Gaussian 09 GINC-KIMIK2073 CBGUSER 000181288 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2101.inp" -scrdir="/scratch/" chk=000181288.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 000181288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 6 6 18 19 4 5 6 11 7 12 13 8 14 15 9 16 10 17 20 21 22 23 1.2203 1.3989 1.0051 1.0108 1.5391 1.5412 1.5318 1.1234 1.4998 1.1162 1.1085 1.4988 1.1174 1.109 1.3314 1.0931 1.3315 1.092 1.081 1.0795 1.0803 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 1 1 2 4 4 9 5 5 10 7 7 20 8 8 22 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 10 10 10 18 19 19 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 2 3 3 9 16 16 10 17 17 20 21 21 22 23 23 122.2857 118.2559 115.3062 111.6735 113.3816 108.0814 108.8791 108.4592 106.1094 113.7524 108.5867 109.8562 108.2191 111.3181 104.6575 111.9278 109.3972 109.9278 109.2008 111.7356 104.3601 118.9559 123.6412 117.1979 123.4315 114.8841 121.6782 123.6533 114.8236 121.5148 123.0068 124.2713 112.7181 123.217 123.9437 112.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 5 5 11 11 3 3 12 12 13 13 3 3 14 14 15 15 4 4 16 16 5 5 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 1 3 1 3 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 9 16 9 16 9 16 10 17 10 17 10 17 20 21 20 21 22 23 22 23 -164.8578 20.1539 -8.8498 176.1619 78.0423 -42.5128 -156.4216 -45.4045 -165.9596 80.1317 -162.7375 76.7074 -37.2013 72.0256 -166.8026 -52.7648 -162.0141 -40.8423 73.1955 -46.9707 74.2011 -171.7611 141.9101 -43.358 16.9444 -168.3237 -99.6116 75.1203 143.2287 -37.6624 -96.0099 83.0989 18.4726 -162.4186 -128.2732 52.758 110.4416 -68.5272 -4.4918 176.5395 178.7407 -0.4999 -0.3093 -179.55 -178.5897 0.9591 0.3124 179.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3593 LenP2D= 12772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00264 0.00432 0.00595 0.00712 0.01626 0.01695 0.01707 0.02281 0.02969 0.02999 0.03005 0.03034 0.03324 0.04064 0.04242 0.04345 0.04914 0.05385 0.05470 0.06064 0.08997 0.09861 0.12162 0.13062 0.14254 0.15751 0.15977 0.16000 0.16000 0.16011 0.16048 0.16161 0.17576 0.20465 0.21881 0.22058 0.22195 0.22854 0.24620 0.26739 0.28905 0.28986 0.31300 0.31844 0.31953 0.32433 0.32766 0.32783 0.32994 0.34548 0.34601 0.35904 0.35976 0.36034 0.36827 0.44396 0.45715 0.46226 0.47084 0.59234 0.60720 0.86329 RFO step: Lambda=-2.97749498D-08. 1 2 0.00124616 0.00000097 0.00000066 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.39821 2.61211 1.93261 1.92793 2.94840 2.96044 2.91705 2.09451 2.86527 2.09677 2.09160 2.85978 2.09472 2.09031 2.56914 2.07898 2.56431 2.08351 2.07083 2.07513 2.07070 2.07442 2.12998 2.05747 2.09455 1.98347 2.03478 1.86596 1.89213 1.85801 1.81330 2.03886 1.85434 1.90983 1.87137 1.91701 1.86339 1.96604 1.86099 1.93066 1.90983 1.92688 1.86547 2.12855 2.10291 2.05134 2.18237 2.02657 2.07362 2.19295 2.01431 2.07577 2.12341 2.12231 2.03703 2.12361 2.12329 2.03619 -3.09507 0.01668 -0.00578 3.10598 0.97760 -1.10856 -3.11426 -1.24250 2.95453 0.94882 3.02228 0.93612 -1.06959 1.03986 3.13503 -1.12598 -2.95088 -0.85572 1.16646 -1.00943 1.08574 3.10791 -2.70691 0.46405 1.31195 -1.80026 -0.65938 2.51159 2.21832 -0.96186 -1.98784 