Gaussian 09 GINC-KIMIK2066 CBGUSER 000138936 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-676.inp" -scrdir="/scratch/" chk=000138936.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 16 4 6 10 5 7 11 5 12 13 14 15 8 17 9 18 9 19 20 1.4818 1.4547 1.0176 1.5124 1.4834 1.1142 1.5694 1.5463 1.0946 1.5813 1.0955 1.096 1.0956 1.0955 1.3613 1.0824 1.3643 1.0888 1.4916 1.0862 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 12 3 3 3 4 4 14 2 2 8 3 3 9 6 6 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 16 16 4 6 10 6 10 10 5 7 11 7 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 17 17 9 18 18 9 19 19 8 20 20 99.7662 115.2051 112.2197 98.9313 105.274 116.9303 155.7713 84.768 85.2492 99.0204 106.6522 111.1425 119.4342 110.8975 109.1061 97.5548 114.9515 112.184 111.9188 111.306 108.6327 105.4852 111.3545 111.1839 109.0957 110.8562 108.8293 115.6014 122.0365 122.2978 128.3326 114.4161 117.2141 124.6507 119.4682 115.7064 129.5599 117.3603 112.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 3 3 3 16 16 16 2 2 2 16 16 16 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 7 7 7 11 11 11 1 1 5 5 11 11 2 2 2 12 12 12 13 13 13 2 2 17 17 3 3 18 18 6 6 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 4 6 10 4 6 10 5 7 11 5 7 11 5 12 13 5 12 13 5 12 13 8 17 8 17 8 17 4 14 15 4 14 15 4 14 15 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 9 19 9 19 8 20 8 20 7 20 7 20 64.3619 -116.7115 -24.28 -175.2993 3.6272 96.0588 -49.6795 74.8507 -166.3348 -172.1657 -47.6355 71.179 -47.3616 -165.8534 69.3765 135.1625 16.6707 -108.0995 69.1253 -49.3666 -174.1367 59.7533 -117.392 -122.8315 60.0231 -56.8886 125.966 19.2279 -98.9892 139.4649 -95.7791 146.0038 24.4579 136.07 17.8529 -103.693 -13.8827 163.8161 97.0136 -85.2877 -134.0175 43.6812 17.3696 137.09 -103.0826 138.1713 -102.1082 17.7192 -100.0534 19.667 139.4944 6.0254 -178.993 -176.8374 -1.8558 -6.2969 177.2841 176.0595 -0.3596 -19.313 157.2322 165.5357 -17.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2891 LenP2D= 10900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.36D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.00944 0.01000 0.01471 0.01638 0.01692 0.01780 0.02217 0.02383 0.02553 0.03741 0.04486 0.04867 0.05210 0.05602 0.05879 0.06026 0.06567 0.06832 0.06978 0.07193 0.08186 0.09157 0.09694 0.11145 0.14298 0.15768 0.15895 0.15968 0.16058 0.19479 0.21292 0.22770 0.23935 0.24370 0.26756 0.27914 0.30482 0.31455 0.31981 0.33575 0.34125 0.34142 0.34198 0.34277 0.34335 0.34892 0.34980 0.35269 0.35611 0.37161 0.44703 0.49228 0.50661 RFO step: Lambda=-1.21964717D-06. 1 2 0.00068817 0.00000038 0.00000086 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D61 D62 D63 2.86439 2.78398 1.94970 2.91957 2.83652 2.13611 3.03257 2.95694 2.08945 3.04498 2.08613 2.08018 2.08480 2.08853 2.63875 2.06873 2.66056 2.08255 2.80718 2.07294 2.07677 1.66253 1.95759 1.96648 1.71329 1.91406 1.85362 2.58538 1.63457 1.62650 1.71593 1.83270 1.98525 2.07614 1.93589 1.91021 1.65717 1.98726 1.98813 1.94441 1.94384 1.92862 1.83108 1.91180 1.94567 1.94071 1.93455 1.89973 1.90127 2.23202 2.14829 2.22126 2.02222 2.02178 2.16203 2.09078 2.02561 2.29087 2.00648 1.97926 1.23332 -2.18342 -0.44642 -3.00623 -0.13979 1.59721 -0.95014 1.19788 -2.99725 -2.98653 -0.83851 1.24954 -0.89697 -2.92214 1.12780 2.75049 0.72533 -1.50791 0.96978 -1.05538 2.99456 1.10505 -2.09670 -2.57101 0.51042 -0.78805 2.29339 0.39845 -1.68617 2.49337 -1.56205 2.63652 0.53288 2.48311 0.39850 -1.70515 -0.06943 2.85995 1.82649 -1.52732 -2.20684 0.72254 0.30592 2.37108 -1.79639 2.36609 -1.85193 0.26378 -1.75505 0.31011 2.42583 0.11111 -3.13952 -2.97381 0.05874 -0.41575 2.85891 2.93801 -0.07051 -0.18181 2.82833 3.06510 -0.20794 0.00000 0.00007 -0.00003 0.00006 0.00037 0.00025 -0.00019 0.00003 