Gaussian 09 GINC-KIMIK2069 CBGUSER 000250507 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24291.inp" -scrdir="/scratch/" chk=000250507.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 4 25 3 4 12 13 5 6 7 14 8 9 10 15 16 17 18 11 19 20 21 22 11 23 24 1.4485 0.9718 1.5023 1.5386 1.116 1.1066 1.4108 1.4039 1.525 1.1141 1.4042 1.4956 1.3962 1.09 1.0973 1.1038 1.094 1.3962 1.0884 1.1055 1.0994 1.0971 1.3976 1.0878 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 3 3 3 4 4 12 2 2 5 1 1 1 2 2 7 3 3 8 3 3 10 4 4 4 16 16 17 5 5 11 5 5 5 20 20 21 6 6 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 25 4 12 13 12 13 13 5 6 6 2 7 14 7 14 14 8 9 9 10 15 15 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 11 23 23 10 24 24 111.3132 111.5853 110.5303 111.8041 107.8047 110.8647 103.9158 122.186 118.4744 119.3396 103.0294 110.1535 106.717 113.819 111.3417 111.2403 119.3658 121.4566 119.1776 120.8426 119.5284 119.6291 111.2715 110.7634 112.2493 107.1823 107.7187 107.4253 120.7565 119.72 119.5235 111.0618 111.1749 112.7211 107.4462 107.1309 107.0352 119.7857 120.0261 120.1881 119.9088 119.9716 120.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 6 6 2 2 5 5 1 1 1 2 2 2 14 14 14 3 3 9 9 3 3 3 8 8 8 3 3 15 15 5 5 19 19 6 6 23 23 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 7 14 5 6 5 6 5 6 1 7 14 1 7 14 1 7 14 8 9 8 9 10 15 10 15 16 17 18 16 17 18 16 17 18 11 19 11 19 20 21 22 20 21 22 11 23 11 23 10 24 10 24 8 24 8 24 166.4854 44.7171 -76.1577 94.4787 -85.4428 -145.568 34.5106 -30.3281 149.7505 144.1688 -96.5745 30.1272 22.6228 141.8795 -91.4188 -90.5017 28.755 155.4567 179.6918 -0.2767 -0.3874 179.6441 -179.8153 0.1732 0.2609 -179.7505 44.7017 163.8211 -76.1043 -70.4193 48.7001 168.7747 162.826 -78.0546 42.02 0.2477 -179.7351 -179.7831 0.2341 -54.2853 65.2996 -174.5142 125.7462 -114.669 5.5172 0.0127 179.9304 -179.9758 -0.0581 0.0262 -179.9687 -179.991 0.0141 -0.1575 179.8374 179.9249 -0.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4290 LenP2D= 15115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.97D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00285 0.00410 0.00784 0.00872 0.01498 0.01780 0.02072 0.02088 0.02098 0.02125 0.02133 0.02168 0.02314 0.04322 0.04733 0.05081 0.05465 0.05617 0.05694 0.07137 0.07240 0.07568 0.09376 0.13456 0.15587 0.15802 0.15945 0.15996 0.16000 0.16000 0.16017 0.16029 0.16066 0.16154 0.16344 0.16889 0.19192 0.21182 0.22001 0.22621 0.24494 0.24863 0.27609 0.28812 0.30308 0.32019 0.32151 0.32458 0.32815 0.33214 0.33503 0.33699 0.33756 0.34009 0.34056 0.34416 0.34837 0.34997 0.35046 0.35111 0.38352 0.41485 0.43020 0.45670 0.46009 0.46500 0.47228 0.52664 RFO step: Lambda=-2.41636140D-08. 1 2 3 0.00129640 0.00000216 0.00000000 0.00000208 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.79896 1.87292 2.87953 2.92476 2.09078 2.08597 2.70044 2.68282 2.90657 2.10238 2.68256 2.87534 2.66687 2.07448 2.08877 2.08786 2.09254 2.66894 2.07318 2.08906 2.09128 2.08528 2.66982 2.07074 2.07093 1.89887 1.97386 1.92090 1.95619 1.85825 1.88342 1.86547 2.13874 2.06855 2.07585 1.82470 1.93889 1.90700 1.99067 1.89478 1.90514 2.07330 2.12804 2.08175 2.12461 2.07264 2.08586 1.92388 1.93330 1.93820 1.90048 1.88832 1.87828 2.12414 2.07427 2.08477 1.95538 1.94893 1.93273 1.86550 1.88014 1.87738 2.08305 2.09871 2.10141 2.08538 2.09583 2.10196 3.05678 0.90187 -1.20103 1.85261 -1.27829 -2.35477 0.79752 -0.28128 2.87101 2.99457 -1.16749 0.96072 0.88289 3.00402 -1.15095 -1.11458 1.00655 3.13476 -3.12214 0.03439 0.00871 -3.11794 3.12148 -0.03406 -0.00981 3.11784 0.97588 3.08043 -1.11664 -1.08081 1.02375 3.10986 3.07987 -1.09876 0.98736 -0.00091 -3.13848 3.12615 -0.01143 -1.03374 1.05828 -3.13324 2.12287 -2.06830 0.02337 0.00280 3.13769 -3.12474 0.01016 -0.00614 -3.13986 3.13141 -0.00231 0.00518 3.13888 -3.12970 0.00399 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00001 0.00005 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00008 -0.00006 0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00012 -0.00011 -0.00004 0.00008 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00001 -0.00011 -0.00007 -0.00011 0.00005 0.00004 0.00018 -0.00001 0.00013 -0.00012 0.00003 -0.00004 0.00001 0.00002 0.00012 -0.00013 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00009 