Gaussian 09 GINC-KIMIK2074 CBGUSER 000281329 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11004.inp" -scrdir="/scratch/" chk=000281329.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281329 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 7 6 6 8 9 5 6 15 16 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.4613 1.3769 1.225 1.3927 1.4761 1.48 1.528 1.514 1.1114 1.1114 1.1038 1.1038 1.3998 1.411 1.1029 1.1042 1.1042 1.1016 1.1016 1.1105 1.4 1.0845 1.3907 1.0862 1.3958 1.0902 1.4035 1.0899 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 6 6 8 5 5 5 6 6 15 1 1 1 4 4 17 2 2 3 1 1 10 3 3 3 19 19 20 3 3 3 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 9 9 6 15 16 15 16 16 4 17 18 17 18 18 3 4 4 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 118.0563 123.347 119.644 117.0077 110.0142 109.5036 109.4949 111.2594 111.267 105.1861 102.279 109.2514 109.2564 112.5609 112.5579 110.5606 120.0087 122.7576 117.2337 125.3404 112.6698 121.9898 111.051 111.1109 111.1378 107.3365 107.3817 108.6606 110.891 110.9313 109.8812 109.3637 107.8335 107.8393 118.1586 121.9063 119.9351 118.4303 119.591 121.9787 120.8736 119.2132 119.9133 120.6005 119.6962 119.7033 119.9474 120.1956 119.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 10 11 2 4 2 4 19 20 21 19 20 21 22 23 24 22 23 24 1 17 18 1 17 18 1 17 18 2 3 2 3 2 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 179.9726 -60.5607 60.5071 0.0123 -179.9895 179.7999 -0.2649 0.2238 -179.841 179.3394 59.9422 -61.1887 -1.0741 -120.4714 118.3978 -119.3922 118.8751 -0.2748 61.0053 -60.7274 -179.8773 -179.8277 63.0545 -62.7054 57.5975 -59.5203 174.7199 -57.2491 -174.367 59.8732 -0.0741 179.9925 121.4588 -58.4746 -121.6012 58.4655 179.9982 -0.0022 0.0002 179.9998 -179.9979 0.0019 0.0003 -179.9999 -0.0005 179.9998 179.9999 0.0002 -0.0006 179.9995 179.9996 -0.0003 0.0002 -179.9999 179.9999 -0.0001 0.0004 -179.9996 -179.9997 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5769 LenP2D= 19123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00553 0.00583 0.00638 0.00881 0.00955 0.01777 0.01985 0.02007 0.02031 0.02074 0.02089 0.02092 0.02104 0.02116 0.02124 0.02152 0.03455 0.04408 0.05302 0.05512 0.05637 0.07016 0.07189 0.07395 0.07575 0.08955 0.10652 0.12573 0.13376 0.14503 0.15727 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16023 0.16184 0.16264 0.21747 0.21905 0.21999 0.22038 0.22871 0.23330 0.24629 0.25001 0.25092 0.27285 0.29515 0.30863 0.32267 0.32470 0.32503 0.32825 0.33151 0.33228 0.33266 0.33271 0.33401 0.33462 0.33510 0.33942 0.34810 0.34878 0.35205 0.35273 0.35343 0.36251 0.36647 0.40252 0.41708 0.42667 0.45467 0.45841 0.47974 0.48255 0.52755 0.74229 RFO step: Lambda=-8.98389269D-07. 1 2 3 0.00207614 0.00000266 0.00000000 0.00000140 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.78687 2.65553 2.40994 2.62756 2.78575 2.78606 2.88946 2.89647 2.09237 2.09228 2.09058 2.09062 2.67881 2.67894 2.08169 2.09077 2.09154 2.09089 2.09103 2.08020 2.67347 2.06696 2.66185 2.06829 2.66824 2.07112 2.67800 2.07089 2.06921 2.05162 2.14164 2.08078 2.06076 1.93170 1.90516 1.90664 1.93205 1.93184 1.85467 1.84082 1.92885 1.92888 1.93685 1.93801 1.89074 2.13219 2.11937 2.03161 2.16973 2.01321 2.10024 1.90037 1.95380 1.95514 1.88130 1.88163 1.88885 1.93396 1.93478 1.88244 1.89985 1.90637 1.90608 2.07991 2.11562 2.08766 2.09001 2.07153 2.12164 2.11089 2.07797 2.09432 2.10359 2.08404 2.09555 2.08173 2.10067 2.10078 -3.13639 -1.04187 1.05088 -0.00468 3.13687 3.13756 -0.00059 -0.00088 -3.13902 3.11892 1.04066 -1.08478 -0.02580 -2.10406 2.05369 -2.08713 2.08460 -0.00133 1.05748 -1.05398 -3.13991 3.13783 1.04859 -1.05546 1.00718 -1.08206 3.09708 -1.01400 -3.10324 1.07590 0.00269 3.14087 2.11750 -1.02751 -2.11384 1.02433 3.14083 -0.00072 -0.00071 3.14092 -3.14075 0.00042 0.00080 -3.14122 0.00021 -3.14144 -3.14142 0.00011 -0.00038 3.14126 -3.14153 0.00011 0.00020 3.14149 -3.14133 -0.00004 -0.00012 -3.14141 3.14143 0.00014 0.00001 0.00004 -0.00027 0.00009 -0.00005 0.00002 0.00003 -0.00007 0.00004 0.00001 0.00001 0.00001 0.00019 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00004 0.00012 0.00003 0.00004 0.00026 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00009 0.00002 0.00003 0.00002 0.00001 0.00001 0.00006 0.00016 -0.00021 0.00017 -0.00011 -0.00006 -0.00005 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00004 -0.00004 0.00005 0.00000 -0.00006 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00008 -0.00006 0.00008 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00006 0.00007 -0.00006 0.00007 -0.00008 0.00006 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00008 -0.00038 0.00049 -0.00027 -0.00010 -0.00002 0.00007 -0.00003 -0.00005 0.00000 -0.00001 0.00021 0.00004 0.00007 0.00003 -0.00001 0.00007 0.00008 0.00002 0.00001 0.00007 -0.00023 0.00016 -0.00003 0.00003 0.00017 0.00004 0.00006 0.00013 0.00008 -0.00032 0.00024 -0.00022 0.00026 0.00014 -0.00023 -0.00020 0.00028 -0.00030 -0.00017 -0.00011 0.00024 0.00017 0.00017 0.00004 0.00053 -0.00057 0.00043 -0.00013 -0.00030 -0.00018 0.00008 0.00001 0.00014 0.00012 -0.00016 0.00029 0.00027 0.00015 -0.00025 -0.00019 -0.00027 0.00023 0.00002 -0.00025 0.00016 -0.00028 0.00012 -0.00012 -0.00007 0.00019 0.00005 0.00004 -0.00009 -0.00003 0.00016 -0.00013 -0.00024 -0.00022 -0.00019 0.00057 0.00049 0.00203 -0.00143 0.00169 -0.00177 0.00118 0.00108 0.00122 0.00151 0.00141 0.00155 -0.00020 -0.00025 -0.00017 -0.00052 -0.00057 -0.00049 0.00061 0.00086 0.00038 0.00086 0.00112 0.00063 0.00031 0.00056 0.00008 -0.00155 0.00188 -0.00152 0.00191 -0.00145 0.00198 -0.00008 -0.00002 0.00001 0.00007 0.00007 0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00024 0.00000 -0.00007 -0.00018 0.00018 0.00007 0.00007 -0.00020 0.00008 0.00009 0.00002 0.00002 0.00005 0.00010 -0.00001 -0.00004 0.00004 -0.00005 -0.00006 0.00002 0.00013 -0.00009 0.00017 -0.00007 -0.00002 0.00004 0.00006 0.00001 0.00001 0.00052 -0.00002 0.00024 -0.00022 0.00010 -0.00023 -0.00005 0.00041 0.00023 -0.00050 -0.00005 0.00008 0.00012 -0.00014 -0.00015 0.00014 0.00008 0.00004 -0.00012 0.00000 -0.00013 0.00013 -0.00008 -0.00009 0.00001 -0.00004 0.00001 0.00020 -0.00012 -0.00014 0.00001 0.00034 -0.00008 -0.00002 -0.00004 0.00000 0.00004 -0.00016 0.00013 0.00003 -0.00003 0.00021 -0.00018 0.00004 -0.00003 -0.00001 0.00006 -0.00018 0.00012 0.00077 0.00061 0.00092 -0.00022 -0.00027 -0.00014 -0.00032 0.00031 0.00013 -0.00227 -0.00211 -0.00231 -0.00271 -0.00255 -0.00275 0.00046 0.00020 0.00030 0.00088 0.00063 0.00072 -0.00059 -0.00058 -0.00056 -0.00102 -0.00101 -0.00099 -0.00026 -0.00025 -0.00024 -0.00037 -0.00019 -0.00031 -0.00014 -0.00053 -0.00035 0.00002 0.00011 0.00007 0.00016 -0.00005 -0.00003 -0.00010 -0.00007 -0.00001 0.00004 -0.00010 -0.00005 0.00006 0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00007 -0.00001 -0.00001 -0.00007 0.00005 -0.00002 0.00011 -0.00007 -0.00045 0.00031 -0.00009 -0.00002 0.00005 -0.00013 0.00006 0.00004 0.00002 0.00001 0.00026 0.00014 0.00006 0.00000 0.00003 0.00002 0.00001 0.00004 0.00013 -0.00002 -0.00006 0.00009 -0.00005 0.00007 0.00023 0.00005 0.00007 0.00065 0.00006 -0.00008 0.00002 -0.00012 0.00003 0.00009 0.00018 0.00003 -0.00022 -0.00036 -0.00009 0.00000 0.00010 0.00002 0.00031 0.00013 0.00057 -0.00069 0.00043 -0.00027 -0.00016 -0.00026 -0.00001 0.00002 0.00009 0.00012 0.00004 0.00017 0.00013 0.00016 0.00009 -0.00027 -0.00029 0.00019 0.00002 -0.00021 0.00000 -0.00014 0.00015 -0.00015 0.00014 0.00001 0.00010 0.00001 -0.00010 0.00003 -0.00002 -0.00001 0.00053 0.00039 0.00072 