134 1.682853 1.401538 1.902872 1.892496 1.811829 1.437017 1.177871 1.426682 1.728516 1.392393 1.189412 1.236961 1.286674 1.946600 1.819101 1.561700 1.078373 1.452638 1.223372 1.451758 1.455472 1.573045 1.333858 1.499583 1.316538 1.859565 1.287301 1.271268 2.059211 1.851222 1.762521 1.277362 1.698892 1.606325 2.202094 1.491150 1.918763 1.991798 2.051393 1.458564 2.294987 1.622397 2.402391 1.529048 2.422371 3.149837 2.292859 1.851256 2.829668 2.229430 2.283261 1.968980 2.877335 2.510354 1.977388 2.200807 2.309341 2.538429 2.378922 2.625678 2.544170 2.785407 2.871328 2.899775 2.946287 2.925381 2.891137 2.921738 2.960256 3.065142 2.522255 2.606264 2.597522 2.934639 2.679256 3.391126 2.778484 3.172941 2.837827 3.023645 3.780404 5.112379 57.412996 57.402579 57.414642 57.405877 57.402328 57.390036 57.396814 57.391978 57.379814 80.089953 80.050989 105.844450 5.292141349095D+02 PT397.700S 2017-06-13T09:13:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.195145 -0.381970 -0.008849 0.061175 -0.670545 0.377806 0.145758 -0.365934 -0.379155 -0.258323 -0.235381 -0.234938 0.288934 0.288946 0.246622 0.271463 0.341362 0.234565 0.236173 0.237437 0.00000 -9.93469 -9.93460 -9.92196 -9.91976 -9.91940 -9.91801 -9.91587 -0.98144 -0.93919 -0.79904 -0.76803 -0.71785 -0.69162 -0.68675 -0.58894 -0.57907 -0.55433 -0.52442 -0.47177 -0.46139 -0.44557 -0.42655 -0.40741 -0.40391 -0.39063 -0.38503 -0.36448 -0.36020 -0.34989 -0.32205 -0.31955 -0.31330 -0.26767 -0.25794 -0.23944 -0.21641 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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 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 -18.75507 -14.06715 -14.05252 -10.02030 -9.96291 -9.93469 -9.93460 -9.92196 -9.91976 -9.91940 -9.91801 -9.91587 -0.98144 -0.93919 -0.79904 -0.76803 -0.71785 -0.69162 -0.68675 -0.58894 -0.57907 -0.55433 -0.52442 -0.47177 -0.46139 -0.44557 -0.42655 -0.40741 -0.40391 -0.39063 -0.38503 -0.36448 -0.36020 -0.34989 -0.32205 -0.31955 -0.31330 -0.26767 -0.25794 -0.23944 -0.21641 -0.20297 -0.09573 -0.05008 -0.03711 0.00094 0.05501 0.07264 0.08810 0.09444 0.09772 0.11886 0.12244 0.13348 0.14755 0.16601 0.17268 0.18320 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128 129 130 131 132 133 134 135 136 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13254 0.85916 0.97804 0.84847 1.07392 1.27095 1.02730 0.23738 0.42232 0.36968 1.15926 0.83105 0.83989 0.70788 0.91290 0.99085 1.17045 0.12700 0.19178 0.46664 1.16004 0.82998 0.90760 0.81824 0.81580 1.13235 0.87431 -0.00986 0.23774 0.28308 1.17439 0.81392 0.76785 0.40534 0.92811 0.84813 0.78687 -0.09637 0.06165 0.20529 1.17417 0.81418 0.72372 0.68240 0.85705 0.91887 0.94305 0.10472 0.17651 0.25673 1.17435 0.81387 0.75534 0.44789 0.89559 0.92887 0.78548 -0.10170 -0.26602 0.21596 1.17458 0.81409 0.79199 0.22877 0.89831 0.83600 0.73629 0.08380 0.09220 0.16494 1.17438 0.81402 0.75076 0.57175 0.92871 0.92415 0.75930 0.05311 0.13530 0.25456 1.17438 0.81404 0.75397 0.55454 0.92440 0.94103 0.74404 0.06224 0.16623 0.22533 1.17441 0.81412 0.75484 0.52690 0.91713 0.93650 0.75220 0.00800 0.11060 0.24328 1.17442 0.81414 0.75507 0.52943 0.92476 0.93066 0.74900 0.02456 0.07735 0.24594 1.17443 0.81416 0.75753 0.52785 0.94101 0.91020 0.74593 0.14859 -0.02972 0.24208 0.50088 0.21737 0.50087 0.21739 0.51777 0.24691 0.51241 0.21743 0.48709 0.17027 0.51561 0.25471 0.51548 0.25330 0.51532 0.25167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.219755 -0.397703 -0.049269 0.104829 -0.651416 0.350384 0.179034 -0.366049 -0.360197 -0.237990 -0.225322 -0.232078 0.281752 0.281743 0.235327 0.270163 0.342636 0.229687 0.231221 0.233003 0.00000 -1.28666622e+00 