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00079 -0.00074 -0.00085 0.00037 0.00044 0.00028 0.00035 0.00034 0.00041 -0.00030 -0.00042 -0.00013 -0.00018 -0.00031 -0.00002 -0.00024 -0.00036 -0.00007 0.00025 0.00030 0.00019 0.00023 -0.00017 -0.00020 -0.00011 -0.00014 0.00114 0.00117 0.00120 0.00129 0.00132 0.00135 0.00107 0.00111 0.00114 -0.00006 0.00000 -0.00010 -0.00004 -0.00254 -0.00248 -0.00244 -0.00250 -0.00244 -0.00240 -0.00011 -0.00008 -0.00008 -0.00005 -0.00015 -0.00004 -0.00021 -0.00010 0.00024 0.00012 0.00020 0.00009 0.00001 0.00002 -0.00002 -0.00011 0.00002 -0.00003 -0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 0.00007 0.00001 0.00008 -0.00013 0.00005 -0.00005 0.00005 0.00000 0.00006 0.00006 -0.00003 -0.00012 0.00003 0.00001 0.00001 -0.00008 0.00007 -0.00001 0.00003 -0.00001 0.00005 -0.00010 0.00013 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00013 0.00009 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00109 -0.00102 -0.00104 0.00013 0.00009 0.00023 0.00019 0.00035 0.00030 0.00034 0.00039 0.00034 0.00025 0.00029 0.00024 0.00021 0.00026 0.00021 -0.00008 -0.00020 -0.00004 -0.00016 -0.00007 0.00002 -0.00011 -0.00003 0.00013 0.00006 0.00002 0.00009 0.00002 -0.00002 0.00013 0.00006 0.00002 0.00006 0.00002 0.00017 0.00014 -0.00136 -0.00138 -0.00128 -0.00148 -0.00150 -0.00140 0.00025 0.00009 0.00016 0.00000 0.00008 -0.00002 0.00011 0.00002 -0.00023 -0.00013 -0.00007 0.00003 0.00024 0.00001 0.00003 -0.00006 0.00001 -0.00002 -0.00005 -0.00001 -0.00009 -0.00005 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00012 -0.00018 0.00003 0.00009 0.00009 -0.00009 0.00008 0.00000 0.00002 -0.00001 -0.00005 -0.00001 -0.00014 -0.00007 0.00006 0.00019 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00007 0.00002 0.00000 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00009 0.00010 -0.00004 0.00002 -0.00008 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00188 -0.00176 -0.00190 0.00050 0.00053 0.00051 0.00054 0.00069 0.00071 0.00005 -0.00003 0.00021 0.00007 -0.00002 0.00023 -0.00002 -0.00011 0.00014 0.00017 0.00009 0.00015 0.00007 -0.00024 -0.00018 -0.00022 -0.00016 0.00126 0.00123 0.00122 0.00138 0.00134 0.00133 0.00120 0.00117 0.00116 -0.00001 0.00002 0.00007 0.00010 -0.00390 -0.00386 -0.00372 -0.00398 -0.00394 -0.00380 0.00014 0.00002 0.00008 -0.00004 -0.00007 -0.00006 -0.00010 -0.00009 0.00001 -0.00001 0.00013 0.00012 2.79919 1.87293 2.87956 2.92470 2.09079 2.08595 2.70039 2.68281 2.90649 2.10233 2.68257 2.87531 2.66684 2.07447 2.08876 2.08784 2.09255 2.66892 2.07317 2.08912 2.09123 2.08527 2.66981 2.07074 2.07092 1.89875 1.97368 1.92092 1.95628 1.85833 1.88333 1.86555 2.13874 2.06857 2.07583 1.82465 1.93889 1.90685 1.99060 1.89484 1.90533 2.07331 2.12809 2.08169 2.12462 2.07263 2.08585 1.92395 1.93332 1.93820 1.90040 1.88831 1.87826 2.12415 2.07427 2.08476 1.95529 1.94903 1.93269 1.86552 1.88006 1.87745 2.08305 2.09871 2.10140 2.08536 2.09584 2.10195 3.05490 0.90010 -1.20293 1.85311 -1.27776 -2.35426 0.79805 -0.28059 2.87172 2.99462 -1.16753 0.96094 0.88296 3.00400 -1.15072 -1.11460 1.00644 3.13490 -3.12197 0.03448 0.00886 -3.11787 3.12124 -0.03424 -0.01003 3.11767 0.97714 3.08166 -1.11542 -1.07943 1.02509 3.11119 3.08107 -1.09759 0.98851 -0.00091 -3.13846 3.12622 -0.01133 -1.03764 1.05442 -3.13695 2.11889 -2.07224 0.01957 0.00294 3.13771 -3.12466 0.01011 -0.00622 -3.13992 3.13131 -0.00240 0.00519 3.13887 -3.12957 0.00411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.007071 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354693e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 4 25 3 4 12 13 5 6 7 14 8 9 10 15 16 17 18 11 19 20 21 22 11 23 24 1.4811 0.9911 1.5238 1.5477 1.1064 1.1038 1.429 1.4197 1.5381 1.1125 1.4195 1.5216 1.4112 1.0978 1.1053 1.1048 1.1073 1.4123 1.0971 1.1055 1.1067 1.1035 1.4128 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 3 3 3 4 4 12 2 2 5 1 1 1 2 2 7 3 3 8 3 3 10 4 4 4 16 16 17 5 5 11 5 5 5 20 20 21 6 6 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 25 4 12 13 12 13 13 5 6 6 2 7 14 7 14 14 8 9 9 10 15 15 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 11 23 23 10 24 24 108.7972 113.094 110.0592 112.0814 106.4698 107.9121 106.8838 122.5408 118.5193 118.9372 104.5474 111.0905 109.2628 114.0569 108.5629 109.1564 118.7915 121.9278 