Gaussian 09 GINC-KIMIK2025 CBGUSER 000017446 EM64L-G09RevD.01 22-Apr-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 152.10909999999996 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12565.inp" -scrdir="/scratch/" chk=000017446.chk nprocshared=4 mem=7GB #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 000017446 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 4 5 3 7 24 25 26 6 8 7 13 14 9 10 15 16 11 17 12 18 19 20 21 12 22 23 1.3626 1.4261 1.4281 1.4553 1.0195 1.0197 1.0193 1.395 1.3949 1.5203 1.0984 1.0965 1.3949 1.493 1.0981 1.0984 1.3948 1.0865 1.395 1.0868 1.095 1.0951 1.0953 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 25 1 1 6 1 1 1 7 7 13 4 4 9 2 2 2 5 5 15 4 4 11 6 6 12 6 6 6 19 19 20 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 24 24 25 26 26 6 8 8 7 13 14 13 14 14 9 10 10 5 15 16 15 16 16 11 17 17 12 18 18 19 20 21 20 21 21 12 22 22 11 23 23 117.0178 108.36 109.2535 109.9873 109.4487 108.7677 105.8435 120.7648 119.2398 119.9954 108.7485 110.5224 108.7347 109.8174 110.3909 108.618 119.9945 120.7375 119.268 110.6796 110.8109 111.1602 108.8197 108.8194 106.4218 120.0109 120.8665 119.1204 120.0036 120.933 119.0635 110.287 110.332 111.9597 109.1275 107.5365 107.491 119.9961 120.0164 119.9873 119.9995 120.0134 119.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 7 7 24 24 3 3 3 24 24 24 1 1 8 8 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 10 10 4 4 4 9 9 9 4 4 17 17 6 6 18 18 8 8 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 4 4 5 5 5 3 3 3 3 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 8 7 13 14 25 26 25 26 5 15 16 5 15 16 9 10 9 10 11 17 11 17 2 15 16 2 15 16 2 15 16 12 18 12 18 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 23 120.0032 -60.0127 -150.9151 -30.2952 88.8431 68.8906 -175.9095 -50.9375 64.2623 -178.9668 60.2134 -57.9134 -59.5991 179.5811 61.4543 179.9775 -0.016 -0.0064 -179.9999 -179.9749 -0.5252 0.0093 179.4589 179.2649 -58.7401 56.835 58.2113 -179.7937 -64.2187 -61.524 60.471 176.046 0.004 -179.9998 179.9976 -0.0062 -60.9097 59.7227 179.3929 119.0967 -120.2709 -0.6006 -0.0097 179.8699 -179.469 0.4107 -0.0044 -179.9704 179.9993 0.0334 0.0073 179.9732 -179.8724 0.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4684 LenP2D= 15969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.83D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00475 0.00768 0.00986 0.01005 0.01616 0.01772 0.02030 0.02156 0.02157 0.02158 0.02159 0.02161 0.02166 0.02215 0.02303 0.02531 0.04656 0.05579 0.05712 0.05838 0.07209 0.07324 0.08841 0.11103 0.12419 0.12871 0.13666 0.15810 0.15965 0.15998 0.16003 0.16006 0.16017 0.16025 0.16097 0.16905 0.21861 0.21972 0.22197 0.22552 0.23475 0.23809 0.24665 0.25025 0.30324 0.32394 0.33173 0.33819 0.33887 0.33918 0.34060 0.34220 0.34234 0.34290 0.35141 0.35263 0.35279 0.35433 0.37364 0.40279 0.42493 0.42764 0.43536 0.44223 0.44455 0.45088 0.46435 0.46615 0.47329 0.49463 0.55487 RFO step: Lambda=-2.39283879D-07. 