Gaussian 09 GINC-KIMIK2065 CBGUSER 000290544 EM64L-G09RevD.01 12-Apr-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:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8344.inp" -scrdir="/scratch/" chk=000290544.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 000290544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 13 13 13 14 14 14 10 13 11 14 12 5 6 12 15 7 16 17 7 8 9 10 18 11 19 11 20 21 22 23 24 25 1.3911 1.4561 1.3851 1.4552 1.1551 1.5872 1.5203 1.4499 1.1134 1.5087 1.096 1.0978 1.4317 1.3668 1.3674 1.422 1.0867 1.4241 1.086 1.4064 1.0933 1.0951 1.0954 1.0953 1.0964 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 12 4 4 4 7 7 16 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 2 2 9 1 1 1 20 20 21 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 14 6 12 15 12 15 15 7 16 17 16 17 17 7 8 8 6 9 9 10 18 18 11 19 19 8 11 11 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 113.3842 114.9972 86.8477 114.9123 113.3058 115.6693 113.6345 110.711 87.2579 114.3022 114.7966 115.7443 115.177 108.5284 92.6992 144.3068 122.994 93.1743 144.2709 122.5523 115.1843 124.7337 120.0817 115.3758 124.674 119.9495 115.8024 122.0698 121.9958 114.5574 123.3919 121.8656 109.4187 102.1563 110.4262 111.3155 111.3785 111.7677 102.0503 111.1585 108.8321 111.7186 111.4318 111.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 3 3 12 12 4 4 20 20 -1 -2 180.2827 estimate D2E/DX2|estimate D2E/DX2 180.1447 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 13 13 10 10 10 14 14 11 11 11 6 6 6 12 12 12 15 15 15 5 5 12 12 15 15 4 4 16 16 17 17 4 4 8 8 4 4 7 7 5 5 6 6 6 6 18 18 7 7 19 19 1 1 8 8 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 11 20 21 22 9 10 23 24 25 7 16 17 7 16 17 7 16 17 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 18 10 18 11 19 11 19 1 11 1 11 2 10 2 10 2 9 2 9 112.5034 -71.5962 -65.6458 176.3065 57.2923 125.8297 -59.0396 171.6908 52.4578 -70.4328 -1.0347 -118.1323 115.5188 -117.9557 124.9467 -1.4023 113.3873 -3.7102 -130.0592 1.0904 -178.8396 117.2959 -62.6341 -113.015 67.055 1.0988 -178.2579 116.8415 -62.5153 -115.0971 65.5462 -1.1471 178.4073 178.8042 -1.6414 -179.3014 0.9061 0.782 -179.0105 179.92 -0.3564 0.682 -179.5944 176.7962 0.8925 -3.4008 -179.3045 176.1966 0.9834 -3.5411 -178.7543 7.7273 -177.4885 -176.6253 -1.841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5264 LenP2D= 18210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.22D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.00818 0.00885 0.01200 0.01303 0.01420 0.01906 0.01929 0.02074 0.02194 0.02241 0.02268 0.03349 0.04128 0.05106 0.05567 0.05790 0.06727 0.07097 0.07336 0.07820 0.08900 0.10057 0.10116 0.10521 0.10665 0.10691 0.14035 0.15867 0.15998 0.16000 0.16014 0.16100 0.16232 0.17671 0.18380 0.22311 0.23411 0.23648 0.24153 0.24976 0.25003 0.26286 0.28642 0.29932 0.31271 0.32270 0.33984 0.34084 0.34143 0.34195 0.34222 0.34313 0.34342 0.34434 0.35222 0.35351 0.37098 0.37474 0.37998 0.39776 0.40014 0.40476 0.44849 0.46617 0.49611 0.50340 0.53331 1.20910 RFO step: Lambda=-9.88032425D-08. 1 2 0.00070949 0.00000046 0.00000031 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67437 2.80371 2.67285 2.80264 2.25664 3.04808 2.92407 2.77180 2.08943 2.90103 2.08489 2.08374 2.66879 2.64414 2.64730 2.68310 2.06664 2.68426 2.06703 2.71071 2.09049 2.07959 2.08755 2.07958 2.08711 2.09089 1.99997 2.00602 1.50275 2.02973 1.95773 2.05777 1.98430 1.90565 1.50788 1.98348 1.97927 2.04007 2.01741 1.90940 1.62992 2.50465 2.14860 1.64128 2.51411 2.12778 2.02050 2.17969 2.08282 2.02834 2.17689 2.07795 2.05305 2.11055 2.11890 2.05000 2.11126 2.12078 1.91964 1.83849 1.93476 1.91877 1.91935 1.93148 1.83783 1.93650 1.91873 1.93179 1.91839 1.91921 3.13718 3.13256 2.01673 -1.16416 -1.09152 3.12476 1.03489 2.05508 -1.13738 3.11090 1.02012 -1.10665 -0.03411 -2.09089 1.99708 -2.11642 2.10999 -0.08523 1.95600 -0.10078 -2.29599 0.03707 -3.10930 2.09301 -1.05336 -1.92691 1.20990 0.03738 -3.09737 2.04011 -1.09463 -1.95709 1.19135 -0.03896 3.09790 3.10603 -0.04030 -3.12038 0.04136 0.01551 -3.10593 -3.13403 0.01291 0.01561 -3.12064 3.13322 0.03113 -0.02733 -3.12943 3.12114 0.03071 -0.02547 -3.11591 0.03788 3.12653 3.13868 -0.05586 0.00003 0.00000 0.00009 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00003 0.00007 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00007 0.00001 0.00005 -0.00001 0.00003 -0.00011 0.00002 0.00001 0.00007 -0.00001 0.00007 -0.00010 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00006 0.00001 0.00003 -0.00004 -0.00005 0.00007 -0.00004 0.00003 -0.00006 0.00003 -0.00007 0.00005 -0.00002 0.00002 -0.00002 0.00004 0.00014 -0.00003 -0.00004 -0.00001 0.00000 -0.00005 -0.00009 -0.00009 0.00075 0.00019 0.00000 -0.00001 -0.00008 -0.00036 -0.00038 0.00038 0.00032 0.00044 0.00018 0.00008 0.00007 0.00012 0.00003 0.00002 0.00006 -0.00003 -0.00004 -0.00019 -0.00012 -0.00013 -0.00005 -0.00018 -0.00011 -0.00020 -0.00009 -0.00010 0.00001 -0.00017 -0.00007 0.00021 0.00013 0.00015 0.00008 -0.00016 -0.00006 -0.00007 0.00003 -0.00032 -0.00003 -0.00019 0.00009 -0.00037 0.00019 -0.00046 0.00010 0.00030 0.00031 0.00003 0.00004 0.00027 0.00026 -0.00031 -0.00032 0.00000 -0.00001 0.00016 -0.00004 0.00000 -0.00012 0.00001 0.00009 0.00002 -0.00006 -0.00001 -0.00004 -0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00002 0.00015 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00026 -0.00018 0.00004 0.00006 0.00005 -0.00008 0.00008 -0.00010 0.00001 0.00000 -0.00005 -0.00007 0.00002 0.00007 -0.00005 -0.00003 0.00008 0.00003 0.00003 -0.00006 0.00003 0.00011 -0.00015 0.00001 0.00013 -0.00014 -0.00014 0.00027 -0.00012 -0.00006 0.00003 0.00007 0.00004 0.00003 0.00019 -0.00010 -0.00007 -0.00008 0.00001 0.00010 0.00009 -0.00013 -0.00008 0.00000 0.00022 -0.00010 0.00080 0.00119 -0.00102 -0.00094 -0.00096 -0.00032 0.00035 -0.00072 -0.00063 -0.00077 0.00034 0.00042 0.00036 0.00040 0.00048 0.00042 0.00044 0.00052 0.00046 -0.00037 -0.00013 -0.00030 -0.00006 -0.00046 -0.00022 -0.00037 -0.00004 -0.00038 -0.00005 -0.00032 0.00001 0.00039 0.00016 0.00022 -0.00001 -0.00033 -0.00005 -0.00005 0.00023 -0.00024 -0.00013 0.00014 0.00026 0.00035 -0.00004 0.00010 -0.00030 0.00044 -0.00023 0.00034 -0.00034 -0.00090 -0.00021 -0.00051 0.00019 -0.00009 -0.00004 0.00024 -0.00002 0.00003 -0.00018 0.00002 0.00010 0.00000 -0.00006 0.00000 -0.00005 -0.00001 -0.00005 0.00001 0.00006 -0.00003 -0.00003 -0.00003 0.00009 -0.00001 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00039 -0.00026 0.00005 0.00010 0.00005 -0.00005 -0.00004 -0.00008 0.00002 0.00007 -0.00007 0.00000 -0.00008 0.00005 -0.00006 -0.00002 0.00009 0.00003 0.00006 -0.00009 0.00004 0.00015 -0.00020 0.00001 0.00016 -0.00018 -0.00019 0.00034 -0.00016 -0.00003 -0.00003 0.00010 -0.00002 0.00007 0.00017 -0.00008 -0.00009 -0.00004 0.00016 0.00007 0.00005 -0.00014 -0.00008 -0.00005 0.00013 -0.00019 0.00156 0.00138 -0.00102 -0.00095 -0.00103 -0.00069 -0.00003 -0.00035 -0.00031 -0.00033 0.00052 0.00050 0.00043 0.00052 0.00051 0.00044 0.00051 0.00049 0.00042 -0.00056 -0.00025 -0.00043 -0.00011 -0.00064 -0.00033 -0.00057 -0.00013 -0.00047 -0.00004 -0.00049 -0.00006 0.00059 0.00029 0.00037 0.00007 -0.00049 -0.00011 -0.00012 0.00026 -0.00056 -0.00016 -0.00005 0.00035 -0.00002 0.00015 -0.00037 -0.00020 0.00074 0.00008 0.00037 -0.00029 -0.00064 0.00005 -0.00082 -0.00014 2.67428 2.80367 2.67309 2.80262 2.25667 3.04790 2.92409 2.77190 2.08943 2.90097 2.08490 2.08369 2.66878 2.64409 2.64731 2.68316 2.06661 2.68423 2.06700 2.71080 2.09048 2.07957 2.08749 2.07956 2.08711 2.09088 2.00036 2.00577 1.50280 2.02984 1.95778 2.05772 1.98427 1.90557 1.50791 1.98355 1.97920 2.04006 2.01733 1.90945 1.62986 2.50463 2.14869 1.64131 2.51417 2.12770 2.02055 2.17984 2.08262 2.02835 2.17705 2.07778 