1.11516 0.03060 3.13360 -2.21511 0.94588 2.00131 -1.12088 -0.04718 3.11382 3.09693 -0.01169 -0.00512 -3.11374 -3.11569 0.01072 0.00588 3.13229 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00009 0.00007 0.00005 0.00002 -0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00015 -0.00003 -0.00014 0.00000 0.00002 0.00002 -0.00003 0.00008 0.00000 -0.00001 -0.00007 0.00000 -0.00010 -0.00006 0.00010 0.00001 0.00005 -0.00002 -0.00003 0.00006 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00057 0.00092 -0.00003 0.00032 0.00082 0.00083 0.00089 0.00089 0.00090 0.00096 0.00080 0.00081 0.00087 0.00052 0.00058 0.00055 0.00060 0.00066 0.00063 0.00056 0.00062 0.00059 -0.00128 -0.00162 -0.00128 -0.00162 -0.00122 -0.00156 0.00058 0.00063 0.00055 0.00060 0.00046 0.00051 0.00096 0.00085 0.00101 0.00090 0.00088 0.00077 0.00003 0.00006 -0.00002 0.00000 -0.00014 -0.00013 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00018 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00008 0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00015 0.00001 0.00003 0.00005 0.00009 -0.00004 0.00009 0.00000 -0.00006 0.00001 0.00001 -0.00007 0.00001 0.00020 -0.00001 -0.00009 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00009 -0.00003 0.00003 -0.00008 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00022 -0.00014 0.00032 0.00040 0.00031 0.00035 0.00029 0.00040 0.00044 0.00038 0.00037 0.00041 0.00035 -0.00001 -0.00006 0.00001 -0.00018 -0.00023 -0.00017 -0.00005 -0.00010 -0.00003 0.00015 0.00007 0.00025 0.00017 0.00014 0.00007 0.00052 0.00057 0.00057 0.00062 0.00055 0.00060 -0.00057 -0.00042 -0.00052 -0.00038 -0.00043 -0.00028 -0.00004 -0.00007 -0.00009 -0.00012 0.00014 0.00002 -0.00001 -0.00014 0.00003 -0.00006 -0.00006 -0.00004 -0.00004 -0.00011 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00011 0.00004 0.00011 -0.00002 0.00006 0.00008 -0.00007 0.00000 -0.00006 -0.00007 -0.00009 0.00013 0.00010 -0.00007 0.00001 -0.00004 -0.00004 0.00008 -0.00007 0.00011 -0.00003 0.00007 -0.00009 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00036 0.00078 0.00029 0.00072 0.00113 0.00118 0.00118 0.00129 0.00134 0.00134 0.00117 0.00122 0.00122 0.00051 0.00053 0.00056 0.00042 0.00043 0.00046 0.00051 0.00052 0.00056 -0.00113 -0.00155 -0.00103 -0.00144 -0.00108 -0.00150 0.00110 0.00120 0.00112 0.00122 0.00101 0.00111 0.00039 0.00043 0.00049 0.00052 0.00045 0.00049 -0.00001 -0.00001 -0.00011 -0.00012 0.00000 -0.00012 -0.00004 -0.00016 2.39824 2.61205 1.93254 1.92789 2.94835 2.96033 2.91710 2.09457 2.86525 2.09678 2.09161 2.85980 2.09474 2.09030 2.56917 2.07899 2.56433 2.08351 2.07081 2.07513 2.07069 2.07440 2.12999 2.05744 2.09457 1.98347 2.03478 1.86594 1.89203 1.85806 1.81341 2.03884 1.85440 1.90991 1.87130 1.91701 1.86333 1.96597 1.86089 1.93080 1.90993 1.92680 1.86548 2.12851 2.10287 2.05142 2.18230 2.02668 2.07359 2.19302 2.01422 2.07579 2.12339 2.12232 2.03704 2.12360 2.12330 2.03619 -3.09472 0.01747 -0.00548 3.10670 0.97873 -1.10738 -3.11308 -1.24121 2.95586 0.95016 3.02344 0.93733 -1.06837 1.04038 3.13556 -1.12542 -2.95047 -0.85528 1.16692 -1.00892 1.08626 3.10847 -2.70804 0.46251 1.31093 -1.80171 -0.66046 2.51009 2.21942 -0.96066 -1.98673 