Gaussian 09 GINC-KIMIK2034 CBGUSER 000022121 EM64L-G09RevD.01 25-Apr-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 148.12040000000002 0 1 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15274.inp" -scrdir="/scratch/" chk=000022121.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 000022121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 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 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 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 (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 1 1 1 2 2 3 3 3 3 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 4 5 14 4 6 4 7 8 13 6 9 10 15 16 17 18 19 20 11 21 12 22 12 23 24 1.3671 1.3712 1.0115 1.3142 1.3761 1.475 1.5468 1.5469 1.0991 1.3921 1.3953 1.4051 1.0957 1.095 1.0955 1.0956 1.0949 1.0957 1.3988 1.0841 1.4005 1.0854 1.3969 1.0872 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 4 4 7 7 8 1 1 2 1 1 6 2 2 5 3 3 3 15 15 16 3 3 3 18 18 19 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 14 14 6 7 8 13 8 13 13 2 3 3 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 107.7781 126.3616 125.8603 105.0453 113.0355 113.0394 108.6351 109.1524 106.2659 106.2676 111.96 121.2827 126.7572 104.3966 132.2833 123.3201 110.8201 130.0077 119.1722 111.0936 110.8378 110.5952 108.2959 107.7706 108.1305 110.5945 110.8425 111.0921 108.1271 107.7702 108.2968 116.744 121.8637 121.3923 118.5023 121.0476 120.4501 121.2608 119.318 119.4212 121.0006 119.4382 119.5612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 14 4 4 14 14 6 6 4 4 7 7 8 8 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 9 9 1 1 6 6 2 2 5 5 5 5 21 21 6 6 22 22 9 9 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 2 3 6 9 6 9 1 3 5 10 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -0.029 179.9069 -179.9869 -0.051 0.017 -179.9851 179.9751 -0.027 0.0275 -179.9042 -0.0161 179.9921 -117.6208 62.305 117.7513 -62.3229 0.063 179.9888 -63.1048 176.4418 56.5262 63.6126 -56.8408 -176.7563 177.8323 57.3789 -62.5367 -56.5204 -176.4343 63.1088 176.7645 56.8505 -63.6063 62.5458 -57.3681 -177.825 -0.0008 179.9919 -179.999 -0.0062 179.9991 0.0019 -0.0033 179.9994 179.9967 -0.0094 0.0055 179.9994 0.0137 179.9995 -179.9891 -0.0032 0.0046 179.9994 -179.9894 0.0055 -0.0146 179.9905 179.9995 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4398 LenP2D= 15438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.57D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00243 0.01097 0.01694 0.02049 0.02071 0.02077 0.02099 0.02103 0.02116 0.02117 0.02127 0.02132 0.02139 0.02379 0.03765 0.04519 0.05437 0.05450 0.05602 0.05605 0.05909 0.14416 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16056 0.16108 0.16604 0.17512 0.21974 0.22579 0.23207 0.24325 0.24833 0.27910 0.27922 0.29587 0.33822 0.34049 0.34165 0.34179 0.34209 0.34246 0.34275 0.34656 0.35146 0.35195 0.35372 0.35538 0.39641 0.41705 0.43703 0.45372 0.45717 0.45847 0.45977 0.47524 0.49671 0.52159 0.62144 RFO step: Lambda=-1.58143800D-06. 1 2 3 0.00130557 0.00000166 0.00000000 0.00000160 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65844 2.65390 1.92487 2.54081 2.67303 2.85379 2.93347 2.93343 2.09824 2.71951 2.66357 2.67093 2.08551 2.08909 2.08805 2.08805 2.08910 2.08551 2.66901 2.06986 2.66568 2.06791 2.69437 2.07057 2.07050 1.88400 2.19133 2.20786 1.84182 1.92711 1.92715 1.88689 1.93479 1.89329 1.89331 1.95197 2.13991 2.19131 1.82257 2.32130 2.13931 1.92443 2.26908 2.08968 1.91453 1.92611 1.94618 1.89864 1.88457 1.89269 1.94617 1.92611 1.91455 1.89270 1.88456 1.89864 2.03705 2.13451 2.11162 2.06057 2.09893 2.12369 2.12004 2.08252 2.08063 2.11972 2.08585 2.07761 0.00008 3.14159 -3.14159 -0.00009 -0.00004 3.14151 -3.14155 0.00001 -0.00009 -3.14159 0.00006 -3.14154 -2.06801 1.07348 2.06932 -1.07237 