0.00004 0.00000 0.00002 0.00008 0.00006 0.00001 0.00009 0.00006 -0.00008 0.00002 -0.00003 0.00001 0.00008 -0.00016 -0.00002 0.00005 -0.00006 0.00004 0.00003 0.00000 0.00006 -0.00003 0.00006 0.00002 -0.00005 0.00004 -0.00008 0.00002 -0.00004 -0.00003 0.00007 -0.00001 0.00004 -0.00004 -0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00002 -0.00009 -0.00010 0.00005 0.00005 0.00004 0.00000 -0.00004 0.00009 0.00004 0.00004 0.00005 0.00001 0.00001 -0.00013 -0.00005 -0.00005 -0.00004 0.00004 0.00004 -0.00012 -0.00008 -0.00007 -0.00005 -0.00001 0.00000 -0.00009 -0.00005 -0.00003 0.00007 0.00007 -0.00002 -0.00002 0.00005 0.00004 0.00007 0.00006 0.00003 -0.00001 -0.00003 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00010 0.00007 0.00003 0.00000 0.00002 0.00005 0.00002 -0.00004 -0.00001 -0.00003 -0.00006 -0.00003 -0.00005 0.00003 0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00021 -0.00006 -0.00003 0.00021 0.00003 -0.00028 0.00026 0.00020 -0.00005 -0.00006 -0.00005 0.00000 0.00001 0.00004 0.00009 -0.00007 0.00009 0.00001 -0.00008 0.00005 0.00000 -0.00021 0.00005 0.00006 -0.00010 0.00018 0.00021 -0.00028 0.00010 0.00016 -0.00005 0.00019 0.00005 -0.00014 -0.00009 0.00005 -0.00005 -0.00009 -0.00015 0.00018 -0.00010 0.00017 -0.00016 0.00017 -0.00015 0.00020 -0.00002 -0.00004 -0.00015 0.00007 0.00010 0.00006 -0.00001 -0.00011 0.00005 -0.00001 -0.00007 -0.00022 0.00009 0.00012 0.00034 -0.00011 0.00022 0.00031 -0.00013 0.00020 -0.00037 -0.00047 -0.00026 -0.00034 -0.00044 -0.00023 -0.00021 -0.00036 -0.00039 0.00037 0.00022 0.00019 0.00001 -0.00014 -0.00017 0.00046 0.00116 -0.00021 0.00049 0.00014 0.00083 0.00023 0.00000 0.00003 0.00009 -0.00014 -0.00011 0.00023 -0.00001 0.00003 0.00043 0.00011 0.00043 0.00011 0.00023 -0.00009 -0.00007 0.00014 0.00021 -0.00014 0.00007 0.00015 0.00015 0.00037 0.00044 -0.00004 -0.00034 -0.00070 -0.00100 -0.00042 -0.00030 -0.00011 0.00001 0.00020 0.00008 0.00049 0.00037 0.00025 0.00042 0.00000 0.00002 0.00099 0.00112 -0.00102 -0.00043 0.00024 0.00034 0.00012 0.00021 0.00015 -0.00002 0.00000 0.00028 -0.00043 0.00002 -0.00001 -0.00006 0.00024 -0.00074 -0.00034 0.00047 -0.00058 0.00034 -0.00030 0.00032 0.00039 -0.00034 0.00017 0.00064 -0.00064 0.00018 -0.00037 0.00002 -0.00011 -0.00050 0.00110 0.00029 0.00003 -0.00069 -0.00029 0.00003 0.00069 -0.00019 -0.00029 0.00005 0.00038 -0.00027 -0.00012 0.00021 -0.00002 -0.00010 -0.00042 0.00018 0.00033 0.00010 -0.00003 -0.00022 0.00071 0.00091 0.00053 0.00076 0.00096 0.00058 -0.00083 -0.00033 -0.00024 -0.00022 0.00028 0.00037 -0.00077 -0.00088 -0.00044 -0.00094 -0.00106 -0.00062 -0.00107 -0.00119 -0.00075 0.00002 -0.00033 0.00008 -0.00026 0.00041 0.00007 0.00037 0.00074 0.00021 -0.00058 -0.00021 -0.00074 -0.00042 -0.00005 -0.00058 0.00014 0.00065 0.00087 0.00137 0.00052 0.00103 0.00029 0.00006 -0.00020 -0.00023 -0.00046 -0.00072 -0.00089 -0.00112 -0.00139 0.00019 0.00121 0.00052 0.00155 -0.00072 0.00079 -0.00123 0.00028 0.00054 -0.00095 -0.00045 -0.00193 0.00004 0.00036 -0.00003 0.00023 0.00101 0.00084 -0.00076 -0.00023 0.00019 0.00029 0.00007 0.00021 0.00016 0.00002 0.00009 0.00021 -0.00034 0.00003 -0.00009 -0.00001 0.00023 -0.00095 -0.00028 0.00053 -0.00068 0.00052 -0.00009 0.00003 0.00049 -0.00018 0.00012 0.00082 -0.00060 0.00005 -0.00045 0.00008 -0.00016 -0.00059 0.00095 0.00047 -0.00006 -0.00052 -0.00045 0.00021 0.00054 0.00001 -0.00031 0.00001 0.00023 -0.00020 -0.00001 0.00028 -0.00003 -0.00021 -0.00037 0.00017 0.00026 -0.00012 0.00006 -0.00010 0.00105 0.00080 0.00075 0.00108 0.00083 0.00078 -0.00119 -0.00080 -0.00050 -0.00056 -0.00017 0.00014 -0.00097 -0.00124 -0.00083 -0.00057 -0.00084 -0.00043 -0.00106 -0.00133 -0.00091 0.00048 0.00083 -0.00012 0.00023 0.00055 0.00090 0.00060 0.00074 0.00024 -0.00049 -0.00035 -0.00085 -0.00019 -0.00005 -0.00055 0.00057 0.00075 0.00130 0.00148 0.00075 0.00094 0.00021 0.00020 0.00001 -0.00037 -0.00038 -0.00058 -0.00074 -0.00076 -0.00095 0.00014 0.00087 -0.00018 0.00055 -0.00114 0.00049 -0.00135 0.00029 0.00073 -0.00087 0.00004 -0.00157 2.86443 2.78434 1.94966 2.91980 2.83753 2.13695 3.03181 2.95671 2.08964 3.04527 2.08620 2.08039 2.08496 2.08855 2.63884 2.06893 2.66022 2.08258 2.80709 2.07293 2.07700 1.66158 1.95731 1.96701 1.71261 1.91458 1.85353 2.58541 1.63506 1.62632 1.71605 1.83352 1.98465 2.07618 1.93543 1.91029 1.65701 1.98668 1.98907 1.94489 1.94378 1.92810 1.83063 1.91201 1.94621 1.94072 1.93424 1.89975 1.90149 2.23182 2.14827 2.22154 2.02219 2.02156 2.16166 2.09095 2.02587 2.29075 2.00654 1.97916 1.23437 -2.18262 -0.44567 -3.00516 -0.13896 1.59799 -0.95133 1.19708 -2.99775 -2.98709 -0.83868 1.24968 -0.89795 -2.92338 1.12697 2.74992 0.72449 -1.50834 0.96873 -1.05670 2.99365 1.10553 -2.09587 -2.57113 0.51066 -0.78750 2.29429 0.39905 -1.68543 2.49361 -1.56254 2.63617 0.53202 2.48292 0.39844 -1.70570 -0.06886 2.86070 1.82778 -1.52584 -2.20608 0.72348 0.30613 2.37128 -1.79638 2.36572 -1.85232 0.26321 -1.75579 0.30936 2.42488 0.11126 -3.13865 -2.97399 0.05929 -0.41690 2.85941 2.93666 -0.07022 -0.18108 2.82746 3.06514 -0.20951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000066 0.002570 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641430e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 16 4 6 10 5 7 11 5 12 13 14 15 8 17 9 18 9 19 20 1.5158 1.4732 1.0317 1.545 1.501 1.1304 1.6048 1.5647 1.1057 1.6113 1.1039 1.1008 1.1032 1.1052 1.3964 1.0947 1.4079 1.102 1.4855 1.097 1.099 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 12 3 3 3 4 4 14 2 2 8 3 3 9 6 6 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 16 16 4 6 10 6 10 10 5 7 11 7 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 17 17 9 18 18 9 19 19 8 20 20 95.2561 112.1614 112.6709 98.1641 109.6676 106.2045 148.1314 93.6537 93.1915 98.3154 105.0058 113.7465 118.954 110.9183 109.4469 94.9488 113.8619 113.9113 111.4066 111.3737 110.5017 104.9134 109.5381 111.4786 111.1943 110.8415 108.8468 108.9345 127.8854 123.0878 127.2691 115.8645 115.8393 123.8751 119.7927 116.059 131.257 114.9628 113.4034 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D61 D62 3 3 3 16 16 16 2 2 2 16 16 16 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 1 7 7 7 11 11 11 1 1 5 5 11 11 2 2 2 12 12 12 13 13 13 2 2 17 17 3 3 18 18 6 6 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 4 6 10 4 6 10 5 7 11 5 7 11 5 12 13 5 12 13 5 12 13 8 17 8 17 8 17 4 14 15 4 14 15 4 14 15 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 9 19 9 19 8 20 8 20 7 20 7 70.6642 -125.1008 -25.5781 -172.2444 -8.0095 91.5132 -54.4389 68.6337 -171.7297 -171.1157 -48.0431 71.5936 -51.3929 -167.4261 64.6185 157.5917 41.5585 -86.3969 55.5645 -60.4688 171.5758 63.3146 -120.1323 -147.308 29.2452 -45.1517 131.4015 22.8293 -96.6103 142.8596 -89.4988 151.0616 30.5316 142.2719 22.8323 -97.6978 -3.9779 163.8631 104.65 -87.509 -126.4424 41.3987 17.5277 135.8527 -102.9257 135.5671 -106.1079 15.1137 -100.5569 17.7681 138.9897 6.3663 -179.8812 -170.387 3.3655 -23.8209 163.8037 168.3355 -4.04 -10.4172 162.0515 175.6173 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.481760 0.000000 1.454716 2.245682 0.000000 2.275680 1.512376 2.507695 0.000000 2.301105 2.327342 1.569393 1.581266 0.000000 2.356703 1.483368 3.230893 2.929037 3.691105 0.000000 2.407599 2.795612 1.546323 3.481340 2.690589 3.156271 0.000000 2.800662 2.408054 3.276488 3.824443 4.112776 1.361322 2.584192 0.000000 2.843293 2.855680 2.620940 3.961468 3.657854 2.527228 1.364296 1.491552 0.000000 2.220930 1.114201 2.330819 1.794826 2.251421 1.779902 2.412018 2.273437 2.419328 0.000000 2.112568 3.238131 1.094574 