0.00035 0.00022 0.00189 -0.00175 0.00200 -0.00164 -0.00109 -0.00103 -0.00109 -0.00120 -0.00114 -0.00120 0.00026 -0.00005 0.00012 0.00037 0.00005 0.00023 0.00002 0.00029 -0.00018 -0.00016 0.00011 -0.00036 0.00004 0.00031 -0.00016 -0.00192 0.00169 -0.00184 0.00177 -0.00198 0.00163 -0.00005 0.00009 0.00008 0.00023 0.00002 0.00003 -0.00010 -0.00009 -0.00003 0.00005 -0.00017 -0.00009 0.00006 0.00001 0.00005 0.00000 -0.00001 0.00004 -0.00009 -0.00004 -0.00001 -0.00006 0.00005 0.00000 2.78698 2.65545 2.40950 2.62786 2.78566 2.78604 2.88951 2.89634 2.09243 2.09232 2.09060 2.09063 2.67907 2.67908 2.08175 2.09077 2.09157 2.09091 2.09104 2.08024 2.67361 2.06694 2.66179 2.06838 2.66819 2.07119 2.67823 2.07094 2.06928 2.05227 2.14170 2.08070 2.06078 1.93159 1.90519 1.90673 1.93223 1.93187 1.85445 1.84046 1.92876 1.92888 1.93695 1.93802 1.89105 2.13232 2.11994 2.03092 2.17016 2.01295 2.10008 1.90011 1.95380 1.95516 1.88140 1.88176 1.88889 1.93413 1.93491 1.88260 1.89994 1.90610 1.90580 2.08010 2.11564 2.08745 2.09001 2.07139 2.12179 2.11074 2.07811 2.09433 2.10368 2.08405 2.09545 2.08176 2.10065 2.10077 -3.13586 -1.04148 1.05160 -0.00432 3.13709 3.13944 -0.00234 0.00112 -3.14066 3.11783 1.03963 -1.08587 -0.02700 -2.10520 2.05249 -2.08687 2.08455 -0.00120 1.05785 -1.05392 -3.13968 3.13785 1.04887 -1.05565 1.00703 -1.08195 3.09672 -1.01396 -3.10293 1.07574 0.00077 -3.14063 2.11567 -1.02574 -2.11582 1.02596 3.14078 -0.00063 -0.00063 3.14115 -3.14073 0.00044 0.00070 -3.14132 0.00019 -3.14140 -3.14159 0.00001 -0.00032 3.14127 -3.14148 0.00011 0.00019 3.14153 -3.14141 -0.00007 -0.00012 -3.14146 3.14148 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000057 0.007580 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183854e-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 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 7 6 6 8 9 5 6 15 16 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.4747 1.4052 1.2753 1.3904 1.4742 1.4743 1.529 1.5327 1.1072 1.1072 1.1063 1.1063 1.4176 1.4176 1.1016 1.1064 1.1068 1.1065 1.1065 1.1008 1.4147 1.0938 1.4086 1.0945 1.412 1.096 1.4171 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 6 6 8 5 5 5 6 6 15 1 1 1 4 4 17 2 2 3 1 1 10 3 3 3 19 19 20 3 3 3 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 9 9 6 15 16 15 16 16 4 17 18 17 18 18 3 4 4 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 117.5494 122.707 119.2199 118.0728 110.6785 109.1574 109.2423 110.6983 110.686 106.265 105.4712 110.5151 110.5166 110.9732 111.0397 108.3313 122.1657 121.431 116.4029 124.3164 115.3487 120.3349 108.8831 111.9447 112.0214 107.7907 107.8097 108.2232 110.8075 110.8547 107.8561 108.8535 109.2271 109.2106 119.1699 121.2162 119.6139 119.7488 118.6901 121.5612 120.9453 119.059 119.9957 120.5266 119.407 120.0664 119.2745 120.3597 120.3658 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 5 5 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 10 11 2 4 2 4 19 20 21 19 20 21 22 23 24 22 23 24 1 17 18 1 17 18 1 17 18 2 3 2 3 2 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -179.7019 -59.6949 60.2109 -0.268 179.7292 179.7689 -0.0338 -0.0502 -179.8529 178.7007 59.6255 -62.1532 -1.4783 -120.5535 117.6678 -119.5835 119.439 -0.076 60.589 -60.3885 -179.9035 179.7843 60.0796 -60.4735 57.7074 -61.9973 177.4496 -58.0978 -177.8024 61.6444 0.1543 -180.0415 121.3239 -58.8718 -121.1143 58.69 179.9562 -0.0413 -0.0408 179.9616 -179.9516 0.0239 0.0457 -179.9789 0.0121 -179.9915 -179.9903 0.0061 -0.0217 179.9809 -179.9964 0.0061 0.0116 179.9943 -179.9848 -0.002 -0.0068 -179.9895 179.9907 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.90029 0.99805 1.30844 1.14565 0.18040 0.46533 0.33712 1.13241 0.85930 0.96631 0.84312 1.30593 1.04112 1.07190 0.45079 0.38293 0.21277 1.15920 