0.00063 -3.14106 -1.04224 -3.13388 1.04457 1.09916 -0.99249 -3.09722 -3.10697 1.08457 -1.02016 -1.04471 3.13374 1.04209 3.09711 0.99237 -1.09928 1.02006 -1.08468 3.10686 -0.00001 3.14159 -3.14157 0.00002 -3.14157 0.00003 -0.00002 3.14158 3.14158 0.00000 -0.00001 3.14159 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00002 0.00000 -3.14158 3.14159 0.00000 -0.00044 -0.00033 -0.00003 -0.00036 0.00003 0.00025 -0.00002 -0.00002 -0.00006 -0.00025 0.00006 -0.00006 -0.00003 -0.00010 -0.00003 -0.00003 -0.00010 -0.00003 -0.00004 -0.00001 0.00009 -0.00002 0.00002 -0.00003 -0.00007 -0.00010 0.00001 0.00009 -0.00017 -0.00004 -0.00004 0.00002 0.00012 -0.00003 -0.00003 0.00026 -0.00005 -0.00020 0.00010 -0.00003 -0.00007 -0.00008 -0.00011 0.00019 0.00002 0.00007 -0.00002 -0.00004 0.00001 -0.00004 -0.00002 0.00007 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00005 -0.00004 -0.00010 0.00001 0.00008 0.00003 -0.00008 0.00004 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00012 0.00022 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00004 -0.00011 0.00007 0.00003 -0.00015 -0.00016 -0.00007 0.00010 0.00014 0.00015 -0.00004 0.00011 -0.00007 0.00002 0.00006 -0.00008 -0.00004 -0.00002 0.00006 -0.00013 0.00008 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00008 -0.00013 0.00000 0.00004 0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00005 -0.00005 0.00009 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00044 0.00045 0.00040 0.00021 0.00021 0.00017 0.00053 0.00054 0.00049 -0.00040 -0.00045 -0.00045 -0.00017 -0.00022 -0.00021 -0.00049 -0.00054 -0.00054 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 -0.00090 -0.00062 -0.00007 -0.00056 0.00020 0.00089 -0.00009 -0.00008 -0.00020 -0.00051 0.00010 -0.00015 -0.00008 -0.00029 -0.00009 -0.00009 -0.00029 -0.00009 -0.00006 -0.00004 0.00021 -0.00004 0.00007 -0.00008 -0.00021 -0.00057 -0.00004 0.00061 -0.00056 -0.00021 -0.00023 -0.00025 0.00095 -0.00014 -0.00015 0.00087 -0.00008 -0.00079 0.00050 -0.00009 -0.00041 -0.00025 -0.00049 0.00074 0.00014 0.00043 -0.00015 -0.00020 0.00022 -0.00045 -0.00014 0.00043 0.00013 -0.00045 0.00022 -0.00020 0.00001 0.00029 -0.00031 -0.00039 -0.00008 0.00046 0.00021 -0.00047 0.00026 -0.00017 0.00003 0.00013 -0.00017 -0.00010 -0.00007 0.00000 0.00009 0.00009 -0.00001 0.00000 0.00017 0.00010 -0.00011 -0.00009 0.00038 0.00046 -0.00052 -0.00044 -0.00006 0.00002 -0.00356 -0.00366 -0.00329 -0.00334 -0.00344 -0.00307 -0.00304 -0.00314 -0.00277 0.00331 0.00368 0.00357 0.00308 0.00345 0.00334 0.00278 0.00315 0.00304 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00090 -0.00061 -0.00007 -0.00057 0.00032 0.00111 -0.00013 -0.00012 -0.00024 -0.00055 0.00003 -0.00020 -0.00010 -0.00029 -0.00011 -0.00011 -0.00029 -0.00010 -0.00005 -0.00005 0.00019 -0.00004 0.00001 -0.00009 -0.00021 -0.00053 -0.00015 0.00068 -0.00053 -0.00036 -0.00038 -0.00033 0.00105 0.00000 0.00000 0.00083 0.00003 -0.00086 0.00052 -0.00003 -0.00049 -0.00029 -0.00051 0.00080 0.00000 0.00051 -0.00016 -0.00018 0.00026 -0.00045 -0.00016 0.00052 0.00000 -0.00045 0.00026 -0.00017 0.00006 0.00029 -0.00034 -0.00038 -0.00014 0.00052 0.00022 -0.00043 0.00021 -0.00021 0.00012 0.00009 -0.00016 -0.00009 -0.00007 0.00000 0.00008 0.00009 -0.00001 0.00000 0.00017 0.00009 -0.00011 -0.00008 0.00034 0.00042 -0.00048 -0.00040 -0.00006 0.00002 -0.00311 -0.00321 -0.00289 -0.00313 -0.00323 -0.00290 -0.00251 -0.00261 -0.00228 0.00291 0.00323 0.00313 0.00291 0.00323 0.00313 0.00228 0.00261 0.00251 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 2.65754 2.65329 1.92480 2.54024 2.67335 2.85489 2.93334 2.93331 2.09801 2.71896 2.66360 2.67073 2.08541 2.08881 2.08794 2.08794 2.08881 2.08541 2.66895 2.06981 2.66587 2.06787 2.69438 2.07048 2.07029 1.88346 2.19118 2.20854 1.84129 1.92675 1.92677 1.88656 1.93584 1.89329 1.89331 