3.359503 2.210558 4.195010 2.167308 4.152530 3.364527 3.424400 0.000000 3.287721 2.210279 3.378681 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15948 0.83075 0.84813 0.78579 1.11563 0.93842 0.97415 0.31635 0.14238 0.19141 1.17418 0.81410 0.73235 0.49553 0.90385 0.90602 0.84373 0.00131 0.14878 -0.01874 1.17437 0.81405 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-194.1459 -159.8951 -107.2709 -4.3447 5.5482 -0.9801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.515771 0.000000 1.473219 2.208408 0.000000 2.312922 1.544970 2.550028 0.000000 2.330123 2.326551 1.604767 1.611335 0.000000 2.466197 1.501023 3.344050 2.928981 3.783061 0.000000 2.410916 2.639970 1.564744 3.460240 2.730372 3.200158 0.000000 2.856783 2.358632 3.372825 3.858944 4.234275 1.396367 2.635764 0.000000 2.816427 2.721795 2.664344 3.987468 3.771700 2.543404 1.407906 1.485498 0.000000 2.128761 1.130379 2.079319 1.971617 2.210229 1.928666 1.971143 2.232549 2.149053 0.000000 2.169061 3.249407 1.105689 3.444342 2.250524 4.338368 2.196133 4.253547 3.389513 3.179309 0.000000 3.331262 2.232822 3.410094 1.103932 2.261314 3.334468 4.044239 4.290494 4.478553 2.329693 4.343774 0.000000 2.614892 2.230986 3.149775 1.100783 2.258538 3.493793 4.309792 4.572558 4.831751 2.964425 3.845434 1.811517 0.000000 2.887374 3.208387 2.230822 2.258070 1.103228 4.698590 3.592598 5.209017 4.729024 3.283948 2.403767 2.919598 2.432139 0.000000 3.242286 2.952555 2.257337 2.255011 1.105203 4.269214 2.857016 4.569818 3.939808 2.424919 2.861680 2.422677 3.082706 1.796202 0.000000 1.031736 2.131169 2.099182 3.265048 3.292019 2.458631 2.539086 2.511657 2.564563 2.660125 2.585860 4.224401 3.547305 3.852193 4.118215 0.000000 3.350035 2.338722 4.371505 3.511369 4.645523 1.094724 4.291445 2.194833 3.543544 2.882827 5.355781 3.753091 3.890748 5.506185 5.139315 3.310100 0.000000 3.407240 3.686688 2.273200 4.307320 3.286319 4.254596 1.102039 3.553141 2.132881 2.896587 2.518901 4.795884 5.180940 4.025209 3.138128 3.522372 5.335459 0.000000 3.866525 3.394514 4.422978 4.895256 5.328588 2.162240 3.543575 1.096952 2.200385 3.279277 5.238775 5.253375 5.571977 6.305218 5.622330 3.358753 2.539868 4.327186 0.000000 3.878789 3.796628 3.588062 5.030497 4.714479 3.446414 2.120360 2.170563 1.098977 3.125430 4.159924 5.434331 5.912696 5.663040 4.729372 3.524027 4.336079 2.353076 2.412903 0.000000 2.7958940 1.7785964 1.3081161 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2884 LenP2D= 10872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.65D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.386048673206 -365.441432394951 -0.055383721745 -365.530361208957 -0.088928814006 -365.533179023322 -0.002817814365 -365.536931653580 -0.003752630258 -365.537175437683 -0.000243784102 -365.537212173554 -0.000036735871 -365.537215275545 -0.000003101991 -365.537497655869 -0.000282380324 -365.537497384229 0.000000271639 -365.537497857736 -0.000000473507 -365.537497935042 -0.000000077306 -365.537497943379 -0.000000008337 -365.537497943773 -0.000000000394 -365.537497943840 -0.000000000067 -365.537497943846 -0.000000000007 -365.537497943839 0.000000000007 -365.537497944 17 3.642029082229e+02 -1.756355539869e+03 5.729778200403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21061425. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39618060e-01 2.97402045e-01 -3.45399363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009591947 0.002290989 0.005430146 -0.015068193 0.019388903 -0.002267993 -0.004821502 0.004526777 0.003415691 0.029391463 -0.026834576 0.006528507 0.005368912 0.002312520 -0.004655384 -0.001387385 -0.050994984 0.010155813 0.027828170 0.006402898 -0.008727983 -0.007923400 0.022191189 -0.007020369 -0.015374585 -0.022670045 0.005726354 -0.012231561 0.033778681 -0.005270311 0.003219156 0.007832249 0.002836133 -0.000613591 -0.002106275 -0.005511695 0.007391313 0.000226739 0.002306504 0.003624971 0.003670817 0.002388133 0.000442728 0.002125614 -0.005896310 -0.008422793 -0.003404138 0.004649995 -0.008580939 -0.010081166 -0.001587253 -0.000890017 0.008320814 -0.003189783 -0.006449872 -0.002690670 -0.000013398 -0.005094823 0.005713666 0.000703205 0.050994984 0.012578187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.563993622105 -365.564021189770 -0.000027567666 -365.564018800477 0.000002389294 -365.564022287316 -0.000003486839 -365.564022487238 -0.000000199922 -365.564022495146 -0.000000007908 -365.564022499488 -0.000000004343 -365.564022499703 -0.000000000215 -365.564022499706 -0.000000000003 -365.564022499704 0.000000000002 -365.564022500 10 3.636416460928e+02 -1.747027229719e+03 5.686884453952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21060695. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 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 -13.976089 -9.936048 -9.920385 -9.914625 -9.913005 -9.910034 -9.907626 -9.899535 -9.897027 -0.859815 -0.727894 -0.693119 -0.682252 -0.610264 -0.584901 -0.519126 -0.514007 -0.463213 -0.454169 -0.430246 -0.414014 -0.381061 -0.354896 -0.345501 -0.334661 -0.318645 -0.316327 -0.301185 -0.292537 -0.278452 -0.241671 -0.199398 -0.173218 -0.069829 0.019429 0.067144 0.084228 0.097953 0.114363 0.126276 0.128652 0.136610 0.139673 0.148496 0.157317 0.161952 0.165246 0.175632 0.203205 0.215060 0.227119 0.229823 0.258365 0.271659 0.282788 0.292423 0.298158 0.310083 0.322486 0.326975 0.343270 0.347342 0.361197 0.372390 0.385071 0.405047 0.413666 0.418627 0.440515 0.451150 0.458665 0.472792 0.494536 0.518512 0.548051 0.557531 0.561387 0.611995 0.634737 0.642319 0.703762 0.763600 0.812750 0.857413 0.903857 0.929306 0.936784 0.957136 0.973464 1.001006 1.019177 1.039109 1.090180 1.106322 1.134106 1.175886 1.210575 1.253921 1.275800 1.301844 1.370657 1.443056 1.573241 22.397296 22.526369 22.555923 22.592050 22.628409 22.645501 22.677221 22.711727 31.531603 22.047151 15.959415 15.956391 15.957736 15.956325 15.958158 15.957335 15.958790 15.958227 1.551708 1.538619 1.516979 1.537899 1.518361 1.495311 1.360453 1.344181 1.115060 1.237127 1.245630 1.024083 1.208074 1.233004 1.315532 1.276915 1.303044 1.211433 1.208414 1.338599 1.270077 1.316736 1.240966 1.703090 1.372181 1.490255 1.268477 1.373763 1.116525 1.292621 1.187744 1.245466 1.149534 1.249432 1.296560 1.551843 1.412049 1.370994 1.407614 1.412905 1.142187 1.660616 1.220730 1.331641 1.203778 1.285709 1.385188 1.590254 1.475218 1.427605 1.483540 1.277069 1.651807 1.808999 2.062725 1.731632 1.737953 2.153261 1.975230 2.171742 1.861458 2.272586 1.990879 1.887164 1.850344 1.904720 2.147330 1.967268 1.978175 2.625685 2.070055 1.961717 2.219080 2.605077 2.581037 2.939368 2.953384 3.020638 3.096575 3.121944 3.001856 2.987025 2.847362 2.734038 2.530918 2.687470 2.587818 2.698914 2.712855 2.743303 2.830853 2.769584 3.023824 3.771896 57.414156 57.403100 57.417604 57.408111 57.395881 57.381825 57.379441 57.377371 80.073468 3.636416460928D+02 PT535.600S 2017-07-12T09:46:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.302491 -0.001100 -0.245565 -0.507870 -0.423807 -0.334162 -0.209999 -0.248907 -0.243035 0.189794 0.237856 0.224630 0.238618 0.230840 0.225385 0.283861 0.245704 0.207103 0.224728 0.208416 0.00000 -9.91003 -9.90763 -9.89953 -9.89703 -0.85982 -0.72789 -0.69312 -0.68225 -0.61026 -0.58490 -0.51913 -0.51401 -0.46321 -0.45417 -0.43025 -0.41401 -0.38106 -0.35490 -0.34550 -0.33466 -0.31864 -0.31633 -0.30118 -0.29254 -0.27845 -0.24167 -0.19940 -0.17322 -0.06983 0.01943 0.06714 0.08423 0.09795 0.11436 0.12628 0.12865 0.13661 0.13967 0.14850 0.15732 0.16195 0.16525 0.17563 0.20321 0.21506 0.22712 