0.83111 0.81929 0.68723 0.95071 1.19064 0.93315 0.06557 0.44711 0.06246 1.17421 0.81410 0.72446 0.65196 0.86459 0.93267 0.90287 0.07493 0.21864 0.14230 1.17440 0.81409 0.74643 0.64443 0.80419 0.98004 0.80470 0.06374 0.22371 0.06536 1.17449 0.81413 0.78878 0.21730 0.87257 0.74858 0.88817 0.02550 0.15727 0.06126 1.17443 0.81402 0.78108 0.26084 0.77489 0.80985 0.96756 -0.06168 0.19288 -0.10138 1.17425 0.81441 0.73441 0.69924 0.94873 0.95051 0.79064 0.20517 0.21950 0.08671 1.17425 0.81441 0.73151 0.70337 0.84548 0.94534 0.89608 0.14309 0.20220 0.18734 1.17427 0.81417 0.74756 0.50721 0.93118 0.80992 0.91993 0.04039 0.28000 0.14953 1.17432 0.81410 0.75046 0.53294 0.92690 0.79011 0.92548 0.06422 0.24685 0.17606 1.17439 0.81410 0.75506 0.52133 0.92001 0.75519 0.94164 0.00915 0.24038 0.09123 1.17440 0.81415 0.75767 0.49939 0.92765 0.75422 0.93594 0.01101 0.24376 0.07839 1.17435 0.81418 0.75226 0.51341 0.93986 0.78292 0.90933 0.15568 0.25089 -0.02836 0.50511 0.25289 0.50510 0.25300 0.51399 0.25511 0.51395 0.25508 0.51086 0.25175 0.51262 0.25323 0.51259 0.25324 0.51349 0.25905 0.51350 0.25906 0.49980 0.21757 0.51981 0.21782 0.51581 0.22977 0.51908 0.25463 0.51939 0.25276 0.52000 0.25017 -2.9107 -0.3131 2.1317 3.6213 -62.0351 -86.2919 -85.3919 1.5295 -8.1851 -0.2436 15.8712 -8.3856 -7.4856 1.5295 -8.1851 -0.2436 -47.6876 -28.9179 42.6152 -5.4016 -10.1183 23.2283 34.7243 -9.5237 6.1448 -3.3512 -4951.7929 -133.9233 -721.2780 -66.4303 -297.9734 -118.1858 11.3161 -335.0712 11.5389 -1051.6579 -1025.7585 -147.2448 -2.9794 -114.1503 -29.4621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211538 0.000000 4.874924 2.334031 0.000000 2.390788 2.452407 2.485567 0.000000 1.474749 2.759037 3.795002 1.529037 0.000000 3.771273 1.275288 1.390442 1.532746 2.518420 0.000000 1.405244 5.157620 6.170354 3.716146 2.463047 4.964585 0.000000 5.106231 3.687235 1.474156 2.871632 4.390033 2.514275 6.497782 0.000000 6.209454 2.796759 1.474317 3.855790 4.988844 2.471511 7.434795 2.528299 0.000000 2.496050 5.172570 6.661279 4.385524 2.889746 5.327043 1.417566 7.256696 7.754898 0.000000 2.385405 6.485884 7.249440 4.764288 3.736340 6.151840 1.417635 7.356088 8.594820 2.459489 0.000000 3.761223 6.515293 8.074332 5.790999 4.303626 6.733824 2.442528 8.659719 9.147784 1.414742 2.823120 0.000000 3.688243 7.589805 8.558780 6.077870 4.906294 7.395618 2.444485 8.738592 9.860908 2.832523 1.408593 2.441076 0.000000 4.234067 7.612429 8.931154 6.519424 5.144351 7.655584 2.831856 9.327768 10.117089 2.459583 2.453624 1.411973 1.417136 0.000000 2.598174 3.183136 2.784591 1.107237 2.162197 2.185168 3.937372 2.806488 4.186148 4.771028 4.803737 6.129085 6.151365 6.725477 0.000000 2.602756 3.181852 2.783120 1.107186 2.163255 2.184975 3.944318 2.803354 4.183636 4.776173 4.813481 6.136095 6.161957 6.734919 1.771594 0.000000 2.131264 2.710316 4.091711 2.184662 1.106289 2.779951 2.763181 4.850884 5.129015 2.846671 4.083296 4.197497 5.109814 5.166208 2.526480 3.092167 0.000000 2.131297 2.714702 4.094791 2.185514 1.106306 2.784146 2.766851 4.851581 5.132119 2.850321 4.088342 4.202923 5.116280 5.172857 3.091932 2.526417 1.793779 0.000000 6.207241 4.440573 2.106592 3.957901 5.464892 3.400028 7.599083 1.101581 2.537859 8.342366 8.445619 9.748811 9.832455 10.428857 3.861218 3.869187 5.875759 5.884018 0.000000 4.846149 4.064560 2.148551 2.842400 4.318589 2.858633 6.231348 1.106390 3.281223 7.087509 6.987017 8.461853 8.374591 9.040128 2.351601 2.940741 4.676897 5.004620 1.783914 0.000000 4.888602 4.075342 2.149806 2.878270 4.353071 2.876146 6.274485 1.106795 3.264391 7.125792 7.034629 8.502016 8.422435 9.084916 2.986305 2.384189 5.037941 4.703519 1.784458 1.793034 0.000000 6.833216 3.555671 2.134665 4.489541 5.664789 3.203810 8.075281 2.828341 1.106452 8.429130 9.199500 