1.95280 2.13994 2.19045 1.82309 2.32128 2.13882 1.92413 2.26857 2.09048 1.91454 1.92662 1.94601 1.89846 1.88483 1.89225 1.94601 1.92662 1.91454 1.89225 1.88482 1.89847 2.03711 2.13480 2.11128 2.06020 2.09878 2.12421 2.12026 2.08209 2.08084 2.11951 2.08597 2.07770 -0.00008 3.14150 3.14152 -0.00009 0.00004 -3.14158 -3.14156 0.00001 0.00008 -3.14149 -0.00005 3.14156 -2.06767 1.07390 2.06884 -1.07277 0.00057 -3.14104 -1.04535 -3.13709 1.04169 1.09603 -0.99571 -3.10012 -3.10948 1.08196 -1.02244 -1.04180 3.13697 1.04522 3.10001 0.99561 -1.09615 1.02234 -1.08206 3.10936 0.00001 3.14158 -3.14156 0.00001 -3.14157 0.00002 0.00000 3.14159 3.14156 -0.00002 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000085 0.005791 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.642339e-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 R22 R23 R24 R25 1 1 1 2 2 3 3 3 3 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 4 5 14 4 6 4 7 8 13 6 9 10 15 16 17 18 19 20 11 21 12 22 12 23 24 1.4068 1.4044 1.0186 1.3445 1.4145 1.5102 1.5523 1.5523 1.1103 1.4391 1.4095 1.4134 1.1036 1.1055 1.105 1.1049 1.1055 1.1036 1.4124 1.0953 1.4106 1.0943 1.4258 1.0957 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 5 4 4 4 4 7 7 8 1 1 2 1 1 6 2 2 5 3 3 3 15 15 16 3 3 3 18 18 19 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 14 14 6 7 8 13 8 13 13 2 3 3 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 107.945 125.5539 126.5011 105.5285 110.4153 110.4178 108.1109 110.855 108.4777 108.4786 111.8395 122.6077 125.5528 104.4256 133.0009 122.5735 110.2615 130.0088 119.7297 109.6947 110.3581 111.5077 108.784 107.9779 108.4434 111.5072 110.3578 109.6955 108.444 107.9771 108.7842 116.7143 122.2986 120.9871 118.0622 120.2596 121.6782 121.4691 119.3198 119.2111 121.4512 119.5104 119.0384 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 5 5 14 14 4 4 14 14 6 6 4 4 7 7 8 8 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 9 9 1 1 6 6 2 2 5 5 5 5 21 21 6 6 22 22 9 9 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 2 3 6 9 6 9 1 3 5 10 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 0.0048 179.9997 180.0001 -0.005 -0.0026 -180.0045 -179.9978 0.0003 -0.0049 -179.9996 0.0032 180.0032 -118.4884 61.5058 118.5634 -61.4425 0.0362 -179.9696 -59.7159 -179.5583 59.8496 62.9771 -56.8653 -177.4575 -178.0163 62.1413 -58.4509 -59.8574 179.5502 59.7073 177.4511 56.8587 -62.9842 58.4451 -62.1473 178.0098 -0.0003 179.9996 -179.9987 0.0013 -179.9989 0.0014 -0.0011 179.9993 179.9993 -0.0002 -0.0006 -180.0001 0.0004 180.0007 -180.0 0.0004 -0.0001 -180.0004 179.9994 -0.0009 0.0002 180.0005 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222536 0.000000 2.477631 2.494496 0.000000 1.367099 1.314157 1.474982 0.000000 1.371236 2.278880 3.618971 2.212239 0.000000 2.183453 1.376074 3.581383 2.135283 1.392102 0.000000 3.566267 3.155875 1.546816 2.520662 4.567558 4.333466 0.000000 3.567303 3.156116 1.546868 2.520764 4.569372 4.334924 2.521002 0.000000 2.530133 3.608748 4.949078 3.589794 1.395282 2.453307 5.889669 5.892000 0.000000 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15910 0.83105 0.83346 0.70948 0.99694 1.00664 1.15098 0.10485 0.17254 0.46345 1.15967 0.83034 0.88156 0.73247 0.94747 1.11303 0.90044 -0.04625 0.21949 0.28533 1.17424 0.81409 0.72283 0.59601 0.86548 0.91388 0.87446 0.07985 0.10613 0.04165 1.17433 0.81398 0.77717 0.27308 0.93432 0.83356 0.81663 -0.15805 0.13591 0.21193 1.17423 0.81391 0.76250 0.25331 0.86924 0.93102 0.84565 -0.09577 -0.00697 0.20424 1.17424 0.81389 0.76399 0.34335 0.89436 0.91957 0.83336 -0.07969 0.10546 0.21683 1.17424 0.81431 0.72837 0.68415 0.90865 0.92811 0.87649 0.19944 0.22769 0.15997 1.17424 0.81431 0.72837 0.68418 0.90854 0.92804 0.87664 0.19933 0.22761 0.16024 1.17429 0.81413 0.74496 0.52604 0.90782 0.94197 0.80003 0.03431 