0.22982 0.25837 0.27166 0.28279 0.29242 0.29816 0.31008 0.32249 0.32697 0.34327 0.34734 0.36120 0.37239 0.38507 0.40505 0.41367 0.41863 0.44052 0.45115 0.45867 0.47279 0.49454 0.51851 0.54805 0.55753 0.56139 0.61199 0.63474 0.64232 0.70376 0.76360 0.81275 0.85741 0.90386 0.92931 0.93678 0.95714 0.97346 1.00101 1.01918 1.03911 1.09018 1.10632 1.13411 1.17589 1.21058 1.25392 1.27580 1.30184 1.37066 1.44306 1.57324 22.39730 22.52637 22.55592 22.59205 22.62841 22.64550 22.67722 22.71173 31.53160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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-0.17291 0.00297 1.07334 0.01942 1.21307 -0.68577 1.00514 0.89231 0.21776 0.40138 -1.29376 -0.09852 0.02956 -1.93874 -0.86350 -1.05794 -0.99941 -0.03251 0.93326 -0.12883 -2.23527 -2.11772 -0.94741 -0.46444 0.71382 0.62003 -0.85551 0.30313 0.03595 -0.50863 0.77835 0.17891 -0.13275 -1.15409 0.90829 -0.68643 2.78362 -0.76904 -1.76536 -1.59918 -0.02855 1.68354 1.81628 0.60516 -0.06884 -0.07390 0.01692 -0.01966 0.02441 0.04833 0.02157 -0.03675 0.00028 -0.00011 0.00000 -0.00016 -0.00023 0.00005 -0.00018 -0.00021 0.00003 -0.00001 0.00759 0.04886 0.05029 -0.03265 -0.04924 0.07199 -0.03699 0.00413 -0.13629 0.06244 0.03429 -0.08169 0.04017 -0.12839 -0.03855 0.02518 0.16829 0.05072 -0.01040 -0.06209 -0.03664 -0.01879 0.03438 0.02564 -0.01881 0.01192 -0.00638 -0.06547 -0.02786 0.01540 -0.04948 -0.02089 -0.04002 0.00322 0.01218 0.01639 0.04598 -0.06821 -0.01239 0.00865 -0.06476 0.04077 0.05319 -0.00313 0.08448 -0.02283 -0.02535 0.03736 -0.08425 0.06424 0.00952 -0.00107 -0.07359 -0.03525 -0.05137 0.04901 -0.01456 -0.04663 -0.00313 -0.01521 -0.05367 0.03645 0.04850 -0.08629 -0.09575 -0.02352 0.09321 -0.04637 -0.03405 -0.03154 0.08058 -0.11886 -0.00501 0.05080 -0.04877 0.19330 -0.04111 0.03162 -0.06524 0.04242 -0.27440 -0.31296 0.14334 0.38314 -0.68351 0.52117 -0.02812 -0.52215 -0.32647 0.32125 -0.19756 0.68465 0.49631 0.30033 0.01687 -0.00594 -0.00480 0.00587 -0.00220 -0.00239 -0.00087 -0.00940 0.00741 0.00067 -0.00055 0.00093 0.00146 -0.00061 0.00128 0.00119 -0.00054 0.00006 0.00662 0.00615 0.00679 0.00780 -0.00185 0.01946 -0.00315 0.00598 -0.04791 0.01616 0.02804 -0.04498 0.04008 -0.11367 -0.08228 0.03566 0.15199 0.05519 -0.01863 -0.05389 -0.04468 -0.00615 0.04026 -0.00336 -0.03798 0.00006 0.05042 -0.47342 -0.20319 0.33769 -0.70409 -0.61322 -0.46248 -0.23447 -0.31765 0.27618 0.12010 -0.58183 0.12290 0.16638 -0.08418 0.37872 0.58841 -0.25591 0.73777 0.57403 -0.10405 0.16198 -1.31567 1.02000 0.26512 0.14744 -0.89197 0.28465 -0.83822 0.44057 -0.50565 -0.82493 -0.00495 0.18020 0.01871 0.66439 1.02816 0.16862 -1.12729 1.94971 2.05765 -0.99032 -0.56020 -0.19538 1.77134 -2.04415 -0.12870 0.48052 0.12654 -1.14088 -0.28476 0.19219 0.20910 -0.05537 0.81704 0.78327 -0.35730 -0.59204 1.86257 -1.31970 -0.00382 1.28326 0.79182 -1.37511 0.58327 -2.28215 -1.78371 -1.11837 -0.07545 0.04067 0.05098 -0.04557 0.03202 0.01218 -0.00205 0.05955 -0.02985 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15958 0.83065 0.85247 0.81111 1.09868 0.93296 0.95801 0.29089 0.15640 0.18423 1.17432 0.81402 0.72680 0.56991 0.89429 0.89445 0.81363 0.03325 0.12205 0.00218 1.17445 0.81404 0.73519 0.61033 0.86000 0.85469 0.84631 0.07779 0.08305 0.19281 1.17437 0.81415 0.72850 0.61143 0.85252 0.84490 0.93122 0.12890 0.12017 0.25298 1.17443 0.81415 0.73028 0.63691 0.88210 0.82437 0.90297 0.16520 0.11751 0.16445 1.17448 0.81403 0.75581 0.53825 0.87861 0.93913 0.74535 0.07366 0.14343 0.25980 1.17458 0.81400 0.75764 0.53429 0.87617 0.89943 0.75123 0.00864 0.19860 0.22048 1.17446 0.81417 0.75442 0.52309 0.93154 0.87985 0.77283 0.13631 0.00026 0.26504 1.17445 0.81420 0.75021 0.50700 0.90941 0.88655 0.78606 0.07456 0.06349 0.26486 0.50104 0.29879 0.51652 0.24212 0.51428 0.28320 