2.58064482e-02 3.72323345e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2704 0.0656 0.0001 3.2710 -77.7145 -62.5093 -72.1192 -7.7650 0.0009 0.0011 -6.9335 8.2717 -1.3382 -7.7650 0.0009 0.0011 -121.0431 -1.1202 -0.0124 -1.8295 -44.8343 -0.0003 13.6983 1.4233 -0.0043 0.0007 -2934.8404 -471.5342 -81.4353 -182.6139 0.0308 -18.9619 0.0025 0.0149 -0.0010 -467.1744 -488.8150 -103.9945 0.0078 0.0036 9.0761 0 -531.7839037 4.502E-9 3.691E-4 -5.1549008,6.149808,-0.9949073,-5.773083,0.0006889,0.0008319 C01 [X(C9H8N2O1)] -1.2866662 0.0258064 0.0000372 @ -0.000526362 0.000171848 0.000001623 0.000972940 0.001237166 0.000000653 -0.000711295 -0.000343233 -0.000001773 0.000605446 0.001021905 -0.000004328 0.000155340 -0.001541154 0.000011491 -0.000218973 -0.000131479 0.000000792 -0.000230491 -0.000800685 -0.000006011 0.000040933 -0.000038673 -0.000000551 0.000060438 0.000077911 -0.000000044 -0.000067618 0.000106630 0.000000666 0.000024519 -0.000017441 -0.000000298 0.000082465 0.000022301 0.000000287 0.000060196 0.000100803 0.000089766 0.000061110 0.000104069 -0.000094014 -0.000141265 -0.000093850 0.000000175 -0.000071402 0.000074796 0.000000256 -0.000143534 0.000129273 0.000001442 -0.000003260 -0.000119559 -0.000000186 -0.000031841 0.000103080 0.000000370 0.000082655 -0.000063708 -0.000000316 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000078577 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28313.inp" -scrdir="/scratch/" chk=000078577-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 000078577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001525 0.000368 0.006340 0.001529 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.742402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.1965483827 136 320 136 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.376944 0.000000 3.577323 1.409965 0.000000 3.634122 2.205695 1.336596 0.000000 2.543509 2.315983 2.372593 1.522306 0.000000 5.044361 3.617602 2.452676 1.466998 2.663670 0.000000 1.256003 1.405844 2.376956 2.394441 1.544405 3.830336 0.000000 5.624513 4.698598 3.735315 2.507430 3.081351 1.422766 4.540227 0.000000 6.124503 4.288889 2.904661 2.514165 3.947891 1.425533 4.871119 2.452930 0.000000 7.035597 6.007561 4.912062 3.802285 4.492450 2.460540 5.941977 1.411106 2.828394 0.000000 7.436481 5.689166 4.311103 3.802376 5.120580 2.457802 6.193803 2.824885 1.407113 2.447810 0.000000 7.836855 6.427335 5.148289 4.311571 5.347670 2.844579 6.652379 2.448803 2.450845 1.413730 1.417752 0.000000 2.909440 3.075841 3.133501 2.204942 1.104568 3.038314 2.186637 3.140517 4.368612 4.489240 5.414508 5.470712 0.000000 2.909458 3.075708 3.133356 2.204863 1.104579 3.038303 2.186585 3.140557 4.368607 4.489305 5.414535 5.470766 1.780864 0.000000 5.179844 4.739251 4.063886 2.730757 2.710523 2.187531 4.253710 1.096414 3.450114 2.171966 3.921276 3.438414 2.578520 2.578569 0.000000 6.079613 3.963566 2.563902 2.717198 4.239334 2.174591 4.835346 3.439285 1.094746 3.923050 2.182265 3.448616 4.778037 4.778012 4.348197 0.000000 2.757847 1.018800 2.099428 3.154259 3.315315 4.499365 2.168380 5.661503 4.978148 6.932933 6.383949 7.245904 4.027710 4.027592 5.750546 4.463920 0.000000 7.643508 6.872557 5.873462 4.679758 5.123364 3.450733 6.638959 2.174180 3.924048 1.095655 3.442289 2.179346 4.985258 4.985339 2.495177 5.018690 7.833926 0.000000 8.292757 6.375513 4.967235 4.681846 6.082753 3.448589 7.038312 3.920576 2.169855 3.441055 1.095691 2.181999 6.415239 6.415266 5.016966 2.512817 6.958324 4.348625 0.000000 8.921239 7.516504 6.221968 5.407194 6.418503 3.940203 7.743746 3.441558 3.442926 2.180422 2.184902 1.095623 6.497583 6.497647 4.341827 4.355230 8.321306 