9.818363 10.478411 10.766052 4.576205 4.909536 5.677151 5.957349 2.567302 3.342863 3.773690 0.000000 6.832555 3.554023 2.135309 4.488258 5.663069 3.203518 8.075883 2.827652 1.106526 8.429099 9.201726 9.819582 10.481530 10.768714 4.911194 4.572097 5.952649 5.677720 2.584135 3.788493 3.311450 1.799976 0.000000 6.225841 2.277238 2.092995 4.022523 4.865712 2.496123 7.323704 3.434143 1.100797 7.441802 8.584902 8.792045 9.768108 9.869917 4.499524 4.497547 4.867174 4.871218 3.608490 4.106426 4.094777 1.799495 1.799371 0.000000 2.785786 4.387043 6.140073 4.101725 2.580609 4.759292 2.193865 6.929987 7.092360 1.093790 3.457377 2.174214 3.926222 3.444304 4.624531 4.626372 2.348107 2.348649 7.980373 6.860500 6.892783 7.784377 7.782656 6.661644 0.000000 2.563483 6.772343 7.180208 4.746651 4.035020 6.236599 2.167339 7.066216 8.596167 3.440714 1.094494 3.917376 2.189960 3.454511 4.636938 4.647263 4.515588 4.519909 8.123887 6.627992 6.677547 9.157842 9.160403 8.725433 4.350228 0.000000 4.657583 6.841621 8.619793 6.478782 4.953553 7.243519 3.432291 9.343325 9.574496 2.170002 3.919093 1.095988 3.437067 2.177650 6.886590 6.892546 4.714982 4.719903 10.413101 9.200974 9.238135 10.253911 10.254715 9.103747 2.487583 5.013292 0.000000 4.552903 8.590935 9.415970 6.931455 5.867414 8.314344 3.435015 9.473825 10.762051 3.928377 2.168164 3.436606 1.095867 2.182959 6.922426 6.934087 6.111939 6.118756 10.552867 9.058321 9.108052 11.358334 11.362321 10.730729 5.022088 2.519638 4.346766 0.000000 5.328756 8.623511 10.009172 7.608954 6.216862 8.719868 3.926836 10.422275 11.173837 3.451009 3.445703 2.180714 2.185434 1.094981 7.811976 7.821895 6.193088 6.200148 11.523282 10.129655 10.174821 11.823966 11.827168 10.892042 4.345742 4.362919 2.513333 2.519706 0.000000 2.3308186 0.2273161 0.2082194 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5754 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.256267052712 -632.228824835452 0.027442217259 -632.440519401677 -0.211694566225 -632.383339649778 0.057179751899 -632.509168680025 -0.125829030247 -632.532011785077 -0.022843105052 -632.532668130389 -0.000656345312 -632.532840204248 -0.000172073859 -632.532848086616 -0.000007882369 -632.532857182859 -0.000009096243 -632.532856537980 0.000000644879 -632.532857553431 -0.000001015451 -632.532857567048 -0.000000013617 -632.532857590271 -0.000000023223 -632.532857593277 -0.000000003006 -632.532857593335 -0.000000000058 -632.532857593363 -0.000000000028 -632.532857593343 0.000000000020 -632.532857593 18 6.299200387926e+02 -3.146288390785e+03 1.048212047881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14513921e+00 -1.23171162e-01 8.38669494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010980766 -0.000824076 0.003903133 0.020850533 0.006261368 -0.067200937 -0.012534912 -0.001089219 0.005126448 -0.000364282 -0.000364355 0.004119472 -0.001384087 -0.000785276 0.008779890 -0.025037136 -0.005021003 0.050217772 -0.000419902 -0.000964156 0.012505954 0.003337488 0.000340835 -0.000711333 0.006105533 0.000960454 -0.006689008 -0.002331198 0.000192222 -0.004043014 0.001787091 0.000272623 -0.002384291 0.005070121 0.000992472 -0.009477166 0.007705863 -0.000368792 0.009251249 0.010522181 0.000521222 -0.000426472 0.001028674 -0.001060613 -0.002789609 0.000862829 0.001588097 -0.002595801 -0.002817024 -0.000361983 -0.003725500 -0.002868004 0.000700522 -0.003638023 0.000610917 0.000313436 -0.003507081 0.000631901 0.000599422 0.002195884 0.000680740 -0.001059454 0.002173230 -0.002361838 0.001884826 0.001947142 -0.002172616 -0.002461562 0.001583980 0.001420688 -0.000521070 0.007326918 -0.004044256 0.000179522 -0.004812280 -0.003522154 -0.000462345 0.003638617 0.001807811 0.000382029 -0.003549104 0.002422900 -0.000168703 0.003489449 0.005992905 0.000323558 -0.000709520 0.067200937 0.010473957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.540817031718 -632.540832618814 -0.000015587097 -632.540831516260 0.000001102554 -632.540832788179 -0.000001271919 -632.540832803607 -0.000000015427 -632.540832809913 -0.000000006306 -632.540832810078 -0.000000000166 -632.540832810101 -0.000000000023 -632.540832810093 0.000000000009 -632.540832810 9 6.293833749847e+02 -3.130413223603e+03 1.040592654256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784790 -18.728797 -14.038402 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85936 0.94300 0.90905 0.98172 1.30943 1.13993 0.19445 0.46850 0.34429 1.13251 0.85922 0.96978 0.86712 1.29073 1.04136 1.04611 0.45620 0.39936 0.23890 1.15919 0.83112 0.82023 0.68186 0.95445 1.18220 0.93845 0.06490 0.43951 0.06186 1.17421 0.81411 0.72413 0.65248 0.86294 0.93376 0.89939 0.07090 0.21803 0.14134 1.17440 0.81411 0.74423 0.64352 0.80131 0.97951 0.80363 0.05947 0.21739 0.07211 1.17457 0.81417 0.78750 0.24323 0.85988 0.73713 0.87499 0.03252 0.16780 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C C C C C C C C H H H H H H H H H H H H H H H -0.282065 -0.301298 -0.133775 -0.491297 -0.309679 0.250225 0.376262 -0.619156 -0.637378 -0.352279 -0.386262 -0.225257 -0.198269 -0.258157 0.239823 0.240082 0.229749 0.229467 0.237134 0.236868 0.236921 0.226910 0.227009 0.285640 0.258007 0.246391 0.223103 0.225011 0.226269 0.00000 -1.28450978e+00 -1.29942046e-01 8.75247978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2649 -0.3303 2.2247 3.9646 -58.9598 -86.7299 -86.1600 1.6709 -8.1891 -0.1717 18.3235 -9.4467 -8.8768 1.6709 -8.1891 -0.1717 -57.5790 -29.1900 41.7707 -7.0725 -9.4719 22.4979 34.8510 -9.4718 5.8186 -3.3328 -4965.8792 -135.0749 -738.4916 -64.7883 -303.4755 -121.1715 10.9080 -350.0712 11.3944 -1072.0687 -1042.2103 -150.4952 -2.9976 -119.6546 -29.8885 0 -632.5408328 4.413E-9 9.604E-5 13.6230523,-7.0233788,-6.5996735,1.242298,-6.088422,-0.1276632 C01 [X(C11H15N1O2)] -1.2845098 -0.129942 0.875248 @ 0.000001166 -0.000000851 0.000004289 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0.000022322 0.000034471 0.000004258 -0.000005673 178.12319999999994 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281329 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11483.inp" -scrdir="/scratch/" chk=000281329-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 000281329 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000551 0.000106 0.031666 0.012389 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.437664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.8963491548 170 396 170 52 52 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211538 0.000000 4.874924 2.334031 0.000000 2.390788 2.452407 2.485567 0.000000 1.474749 2.759037 3.795002 1.529036 0.000000 3.771273 1.275288 1.390442 1.532746 2.518420 0.000000 1.405244 5.157621 6.170355 3.716147 2.463048 4.964585 0.000000 5.106231 3.687235 1.474156 2.871631 4.390032 2.514275 6.497782 0.000000 6.209454 2.796758 1.474317 3.855790 4.988844 2.471511 7.434796 2.528299 0.000000 2.496050 5.172570 6.661280 4.385524 2.889747 5.327043 1.417567 7.256697 7.754898 0.000000 2.385405 6.485884 7.249441 4.764289 3.736340 6.151840 1.417634 7.356088 8.594820 2.459490 0.000000 3.761223 6.515294 8.074332 5.790999 4.303627 6.733824 2.442528 8.659719 9.147784 1.414741 2.823119 0.000000 3.688243 7.589806 8.558781 6.077871 4.906294 7.395619 2.444485 8.738593 9.860908 2.832524 1.408593 2.441076 0.000000 4.234067 7.612429 8.931154 6.519424 5.144351 7.655584 2.831855 9.327767 10.117089 2.459582 2.453623 1.411972 1.417136 0.000000 2.598174 3.183136 2.784592 1.107236 2.162196 2.185168 3.937372 2.806489 4.186148 4.771028 4.803737 6.129085 6.151365 6.725476 0.000000 2.602756 3.181852 