1.11638 0.03161 3.13471 -2.21472 0.94631 2.00180 -1.12035 -0.04672 3.11431 3.09693 -0.01170 -0.00523 -3.11386 -3.11569 0.01061 0.00584 3.13213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.005291 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.251342e-08 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 6 6 18 19 4 5 6 11 7 12 13 8 14 15 9 16 10 17 20 21 22 23 1.2691 1.3823 1.0227 1.0202 1.5602 1.5666 1.5436 1.1084 1.5162 1.1096 1.1068 1.5133 1.1085 1.1061 1.3595 1.1001 1.357 1.1025 1.0958 1.0981 1.0958 1.0977 -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 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 6 6 18 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 1 1 2 4 4 9 5 5 10 7 7 20 8 8 22 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 10 10 10 18 19 19 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 2 3 3 9 16 16 10 17 17 20 21 21 22 23 23 122.0391 117.8844 120.0087 113.6447 116.5841 106.9118 108.4113 106.4562 103.8947 116.8179 106.2458 109.425 107.2216 109.8368 106.7644 112.6459 106.6268 110.6189 109.4253 110.4019 106.8836 121.9569 120.4877 117.5331 125.0406 116.114 118.8096 125.6466 115.4115 118.9329 121.6622 121.5993 116.7132 121.6739 121.6557 116.6651 -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 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 18 18 19 19 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 5 5 11 11 3 3 12 12 13 13 3 3 14 14 15 15 4 4 16 16 5 5 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 1 3 1 3 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 9 16 9 16 9 16 10 17 10 17 10 17 20 21 20 21 22 23 22 -177.3346 0.9559 -0.331 177.9595 56.0126 -63.5157 -178.434 -71.1899 169.2818 54.3636 173.1637 53.6354 -61.2828 59.5799 179.6242 -64.5139 -169.0732 -49.0289 66.833 -57.8361 62.2083 178.0701 -155.0948 26.5883 75.1694 -103.1475 -37.7795 143.9036 127.1001 -55.1108 -113.8951 63.894 1.753 179.5421 -126.9165 54.1951 114.6669 -64.2216 -2.703 178.4085 177.4412 -0.6697 -0.2931 -178.404 -178.5159 0.6143 0.3369 -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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258118 0.000000 2.430376 2.502403 0.000000 3.637527 2.954147 1.539059 0.000000 2.765785 3.789004 1.541200 2.548732 0.000000 1.220344 1.398889 1.531778 2.566360 2.499880 0.000000 3.842636 3.163886 2.545117 1.499808 3.236962 2.952853 0.000000 4.182585 5.001189 2.519289 3.142694 1.498770 3.822178 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85927 0.97021 0.83340 1.25793 1.11440 1.04356 0.40082 0.32079 0.28992 1.15916 0.83122 0.82907 0.73133 0.99684 1.02859 1.11399 0.23148 0.27888 0.41767 1.17431 0.81408 0.72632 0.58158 0.85372 0.87789 0.90238 0.04215 0.04200 0.15867 1.17425 0.81420 0.72398 0.65743 0.92110 0.87464 0.88999 0.24536 0.10649 0.11250 1.17424 0.81418 0.72435 0.66510 0.89218 0.90430 0.88820 0.13330 0.19467 0.12137 1.17456 0.81399 0.79270 0.25324 0.89413 0.80166 0.78671 0.13015 0.07738 0.10641 1.17446 0.81414 0.76391 0.41890 0.74078 0.93835 0.91160 0.21379 -0.01815 0.03593 1.17447 0.81410 0.76271 0.42728 0.92650 0.77338 0.88842 -0.02565 0.19482 0.09666 1.17439 0.81426 0.75199 0.58855 0.76524 0.93987 0.93883 0.28602 0.11878 0.26190 