1 2 3 0.00223842 0.00000388 0.00000000 0.00000319 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.66119 2.77889 2.68343 2.79642 1.95243 1.94013 1.92708 2.69648 2.67503 2.89939 2.10133 2.09236 2.66945 2.86260 2.08135 2.10761 2.67279 2.06731 2.67676 2.07270 2.08930 2.08950 2.08523 2.66504 2.07082 2.06959 2.05748 1.99522 1.99231 1.96048 2.06280 1.98315 2.02102 2.00563 2.16099 2.11657 1.86124 1.91362 1.93244 1.93780 1.92360 1.89535 2.05471 2.09569 2.13278 1.89597 1.87091 1.99155 1.92510 1.90233 1.87763 2.08636 2.11052 2.08630 2.12520 2.06822 2.08976 1.94007 1.93905 1.93720 1.85344 1.89590 1.89548 2.09876 2.08472 2.09970 2.08476 2.09687 2.10155 -3.14101 0.00095 3.12089 -1.06290 1.02806 1.46159 -2.36669 -0.82936 1.62555 2.82865 0.74853 -1.32847 -1.14825 3.05482 0.97782 3.14083 0.00143 -0.00112 -3.14052 -3.14056 -0.00163 0.00142 3.14035 3.01508 -1.22229 0.83544 0.93131 2.97711 -1.24833 -1.16958 0.87623 2.93397 0.00013 -3.14100 3.13948 -0.00165 -1.01983 1.04012 -3.13206 2.12405 -2.09918 0.01183 -0.00072 3.13993 -3.13969 0.00097 0.00054 -3.14050 -3.14152 0.00063 -0.00024 3.14079 -3.14089 0.00015 -0.00018 -0.00001 0.00003 0.00003 0.00001 0.00005 0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00016 0.00039 0.00007 -0.00016 0.00006 0.00014 -0.00004 -0.00012 -0.00008 -0.00015 -0.00012 -0.00001 -0.00012 -0.00004 -0.00021 0.00006 -0.00008 0.00001 -0.00006 -0.00001 -0.00005 -0.00009 -0.00012 -0.00002 -0.00003 0.00001 -0.00030 -0.00017 -0.00030 -0.00051 -0.00050 -0.00109 -0.00011 0.00011 0.00000 0.00010 0.00037 -0.00061 -0.00043 0.00033 0.00022 0.00008 0.00006 -0.00014 0.00008 0.00000 -0.00017 0.00025 -0.00016 0.00002 -0.00006 0.00037 -0.00031 -0.00008 0.00016 -0.00008 -0.00001 0.00008 0.00005 0.00004 -0.00010 -0.00007 0.00007 0.00004 -0.00012 -0.00001 0.00010 -0.00009 0.00026 0.00038 0.00204 0.00180 0.00193 0.00075 -0.00252 0.00165 -0.00161 0.00060 0.00026 0.00034 -0.00022 -0.00056 -0.00048 0.00063 0.00034 0.00051 0.00022 -0.00058 -0.00102 -0.00045 -0.00089 -0.00035 -0.00016 -0.00009 -0.00062 -0.00043 -0.00036 -0.00084 -0.00065 -0.00058 -0.00023 -0.00009 0.00007 0.00020 -0.00157 -0.00148 -0.00147 -0.00187 -0.00178 -0.00177 0.00010 -0.00001 0.00053 0.00042 -0.00011 0.00016 -0.00025 0.00003 0.00018 -0.00010 0.00029 0.00001 -0.00022 -0.00008 0.00022 0.00008 0.00017 0.00020 0.00012 0.00006 0.00003 -0.00002 0.00006 0.00004 -0.00009 0.00009 -0.00001 0.00011 0.00007 0.00004 0.00010 0.00001 0.00004 -0.00001 0.00007 0.00000 0.00001 0.00002 -0.00008 -0.00030 0.00005 -0.00001 -0.00038 -0.00047 -0.00066 -0.00007 0.00017 -0.00009 -0.00015 -0.00048 0.00040 0.00019 0.00001 0.00003 0.00008 -0.00010 0.00002 -0.00007 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00004 0.00013 -0.00017 0.00001 