2.512127 2.515951 0.000000 C9H8N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s3;s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s5;s5;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.0452127 0.4853831 0.4197645 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= 3916 NPrTT= 20376 LenC2= 3661 LenP2D= 13063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.27D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.572875525883 -531.399262973638 0.173612552245 -531.730180932396 -0.330917958758 -531.774987232784 -0.044806300388 -531.782005722722 -0.007018489938 -531.783705625865 -0.001699903143 -531.783836209320 -0.000130583455 -531.783852999834 -0.000016790514 -531.783857730283 -0.000004730449 -531.783906372352 -0.000048642069 -531.783905777173 0.000000595179 -531.783906556663 -0.000000779490 -531.783906547395 0.000000009268 -531.783906570838 -0.000000023442 -531.783906572222 -0.000000001384 -531.783906572258 -0.000000000036 -531.783906572264 -0.000000000006 -531.783906572266 -0.000000000002 -531.783906572 18 5.292141170415e+02 -2.477160703407e+03 7.969661314109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 6.31D+02 2.19D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.48D+02 2.99D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.07D+00 1.31D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 8.81D-04 4.00D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 3.44D-07 7.45D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.99D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 2.18D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.598 -4.639 110.816 0.001 -0.001 48.250 396.267 -27.460 248.170 0.003 -0.001 73.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589.200S 2017-06-13T09:16:13.000+02:00 -18.75507 -14.06715 -14.05252 -10.02030 -9.96291 -9.93469 -9.93460 -9.92196 -9.91976 -9.91940 -9.91801 -9.91587 -0.98144 -0.93919 -0.79904 -0.76803 -0.71785 -0.69162 -0.68675 -0.58894 -0.57907 -0.55433 -0.52442 -0.47177 -0.46139 -0.44557 -0.42655 -0.40741 -0.40391 -0.39063 -0.38503 -0.36448 -0.36020 -0.34989 -0.32205 -0.31955 -0.31330 -0.26767 -0.25794 -0.23944 -0.21641 -0.20297 -0.09573 -0.05008 -0.03711 0.00094 0.05501 0.07264 0.08810 0.09444 0.09772 0.11886 0.12244 0.13348 0.14755 0.16601 0.17268 0.18320 0.19376 0.20413 0.21227 0.22297 0.23942 0.25421 0.26292 0.27415 0.28067 0.28117 0.30803 0.31445 0.31629 0.33181 0.34199 0.34945 0.35921 0.36777 0.37808 0.38054 0.38979 0.40395 0.41321 0.41522 0.42461 0.44876 0.45718 0.47604 0.48023 0.50171 0.51793 0.54277 0.54337 0.57257 0.59000 0.59237 0.61272 0.62662 0.65149 0.65645 0.69401 0.71708 0.75194 0.77784 0.80675 0.81849 0.84687 0.87832 0.90532 0.93773 0.94619 0.96807 0.98631 1.04041 1.05279 1.07866 1.12734 1.15930 1.18845 1.25351 1.27788 1.33772 1.34586 1.47566 1.49019 1.66781 22.28170 22.44143 22.49815 22.54443 22.59192 22.61643 22.67212 22.70381 22.76650 31.40648 31.51499 41.53726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.219756 -0.397706 -0.049267 0.104819 -0.651416 0.350360 0.179041 -0.366042 -0.360184 -0.237987 -0.225322 -0.232075 0.281755 0.281745 0.235327 0.270161 0.342636 0.229687 0.231222 0.233002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.219756 -0.055070 -0.049267 0.104819 -0.087916 0.350360 0.179041 -0.130715 -0.090022 -0.008300 0.005900 0.000927 0.00000 1.28680447e+00 -1.76995801e-02 3.70626036e-05 1.96598324e+02 -4.63913285e+00 1.10815797e+02 1.17822605e-03 -9.37546507e-04 4.82504571e+01 -5.0726 -0.0004 0.0005 0.0008 8.5943 17.0740 57.1504 90.1301 129.6588 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 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