119.2752 121.731 118.7534 119.5108 110.2302 110.7699 111.0507 108.8893 108.1926 107.6174 121.7042 118.847 119.4483 112.035 111.6654 110.7371 106.885 107.7242 107.5657 119.3499 120.2473 120.4017 119.4833 120.082 120.4332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 25 25 25 4 4 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 6 6 2 2 5 5 1 1 1 2 2 2 14 14 14 3 3 9 9 3 3 3 8 8 8 3 3 15 15 5 5 19 19 6 6 23 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 7 14 5 6 5 6 5 6 1 7 14 1 7 14 1 7 14 8 9 8 9 10 15 10 15 16 17 18 16 17 18 16 17 18 11 19 11 19 20 21 22 20 21 22 11 23 11 23 10 24 10 24 8 24 8 175.1407 51.6731 -68.8142 106.1467 -73.2404 -134.9186 45.6943 -16.1161 164.4967 171.576 -66.8924 55.0454 50.586 172.1175 -65.9447 -63.8605 57.671 179.6088 -178.8856 1.9705 0.4991 -178.6448 178.8478 -1.9516 -0.5618 178.6388 55.9135 176.4957 -63.9787 -61.9259 58.6563 178.1819 176.4636 -62.9541 56.5714 -0.052 -179.8218 179.115 -0.6548 -59.2288 60.635 -179.5212 121.6314 -118.5048 1.339 0.1602 179.7766 -179.0345 0.5819 -0.3519 -179.9009 179.4165 -0.1325 0.297 179.8444 -179.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338861 0.000000 3.603556 1.502344 0.000000 1.448456 1.538620 2.514986 0.000000 4.698516 2.550590 1.410828 3.419237 0.000000 4.125577 2.497831 1.403913 3.283967 2.429488 0.000000 2.438396 2.566748 3.416587 1.525009 3.794621 4.465829 0.000000 5.916228 3.825452 2.430035 4.627178 1.404170 2.787318 5.036308 0.000000 4.966179 2.991566 2.535635 3.696664 1.495585 3.812851 3.503116 2.501220 0.000000 5.473199 3.793371 2.435168 4.529023 2.811161 1.396162 5.556731 2.418385 4.306414 0.000000 6.242375 4.311799 2.810190 5.083009 2.434399 2.416834 5.795918 1.396217 3.792812 1.397578 0.000000 2.284850 1.115976 2.162961 2.159355 3.401997 2.656860 3.411208 4.546764 3.976859 4.024596 4.797341 0.000000 2.861949 1.106635 2.171805 2.191999 2.732247 3.382272 2.642291 4.106383 2.644376 4.564588 4.852232 1.750444 0.000000 2.065823 2.203695 2.598959 1.114107 3.530199 2.979287 2.190418 4.493187 4.108309 4.078015 4.722577 2.735516 3.092832 0.000000 3.773259 2.683318 2.160408 3.297470 3.416765 1.089971 4.698331 3.877284 4.692568 2.154527 3.403003 2.445231 3.683729 2.947743 0.000000 2.604748 2.921702 4.035729 2.178022 4.395981 5.177201 1.097265 5.729861 3.857191 6.344930 6.578367 3.613398 2.634348 3.092946 5.357658 0.000000 3.382912 2.751139 3.192141 2.176607 3.153076 4.377546 1.103829 4.325074 2.636368 5.281290 5.259327 3.791448 2.686855 2.661223 4.856950 1.771450 0.000000 2.856263 3.515583 4.251974 2.187690 4.617560 5.140397 1.094028 5.734331 4.373077 6.159992 6.417538 4.285241 3.719839 2.455677 5.305417 1.769627 1.771612 0.000000 6.803791 4.707896 3.417048 5.460891 2.161425 3.875731 5.635393 1.088429 2.697110 3.401949 2.152170 5.498925 4.820975 5.371856 4.965691 6.282811 4.774942 6.299643 0.000000 4.431768 2.890391 2.824065 3.143955 2.155733 4.153091 2.584743 3.269278 1.105477 4.822846 4.468245 3.975581 2.555559 3.613353 4.905133 2.959945 1.613229 3.383273 3.519877 0.000000 5.056491 3.033985 2.894750 3.996142 2.152504 4.202476 3.854124 3.200852 1.099389 4.822235 4.418671 3.849901 2.350120 4.624082 4.980970 3.926592 3.160896 4.845973 3.406983 1.777493 0.000000 6.010399 4.076402 3.456746 4.696083 2.169765 4.597884 4.342676 2.614872 1.097090 4.821784 4.008904 5.057777 3.725760 5.010831 5.565619 4.703038 3.343987 5.093652 2.345774 1.772051 1.766057 0.000000 6.100182 4.654448 3.418642 5.304899 3.898922 2.156942 6.439786 3.405609 5.394163 1.087766 2.159939 4.712333 5.498540 4.739265 2.479343 7.250700 6.250024 6.970768 4.301132 5.890453 5.890626 5.888326 0.000000 7.299494 5.399860 3.898296 6.135336 3.418147 3.404349 6.806210 2.156697 4.657308 2.159498 1.088112 5.861676 5.921796 5.707935 4.302746 7.613407 6.218037 7.374411 2.476166 5.369931 5.297053 4.678319 2.490574 0.000000 0.971813 3.212801 4.421478 2.016358 5.425575 4.940219 2.538227 6.631332 5.584862 6.240175 6.982046 3.255644 3.653284 2.449377 4.583036 2.647594 3.609254 2.595029 7.476148 4.901928 5.736394 6.578384 6.842449 8.019621 0.000000 1.9290339 0.7266453 0.5756988 -9.89253 -9.89186 -9.89088 -9.88728 -9.88722 -9.88568 -0.93089 -0.78198 -0.71708 -0.69623 -0.67205 -0.62978 -0.60609 -0.55093 -0.52932 -0.50609 -0.45998 -0.43882 -0.42295 -0.40436 -0.39805 -0.39007 -0.36320 -0.35937 -0.35610 -0.34620 -0.32983 -0.32445 -0.31550 -0.29823 -0.28885 -0.28272 -0.26686 -0.21676 -0.21114 -0.20686 -0.02808 -0.02409 0.05021 0.08666 0.10108 0.10321 0.11144 0.11401 0.12328 0.13175 0.14036 0.14524 0.15192 0.15311 0.16585 0.16865 0.18084 0.19465 0.19926 0.21985 0.22449 0.23443 0.25118 0.25987 0.26590 0.27225 0.28150 0.29472 0.30397 0.31683 0.34401 0.35072 0.35809 0.36337 0.38058 0.38486 0.38940 0.39874 0.40509 0.40923 0.42343 0.42716 0.43718 0.45171 0.45448 0.48200 0.49017 0.50267 0.53369 0.55208 0.56708 0.59475 0.61410 0.63813 0.64954 0.66577 0.67939 0.74551 0.76108 0.78259 0.80957 0.87893 0.89526 0.91450 0.92993 0.95477 0.97453 1.00456 1.01222 1.03332 1.05490 1.07468 1.08342 1.11070 1.13047 1.13714 1.18745 1.20757 1.22675 1.27833 1.30211 1.30694 1.33567 1.42604 1.48973 1.69863 22.31723 22.50862 22.54927 22.59316 22.63966 22.66095 22.67943 22.70377 22.71643 22.81837 41.51445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74761 -9.94856 -9.90369 -9.90039 -9.89313 -9.89253 -9.89186 -9.89088 -9.88728 -9.88722 -9.88568 -0.93089 -0.78198 -0.71708 -0.69623 -0.67205 -0.62978 -0.60609 -0.55093 -0.52932 -0.50609 -0.45998 -0.43882 -0.42295 -0.40436 -0.39805 -0.39007 -0.36320 -0.35937 -0.35610 -0.34620 -0.32983 -0.32445 -0.31550 -0.29823 -0.28885 -0.28272 -0.26686 -0.21676 -0.21114 -0.20686 -0.02808 -0.02409 0.05021 0.08666 0.10108 0.10321 0.11144 0.11401 0.12328 0.13175 0.14036 0.14524 0.15192 0.15311 0.16585 0.16865 0.18084 0.19465 0.19926 0.21985 0.22449 0.23443 0.25118 0.25987 0.26590 0.27225 0.28150 0.29472 0.30397 0.31683 0.34401 0.35072 0.35809 0.36337 0.38058 0.38486 0.38940 0.39874 0.40509 0.40923 0.42343 0.42716 0.43718 0.45171 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0.12171 0.49736 -0.09402 0.32129 -0.09546 -0.25428 -0.39042 0.02564 -0.35150 0.02575 0.48654 0.31297 -0.05879 -0.02289 -0.00320 0.17654 0.09216 -0.28797 -0.03988 -0.10367 0.19757 -0.17636 -0.10428 -0.22712 -0.08607 0.16069 -0.05783 -0.06359 -0.11484 -0.16712 -0.09208 -0.14035 0.25207 -0.04042 -0.02093 -0.18719 0.27083 -0.20195 -0.05768 -0.30503 -0.13810 -0.08381 -0.02770 0.14043 0.00243 -0.03721 0.09194 0.20522 1.48186 -0.07227 1.15179 -1.04904 -0.08895 0.20193 -0.20693 0.09695 0.11860 0.26253 0.06069 0.10331 0.07823 -0.08244 0.19006 -0.19841 0.13583 -0.05451 -0.25663 0.09005 0.11009 -0.33409 -0.20084 0.08924 -0.09060 -0.03002 -0.02073 0.00492 0.00160 0.00344 -0.01055 -0.02590 0.01459 0.00619 0.00177 -0.03603 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13231 0.85950 0.94364 0.90214 1.02294 1.24646 1.18881 0.24022 0.47337 0.44317 1.17422 0.81411 0.71989 0.72522 0.87034 0.94649 0.87918 0.07798 0.22893 0.14919 1.17436 0.81389 0.75328 0.40537 0.89191 0.92182 0.78783 -0.08436 -0.15492 0.14080 1.17449 0.81410 0.75208 0.51591 0.80859 0.83887 0.88691 0.02668 0.09593 0.12677 1.17436 0.81389 0.75627 0.37685 0.90307 0.90616 0.78970 -0.06279 -0.14004 0.16766 1.17436 0.81401 0.75324 0.53179 0.90754 0.93472 0.78780 0.09805 0.16808 0.23514 1.17422 0.81428 0.72758 0.68681 0.91463 0.88893 0.92600 0.23211 0.15249 0.22104 1.17437 0.81401 0.75381 0.52607 0.90352 0.93600 0.78883 0.11224 0.18407 0.23678 1.17415 0.81421 0.72196 0.73995 0.92752 0.89481 0.92596 0.22902 0.18384 0.23868 1.17438 0.81413 0.75449 0.51099 0.90663 0.93524 0.78376 0.05340 0.10393 0.21267 1.17438 0.81413 0.75519 0.51338 0.91844 0.91987 0.78559 0.16244 -0.03432 0.23038 0.50443 0.24423 0.51440 0.27067 0.51714 0.26181 0.51947 0.23255 0.50988 0.25332 0.51420 0.26742 0.51575 0.26849 0.52112 0.24367 0.51520 0.26372 0.51123 0.25238 0.51476 0.25137 0.52028 0.25141 0.52016 0.25117 0.49927 0.16519 0.8778 -1.2123 -1.3826 2.0376 -59.8611 -64.0129 -69.7782 -1.8445 -3.0689 -2.0772 4.6896 0.5378 -5.2275 -1.8445 -3.0689 -2.0772 -7.1041 11.3870 -2.9552 -20.9185 6.3897 -30.4532 -7.4559 2.0618 -4.7287 -8.6001 -1542.0706 -686.2175 -211.2642 10.0593 -89.4135 -26.6554 -17.7896 -69.5919 -21.2725 -401.3072 -349.0039 -155.3356 -33.5733 -22.8991 -9.6052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396001 0.000000 3.785925 1.523781 0.000000 1.481144 1.547718 2.562702 0.000000 4.814306 2.589699 1.429013 3.583193 0.000000 4.453302 2.530447 1.419686 3.232258 2.453733 0.000000 2.489790 2.588818 3.174628 1.538093 3.672922 4.014953 0.000000 6.094099 3.871945 2.451774 4.764948 1.419549 