2.05286 2.11089 2.11874 2.04996 2.11122 2.12087 1.91961 1.83856 1.93493 1.91869 1.91926 1.93144 1.83799 1.93657 1.91878 1.93165 1.91831 1.91917 3.13731 3.13237 2.01829 -1.16278 -1.09254 3.12381 1.03385 2.05439 -1.13741 3.11055 1.01981 -1.10698 -0.03359 -2.09039 1.99751 -2.11590 2.11049 -0.08479 1.95651 -0.10029 -2.29557 0.03651 -3.10955 2.09259 -1.05347 -1.92755 1.20958 0.03681 -3.09750 2.03964 -1.09467 -1.95758 1.19129 -0.03836 3.09819 3.10640 -0.04023 -3.12087 0.04125 0.01539 -3.10567 -3.13459 0.01275 0.01556 -3.12029 3.13321 0.03128 -0.02770 -3.12963 3.12189 0.03080 -0.02511 -3.11620 0.03724 3.12657 3.13786 -0.05599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.002888 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 13 13 13 14 14 14 10 13 11 14 12 5 6 12 15 7 16 17 7 8 9 10 18 11 19 11 20 21 22 23 24 25 1.4152 1.4837 1.4144 1.4831 1.1942 1.613 1.5473 1.4668 1.1057 1.5352 1.1033 1.1027 1.4123 1.3992 1.4009 1.4198 1.0936 1.4204 1.0938 1.4344 1.1062 1.1005 1.1047 1.1005 1.1045 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 5 5 5 6 6 12 4 4 4 7 7 16 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 2 2 9 1 1 1 20 20 21 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 14 6 12 15 12 15 15 7 16 17 16 17 17 7 8 8 6 9 9 10 18 18 11 19 19 8 11 11 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 114.5898 114.9367 86.1011 116.295 112.1697 117.9015 113.6923 109.1857 86.3953 113.6451 113.4038 116.8872 115.5893 109.4008 93.3876 143.5059 123.106 94.0382 144.0479 121.9129 115.7663 124.887 119.3368 116.2151 124.7264 119.0579 117.6309 120.9256 121.4041 117.4561 120.9661 121.5116 109.9871 105.3376 110.8537 109.9376 109.9708 110.6654 105.2999 110.9534 109.9351 110.6832 109.9158 109.9629 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 3 12 4 20 -1 179.7473 -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 13 13 10 10 10 14 14 11 11 11 6 6 6 12 12 12 15 15 15 5 5 12 12 15 15 4 4 16 16 17 17 4 4 8 8 4 4 7 7 5 5 6 6 6 6 18 18 7 7 19 19 1 1 8 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 13 13 13 11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 11 20 21 22 9 10 23 24 25 7 16 17 7 16 17 7 16 17 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 18 10 18 11 19 11 19 1 11 1 11 2 10 2 10 2 9 2 115.5503 -66.7012 -62.5393 179.0356 59.2947 117.7473 -65.1671 178.2415 58.4487 -63.4065 -1.9544 -119.7992 114.4244 -121.2619 120.8933 -4.8831 112.0708 -5.774 -131.5505 2.124 -178.1498 119.9209 -60.3529 -110.4038 69.3224 2.1418 -177.466 116.8899 -62.7179 -112.1329 68.2593 -2.2321 177.4966 177.9623 -2.309 -178.7848 2.3698 0.8889 -177.9566 -179.5665 0.7397 0.8944 -178.7994 179.5206 1.7835 -1.5658 -179.3029 178.8284 1.7596 -1.4596 -178.5284 2.1703 179.1368 179.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911605 0.000000 6.516883 7.288066 0.000000 5.091214 5.511219 2.605031 0.000000 5.516781 5.064258 3.576751 1.587170 0.000000 3.605460 4.132063 3.541857 1.520334 2.136619 0.000000 4.142960 3.592402 4.246788 2.136861 1.508701 1.431695 0.000000 2.383116 3.756985 4.310705 2.748642 3.484550 1.366835 2.459520 0.000000 3.754035 2.363489 5.468539 3.485288 2.737740 2.454822 1.367368 2.911938 0.000000 1.391083 2.457727 5.514753 3.874062 4.145694 2.354676 2.752970 1.422005 2.474020 0.000000 2.447553 1.385059 5.997622 4.151648 3.867117 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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 1.13228 0.85944 0.93787 0.91278 1.17488 1.16796 1.10630 0.33094 0.32987 0.34530 1.13228 0.85943 0.93909 0.90659 0.97716 1.33842 1.13458 0.15498 0.46843 0.37471 1.16034 0.82967 0.94715 0.72285 0.93469 0.92138 0.89322 0.18821 0.19236 0.19556 1.17426 0.81406 0.72724 0.61372 0.87663 0.85890 0.92398 0.03496 0.05524 0.17223 1.17428 0.81415 0.72906 0.65931 0.86843 0.87364 0.92524 0.12967 0.15942 0.23406 1.17435 0.81388 0.75264 0.40806 0.87121 0.91086 0.82398 -0.04499 -0.09573 0.12914 1.17436 0.81390 0.75625 0.38808 0.91505 0.88171 0.80622 -0.08051 -0.08132 0.12201 1.17432 0.81397 0.74904 0.56341 0.90419 0.93074 0.81022 0.16691 0.21915 0.23794 1.17431 0.81399 0.74795 0.56317 0.91945 0.91067 0.81803 0.15691 0.22322 0.23684 1.17436 0.81395 0.76378 0.32713 0.85007 0.84351 0.86954 -0.03344 0.00340 0.16726 1.17438 0.81393 0.76693 0.33041 0.79919 0.91401 0.84474 -0.02571 0.00163 0.16399 1.17459 0.81372 0.78382 0.30033 0.86165 0.85611 0.83286 0.17607 0.18018 0.19510 1.17434 0.81427 0.74920 0.68872 0.92835 0.91532 0.80402 0.18657 0.16213 0.11345 1.17433 0.81428 0.74870 0.69242 0.80294 0.98908 0.85873 0.12135 0.19740 0.14316 0.50387 0.21426 0.51388 0.23777 0.51151 0.22854 0.51297 0.20427 0.51384 0.20876 0.51778 0.25321 0.51655 0.25183 0.51516 0.23518 0.51659 0.25404 0.51195 0.22554 0.51824 0.25722 -3.4405 -2.0662 1.4730 4.2751 -88.5993 -76.9747 -83.1373 -12.4801 7.1562 -1.1207 -5.6955 5.9291 -0.2336 -12.4801 7.1562 -1.1207 -130.3497 4.3263 -1.5533 -13.4311 -40.2636 29.0801 9.6760 0.1411 -3.4151 18.2387 -3344.2758 -815.4518 -237.0066 -163.2343 96.1331 -9.6995 -17.9501 -8.6120 -22.4390 -666.5624 -561.6920 -181.1892 1.4482 12.6638 4.9180 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:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889884 0.000000 6.671769 7.521279 0.000000 5.185834 5.612004 2.660902 0.000000 5.614328 5.178516 3.668522 1.612976 0.000000 3.677738 4.190360 3.648806 1.547349 2.157907 0.000000 4.204706 3.681403 4.365682 2.155699 1.535159 1.412264 0.000000 2.425398 3.781642 4.429496 2.798784 3.539160 1.399218 2.472026 0.000000 3.783467 2.422994 5.633975 3.536495 2.793037 2.459411 1.400892 2.917493 0.000000 1.415216 2.479124 5.657508 3.932527 4.214177 2.387665 2.789491 1.419834 2.491035 0.000000 2.479326 1.414412 6.171544 4.213397 3.928536 2.776023 2.395457 2.489190 1.420449 1.434446 0.000000 5.905187 6.603597 1.194161 1.466771 2.617104 2.582604 3.295490 3.547637 4.624933 4.780215 5.219308 0.000000 1.483658 3.103297 7.253813 6.121699 6.429685 4.631505 5.008397 3.479684 4.421903 2.439575 3.113323 6.641029 0.000000 3.082010 1.483095 8.543080 6.445661 6.138506 5.009345 4.657592 4.422396 3.498108 3.106142 2.443151 7.560356 3.516496 0.000000 5.645355 6.208091 3.203114 1.105677 2.273801 2.234222 2.883389 3.291677 4.200015 4.472605 4.824447 2.107101 6.752192 6.843208 0.000000 6.315038 5.683589 4.430653 2.290496 1.103279 2.959538 2.259612 4.304172 3.307548 4.922492 4.521145 3.381374 7.241427 6.489953 2.474854 0.000000 6.246645 5.665928 3.506024 2.287029 1.102669 2.912926 2.243850 4.236876 3.309598 4.861524 4.500336 2.719462 6.865510 6.789546 3.088529 1.800366 0.000000 2.629380 4.652804 4.440874 3.268965 4.346949 2.214555 3.484749 1.093620 4.010506 2.175652 3.471147 3.729945 3.661550 5.143616 3.598649 5.102182 5.017974 0.000000 4.650786 2.621107 6.406584 4.347140 3.266742 3.475097 2.214668 4.010580 1.093824 3.470646 2.173335 5.421770 5.140698 3.683190 4.986250 3.574965 3.607984 5.103122 0.000000 2.132373 3.768555 6.637960 5.894062 6.299139 4.520058 5.008511 3.434283 4.631588 2.740216 3.520730 6.177490 1.106239 4.454725 6.621026 7.220311 6.606148 3.504645 5.404579 0.000000 2.067852 3.900704 8.126129 7.042225 7.445732 5.560377 6.024135 4.305316 5.433922 3.331696 4.071175 7.545464 1.100472 3.971652 7.593516 8.228918 7.925093 4.294036 6.135476 1.806946 0.000000 2.142069 2.427371 7.691777 6.423954 6.456508 4.918731 4.982743 3.978294 4.132788 2.728595 2.855378 7.030274 1.104684 2.988817 7.117807 7.229205 6.826842 4.406692 4.648620 1.810760 1.813674 0.000000 3.879214 2.066862 9.487395 7.457145 7.054056 6.020075 5.580509 5.431183 4.319042 4.062819 3.333038 8.536159 3.971288 1.100464 7.900319 7.402806 7.624871 6.135041 4.310436 4.936577 4.283957 3.243218 0.000000 2.396526 2.142642 8.470564 6.470375 6.438132 4.981852 4.943127 4.129290 3.992521 2.842917 2.728920 7.524160 