1.17441 0.81425 0.75479 0.57692 0.94238 0.79511 0.90191 0.13821 0.28595 0.23287 0.50672 0.24990 0.50336 0.24863 0.51425 0.27830 0.50041 0.24032 0.51292 0.27480 0.51741 0.25177 0.51916 0.25808 0.50132 0.17999 0.49480 0.18223 0.51950 0.25677 0.52095 0.25437 0.52050 0.26042 0.52019 0.25309 0.5593 -2.7266 -2.0741 3.4712 -61.8382 -61.9150 -59.9585 8.0822 3.7180 -2.2383 -0.6010 -0.6777 1.2787 8.0822 3.7180 -2.2383 -19.1496 -18.1972 11.1243 -9.3757 -15.1266 -0.2284 2.9993 -4.4387 -6.0028 0.1338 -1000.0352 -1044.0917 -200.2746 -66.6172 22.8286 -145.4975 -3.6429 21.2533 1.1486 -382.8107 -231.3860 -194.9963 -8.5324 6.6974 -39.4260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319087 0.000000 2.445643 2.503229 0.000000 3.773349 2.947816 1.560224 0.000000 3.125371 3.421851 1.566597 2.617083 0.000000 1.269077 1.382270 1.543636 2.640587 2.522813 0.000000 4.591807 3.095445 2.620655 1.516235 3.157717 3.338673 0.000000 4.444617 4.796533 2.563211 3.110100 1.513328 3.881435 3.700570 0.000000 5.382669 3.455341 3.748598 2.552327 4.453310 4.120031 1.359528 5.058896 0.000000 5.658517 5.702458 3.697876 3.881056 2.554426 4.991785 4.046388 1.356976 5.333416 0.000000 2.552276 3.284469 1.108369 2.160762 2.160202 2.105471 3.520371 2.750922 4.609105 4.036849 0.000000 4.536490 4.027074 2.152684 1.109564 2.841733 3.534268 2.127506 2.751120 3.195347 3.392574 2.393582 0.000000 3.919780 3.003467 2.192716 1.106827 3.560928 2.859349 2.159400 4.103171 2.673580 4.940823 2.493243 1.778947 0.000000 2.747835 3.699906 2.162573 3.536183 1.108478 2.618468 4.165608 2.152830 5.401677 3.227209 2.456689 3.811731 4.343110 0.000000 3.576737 3.317965 2.213201 2.916721 1.106146 2.827609 2.894398 2.163520 4.095611 2.691039 3.091088 3.294021 3.914558 1.778903 0.000000 4.928961 3.610396 2.941901 2.231084 2.892794 3.747643 1.100148 3.298933 2.121364 3.353829 3.903581 2.569403 3.124493 3.925322 2.359974 0.000000 4.603299 5.293471 2.846699 3.434478 2.222103 4.207743 4.357112 1.102546 5.689188 2.122405 2.583871 2.896440 4.249663 2.593375 3.123690 4.157888 0.000000 3.243092 1.022691 2.685742 2.594454 3.563434 2.111025 2.324654 4.791516 2.477561 5.519089 3.607032 3.688572 2.684409 4.103128 3.288724 2.919391 5.385220 0.000000 2.537161 1.020217 3.431348 3.955424 4.258823 2.066543 4.037187 5.697734 4.216283 6.612852 4.109815 5.037316 3.907338 4.354930 4.104208 4.518832 6.185735 1.769289 0.000000 6.207987 4.160400 4.653575 3.548841 5.128242 4.957986 2.147839 5.701629 1.095834 5.766734 5.585951 4.107636 3.766304 6.074162 4.572265 2.465109 6.445623 3.143043 4.806026 0.000000 5.499921 3.564297 4.069192 2.822146 5.074444 4.291474 2.149107 5.718959 1.098110 6.146156 4.773417 3.501576 2.484417 5.963033 4.879562 3.111774 6.200528 2.668310 4.231343 1.867770 0.000000 6.585754 6.718223 4.581161 4.645678 3.548958 5.958663 4.876314 2.145604 6.118551 1.095768 4.750789 3.950540 5.641619 4.144720 3.783353 4.226487 2.465960 6.516312 7.649386 6.537798 6.896102 0.000000 5.918731 5.654475 4.047926 4.141604 2.830501 5.164729 3.909400 2.147075 5.093615 1.097735 4.628707 3.846874 5.242332 3.534389 2.510622 2.994192 3.113028 5.370651 6.519073 5.336162 6.032117 1.866911 0.000000 1.3716844 1.0463631 0.6602800 