2.783121 1.107187 2.163255 2.184975 3.944318 2.803354 4.183637 4.776173 4.813481 6.136095 6.161958 6.734918 1.771595 0.000000 2.131264 2.710316 4.091712 2.184663 1.106289 2.779952 2.763181 4.850884 5.129015 2.846671 4.083296 4.197496 5.109814 5.166207 2.526480 3.092168 0.000000 2.131296 2.714703 4.094791 2.185515 1.106306 2.784147 2.766851 4.851581 5.132120 2.850321 4.088342 4.202922 5.116280 5.172856 3.091931 2.526417 1.793779 0.000000 6.207240 4.440573 2.106592 3.957900 5.464891 3.400027 7.599084 1.101580 2.537859 8.342365 8.445619 9.748811 9.832455 10.428856 3.861218 3.869187 5.875759 5.884018 0.000000 4.846149 4.064560 2.148552 2.842399 4.318588 2.858632 6.231348 1.106390 3.281223 7.087509 6.987017 8.461853 8.374591 9.040127 2.351602 2.940741 4.676897 5.004620 1.783914 0.000000 4.888602 4.075341 2.149806 2.878270 4.353070 2.876145 6.274485 1.106794 3.264391 7.125793 7.034629 8.502016 8.422435 9.084915 2.986306 2.384188 5.037941 4.703519 1.784457 1.793034 0.000000 6.833216 3.555671 2.134664 4.489541 5.664788 3.203810 8.075281 2.828341 1.106452 8.429130 9.199501 9.818363 10.478412 10.766052 4.576206 4.909536 5.677151 5.957349 2.567302 3.342864 3.773690 0.000000 6.832555 3.554024 2.135308 4.488258 5.663069 3.203518 8.075884 2.827652 1.106526 8.429099 9.201726 9.819583 10.481531 10.768714 4.911194 4.572098 5.952650 5.677721 2.584134 3.788493 3.311450 1.799976 0.000000 6.225841 2.277238 2.092995 4.022523 4.865711 2.496123 7.323705 3.434143 1.100797 7.441802 8.584902 8.792044 9.768108 9.869916 4.499524 4.497548 4.867174 4.871219 3.608490 4.106426 4.094776 1.799495 1.799371 0.000000 2.785786 4.387043 6.140073 4.101725 2.580610 4.759293 2.193865 6.929987 7.092360 1.093789 3.457377 2.174213 3.926222 3.444303 4.624531 4.626373 2.348107 2.348648 7.980372 6.860500 6.892783 7.784377 7.782657 6.661644 0.000000 2.563482 6.772342 7.180209 4.746651 4.035020 6.236599 2.167338 7.066216 8.596167 3.440714 1.094494 3.917376 2.189960 3.454511 4.636938 4.647263 4.515588 4.519908 8.123887 6.627992 6.677547 9.157842 9.160403 8.725433 4.350227 0.000000 4.657583 6.841621 8.619793 6.478783 4.953554 7.243520 3.432291 9.343325 9.574496 2.170001 3.919092 1.095988 3.437067 2.177650 6.886590 6.892546 4.714981 4.719902 10.413100 9.200974 9.238135 10.253912 10.254716 9.103746 2.487583 5.013292 0.000000 4.552903 8.590935 9.415971 6.931455 5.867414 8.314344 3.435015 9.473825 10.762051 3.928377 2.168163 3.436606 1.095867 2.182959 6.922426 6.934087 6.111938 6.118755 10.552866 9.058321 9.108052 11.358334 11.362322 10.730728 5.022088 2.519638 4.346766 0.000000 5.328756 8.623510 10.009172 7.608954 6.216863 8.719868 3.926836 10.422274 11.173837 3.451009 3.445702 2.180714 2.185434 1.094981 7.811975 7.821895 6.193088 6.200147 11.523282 10.129655 10.174820 11.823966 11.827168 10.892041 4.345741 4.362919 2.513332 2.519706 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,9,14,12,13,10,11,4,5,7,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s3;s3;s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3308184 0.2273161 0.2082194 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= 6555 NPrTT= 33235 LenC2= 5754 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.268868417711 -632.196413184522 0.072455233189 -632.440845432727 -0.244432248205 -632.402531065663 0.038314367064 -632.500798773894 -0.098267708231 -632.539812335783 -0.039013561889 -632.540578525550 -0.000766189767 -632.540758124203 -0.000179598652 -632.540773069120 -0.000014944917 -632.540775544029 -0.000002474910 -632.540869979222 -0.000094435192 -632.540870169975 -0.000000190753 -632.540870121859 0.000000048116 -632.540870262036 -0.000000140176 -632.540870278637 -0.000000016601 -632.540870279019 -0.000000000382 -632.540870279104 -0.000000000085 -632.540870279130 -0.000000000026 -632.540870279 18 6.293832075059e+02 -3.130412718157e+03 1.040592291218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148999. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.76D+02 8.12D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 9.21D+01 1.98D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 3.73D-01 7.17D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 9.46D-05 1.19D-03. 53 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.63D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.29D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 4.20D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.060 -5.476 131.449 -0.219 -0.013 71.047 292.413 -22.545 273.235 -0.544 -0.104 110.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1095.700S 2018-03-23T18:33:08.000+01:00 -18.78479 -18.72880 -14.03840 -9.99938 -9.95804 -9.94971 -9.94373 -9.92674 -9.91416 -9.90274 -9.90219 -9.89970 -9.89710 -9.89536 -0.96069 -0.94250 -0.85597 -0.76762 -0.71838 -0.67274 -0.66908 -0.66013 -0.63632 -0.58201 -0.54173 -0.52459 -0.49262 -0.48263 -0.44785 -0.44472 -0.43213 -0.42042 -0.41556 -0.40823 -0.38873 -0.37268 -0.37116 -0.36499 -0.36233 -0.35267 -0.34690 -0.33137 -0.32536 -0.31528 -0.30621 -0.30496 -0.27497 -0.26891 -0.22108 -0.20557 -0.20132 -0.18744 -0.03238 -0.02288 -0.01847 0.05845 0.06423 0.07301 0.08193 0.10018 0.10681 0.10927 0.12194 0.12389 0.13824 0.13999 0.14706 0.15022 0.15974 0.16222 0.16366 0.17139 0.17863 0.18554 0.19962 0.20812 0.21476 0.22402 0.23598 0.24366 0.24700 0.26524 0.26818 0.27808 0.28096 0.28556 0.29174 0.29412 0.30879 0.31759 0.31860 0.34118 0.34943 0.35858 0.36810 0.37340 0.37747 0.37999 0.40375 0.40667 0.41817 0.42323 0.42361 0.43655 0.44430 0.46546 0.47134 0.47459 0.48710 0.49493 0.50724 0.52226 0.55650 0.60704 0.61905 0.62550 0.63227 0.63650 0.66067 0.67131 0.70087 0.71738 0.80214 0.81633 0.83137 0.83397 0.87129 0.88499 0.90554 0.91291 0.91791 0.93120 0.94763 0.98450 0.98968 1.00407 1.01625 1.03559 1.05482 1.06515 1.08478 1.11819 1.12449 1.12587 1.16179 1.16729 1.18435 1.18985 1.27252 1.29764 1.32275 1.40636 1.47486 1.50946 1.67208 1.81452 22.28599 22.42124 22.51650 22.53577 22.55022 22.55905 22.56460 22.63651 22.66254 22.68044 22.77618 31.50051 41.55253 41.57596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282016 -0.301297 -0.133788 -0.491225 -0.309683 0.250178 0.376074 -0.619167 -0.637321 -0.352191 -0.386249 -0.225219 -0.198313 -0.258122 0.239803 0.240073 0.229760 0.229465 0.237132 0.236853 0.236914 0.226905 0.227004 0.285615 0.257996 0.246406 0.223119 0.225028 0.226266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.282016 -0.301297 -0.133788 -0.011349 0.149542 0.250178 0.376074 0.091733 0.102203 -0.094195 -0.139844 -0.002100 0.026714 -0.031856 0.00000 -1.16868302e+00 1.03296407e+00 -1.20001433e-03 1.90059687e+02 -5.47591310e+00 1.31449220e+02 -2.19186274e-01 -1.34639279e-02 7.10471391e+01 -120.9474 -1.4975 -0.0002 0.0004 0.0005 7.4041 13.6672 30.0106 37.5145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -120.9363 29.0767 37.4893 60.6711 82.7442 132.1461 139.4193 156.0588 166.1482 214.1369 233.8100 240.3485 322.0917 384.2627 413.1275 424.4653 497.6136 504.2145 558.3514 567.5542 607.6233 611.1899 692.8146 757.0753 758.9017 817.1492 822.1916 832.6918 891.2100 954.5011 962.0092 974.6630 981.6006 986.5606 1023.3884 1048.7574 1053.4842 1083.3062 1089.6618 1094.4627 1134.1836 1143.6167 1164.5362 1166.5995 1180.1224 1221.0211 1250.8403 1278.3823 1282.8370 1315.2081 1364.4173 1387.2655 1394.3006 1415.1797 1441.9002 1444.1952 1449.5932 1473.6328 1475.5064 1480.5452 1485.6063 1491.3913 1492.3557 1588.2849 1592.5175 1612.7511 2966.9341 2973.6080 2987.8035 2994.1127 3037.0881 3043.3148 3049.3014 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