0.19083 0.25640 1.17435 0.81404 0.75175 0.54965 0.91675 0.95104 0.76007 0.00605 0.20189 0.23727 1.17437 0.81413 0.75457 0.50963 0.93364 0.92184 0.77000 0.10751 -0.01476 0.24955 1.17436 0.81414 0.75343 0.50763 0.93295 0.92194 0.77445 0.10092 0.00055 0.25572 0.52192 0.27927 0.49457 0.20020 0.51126 0.24578 0.51527 0.26844 0.51555 0.26493 0.51552 0.26494 0.51530 0.26839 0.51125 0.24581 0.52002 0.24547 0.51792 0.23267 0.52000 0.25198 0.51988 0.25023 0.9954 3.5244 -0.0018 3.6623 -63.1723 -65.0532 -75.0544 3.7416 -0.0002 0.0048 4.5877 2.7068 -7.2945 3.7416 -0.0002 0.0048 -30.4543 15.7549 0.0253 -16.6051 1.7058 -0.0156 -0.2516 0.2830 0.0059 0.0033 -2361.3399 -386.6653 -248.5645 12.7277 0.0388 18.8860 0.0342 0.0227 0.0031 -471.5355 -499.3312 -124.6068 0.0116 0.0112 2.1271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279058 0.000000 2.559161 2.539607 0.000000 1.406784 1.344538 1.510159 0.000000 1.404381 2.341312 3.720557 2.273487 0.000000 2.247284 1.414507 3.671886 2.197028 1.439104 0.000000 3.613879 3.134165 1.552324 2.515104 4.618588 4.355193 0.000000 3.614447 3.133710 1.552304 2.515125 4.618926 4.355043 2.556378 0.000000 2.580507 3.680806 5.071366 3.667152 1.409499 2.498365 5.961864 5.962312 0.000000 3.590887 2.563043 5.020794 3.585295 2.467000 1.413396 5.571313 5.571006 2.899136 0.000000 3.775117 4.215779 6.089722 4.599511 2.402362 2.819632 6.871205 6.871435 1.412377 2.474183 0.000000 4.161343 3.786700 6.068733 4.567410 2.790660 2.421441 6.707710 6.707625 2.475933 1.410617 1.425800 0.000000 2.616628 3.401979 1.110343 2.134462 3.978466 4.301363 2.176032 2.176026 5.189916 5.706374 6.377340 6.590406 0.000000 1.018600 3.249474 2.847606 2.164028 2.170638 3.241370 3.939761 3.940627 2.979131 4.540220 4.331188 4.952811 2.479736 0.000000 4.032781 2.873943 2.186858 2.758088 4.776174 4.177713 1.103606 2.819425 6.142876 5.212379 6.856779 6.466421 3.091384 4.579221 0.000000 4.528427 4.158398 2.196783 3.475740 5.637123 5.420481 1.105501 2.780765 6.973698 6.644655 7.935412 7.794917 2.530188 4.705614 1.796048 0.000000 3.572899 3.443272 2.210956 2.787401 4.524548 4.426294 1.104950 3.527175 5.752621 5.617033 6.684266 6.626976 2.523084 3.809781 1.786509 1.793307 0.000000 3.573922 3.442644 2.210931 2.787483 4.525202 4.426126 3.527171 1.104948 5.753478 5.616606 6.684747 6.626918 2.523035 3.811326 3.840390 3.793893 4.389037 0.000000 4.528903 4.158026 2.196762 3.475751 5.637411 5.420348 2.780703 1.105502 6.974101 6.644377 7.935619 7.794834 2.530220 4.706379 3.151373 2.546708 3.793875 1.793313 0.000000 4.033244 2.873374 2.186850 2.758060 4.776434 4.177478 2.819490 1.103605 6.143241 5.211964 6.856929 6.466245 3.091382 4.579934 2.633177 3.151555 3.840419 1.786498 1.796050 0.000000 2.954302 4.539778 5.511840 4.255797 2.199154 3.499135 6.459485 6.460155 1.095322 3.994427 2.188029 3.470766 5.411515 2.978641 6.797010 7.404475 6.176386 6.177633 7.405092 6.797584 0.000000 4.426441 2.877546 5.416559 4.119248 3.462918 2.180354 5.801509 5.800926 3.993419 1.094290 3.472861 2.192846 6.245555 5.420888 5.244260 6.838681 5.940595 5.939720 6.838150 5.243526 5.088715 0.000000 4.717237 5.310857 7.119672 5.646838 3.401924 3.915018 7.912214 7.912519 2.170477 3.454828 1.095698 2.181353 7.333851 5.143296 7.927798 8.970570 7.671916 7.672529 8.970852 7.928021 2.512895 4.365044 0.000000 5.255298 4.712808 7.089319 5.602003 3.886035 3.417996 7.664126 7.663952 3.455354 2.170932 2.179437 1.095662 7.657093 6.045701 7.333083 8.753736 7.585556 7.585348 8.753569 7.332810 4.359220 2.525083 2.492362 0.000000 2.5483038 0.5308180 0.4863921 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4388 LenP2D= 15355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.856328420810 -496.906015585950 -0.049687165139 -497.051654054641 -0.145638468691 -496.704904032580 0.346750022061 -497.065319220782 -0.360415188203 -497.101436474276 -0.036117253494 -497.101732408824 -0.000295934548 -497.101739705179 -0.000007296356 -497.101742408386 -0.000002703206 -497.101820782248 -0.000078373862 -497.101820884373 -0.000000102125 -497.101820900386 -0.000000016013 -497.101820951853 -0.000000051467 -497.101820952757 -0.000000000903 -497.101820952793 -0.000000000036 -497.101820952829 -0.000000000036 -497.101820953 16 4.954039989058e+02 -2.486095670260e+03 8.282822168061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91630389e-01 1.38660810e+00 -7.13003875e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002657076 0.031952492 -0.000027884 0.012296745 -0.034450127 -0.000038429 0.027822229 -0.001557565 0.000054534 0.027161609 0.002298106 -0.000017700 -0.018388456 0.024896487 0.000016190 -0.024883281 -0.032306850 0.000030953 -0.005936903 -0.000275552 -0.002040870 -0.005993717 -0.000275021 0.002063820 -0.002765295 0.005843512 -0.000006035 -0.002591727 -0.007573116 -0.000002721 -0.007640730 0.016898369 0.000021025 0.000376747 -0.016887861 -0.000015289 -0.001100948 0.008212466 0.000009635 0.003047318 0.005185909 0.000001622 -0.001794275 -0.005114728 0.000856089 0.006154983 0.001781648 0.001237009 -0.001952000 0.001856203 -0.006337197 -0.001930598 0.001833513 0.006310228 0.006197683 0.001788732 -0.001253914 -0.001793498 -0.005096150 -0.000856592 -0.001507429 0.007621970 -0.000000676 0.002463782 -0.006023241 0.000006835 -0.005211393 0.002741720 -0.000006110 -0.004687921 -0.003350918 -0.000004522 0.034450127 0.010432933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -497.111661200148 -497.111717024187 -0.000055824039 -497.111714180778 0.000002843409 -497.111718018294 -0.000003837516 -497.111812933526 -0.000094915232 -497.111812965035 -0.000000031509 -497.111813037221 -0.000000072186 -497.111813090968 -0.000000053747 -497.111813097616 -0.000000006648 -497.111813097734 -0.000000000118 -497.111813097744 -0.000000000010 -497.111813097743 0.000000000001 -497.111813098 12 4.945679721023e+02 -2.466287805312e+03 8.189349986090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.050890 -13.980326 -9.964553 -9.941780 -9.923153 -9.922403 -9.909921 -9.902830 -9.899382 -9.898535 -9.885345 -9.885329 -0.931418 -0.801290 -0.766822 -0.729138 -0.670996 -0.658246 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2.255852 2.733674 1.533691 2.931509 1.542797 1.796695 1.846836 1.843761 2.008978 2.606626 2.532289 2.327711 2.079992 2.059942 2.944580 2.435112 2.752031 2.851438 2.966222 2.969641 2.984732 2.715735 3.178566 2.826810 2.887221 2.922129 2.798177 2.740750 2.697448 2.570177 2.779743 2.565081 2.747604 2.727855 2.559383 2.569651 2.538417 2.680621 2.888891 3.620506 3.082255 4.232198 57.408820 57.410850 57.410397 57.405048 57.400726 57.397176 57.393530 57.386198 57.390779 57.381399 80.072096 80.068688 4.945679721023D+02 PT470.500S 2017-04-25T20:12:33.000+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 21 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.428500 -0.023558 -0.188620 0.187136 0.248639 0.014636 -0.701414 -0.701505 -0.390781 -0.362866 -0.220489 -0.236097 0.198807 0.305233 0.242960 0.216285 0.219525 0.219536 0.216312 0.242935 0.234507 0.249416 0.228021 0.229882 0.00000 -9.92240 -9.90992 -9.90283 -9.89938 -9.89854 -9.88535 -9.88533 -0.93142 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22.46891 22.54381 22.57701 22.60157 22.62008 22.64167 22.65949 22.68289 22.77556 31.48947 31.58612 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 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 -14.05089 -13.98033 -9.96455 -9.94178 -9.92315 -9.92240 -9.90992 -9.90283 -9.89938 -9.89854 -9.88535 -9.88533 -0.93142 -0.80129 -0.76682 -0.72914 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-0.14642 -0.31534 0.09098 0.15034 -0.94400 0.20126 0.00082 0.84586 0.02728 -0.14791 -0.61572 -0.60144 -1.04181 0.00240 -0.39808 0.00797 1.18467 -0.13396 -2.54261 -2.53012 -0.00013 -0.60494 -0.86641 -2.00903 -1.99663 -0.30977 -0.03892 -0.06870 -0.10846 0.05477 -0.00552 0.00002 -0.02573 -0.00394 -0.01987 0.04116 -0.06170 -0.04583 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15916 0.83107 0.82898 0.74142 0.97616 0.99297 1.14743 0.12476 0.18841 0.47359 1.15979 0.83026 0.88503 0.77072 0.92942 1.09126 0.89363 -0.00809 0.22380 0.29947 1.17430 0.81411 0.72220 0.60907 0.84600 0.90926 0.87136 0.08269 0.11116 0.04097 1.17446 0.81402 0.77672 0.31220 0.91486 0.81273 0.80041 -0.15089 0.10849 0.21606 1.17432 0.81400 0.76023 0.29764 0.85405 0.90969 0.83411 -0.10203 -0.02189 0.21213 1.17435 0.81396 0.76212 0.39142 0.87618 0.90124 0.82078 -0.06608 0.08502 0.22546 1.17427 0.81434 0.72718 0.69191 0.90751 0.92167 0.87076 0.20213 0.22245 0.15839 1.17427 0.81434 0.72718 0.69192 0.90748 0.92161 0.87086 0.20209 0.22233 0.15855 1.17433 0.81416 0.74522 0.53695 0.89778 0.93616 0.79588 0.03056 0.17914 0.26029 1.17438 0.81407 0.75131 0.55809 0.90987 0.94528 0.76061 0.01332 0.18738 0.24085 1.17441 0.81417 0.75430 0.52419 0.92672 0.90858 0.76544 0.10837 -0.01338 0.25475 1.17440 0.81418 0.75314 0.52228 0.92565 0.91060 0.76957 0.09655 0.00671 0.25947 0.51673 0.28565 0.49129 0.20592 0.50763 0.24794 0.51106 0.27662 0.51134 0.27063 0.51133 0.27063 0.51106 0.27664 0.50763 0.24793 0.51472 0.25478 0.51321 0.24019 0.51596 0.26165 0.51590 0.26044 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.463961 -0.075287 -0.181141 0.220942 0.267759 0.015558 -0.690605 -0.690620 -0.370472 -0.355146 -0.217578 -0.232547 0.197617 0.302790 0.244427 0.212313 0.218031 0.218041 0.212297 0.244442 0.230502 0.246595 0.222384 0.223658 0.00000 3.69993003e-01 1.34927109e+00 6.64032161e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9404 3.4295 0.0002 3.5561 -63.0100 -64.6228 -75.5654 3.7304 -0.0021 -0.0001 4.7228 3.1099 -7.8327 3.7304 -0.0021 -0.0001 -32.9295 14.5124 0.0696 -17.4726 1.6382 0.0243 0.2655 -0.3106 0.0236 -0.0022 -2407.5074 -398.3875 -253.1009 8.9028 0.1874 19.1141 0.0357 0.2563 0.0245 -482.8862 -510.1847 -129.3751 0.0181 0.0750 2.1364 0 -497.1118131 5.885E-9 1.776E-4 3.5112787,2.3121437,-5.8234224,2.7734325,-0.0015711,-0.0000832 C01 [X(C10H12N2)] 0.369993 1.3492711 0.0000664 @ 0.000021008 -0.000203598 0.000006428 0.000405279 0.000114426 0.000008621 0.000332578 -0.000079035 -0.000005856 -0.001047176 0.000087176 -0.000006295 0.000587695 -0.000250541 -0.000000265 -0.000342380 0.000394716 -0.000004123 -0.000020385 0.000035152 0.000013915 -0.000020275 0.000033829 -0.000011753 -0.000055860 0.000039956 -0.000001313 0.000165382 -0.000178416 -0.000000217 0.000023210 -0.000009112 -0.000000463 -0.000151450 0.000018505 -0.000000486 0.000008662 -0.000065676 -0.000000170 0.000033488 -0.000039642 0.000000848 0.000045891 0.000017116 0.000005571 -0.000100504 -0.000014291 -0.000061787 0.000032391 0.000007347 0.000026912 0.000032468 0.000007576 -0.000026427 -0.000100602 -0.000013993 0.000062448 0.000045313 0.000017519 -0.000006120 -0.000041584 -0.000018536 -0.000000065 0.000031888 0.000020135 -0.000000251 0.000047777 0.000044808 0.000000419 0.000067187 0.000034578 0.000000429 148.12040000000002 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000022121 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15657.inp" -scrdir="/scratch/" chk=000022121-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 000022121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 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 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 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 (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| 0.001047 0.000177 0.005479 0.001752 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.908254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.6730284021 