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3602 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.721955474686 -441.726492368202 -0.004536893516 -441.898861357868 -0.172368989666 -441.840042393067 0.058818964801 -441.976169014850 -0.136126621782 -441.992544104370 -0.016375089521 -441.992784748455 -0.000240644084 -441.992917975385 -0.000133226930 -441.992931694717 -0.000013719332 -441.993030424734 -0.000098730017 -441.993029797287 0.000000627447 -441.993030857771 -0.000001060484 -441.993030867830 -0.000000010059 -441.993030883448 -0.000000015618 -441.993030886292 -0.000000002844 -441.993030886341 -0.000000000049 -441.993030886343 -0.000000000003 -441.993030886346 -0.000000000003 -441.993030886 18 4.402225812233e+02 -2.070905050519e+03 6.679708757111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20034806e-01 -1.07274241e+00 -8.16019939e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018705995 0.046352179 0.046170237 0.008984048 0.000770912 0.000088241 -0.000655605 0.007185509 -0.005830097 0.008207836 -0.000620184 -0.013484877 -0.006978213 0.008744405 0.007370743 -0.000988161 -0.039967509 -0.040974388 0.002438804 0.016957513 -0.002644414 -0.018681812 -0.002889515 0.000656994 -0.002835670 -0.022893209 0.007915571 0.024981774 0.001674819 0.001758239 0.000973120 -0.002371618 0.006676962 -0.003924187 0.002885792 0.000340185 -0.000101548 -0.003041907 0.001507440 0.000203568 -0.005495413 -0.003506870 0.002224549 0.000406637 -0.002140553 0.000166077 -0.001546460 0.005979985 0.001719159 0.003504463 -0.005854418 0.007266975 -0.008567470 -0.008650294 -0.008141012 0.004338084 0.004948469 -0.000120211 -0.003521496 0.011461202 -0.000436288 -0.001326137 -0.014337202 0.007279380 0.005614304 -0.008937872 -0.002876589 -0.006193698 0.011486717 0.046352179 0.012976155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.005670813564 -442.005751671921 -0.000080858357 -442.005751759086 -0.000000087164 -442.005751874155 -0.000000115069 -442.005752035265 -0.000000161110 -442.005752044665 -0.000000009400 -442.005752045441 -0.000000000776 -442.005752045482 -0.000000000041 -442.005752045478 0.000000000004 -442.005752045486 -0.000000000009 -442.005752045 10 4.397008618785e+02 -2.060996286599e+03 6.632797697320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.724414 -14.013947 -9.997326 -9.923188 -9.921155 -9.912577 -9.912231 -9.908945 -9.906475 -9.897622 -0.936927 -0.820253 -0.753274 -0.718241 -0.682084 -0.623218 -0.583299 -0.529399 -0.513748 -0.495886 -0.485822 -0.439154 -0.416981 -0.410912 -0.400238 -0.384977 -0.370060 -0.355780 -0.347806 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13251 0.85920 0.97193 0.85611 1.19162 1.09485 1.09217 0.36137 0.31232 0.40057 1.15915 0.83125 0.82815 0.72483 1.00683 1.00900 1.12168 0.23903 0.22507 0.45988 1.17435 0.81408 0.72749 0.59622 0.84574 0.86963 0.90051 0.03731 0.04852 0.12677 1.17426 0.81420 0.72184 0.68478 0.91984 0.87556 0.88205 0.20128 0.10285 0.13571 1.17428 0.81418 0.72558 0.66527 0.87617 0.90692 0.88780 0.11865 0.20306 0.14645 1.17461 0.81400 0.79290 0.26389 0.89523 0.81947 0.74255 0.13370 0.04915 0.15964 1.17450 0.81409 0.76197 0.46056 0.78168 0.91570 0.86879 0.18995 -0.00620 0.08111 1.17451 0.81413 