0.51438 0.24560 0.51495 0.26167 0.51377 0.27013 0.50377 0.21927 0.51335 0.23768 0.51522 0.28042 0.51528 0.26165 0.51501 0.28147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.274970 -0.044913 -0.248649 -0.459142 -0.412360 -0.322560 -0.235065 -0.251973 -0.230797 0.200161 0.241368 0.202519 0.240022 0.223374 0.216106 0.276955 0.248967 0.204364 0.223077 0.203516 0.00000 -2.00001195e-01 3.06250718e-01 -3.46440269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5084 0.7784 -0.8806 1.2805 -52.0450 -51.4594 -57.8259 1.4731 -1.9744 0.7229 1.7317 2.3174 -4.0491 1.4731 -1.9744 0.7229 -12.8726 -0.2117 3.9365 -3.6119 0.2182 -0.7624 -1.3339 2.5279 0.3173 3.7502 -711.8660 -435.5640 -175.0133 -5.7637 16.3737 0.5986 -6.7684 -9.0232 3.4088 -194.9379 -166.0835 -108.2622 -3.5481 7.8088 -2.9458 0 -365.5640225 5.97E-9 1.173E-4 1.2875074,1.722918,-3.0104254,1.095195,-1.4679115,0.537436 C01 [X(C8H11N1)] -0.2000012 0.3062507 -0.3464403 @ 0.000201399 -0.000109609 0.000292564 0.000185663 0.000156012 -0.000025688 -0.000098537 -0.000240354 -0.000392051 -0.000000335 0.000016210 0.000172494 -0.000122189 0.000256365 0.000129377 -0.000232823 -0.000095679 -0.000023305 -0.000001951 -0.000109012 -0.000050755 -0.000163247 0.000072384 -0.000042012 0.000161974 0.000053623 0.000089409 -0.000073248 0.000233743 -0.000118903 0.000051326 -0.000004744 0.000051596 -0.000035784 -0.000077898 0.000000912 0.000126896 -0.000029428 -0.000019729 0.000066561 -0.000004300 0.000005839 0.000028577 -0.000043545 -0.000034453 0.000021902 -0.000069618 -0.000006963 -0.000011789 -0.000058749 0.000009207 -0.000022043 0.000012286 -0.000022856 -0.000013401 0.000008609 0.000018858 -0.000068951 0.000033703 -0.000033541 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138936 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4962.inp" -scrdir="/scratch/" chk=000138936-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000351 0.000116 0.006448 0.002284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 449.1331263663 112 260 112 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.515771 0.000000 1.473219 2.208407 0.000000 2.312922 1.544970 2.550028 0.000000 2.330124 2.326552 1.604767 1.611335 0.000000 2.466198 1.501023 3.344050 2.928981 3.783061 0.000000 2.410916 2.639969 1.564744 3.460240 2.730373 3.200157 0.000000 2.856783 2.358632 3.372826 3.858945 4.234276 1.396366 2.635764 0.000000 2.816427 2.721794 2.664344 3.987467 3.771701 2.543404 1.407905 1.485498 0.000000 2.128761 1.130379 2.079319 1.971616 2.210229 1.928666 1.971143 2.232550 2.149053 0.000000 2.169061 3.249407 1.105689 3.444341 2.250524 4.338367 2.196133 4.253548 3.389513 3.179308 0.000000 3.331263 2.232823 3.410095 1.103933 2.261314 3.334468 4.044239 4.290494 4.478554 2.329693 4.343774 0.000000 2.614893 2.230987 3.149775 1.100783 2.258538 3.493793 4.309792 4.572559 4.831751 2.964425 3.845434 1.811517 0.000000 2.887374 3.208387 2.230823 2.258070 1.103227 4.698589 3.592598 5.209017 4.729024 3.283947 2.403768 2.919597 2.432138 0.000000 3.242286 2.952554 2.257337 2.255011 1.105203 4.269213 2.857016 4.569818 3.939808 2.424919 2.861680 2.422677 3.082705 1.796201 0.000000 1.031736 2.131168 2.099181 3.265047 3.292018 2.458630 2.539085 2.511656 2.564562 2.660124 2.585860 4.224401 3.547305 3.852193 4.118215 0.000000 3.350035 2.338722 4.371504 3.511368 4.645523 1.094724 4.291444 2.194833 3.543543 2.882827 5.355780 3.753091 3.890748 5.506184 5.139314 3.310099 0.000000 3.407241 3.686688 2.273201 4.307320 3.286319 4.254596 1.102040 3.553142 2.132881 2.896587 2.518901 4.795884 5.180941 4.025209 3.138128 3.522373 5.335459 0.000000 3.866525 3.394513 4.422978 4.895255 5.328588 2.162240 3.543574 1.096952 2.200385 3.279277 5.238774 5.253375 5.571977 6.305218 5.622330 3.358753 2.539867 4.327186 0.000000 3.878790 