2.976289 1.104453 6.806509 6.852779 7.153434 4.648324 4.423804 4.006662 3.232934 2.753632 1.813671 0.000000 3.747185 2.131386 8.651523 6.334013 5.933834 5.027002 4.565998 4.641992 3.470970 3.518336 2.750958 7.585517 4.454855 1.106452 6.597047 6.101135 6.675725 5.415926 3.550435 5.349581 4.934357 4.021330 1.806872 1.810656 0.000000 1.4213659 0.4003829 0.3352386 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= 158 158 159 159 159 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5245 LenP2D= 18055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.43D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.869052406732 -629.902194978831 -0.033142572099 -629.982368766156 -0.080173787325 -629.718672104352 0.263696661804 -630.017998626870 -0.299326522518 -630.041793371990 -0.023794745121 -630.042150380330 -0.000357008339 -630.042196502634 -0.000046122305 -630.042199162363 -0.000002659729 -630.042243058076 -0.000043895713 -630.042242779728 0.000000278348 -630.042243283320 -0.000000503592 -630.042243364893 -0.000000081572 -630.042243389773 -0.000000024880 -630.042243391782 -0.000000002010 -630.042243391886 -0.000000000103 -630.042243391893 -0.000000000008 -630.042243391889 0.000000000005 -630.042243392 18 6.277940358350e+02 -3.147753145475e+03 1.050746840143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35361078e+00 -8.12919477e-01 5.79511902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005463690 0.002005336 0.008826593 -0.004478778 0.002079828 -0.009253981 0.055509518 0.052501943 -0.043450889 0.007594684 -0.000625992 0.011141273 0.006246724 -0.011555972 -0.003597843 0.001581571 -0.023366962 -0.009975436 0.013553966 0.016807238 0.011457860 -0.010365548 0.007140450 0.002529771 -0.011869715 0.000884934 -0.002931721 0.014045146 0.005099604 0.012342234 0.011799261 -0.014499252 -0.010216687 -0.044272200 -0.045006219 0.041195990 -0.008423677 0.004987404 0.005744551 -0.010065097 -0.000212356 -0.006339628 0.000888662 0.000476978 -0.005313045 0.002345967 -0.003589888 0.003469146 0.003249192 0.000813580 -0.002409983 -0.001244147 0.004474812 0.002010732 -0.003209156 -0.003591941 -0.002327207 0.003307986 0.005178280 -0.006150209 -0.004815687 0.005377954 -0.006478403 -0.003232394 -0.001442249 -0.006411283 -0.008006663 -0.001051312 0.005001815 -0.002415989 0.002174352 0.004019496 -0.002259936 -0.005060551 0.007116855 0.055509518 0.015148554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.054628957563 -630.054649118062 -0.000020160499 -630.054648298102 0.000000819960 -630.054649484479 -0.000001186377 -630.054649518191 -0.000000033712 -630.054649525321 -0.000000007130 -630.054649527382 -0.000000002061 -630.054649527468 -0.000000000086 -630.054649527454 0.000000000013 -630.054649527 9 6.269746649411e+02 -3.121275925239e+03 1.038046883222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -18.788582 -18.787682 -14.015293 -9.972933 -9.972106 -9.965971 -9.949980 -9.946100 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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 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 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 1.13233 0.85941 0.94038 0.91824 1.16237 1.16631 1.09609 0.33623 0.34438 0.34928 1.13233 0.85942 0.94034 0.91780 0.96847 1.34528 1.11152 0.18059 0.47629 0.37126 1.16045 0.82962 0.95415 0.75016 0.93325 0.90838 0.86494 0.19705 0.20326 0.21294 1.17431 0.81407 0.72724 0.62248 0.86030 0.84964 0.92542 0.03713 0.06643 0.16589 1.17434 0.81417 0.72919 0.67136 0.85526 0.86981 0.91466 0.13393 0.16621 0.21739 1.17439 0.81390 0.75264 0.43294 0.85754 0.90566 0.82244 -0.02941 -0.09021 0.11817 1.17439 0.81393 0.75429 0.41809 0.90002 0.87833 0.80789 -0.06805 -0.06860 0.11527 1.17435 0.81400 0.74862 0.57576 0.89292 0.92242 0.81234 0.16564 0.21211 0.23912 1.17435 0.81402 0.74787 0.57315 0.90780 0.90457 0.81611 0.15578 0.21840 0.23796 1.17443 0.81397 