0.76281 0.44608 0.90558 0.76526 0.89279 -0.03401 0.20181 0.09392 1.17444 0.81422 0.75169 0.60792 0.80386 0.91317 0.89592 0.26998 0.12136 0.26502 1.17446 0.81429 0.75430 0.58950 0.93157 0.78366 0.89348 0.16064 0.28367 0.20684 0.51163 0.25082 0.50730 0.26019 0.51166 0.26586 0.50666 0.24001 0.51395 0.26839 0.51511 0.24828 0.51453 0.26708 0.48302 0.17776 0.48935 0.18428 0.51215 0.26580 0.51191 0.25876 0.51280 0.26765 0.51283 0.27318 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 O N C C C C C C C C H H H H H H H H H H H H H -0.272651 -0.604882 -0.140636 -0.512354 -0.518354 0.154853 -0.042143 -0.022880 -0.617589 -0.592404 0.237551 0.232505 0.222474 0.253330 0.217660 0.236611 0.218389 0.339228 0.326373 0.222043 0.229330 0.219552 0.213992 0.00000 7.80388355e-01 -1.27806101e+00 2.87308592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9835 -3.2485 0.7303 3.8756 -66.3925 -63.8166 -58.9217 10.6550 -3.5239 -1.3159 -3.3489 -0.7729 4.1219 10.6550 -3.5239 -1.3159 9.9112 -23.9737 30.7867 2.2259 -24.1223 25.8235 2.6121 -2.9233 12.5765 -8.9589 -1115.8064 -998.8257 -210.6507 31.3153 -88.4042 -53.6909 -5.6479 -37.7119 8.6923 -406.8179 -226.4974 -196.4872 -2.0239 -25.8857 -21.0964 0 -442.005752 2.606E-9 1.731E-5 -2.4898496,-0.5746652,3.0645148,7.9217601,-2.619916,-0.9783073 C01 [X(C8H13N1O1)] 0.7803884 -1.278061 0.2873086 @ -0.000015005 -0.000001365 -0.000010094 0.000009401 -0.000018155 0.000006762 0.000035561 0.000023497 -0.000015744 -0.000030656 0.000007988 0.000005977 -0.000049217 -0.000036131 -0.000008057 0.000018584 -0.000021133 0.000074762 0.000018675 0.000036473 -0.000000069 0.000019518 -0.000010457 -0.000003423 -0.000008907 -0.000020479 -0.000004092 0.000003782 -0.000003343 -0.000000289 0.000002056 0.000000057 -0.000019669 0.000005317 -0.000016203 0.000000762 0.000003274 0.000000048 -0.000005808 -0.000018459 0.000003404 0.000000342 0.000009459 0.000013721 -0.000002422 -0.000005085 0.000000923 0.000006503 -0.000014813 0.000004110 -0.000000721 -0.000015136 0.000027704 0.000001134 0.000022389 -0.000005830 -0.000013726 0.000005561 0.000003882 -0.000004357 0.000004368 -0.000004264 0.000005758 -0.000005289 0.000002061 -0.000002241 0.000004623 0.000013494 -0.000011289 126.0917 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000181288 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2853.inp" -scrdir="/scratch/" chk=000181288-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 000181288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000045 0.029323 0.008060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.0099382696 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319087 0.000000 2.445644 2.503229 0.000000 3.773349 2.947816 1.560224 0.000000 3.125371 3.421850 1.566597 2.617083 0.000000 1.269077 1.382270 1.543636 2.640587 2.522813 0.000000 4.591807 3.095445 2.620655 1.516235 3.157717 3.338674 0.000000 4.444616 4.796533 2.563211 3.110100 1.513328 3.881435 3.700570 0.000000 5.382668 3.455341 3.748597 2.552326 4.453310 4.120031 1.359528 5.058896 0.000000 5.658516 5.702457 3.697875 3.881056 2.554426 4.991784 4.046388 1.356976 5.333415 0.000000 2.552276 3.284469 1.108369 2.160762 2.160202 2.105470 3.520370 2.750922 4.609104 