144 336 144 43 43 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 24 24 24 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 0 148.12040000000002 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279058 0.000000 2.559161 2.539607 0.000000 1.406783 1.344538 1.510159 0.000000 1.404382 2.341312 3.720558 2.273488 0.000000 2.247284 1.414506 3.671885 2.197027 1.439104 0.000000 3.613879 3.134165 1.552324 2.515104 4.618589 4.355192 0.000000 3.614447 3.133711 1.552303 2.515125 4.618926 4.355043 2.556378 0.000000 2.580508 3.680806 5.071366 3.667152 1.409499 2.498365 5.961864 5.962313 0.000000 3.590886 2.563042 5.020794 3.585295 2.466999 1.413396 5.571313 5.571006 2.899136 0.000000 3.775117 4.215779 6.089723 4.599510 2.402362 2.819632 6.871206 6.871435 1.412377 2.474183 0.000000 4.161343 3.786700 6.068734 4.567410 2.790660 2.421442 6.707710 6.707625 2.475932 1.410618 1.425799 0.000000 2.616627 3.401979 1.110342 2.134462 3.978466 4.301362 2.176032 2.176026 5.189916 5.706374 6.377339 6.590406 0.000000 1.018600 3.249474 2.847605 2.164027 2.170638 3.241370 3.939761 3.940626 2.979132 4.540219 4.331189 4.952811 2.479735 0.000000 4.032781 2.873943 2.186858 2.758088 4.776175 4.177712 1.103605 2.819424 6.142876 5.212379 6.856779 6.466421 3.091383 4.579220 0.000000 4.528427 4.158398 2.196783 3.475740 5.637123 5.420481 1.105501 2.780765 6.973698 6.644655 7.935411 7.794916 2.530189 4.705613 1.796047 0.000000 3.572899 3.443273 2.210957 2.787401 4.524549 4.426294 1.104951 3.527175 5.752621 5.617033 6.684266 6.626976 2.523085 3.809781 1.786509 1.793306 0.000000 3.573922 3.442644 2.210931 2.787484 4.525203 4.426126 3.527172 1.104949 5.753479 5.616606 6.684747 6.626918 2.523035 3.811326 3.840390 3.793894 4.389038 0.000000 4.528903 4.158026 2.196762 3.475751 5.637411 5.420347 2.780703 1.105502 6.974102 6.644377 7.935619 7.794834 2.530220 4.706378 3.151372 2.546709 3.793876 1.793313 0.000000 4.033244 2.873374 2.186850 2.758061 4.776434 4.177477 2.819490 1.103605 6.143242 5.211964 6.856929 6.466245 3.091382 4.579934 2.633177 3.151555 3.840420 1.786498 1.796050 0.000000 2.954302 4.539778 5.511840 4.255796 2.199154 3.499135 6.459486 6.460155 1.095321 3.994426 2.188029 3.470765 5.411515 2.978641 6.797009 7.404475 6.176386 6.177633 7.405092 6.797584 0.000000 4.426441 2.877545 5.416559 4.119247 3.462918 2.180354 5.801509 5.800927 3.993418 1.094290 3.472861 2.192846 6.245555 5.420888 5.244260 6.838681 5.940595 5.939720 6.838150 5.243526 5.088714 0.000000 4.717237 5.310857 7.119672 5.646838 3.401923 3.915018 7.912215 7.912520 2.170477 3.454827 1.095698 2.181352 7.333851 5.143296 7.927798 8.970570 7.671917 7.672529 8.970853 7.928021 2.512895 4.365044 0.000000 5.255298 4.712808 7.089318 5.602003 3.886034 3.417996 7.664126 7.663952 3.455354 2.170931 2.179436 1.095661 7.657092 6.045701 7.333083 8.753735 7.585556 7.585348 8.753569 7.332810 4.359219 2.525082 2.492361 0.000000 C10H12N2 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 0 148.12040000000002 AuxInfo=1/0/N:7,8,11,12,9,10,3,5,6,4,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:24NN2CC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s3;s5;s6;s9;s10s11;s3;s1;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5483042 0.5308179 0.4863921 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= 4656 NPrTT= 23724 LenC2= 4388 LenP2D= 15355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.878095026910 -496.909738836289 -0.031643809379 -497.052745598179 -0.143006761889 -496.610685512891 0.442060085287 -497.065001993000 -0.454316480109 -497.111319828662 -0.046317835661 -497.111699755182 -0.000379926521 -497.111710938744 -0.000011183562 -497.111717817463 -0.000006878719 -497.111812642257 -0.000094824794 -497.111812667996 -0.000000025740 -497.111812772096 -0.000000104100 -497.111812807473 -0.000000035376 -497.111812811507 -0.000000004034 -497.111812811634 -0.000000000128 -497.111812811666 -0.000000000032 -497.111812811674 -0.000000000008 -497.111812812 17 4.945679747975e+02 -2.466287810892e+03 8.189349948804e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 3.42D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 8.17D+01 1.63D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 4.55D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 1.48D-04 1.23D-03. 