3.796628 3.588062 5.030498 4.714480 3.446414 2.120360 2.170564 1.098978 3.125430 4.159925 5.434331 5.912697 5.663040 4.729373 3.524027 4.336078 2.353076 2.412903 0.000000 C8H11N 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20NCCCCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.7958945 1.7785962 1.3081161 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= 2926 NPrTT= 14757 LenC2= 2884 LenP2D= 10872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.65D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.427848836659 -365.477654699897 -0.049805863238 -365.555936972337 -0.078282272440 -365.559025500893 -0.003088528555 -365.563339737213 -0.004314236320 -365.564015686689 -0.000675949476 -365.564067347759 -0.000051661071 -365.564072545705 -0.000005197946 -365.564073069951 -0.000000524246 -365.564024014453 0.000049055499 -365.564024165492 -0.000000151039 -365.564024154151 0.000000011341 -365.564024170296 -0.000000016144 -365.564024171724 -0.000000001429 -365.564024171906 -0.000000000182 -365.564024171931 -0.000000000025 -365.564024171938 -0.000000000007 -365.564024172 17 3.636415787088e+02 -1.747027139155e+03 5.686884099077e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21060883. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21061553. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.14D-15 1.59D-09 XBig12= 2.36D+02 1.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 6.77D+01 2.35D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 2.36D-01 5.16D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 5.77D-05 1.18D-03. 29 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 8.83D-09 9.86D-06. 3 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 4.71D-13 7.74D-08. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 2.70D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.675 3.458 99.699 1.075 -2.682 62.096 190.081 14.639 216.301 5.796 -13.639 112.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534S 2017-07-12T09:49:38.000+02:00 -13.97609 -9.93605 -9.92038 -9.91463 -9.91301 -9.91004 -9.90763 -9.89954 -9.89703 -0.85982 -0.72789 -0.69312 -0.68225 -0.61027 -0.58490 -0.51913 -0.51401 -0.46322 -0.45417 -0.43025 -0.41401 -0.38106 -0.35490 -0.34550 -0.33466 -0.31864 -0.31633 -0.30118 -0.29254 -0.27845 -0.24167 -0.19940 -0.17322 -0.06983 0.01943 0.06712 0.08423 0.09794 0.11436 0.12627 0.12865 0.13661 0.13967 0.14850 0.15731 0.16195 0.16524 0.17563 0.20319 0.21505 0.22712 0.22981 0.25837 0.27166 0.28278 0.29241 0.29816 0.31008 0.32247 0.32698 0.34326 0.34734 0.36119 0.37239 0.38507 0.40504 0.41366 0.41862 0.44050 0.45115 0.45866 0.47280 0.49452 0.51850 0.54804 0.55753 0.56137 0.61200 0.63473 0.64231 0.70374 0.76358 0.81273 0.85741 0.90386 0.92930 0.93678 0.95713 0.97346 1.00099 1.01915 1.03910 1.09018 1.10632 1.13410 1.17590 1.21058 1.25392 1.27580 1.30184 1.37066 1.44305 1.57323 22.39729 22.52637 22.55592 22.59205 22.62841 22.64550 22.67722 22.71173 31.53160 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 N C C C C C C C C H H H H H H H H H H H -0.274945 -0.044933 -0.248628 -0.459162 -0.412436 -0.322531 -0.235091 -0.251958 -0.230826 0.200211 0.241359 0.202514 0.240030 0.223400 0.216116 0.276951 0.248958 0.204367 0.223076 0.203529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C 0.002006 0.155277 -0.007269 -0.016617 0.027080 -0.073573 -0.030724 -0.028883 -0.027297 0.00000 -1.75586159e-01 3.10871531e-01 -3.55544172e-01 1.05674692e+02 3.45799544e+00 9.96989822e+01 1.07492257e+00 -2.68189141e+00 6.20956135e+01 -23.4075 -14.6239 -0.0010 -0.0008 -0.0006 19.0447 224.1474 257.9760 309.8426 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 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 224.1264 257.9639 309.8393 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