4.036849 0.000000 4.536490 4.027074 2.152684 1.109564 2.841734 3.534268 2.127506 2.751120 3.195346 3.392573 2.393582 0.000000 3.919779 3.003467 2.192716 1.106826 3.560928 2.859349 2.159399 4.103170 2.673580 4.940822 2.493242 1.778947 0.000000 2.747836 3.699906 2.162574 3.536183 1.108479 2.618469 4.165608 2.152829 5.401677 3.227209 2.456689 3.811732 4.343110 0.000000 3.576737 3.317965 2.213201 2.916722 1.106146 2.827609 2.894398 2.163520 4.095611 2.691038 3.091088 3.294021 3.914557 1.778903 0.000000 4.928961 3.610396 2.941901 2.231085 2.892794 3.747643 1.100148 3.298934 2.121363 3.353829 3.903581 2.569403 3.124493 3.925323 2.359975 0.000000 4.603298 5.293470 2.846699 3.434478 2.222103 4.207743 4.357112 1.102546 5.689187 2.122404 2.583871 2.896440 4.249662 2.593374 3.123690 4.157889 0.000000 3.243092 1.022691 2.685741 2.594454 3.563434 2.111025 2.324654 4.791516 2.477561 5.519089 3.607031 3.688572 2.684408 4.103129 3.288724 2.919392 5.385219 0.000000 2.537160 1.020217 3.431348 3.955424 4.258823 2.066543 4.037187 5.697734 4.216283 6.612851 4.109814 5.037316 3.907338 4.354930 4.104208 4.518832 6.185734 1.769288 0.000000 6.207987 4.160400 4.653576 3.548841 5.128243 4.957986 2.147839 5.701629 1.095835 5.766734 5.585951 4.107636 3.766304 6.074163 4.572265 2.465109 6.445623 3.143044 4.806027 0.000000 5.499921 3.564297 4.069192 2.822146 5.074444 4.291474 2.149108 5.718959 1.098110 6.146155 4.773416 3.501576 2.484417 5.963034 4.879562 3.111774 6.200528 2.668310 4.231343 1.867770 0.000000 6.585754 6.718222 4.581160 4.645678 3.548958 5.958663 4.876314 2.145604 6.118551 1.095768 4.750789 3.950540 5.641618 4.144720 3.783353 4.226487 2.465960 6.516312 7.649386 6.537798 6.896101 0.000000 5.918731 5.654474 4.047926 4.141604 2.830501 5.164729 3.909399 2.147075 5.093614 1.097735 4.628706 3.846874 5.242331 3.534389 2.510621 2.994192 3.113028 5.370651 6.519073 5.336162 6.032116 1.866911 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,8.3,10.1/rA:23O1NCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s7;s8;s3;s4;s4;s5;s5;s7;s8;s2;s2;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3716845 1.0463633 0.6602801 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= 3741 NPrTT= 18777 LenC2= 3602 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.752591259987 -441.711798736491 0.040792523495 -441.901593464089 -0.189794727597 -441.846953551386 0.054639912702 -441.977757794742 -0.130804243356 -442.004917419078 -0.027159624336 -442.005321260485 -0.000403841406 -442.005623658642 -0.000302398157 -442.005633146217 -0.000009487575 -442.005633649922 -0.000000503705 -442.005773201421 -0.000139551500 -442.005773280039 -0.000000078617 -442.005773255535 0.000000024503 -442.005773329421 -0.000000073885 -442.005773332396 -0.000000002975 -442.005773333027 -0.000000000631 -442.005773333054 -0.000000000028 -442.005773333060 -0.000000000005 -442.005773333 18 4.397007999080e+02 -2.060996312290e+03 6.632798007794e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33088203. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.60D+02 5.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 7.11D+01 2.22D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 1.95D-01 4.47D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.04D-04 1.01D-03. 