2.799637 4.769815 0.000000 4.967403 3.053663 2.580122 3.983773 1.521564 3.866428 3.763276 2.538251 0.000000 5.820800 3.846512 2.472762 4.518814 2.853801 1.411244 5.045928 2.440258 4.374642 0.000000 6.526874 4.373005 2.850482 5.156492 2.473279 2.437651 5.365130 1.412342 3.852064 1.412809 0.000000 2.497541 1.106393 2.168527 2.142542 3.382099 2.736268 3.498935 4.549560 3.938121 4.107291 4.851271 0.000000 2.633626 1.103847 2.192033 2.159815 2.731292 3.450780 2.796293 4.137237 2.609928 4.651760 4.925636 1.775383 0.000000 2.125735 2.174733 2.762418 1.112533 3.954674 2.911360 2.174051 4.911874 4.685349 4.135552 4.998363 2.496893 3.074859 0.000000 4.164785 2.701929 2.172554 3.155324 3.444132 1.097767 4.227772 3.897288 4.748333 2.173236 3.431474 2.558361 3.757002 2.582652 0.000000 2.719829 2.863940 3.603966 2.182485 3.843309 4.699793 1.105328 5.053199 3.485251 5.735791 5.883571 3.800840 2.623473 3.094972 5.007653 0.000000 3.448544 2.846647 2.859114 2.188984 3.092193 3.621080 1.104847 3.971229 3.355648 4.406124 4.553242 3.860768 3.148660 2.539919 4.053859 1.798097 0.000000 2.796370 3.545864 4.153292 2.194410 4.706811 4.793586 1.107325 5.701990 4.827514 5.780960 6.180723 4.323779 3.816299 2.503998 4.861027 1.792257 1.785334 0.000000 6.943684 4.757634 3.442821 5.639634 2.172895 3.896700 5.446450 1.097080 2.717741 3.432461 2.172979 5.490203 4.840686 5.878802 4.994313 5.585423 4.596493 6.370007 0.000000 4.466288 3.016781 2.914867 3.550656 2.190749 4.253666 2.998813 3.291455 1.105484 4.916564 4.527309 4.034303 2.488032 4.366095 5.023048 2.542552 2.693232 4.002753 3.504094 0.000000 4.936907 3.056730 2.918770 4.215334 2.187042 4.241644 4.261190 3.270085 1.106656 4.893994 4.501926 3.730462 2.354440 5.017116 5.007795 3.854715 4.099116 5.351630 3.478191 1.776923 0.000000 6.038183 4.141114 3.486754 5.020753 2.172981 4.626593 4.630140 2.614734 1.103483 4.854940 4.026454 5.010540 3.702701 5.676162 5.601867 4.311226 4.079336 5.635102 2.324810 1.783962 1.783105 0.000000 6.500367 4.709866 3.461731 5.255660 3.949541 2.179528 5.863562 3.437618 5.470349 1.095790 2.182587 4.817859 5.600105 4.686124 2.504010 6.646802 5.247982 6.486546 4.342741 5.995382 5.967828 5.929140 0.000000 7.603340 5.468868 3.946325 6.215002 3.461179 3.435723 6.347825 2.178826 4.716862 2.183005 1.095888 5.925905 6.003774 6.001439 4.342988 6.872215 5.465728 7.112361 2.501021 5.419797 5.389260 4.692250 2.522450 0.000000 0.991106 3.273911 4.552707 2.030293 5.542013 5.137095 2.609766 6.776160 5.671538 6.455857 7.177133 3.444357 3.516235 2.443205 4.802421 2.890816 3.648031 2.502795 7.607620 5.039510 5.737751 6.701903 7.082145 8.227788 0.000000 1.8867611 0.6949869 0.5820714 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= 136 137 137 137 137 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4465 NPrTT= 22428 LenC2= 4294 LenP2D= 15086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.794191391258 -463.875472138697 -0.081280747439 -464.036604490259 -0.161132351562 -464.042859451387 -0.006254961128 -464.046088339050 -0.003228887663 -464.046120183364 -0.000031844314 -464.046127536634 -0.000007353270 -464.046129014058 -0.000001477424 -464.046215848912 -0.000086834853 -464.046216182428 -0.000000333516 -464.046216150846 0.000000031582 -464.046216208004 -0.000000057158 -464.046216209473 -0.000000001468 -464.046216209742 -0.000000000269 -464.046216209755 -0.000000000013 -464.046216209758 -0.000000000003 -464.046216210 16 4.621355984153e+02 -2.283157632842e+03 7.553583790516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45343362e-01 -4.76956651e-01 -5.43962121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006588765 0.013298935 0.019152947 -0.000647680 0.001782228 0.010319099 0.000433319 0.000541609 0.006522211 0.002005767 0.003346353 0.001007377 -0.002730071 -0.004423675 -0.002616917 0.001360477 0.005259300 0.000420737 -0.004778365 -0.007790146 -0.006075151 -0.002202309 -0.003357429 -0.001652401 0.007397734 -0.009718791 0.000600015 -0.004665637 0.009382275 -0.002108264 -0.010787118 0.000242396 -0.004016072 -0.000590389 -0.001594199 -0.008723650 0.002161299 -0.001431008 -0.003701193 -0.005275584 -0.006428519 0.001020418 0.002662708 0.003502267 0.001975504 0.001626384 -0.000416870 0.006338214 0.004652363 0.002524739 -0.004116067 0.004503487 0.002376877 -0.007011093 -0.001710710 -0.005147512 -0.001125134 -0.004364157 -0.004285364 0.003949316 0.002793909 -0.001863125 0.004605809 -0.004037857 -0.001751319 -0.001800138 -0.003005335 0.004744764 -0.000746797 -0.005191815 0.000070802 -0.001890187 0.013800817 0.001135414 -0.010328583 0.019152947 0.005430023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.059450498786 -464.059457210033 -0.000006711247 -464.059457164521 0.000000045512 -464.059457226722 -0.000000062201 -464.059457227767 -0.000000001045 -464.059457228146 -0.000000000379 -464.059457228157 -0.000000000011 -464.059457228145 0.000000000012 -464.059457228 8 4.615878381354e+02 -2.269916669124e+03 7.490524008457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753316 -9.951054 -9.911354 -9.908622 -9.900147 -9.899717 -9.898322 -9.898182 -9.891709 -9.889931 -9.887978 -0.919839 -0.776086 -0.713901 -0.692830 -0.667023 -0.625556 -0.606639 -0.547650 -0.525543 -0.503927 -0.457266 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2.558889 3.085448 3.241461 2.813110 2.986389 3.004273 2.847585 2.974488 3.030405 2.585911 2.702743 2.829633 2.685862 2.673778 2.692841 2.578174 2.637538 2.699018 2.836203 2.814163 2.698866 2.697202 2.770654 2.843081 2.913377 4.749036 57.410975 57.413152 57.411058 57.405184 57.384359 57.395500 57.394731 57.392324 57.393173 57.383866 105.850425 4.615878381354D+02 PT1198.100S 2018-02-10T12:29:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.452571 -0.585532 0.350033 -0.040324 0.314865 -0.404735 -0.738098 -0.429703 -0.850099 -0.249639 -0.239496 0.251343 0.214929 0.221057 0.247982 0.236800 0.218372 0.215758 0.235208 0.221072 0.236389 0.233866 0.228311 0.228675 0.335538 0.00000 -9.89972 -9.89832 -9.89818 -9.89171 -9.88993 -9.88798 -0.91984 -0.77609 -0.71390 -0.69283 -0.66702 -0.62556 -0.60664 -0.54765 -0.52554 -0.50393 -0.45727 -0.43456 -0.41964 -0.39955 -0.39272 -0.38499 -0.36417 -0.36114 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-0.09562 -0.04325 -0.01180 0.00921 0.00134 0.01095 -0.00421 -0.03373 -0.00742 -0.00694 -0.00695 -0.03287 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13238 0.85946 0.94589 0.92202 0.97181 1.33710 1.12131 0.22209 0.52613 0.41183 1.17424 0.81412 0.72056 0.71121 0.85966 0.94265 0.88466 0.07620 0.23676 0.14557 1.17440 0.81393 0.75105 0.43999 0.87622 0.91269 0.78789 -0.06009 -0.17753 0.14119 1.17452 0.81411 0.74802 0.52977 0.75703 0.91578 0.84320 0.02184 0.17616 0.08097 1.17442 0.81393 0.75528 0.41533 0.88551 0.89650 0.78758 -0.04673 -0.12921 0.16096 1.17439 0.81403 0.75199 0.54549 0.89237 0.92760 0.79296 0.10494 0.16449 0.21784 1.17425 0.81434 0.72653 0.68240 0.92063 0.89283 0.90047 0.24855 0.16602 0.18265 1.17441 0.81405 0.75352 0.53674 0.88670 0.92973 0.79165 0.11717 0.17772 0.22638 1.17419 0.81427 0.72199 0.73873 0.92645 0.88284 0.92172 0.24949 0.18649 0.23127 1.17441 0.81415 0.75365 0.52815 0.88942 0.92875 0.78937 0.06521 0.09621 0.21271 1.17442 0.81416 0.75477 0.52779 0.90306 0.91106 0.79054 0.16400 -0.02979 0.22756 0.50972 0.25322 0.51408 0.25517 0.51855 0.27678 0.51671 0.25002 0.50821 0.27031 0.50759 0.25264 0.51058 0.28464 0.51714 0.25544 0.51052 0.24730 0.50835 0.25651 0.51226 0.26018 0.51644 0.25866 0.51625 0.25847 0.49060 0.17346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.450005 -0.565634 0.340261 -0.061394 0.286416 -0.386116 -0.708665 -0.408058 -0.847454 -0.252018 -0.237556 0.237057 0.230754 0.204673 0.233275 0.221485 0.239764 0.204780 0.227427 0.242187 0.235140 0.227566 0.224896 0.225277 0.335944 0.00000 1.34494784e-01 -1.58672580e-01 -6.79103199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3419 -0.4033 -1.7261 1.8053 -62.4757 -61.8970 -71.1946 0.6447 -4.3721 -2.4515 2.7134 3.2921 -6.0055 0.6447 -4.3721 -2.4515 -20.7038 21.2924 -6.3649 -17.9338 12.7276 -40.1191 -17.5353 4.5547 -4.1541 -5.9800 -1540.1869 -648.8330 -299.3179 -6.0021 -147.0685 -51.1071 7.6695 -109.5743 7.4066 -383.3736 -377.2931 -166.6653 -21.8491 -29.2493 -25.7412 0 -464.0594572 4.492E-9 1.516E-5 2.0173736,2.4475996,-4.4649732,0.4792883,-3.250552,-1.8226059 C01 [X(C10H14O1)] 0.1344948 -0.1586726 -0.6791032 @ 0.000026727 0.000040884 0.000029750 0.000019935 0.000000342 0.000010801 -0.000014956 -0.000014603 -0.000004343 -0.000035867 -0.000033613 -0.000054642 0.000011333 0.000016248 0.000008209 0.000005137 0.000003209 -0.000005146 -0.000018384 0.000006117 0.000023846 -0.000001557 0.000008899 -0.000013751 -0.000020071 0.000006313 0.000020437 0.000008303 0.000009134 -0.000012224 -0.000001327 0.000007427 -0.000003949 -0.000008180 -0.000000986 0.000000445 0.000008254 -0.000001418 -0.000004756 0.000006312 -0.000007506 0.000013782 0.000005787 0.000003797 -0.000008650 -0.000007587 -0.000017922 0.000000576 0.000008978 -0.000009979 0.000003648 0.000011634 -0.000015991 0.000001398 -0.000006446 0.000009348 0.000004583 -0.000009874 -0.000002259 -0.000004622 -0.000000138 0.000006767 0.000002010 -0.000014100 0.000007039 0.000011317 0.000010322 0.000008398 -0.000011607 0.000002656 0.000011811 -0.000005555 0.000013109 -0.000041458 -0.000001555 136.1064 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250507 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24911.inp" -scrdir="/scratch/" chk=000250507-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 000250507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000053 0.012636 0.004952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.161348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.2170000837 138 320 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396001 0.000000 3.785924 1.523780 0.000000 1.481144 1.547718 2.562702 0.000000 4.814306 2.589698 1.429013 3.583192 0.000000 4.453301 2.530446 1.419686 3.232257 2.453733 0.000000 2.489790 2.588818 3.174628 1.538093 3.672922 4.014952 0.000000 6.094098 3.871944 2.451774 4.764947 1.419549 2.799637 4.769815 0.000000 4.967403 3.053663 2.580123 3.983773 1.521564 3.866428 3.763276 2.538250 0.000000 5.820799 3.846511 2.472762 4.518813 2.853801 1.411244 5.045928 2.440258 4.374642 0.000000 6.526873 4.373004 2.850482 5.156491 2.473278 2.437652 5.365129 1.412342 3.852064 1.412809 0.000000 2.497542 1.106393 2.168526 2.142543 3.382098 2.736268 3.498936 4.549560 3.938121 4.107290 4.851271 0.000000 2.633626 1.103847 2.192033 2.159815 2.731292 3.450779 2.796293 4.137237 2.609928 4.651760 4.925635 1.775383 0.000000 2.125735 2.174734 2.762418 1.112532 3.954673 2.911360 2.174051 4.911873 4.685349 4.135552 4.998363 2.496893 3.074859 0.000000 4.164784 2.701928 2.172554 3.155324 3.444131 1.097767 4.227772 3.897288 4.748333 2.173236 3.431474 2.558360 3.757001 2.582651 0.000000 2.719829 2.863940 3.603966 2.182485 3.843309 4.699793 1.105328 5.053199 3.485251 5.735791 5.883570 3.800840 2.623474 3.094972 5.007653 0.000000 3.448544 2.846646 2.859113 2.188983 3.092193 3.621079 1.104846 3.971229 3.355648 4.406123 4.553241 3.860767 3.148660 2.539918 4.053858 1.798097 0.000000 2.796370 3.545863 4.153292 2.194409 4.706810 4.793585 1.107325 5.701989 4.827513 5.780959 6.180723 4.323779 3.816299 2.503997 4.861027 1.792257 1.785334 0.000000 6.943683 4.757634 3.442822 5.639634 2.172895 3.896700 5.446449 1.097081 2.717741 3.432461 2.172979 5.490203 4.840686 5.878802 4.994314 5.585423 4.596493 6.370007 0.000000 4.466289 3.016781 2.914868 3.550656 2.190749 4.253666 2.998813 3.291454 1.105483 4.916564 4.527309 4.034303 2.488032 4.366095 5.023048 2.542553 2.693233 4.002753 3.504094 0.000000 4.936906 3.056730 2.918770 4.215333 2.187041 4.241643 4.261190 3.270084 1.106656 4.893993 4.501925 3.730462 2.354440 5.017115 5.007795 3.854715 4.099116 5.351629 3.478190 1.776922 0.000000 6.038182 4.141113 3.486754 5.020752 2.172981 4.626593 4.630140 2.614733 1.103483 4.854940 4.026453 5.010540 3.702701 5.676162 5.601867 4.311226 4.079335 5.635101 2.324810 1.783961 1.783104 0.000000 6.500368 4.709867 3.461731 5.255660 3.949542 2.179528 5.863562 3.437619 5.470349 1.095791 2.182588 4.817859 5.600106 4.686125 2.504011 6.646802 5.247982 6.486547 4.342742 5.995383 5.967828 5.929140 0.000000 7.603340 5.468868 3.946326 6.215002 3.461180 3.435724 6.347825 2.178827 4.716863 2.183005 1.095889 5.925905 6.003775 6.001440 4.342989 6.872216 5.465728 7.112361 2.501022 5.419797 5.389260 4.692250 2.522451 0.000000 0.991105 3.273911 4.552706 2.030294 5.542012 5.137095 2.609766 6.776160 5.671538 6.455856 7.177133 3.444357 3.516234 2.443205 4.802420 2.890815 3.648031 2.502795 7.607619 5.039510 5.737751 6.701902 7.082146 8.227788 0.000000 C10H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,7,11,10,8,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3/rA:25OCC3CC3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s5;s5;s6;s8s10;s2;s2;s4;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8867611 