45 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.24D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 9.34D-13 1.22D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 4.96D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.511 -2.672 114.202 0.002 -0.012 68.617 311.047 -9.463 248.859 0.009 -0.049 100.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT855.700S 2017-04-25T20:16:19.000+02:00 -14.05089 -13.98033 -9.96455 -9.94178 -9.92315 -9.92240 -9.90992 -9.90283 -9.89938 -9.89854 -9.88535 -9.88533 -0.93142 -0.80129 -0.76682 -0.72914 -0.67100 -0.65825 -0.61554 -0.57822 -0.56502 -0.53952 -0.51232 -0.48205 -0.45577 -0.41977 -0.39795 -0.39695 -0.38837 -0.38487 -0.37999 -0.35526 -0.33605 -0.32104 -0.31368 -0.30771 -0.30667 -0.29625 -0.29154 -0.26552 -0.21273 -0.20300 -0.19612 -0.04620 -0.01334 0.01181 0.04906 0.08793 0.11147 0.11268 0.11370 0.11948 0.12193 0.13656 0.14094 0.14832 0.15547 0.16882 0.17315 0.18780 0.19096 0.19256 0.20051 0.21617 0.21977 0.23217 0.24553 0.26081 0.27470 0.27676 0.28185 0.28944 0.29179 0.32438 0.32540 0.33375 0.34195 0.34417 0.35797 0.36272 0.37898 0.38260 0.39079 0.39815 0.40736 0.40821 0.41759 0.42431 0.43315 0.44544 0.44553 0.48540 0.49193 0.51895 0.54309 0.54555 0.55453 0.60908 0.61075 0.61624 0.62915 0.65802 0.66451 0.67737 0.70594 0.72762 0.79874 0.83295 0.88961 0.91440 0.91966 0.94376 0.94950 0.97502 0.98274 1.01250 1.04744 1.06389 1.09581 1.10611 1.12607 1.13990 1.14126 1.16052 1.16768 1.19628 1.23562 1.28235 1.35603 1.44814 1.46083 1.52336 22.33519 22.46891 22.54381 22.57701 22.60157 22.62008 22.64167 22.65949 22.68289 22.77556 31.48947 31.58612 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.463959 -0.075287 -0.181136 0.220941 0.267761 0.015555 -0.690608 -0.690624 -0.370473 -0.355146 -0.217578 -0.232547 0.197616 0.302790 0.244428 0.212314 0.218032 0.218041 0.212298 0.244442 0.230502 0.246596 0.222385 0.223657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.161169 -0.075287 0.016480 0.220941 0.267761 0.015555 -0.015835 -0.015843 -0.139970 -0.108551 0.004807 -0.008889 0.00000 -3.67213425e-01 1.35003215e+00 -4.55716065e-04 1.77510783e+02 -2.67218124e+00 1.14202470e+02 2.17695488e-03 -1.20154240e-02 6.86171072e+01 -7.1194 -0.0006 -0.0006 -0.0003 7.1944 8.0442 16.6702 85.5305 150.6071 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 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 15.9895 85.5296 150.6067 207.6774 215.9985 250.7341 251.6483 279.0812 385.0297 392.8480 449.8272 467.6863 550.5746 581.8468 602.6126 612.9506 657.9384 718.4173 754.7223 771.3595 800.6205 857.1123 873.9447 888.8973 920.7450 934.9262 958.4446 961.7335 975.5821 1007.7274 1083.7313 1111.1123 1112.0285 1145.7271 1160.0751 1188.4249 1213.8259 1258.8051 1273.4964 1286.9975 1320.6804 1374.8286 1386.8587 1394.3310 1412.3248 1441.9378 1462.0470 1471.6787 1474.3274 1477.0639 1485.3199 1523.5277 1593.7039 1633.5087 2968.2415 2981.9217 2984.7548 3076.6778 3081.1231 3093.0594 3099.2917 3127.8144 3140.1413 3155.9071 3169.9777 3591.0513 3.2054 3.5708 2.9529 1.2695 2.3267 1.1397 4.4720 2.6703 3.8043 2.9579 3.3726 3.9832 4.1666 3.3781 1.1829 6.7255 3.3845 4.9035 1.4095 3.7020 4.1525 1.5046 5.2714 3.1243 1.1490 1.3826 1.5029 4.3709 1.3028 2.0767 1.6197 1.5936 2.4671 1.8001 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