32 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 4.19D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 2.02D-13 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.449 -0.767 104.576 0.427 -9.133 71.362 175.059 -2.486 193.488 -2.215 -28.497 119.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT662.500S 2017-09-19T17:16:49.000+02:00 -18.72441 -14.01394 -9.99733 -9.92319 -9.92116 -9.91259 -9.91222 -9.90895 -9.90648 -9.89762 -0.93693 -0.82025 -0.75328 -0.71824 -0.68208 -0.62322 -0.58330 -0.52940 -0.51375 -0.49589 -0.48582 -0.43916 -0.41698 -0.41092 -0.40024 -0.38498 -0.37006 -0.35578 -0.34781 -0.32851 -0.32476 -0.31268 -0.30304 -0.29132 -0.24471 -0.23039 -0.22215 -0.19449 -0.04540 -0.03290 -0.01361 0.07313 0.08154 0.09978 0.10424 0.11486 0.11979 0.12794 0.12966 0.14192 0.14341 0.15454 0.16161 0.17242 0.17989 0.18867 0.20404 0.21038 0.22788 0.24618 0.26571 0.26735 0.27930 0.28659 0.29447 0.30539 0.31757 0.32733 0.34646 0.35376 0.36596 0.37833 0.38234 0.39884 0.42019 0.42883 0.44409 0.45451 0.47484 0.48746 0.50548 0.51645 0.53367 0.54636 0.55948 0.56114 0.57863 0.60259 0.62020 0.65730 0.75204 0.78937 0.81224 0.81920 0.84960 0.86983 0.88277 0.90796 0.97773 0.99788 1.02090 1.02569 1.06478 1.07306 1.11177 1.13174 1.15250 1.17607 1.19833 1.21545 1.26891 1.29199 1.35783 1.38847 1.44568 1.70879 22.37368 22.42829 22.48389 22.58404 22.64093 22.66251 22.67946 22.68974 31.46119 41.57373 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 O N C C C C C C C C H H H H H H H H H H H H H -0.272621 -0.604865 -0.140735 -0.512354 -0.518289 0.154841 -0.042094 -0.022867 -0.617599 -0.592387 0.237563 0.232526 0.222469 0.253313 0.217671 0.236582 0.218373 0.339217 0.326369 0.222047 0.229326 0.219557 0.213959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.272621 0.060720 0.096828 -0.057359 -0.047305 0.154841 0.194488 0.195506 -0.166226 -0.158871 0.00000 1.42442993e-01 1.51078368e+00 -1.48584686e-01 1.10448534e+02 -7.66713630e-01 1.04575707e+02 4.27304252e-01 -9.13292046e+00 7.13617099e+01 -11.6183 -2.4759 -0.0006 -0.0005 -0.0002 15.3563 33.8742 62.6803 73.3523 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 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 33.4825 62.5159 73.3221 105.2210 129.7802 163.3180 224.0816 251.4833 306.5530 351.0070 383.4868 408.6463 520.0104 541.8681 596.3860 625.5395 634.6151 685.9461 720.2287 782.3247 855.5422 908.0262 925.4101 938.0372 942.0687 953.0470 986.3416 1008.8500 1016.7290 1070.8018 1088.8930 1095.2139 1149.4010 1207.3976 1220.3950 1257.2829 1283.7640 1291.9362 1299.8253 1318.0199 1338.9534 1363.9780 1426.1415 1427.2992 1453.4679 1465.7560 1586.5118 1633.2074 1645.2607 1657.2825 2970.3864 2980.2604 3002.6736 3036.7046 3041.7450 3071.2518 3081.0253 3088.2778 3100.8736 3191.6211 3193.4013 3459.0608 3632.0000 4.2448 3.7524 2.4885 2.4309 3.2443 3.1807 2.6268 2.6098 3.0627 3.0634 2.3799 2.0683 2.2732 1.8119 1.4401 1.4299 1.2102 1.8684 2.9778 2.7789 2.1530 1.6671 1.6428 2.2206 1.3578 1.3773 1.6120 1.1560 1.1798 1.6098 1.6441 3.1392 2.1509 1.3058 1.3291 1.2686 1.2973 1.2574 1.2684 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