0.6949870 0.5820716 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= 4465 NPrTT= 22428 LenC2= 4294 LenP2D= 15086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.819800495312 -463.895355132109 -0.075554636797 -464.049103467715 -0.153748335606 -464.055984555817 -0.006881088102 -464.059317650554 -0.003333094737 -464.059364449000 -0.000046798446 -464.059377811882 -0.000013362882 -464.059379751472 -0.000001939590 -464.059421046752 -0.000041295280 -464.059421224095 -0.000000177343 -464.059421208917 0.000000015178 -464.059421276063 -0.000000067146 -464.059421278729 -0.000000002666 -464.059421278787 -0.000000000059 -464.059421278796 -0.000000000009 -464.059421278813 -0.000000000017 -464.059421279 16 4.615880662024e+02 -2.269917171347e+03 7.490526837818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.00D+02 8.47D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 3.89D+01 1.29D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.18D-01 4.66D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 1.71D-05 5.06D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 3.37D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 5.26D-13 7.02D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.88D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.988 2.532 114.292 -10.514 -1.074 73.206 226.921 2.581 217.582 -34.235 -2.632 118.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.900S 2018-02-10T12:33:00.000+01:00 -18.75331 -9.95105 -9.91133 -9.90861 -9.90015 -9.89971 -9.89831 -9.89817 -9.89171 -9.88993 -9.88799 -0.91984 -0.77608 -0.71390 -0.69283 -0.66702 -0.62555 -0.60664 -0.54765 -0.52554 -0.50392 -0.45726 -0.43456 -0.41964 -0.39955 -0.39272 -0.38498 -0.36417 -0.36114 -0.35044 -0.34099 -0.33645 -0.32256 -0.31246 -0.30101 -0.28920 -0.28659 -0.27213 -0.21743 -0.21372 -0.20861 -0.03380 -0.02953 0.04599 0.08300 0.09294 0.09979 0.10955 0.11566 0.12080 0.13251 0.13912 0.14391 0.14962 0.15377 0.16257 0.16564 0.18245 0.18921 0.19363 0.20455 0.21537 0.22105 0.23919 0.25331 0.25742 0.26704 0.28182 0.28719 0.30283 0.31143 0.32986 0.34326 0.34838 0.35839 0.36551 0.37477 0.37771 0.39148 0.39582 0.40151 0.41044 0.42073 0.42489 0.43578 0.44616 0.46742 0.48702 0.49649 0.52274 0.53580 0.56832 0.57743 0.61217 0.62766 0.63835 0.66422 0.68095 0.74451 0.75493 0.77416 0.80204 0.88716 0.89664 0.90892 0.92776 0.93800 0.95634 1.00461 1.01517 1.02565 1.04472 1.05557 1.08920 1.09738 1.11986 1.13208 1.18575 1.18728 1.20003 1.22902 1.26482 1.30808 1.33239 1.39651 1.47848 1.68051 22.31771 22.51115 22.55278 22.58298 22.62799 22.64307 22.66719 22.68242 22.70162 22.79492 41.50408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.450013 -0.565848 0.340546 -0.061272 0.286655 -0.386137 -0.708653 -0.408287 -0.847483 -0.252057 -0.237633 0.237053 0.230786 0.204627 0.233262 0.221484 0.239732 0.204766 0.227479 0.242158 0.235139 0.227552 0.224903 0.225310 0.335932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.114081 -0.098009 0.340546 0.143356 0.286655 -0.152875 -0.042671 -0.180809 -0.142634 -0.027154 -0.012323 0.00000 2.88006905e-02 1.00973053e-01 7.02636985e-01 1.33987686e+02 2.53192701e+00 1.14291786e+02 -1.05138163e+01 -1.07387162e+00 7.32063050e+01 -14.7301 -5.0083 -0.0009 -0.0004 0.0004 9.5441 55.4788 75.1766 91.7555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.3939 75.0563 91.7235 149.3328 183.5869 251.8614 258.9739 272.6115 287.4328 341.3699 381.0820 407.3742 436.3265 456.4081 515.8249 541.7879 607.5338 721.0473 747.6425 767.6685 824.8528 831.7548 875.5675 894.2414 911.5767 948.6403 986.3280 987.0407 1031.2907 1042.9552 1058.7338 1065.1817 1069.0740 1123.6125 1173.9356 1187.6624 1202.6048 1233.3452 1246.1953 1290.4210 1297.9236 1330.2280 1371.9108 1378.7300 1382.0695 1398.6692 1431.8521 1466.2669 1467.4355 1470.1695 1478.1803 1484.8156 1492.0247 1588.2495 1613.6685 2941.6857 2972.9179 2976.7905 3006.4556 3053.9897 3063.1142 3071.6708 3082.9417 3086.4920 3110.8784 3117.4896 3135.8922 3158.1752 3556.4594 3.3382 3.5094 3.9269 1.0906 2.6010 1.4869 1.8295 1.2091 2.6655 2.9318 2.2929 2.7984 2.3728 2.7745 3.8805 3.9426 5.5610 3.5515 1.5956 2.3628 2.6595 3.4823 1.3483 1.4898 2.2781 1.3997 1.3352 1.5823 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