0.76452 0.35465 0.84590 0.83146 0.85477 -0.04593 0.00769 0.16118 1.17444 0.81396 0.76540 0.35835 0.78621 0.90605 0.83726 -0.02495 -0.01105 0.16222 1.17466 0.81377 0.78864 0.32806 0.85618 0.84307 0.80524 0.16720 0.17642 0.20557 1.17438 0.81431 0.74697 0.69690 0.92034 0.92067 0.78415 0.18640 0.17058 0.11374 1.17438 0.81432 0.74696 0.69676 0.82483 0.97591 0.82480 0.13860 0.19760 0.13500 0.50680 0.21352 0.51111 0.24504 0.50933 0.23414 0.50940 0.21241 0.51028 0.21935 0.51251 0.26172 0.51389 0.25472 0.50955 0.23660 0.51389 0.25455 0.50913 0.23444 0.51278 0.26525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.305028 -0.303302 -0.014209 -0.242903 -0.546319 0.241931 0.274446 -0.557271 -0.550000 0.237372 0.232106 -0.158812 -0.528443 -0.529153 0.279686 0.243849 0.256523 0.278185 0.270365 0.225770 0.231394 0.253854 0.231555 0.256429 0.221975 0.00000 -1.39697675e+00 -9.39280824e-01 5.03188559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5508 -2.3874 1.2790 4.4658 -90.3059 -77.0488 -82.4855 -12.5637 5.5131 -2.0434 -7.0258 6.2313 0.7945 -12.5637 5.5131 -2.0434 -149.7705 0.6395 -3.8065 -16.6577 -46.6701 25.2035 10.0206 0.0102 -6.2097 17.6239 -3545.7999 -833.0745 -242.8443 -177.6427 42.2415 -8.4702 -21.9181 -32.8637 -22.0716 -687.6822 -577.3090 -182.2501 -14.4373 8.1457 7.6130 0 -630.0546495 9.878E-9 2.988E-5 -5.2235226,4.6328017,0.5907209,-9.3407712,4.0988345,-1.5192364 C01 [X(C11H11N1O2)] -1.3969768 -0.9392808 0.5031886 @ 0.000038693 0.000056450 -0.000009905 -0.000066426 -0.000058863 -0.000007238 -0.000005592 -0.000005676 0.000000898 -0.000039062 -0.000045423 -0.000051389 -0.000009273 -0.000012696 0.000020870 -0.000026674 -0.000050311 0.000004782 0.000091482 0.000040876 -0.000003460 0.000009766 -0.000005044 0.000049694 -0.000021564 0.000002052 -0.000036898 -0.000003238 0.000045670 0.000025896 0.000103628 -0.000052027 -0.000029611 0.000026215 0.000055052 -0.000002343 -0.000024620 -0.000028967 0.000027752 0.000021075 0.000011877 -0.000012794 0.000008679 0.000006680 0.000000721 -0.000006127 0.000006616 0.000000752 -0.000017384 0.000022771 0.000017196 -0.000019778 -0.000008861 -0.000011742 -0.000012374 0.000019496 0.000006598 -0.000015818 0.000000555 0.000013518 -0.000005838 -0.000003515 -0.000012512 0.000005086 0.000028821 0.000003892 -0.000009530 0.000000976 0.000024134 -0.000012648 -0.000024190 -0.000004163 -0.000008680 -0.000002320 -0.000014646 178.12319999999994 AuxInfo=1/0/N:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000290544 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9020.inp" -scrdir="/scratch/" chk=000290544-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 000290544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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| 0.000148 0.000043 0.014110 0.004148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.1997314284 162 380 162 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889885 0.000000 6.671769 7.521279 0.000000 5.185834 5.612004 2.660901 0.000000 5.614328 5.178516 3.668522 1.612976 0.000000 3.677738 4.190361 3.648805 1.547349 2.157907 0.000000 4.204706 3.681403 4.365681 2.155699 1.535159 1.412265 0.000000 2.425399 3.781643 4.429496 2.798784 3.539160 1.399218 2.472026 0.000000 3.783467 2.422994 5.633974 3.536495 2.793037 2.459411 1.400892 2.917493 0.000000 1.415217 2.479124 5.657507 3.932527 4.214176 2.387665 2.789491 1.419834 2.491035 0.000000 2.479326 1.414412 6.171544 4.213398 3.928537 2.776024 2.395457 2.489190 1.420449 1.434446 0.000000 5.905187 6.603597 1.194161 1.466771 2.617104 2.582604 3.295489 3.547636 4.624933 4.780215 5.219308 0.000000 1.483657 3.103298 7.253812 6.121699 6.429684 4.631505 5.008396 3.479683 4.421902 2.439574 3.113322 6.641029 0.000000 3.082010 1.483095 8.543080 6.445662 6.138507 5.009345 4.657592 4.422396 3.498109 3.106142 2.443151 7.560356 3.516495 0.000000 5.645355 6.208091 3.203114 1.105678 2.273801 2.234222 2.883388 3.291677 4.200015 4.472605 4.824447 2.107100 6.752192 6.843208 0.000000 6.315037 5.683589 4.430652 2.290496 1.103279 2.959538 2.259612 4.304172 3.307548 4.922492 4.521146 3.381373 7.241426 6.489954 2.474854 0.000000 6.246645 5.665928 3.506023 2.287030 1.102669 2.912926 2.243851 4.236877 3.309599 4.861524 4.500337 2.719462 6.865510 6.789546 3.088529 1.800367 0.000000 2.629380 4.652805 4.440873 3.268965 4.346949 2.214555 3.484749 1.093620 4.010506 2.175652 3.471147 3.729944 3.661550 5.143617 3.598649 5.102182 5.017974 0.000000 4.650787 2.621107 6.406584 4.347141 3.266743 3.475097 2.214668 4.010581 1.093824 3.470646 2.173336 5.421770 5.140698 3.683191 4.986250 3.574965 3.607984 5.103123 0.000000 2.132373 3.768556 6.637960 5.894062 6.299139 4.520058 5.008511 3.434283 4.631588 2.740216 3.520730 6.177490 1.106240 4.454725 6.621026 7.220310 6.606148 3.504645 5.404580 0.000000 2.067852 3.900704 8.126128 7.042225 7.445731 5.560378 6.024135 4.305316 5.433922 3.331697 4.071174 7.545464 1.100473 3.971652 7.593516 8.228918 7.925093 4.294036 6.135476 1.806946 0.000000 2.142069 2.427372 7.691776 6.423954 6.456509 4.918731 4.982744 3.978294 4.132788 2.728595 2.855378 7.030274 1.104684 2.988817 7.117808 7.229206 6.826843 4.406693 4.648621 1.810760 1.813674 0.000000 3.879214 2.066861 9.487394 7.457145 7.054056 6.020075 5.580509 5.431183 4.319042 4.062819 3.333037 8.536159 3.971288 1.100463 7.900318 7.402806 7.624870 6.135041 4.310436 4.936577 4.283957 3.243218 0.000000 2.396526 2.142642 8.470564 6.470375 6.438132 4.981852 4.943127 4.129291 3.992522 2.842917 2.728920 7.524160 2.976289 1.104452 6.806509 6.852779 7.153434 4.648325 4.423804 4.006663 3.232935 2.753632 1.813671 0.000000 3.747185 2.131386 8.651523 6.334013 5.933833 5.027002 4.565998 4.641992 3.470970 3.518337 2.750958 7.585517 4.454855 1.106452 6.597047 6.101135 6.675725 5.415927 3.550435 5.349582 4.934357 4.021330 1.806873 1.810656 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,5,9,8,12,7,4,6,11,10,3,2,1/CRV:4.3,5.3,6.2,7.3,9.3,10.3,11.3,12.1/rA:25OON1CCC3C3C3C3C3C3C2CCHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s6;s7;s1s8;s2s9s10;s3s4;s1;s2;s4;s5;s5;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4213661 0.4003829 0.3352386 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= 5671 NPrTT= 29247 LenC2= 5245 LenP2D= 18055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.43D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.893949640813 -629.910622957129 -0.016673316316 -629.982294293457 -0.071671336327 -629.771613487257 0.210680806200 -630.038525599007 -0.266912111750 -630.054126151477 -0.015600552470 -630.054550768989 -0.000424617512 -630.054625127839 -0.000074358850 -630.054628753169 -0.000003625330 -630.054648726310 -0.000019973142 -630.054648247354 0.000000478956 -630.054648956024 -0.000000708670 -630.054649037871 -0.000000081847 -630.054649057598 -0.000000019727 -630.054649058375 -0.000000000777 -630.054649058447 -0.000000000073 -630.054649058449 -0.000000000002 -630.054649058 17 6.269746189363e+02 -3.121275726471e+03 1.038046727048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 2.88D+02 1.00D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.04D+02 1.83D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 4.57D-01 8.68D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 3.47D-04 1.41D-03. 51 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 4.12D-08 3.56D-05. 7 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 4.63D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.33D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.840 1.363 125.352 -0.132 4.080 80.016 294.777 10.105 244.063 -0.221 20.785 145.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.400S 2018-04-12T07:21:17.000+02:00 -18.78858 -18.78769 -14.01529 -9.97293 -9.97211 -9.96597 -9.94998 -9.94610 -9.94507 -9.93339 -9.92832 -9.92520 -9.92268 -9.92110 -0.97132 -0.95030 -0.84117 -0.82109 -0.75412 -0.69970 -0.66556 -0.64458 -0.62441 -0.60101 -0.56915 -0.51970 -0.48963 -0.47158 -0.45970 -0.44044 -0.42490 -0.41618 -0.40591 -0.40535 -0.38830 -0.38383 -0.37637 -0.36043 -0.35053 -0.33336 -0.31668 -0.30656 -0.30140 -0.29375 -0.28530 -0.28339 -0.25615 -0.24012 -0.21845 -0.20721 -0.05453 -0.04485 -0.02550 -0.01284 0.02684 0.04797 0.05349 0.07714 0.09347 0.10355 0.11120 0.11847 0.12311 0.13027 0.13412 0.13886 0.15454 0.16128 0.16136 0.16723 0.17415 0.17725 0.18943 0.19908 0.21298 0.21447 0.22811 0.23396 0.24343 0.24909 0.25036 0.26750 0.28485 0.28966 0.29734 0.30505 0.31826 0.32873 0.33975 0.35372 0.35781 0.37440 0.38086 0.38902 0.39725 0.41425 0.41724 0.42465 0.43153 0.44518 0.45790 0.47041 0.47589 0.49368 0.51324 0.52139 0.53257 0.55113 0.57824 0.58629 0.61255 0.61643 0.63617 0.64913 0.68012 0.69805 0.74059 0.76238 0.79666 0.82599 0.84350 0.86659 0.88800 0.91339 0.91637 0.94555 0.95271 0.95613 0.98160 0.99147 0.99318 1.01137 1.06662 1.08278 1.10950 1.12074 1.12542 1.12783 1.13836 1.17289 1.19240 1.20337 1.29780 1.30486 1.36672 1.43978 1.71573 1.74163 22.27100 22.47203 22.50860 22.51776 22.53060 22.56998 22.59647 22.63185 22.66755 22.68413 22.79022 31.48033 41.54478 41.55883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.305045 -0.303305 -0.014220 -0.242877 -0.546369 0.241981 0.274377 -0.557302 -0.550045 0.237410 0.232118 -0.158792 -0.528463 -0.529182 0.279675 0.243875 0.256529 0.278239 0.270395 0.225781 0.231399 0.253848 0.231562 0.256423 0.221987 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 -0.305045 -0.303305 -0.014220 0.036798 -0.045965 0.241981 0.274377 -0.279062 -0.279649 0.237410 0.232118 -0.158792 0.182566 0.180789 0.00000 -1.33709542e+00 -9.61501566e-01 6.12046663e-01 1.79840388e+02 1.36319889e+00 1.25351758e+02 -1.32470589e-01 4.08040875e+00 8.00160526e+01 -11.8316 -5.7826 -0.0007 -0.0006 -0.0005 6.6404 51.3743 67.7878 93.8347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3588 67.7394 93.8285 108.0470 141.3918 146.6476 164.1780 170.8850 230.6640 247.2007 283.7778 318.2100 342.4018 360.3854 393.8377 436.1964 490.9467 515.9956 557.1905 620.6953 643.1878 704.0239 720.5039 753.2499 807.9904 823.3682 883.6233 895.2644 909.2183 946.2953 968.0775 1008.3907 1052.0271 1084.4339 1112.0660 1114.8720 1126.5470 1130.2308 1139.5496 1156.6533 1159.5916 1192.7068 1214.3785 1262.1611 1281.1093 1360.2757 1382.8355 1427.1140 1445.0256 1448.4239 1455.5703 1457.9018 1462.7090 1477.5087 1487.4872 1609.1159 1611.5210 2189.2689 2973.5105 2975.2677 3017.7207 3025.0964 3071.7638 3073.2553 3094.7072 3123.4481 3123.6752 3162.7140 3167.3664 5.2915 4.0522 4.7227 2.7680 3.1639 2.0829 1.2088 1.3359 3.0755 5.3859 4.8270 6.0238 4.7006 3.9091 7.5149 5.7626 4.1667 5.1011 5.2746 4.4304 5.6867 5.8166 2.8893 3.5247 4.1811 3.9916 1.4741 1.5349 5.8632 5.4569 3.0480 3.1402 3.0612 1.2872 1.2720 1.2478 1.7734 2.4819 1.2277 1.4115 1.8889 1.3155 1.3831 2.6070 2.3426 5.3499 3.2458 1.2431 1.2410 1.4746 1.3609 1.1081 1.5142 1.0566 1.0523 9.8061 7.6966 12.5237 1.0309 1.0309 1.0806 1.0620 1.1038 1.1040 1.1069 1.1030 1.1028 1.0936 1.0939 0.0082 0.0110 0.0245 0.0190 0.0373 0.0264 0.0192 0.0230 0.0964 0.1939 0.2290 0.3594 0.3247 0.2991 0.6868 0.6460 0.5917 0.8002 0.9648 1.0056 1.3861 1.6986 0.8837 1.1783 1.6083 1.5944 0.6781 0.7248 2.8558 2.8791 1.6830 1.8813 1.9961 0.8919 0.9268 0.9138 1.3260 1.8680 0.9393 1.1126 1.4965 1.1026 1.2017 2.4469 2.2653 5.8324 3.6569 1.4917 1.5268 1.8227 1.6988 1.3876 1.9087 1.3590 1.3718 14.9596 11.7766 35.3657 5.3701 5.3770 5.7982 5.7260 6.1362 6.1438 6.2460 6.3402 6.3401 6.4453 6.4658 1.9024 3.5423 7.6151 4.6790 0.3296 4.4269 0.6772 4.5673 7.8083 4.4835 4.6348 2.0596 0.7163 6.5210 4.5175 7.1930 5.3004 1.7588 10.7456 19.1222 0.9817 5.5139 1.3950 6.1059 6.1196 1.4640 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