0.00000 0.00000 0.00006 0.00002 0.00000 0.00001 -0.00011 0.00001 0.00000 -0.00009 0.00009 -0.00004 -0.00002 0.00006 0.00232 0.00242 -0.00085 -0.00097 -0.00100 0.00102 -0.00131 0.00129 -0.00104 -0.00066 -0.00065 -0.00065 -0.00089 -0.00088 -0.00089 0.00010 0.00011 0.00000 0.00001 -0.00014 -0.00024 -0.00004 -0.00013 -0.00015 -0.00016 -0.00017 0.00041 0.00041 0.00040 0.00025 0.00024 0.00023 0.00010 0.00003 0.00009 0.00002 -0.00218 -0.00211 -0.00208 -0.00217 -0.00210 -0.00208 -0.00003 0.00015 0.00006 0.00024 -0.00017 -0.00039 -0.00010 -0.00032 0.00013 0.00036 -0.00005 0.00018 -0.00023 0.00008 0.00061 0.00015 0.00001 0.00026 0.00026 0.00002 -0.00009 -0.00010 -0.00010 -0.00008 -0.00011 -0.00003 -0.00005 -0.00010 0.00013 -0.00004 0.00011 -0.00005 0.00003 -0.00006 -0.00002 -0.00012 -0.00001 -0.00001 -0.00006 -0.00060 -0.00012 -0.00031 -0.00089 -0.00098 -0.00175 -0.00018 0.00028 -0.00009 -0.00005 -0.00011 -0.00020 -0.00024 0.00034 0.00025 0.00016 -0.00004 -0.00012 0.00001 0.00002 -0.00013 0.00026 -0.00013 -0.00001 -0.00002 0.00049 -0.00047 -0.00008 0.00016 -0.00008 0.00005 0.00011 0.00005 0.00005 -0.00021 -0.00006 0.00008 -0.00005 -0.00003 -0.00004 0.00008 -0.00004 0.00258 0.00280 0.00120 0.00082 0.00093 0.00177 -0.00383 0.00294 -0.00265 -0.00006 -0.00038 -0.00031 -0.00112 -0.00144 -0.00137 0.00073 0.00045 0.00051 0.00024 -0.00072 -0.00126 -0.00049 -0.00102 -0.00050 -0.00032 -0.00025 -0.00021 -0.00003 0.00004 -0.00059 -0.00041 -0.00034 -0.00013 -0.00006 0.00016 0.00023 -0.00375 -0.00359 -0.00356 -0.00404 -0.00388 -0.00385 0.00006 0.00014 0.00059 0.00066 -0.00028 -0.00023 -0.00035 -0.00030 0.00031 0.00026 0.00024 0.00018 2.66096 2.77897 2.68404 2.79657 1.95244 1.94039 1.92734 2.69650 2.67494 2.89929 2.10124 2.09229 2.66934 2.86257 2.08130 2.10751 2.67292 2.06727 2.67687 2.07265 2.08933 2.08945 2.08521 2.66492 2.07081 2.06957 2.05742 1.99462 1.99219 1.96017 2.06191 1.98218 2.01927 2.00544 2.16126 2.11648 1.86119 1.91351 1.93223 1.93757 1.92394 1.89560 2.05487 2.09566 2.13266 1.89598 1.87093 1.99142 1.92536 1.90220 1.87762 2.08634 2.11101 2.08583 2.12513 2.06838 2.08968 1.94012 1.93916 1.93726 1.85349 1.89569 1.89542 2.09884 2.08467 2.09968 2.08471 2.09696 2.10152 -3.13843 0.00375 3.12208 -1.06207 1.02899 1.46335 -2.37052 -0.82641 1.62290 2.82859 0.74815 -1.32877 -1.14937 3.05338 0.97646 3.14156 0.00188 -0.00060 -3.14028 -3.14128 -0.00289 0.00093 3.13933 3.01458 -1.22262 0.83519 0.93110 2.97709 -1.24829 -1.17017 0.87582 2.93363 0.00000 -3.14106 3.13964 -0.00142 -1.02358 1.03653 -3.13562 2.12001 -2.10306 0.00798 -0.00066 3.14007 -3.13910 0.00163 0.00026 -3.14072 3.14132 0.00033 0.00007 3.14105 -3.14065 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000027 0.009635 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.356501e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 4 5 3 7 24 25 26 6 8 7 13 14 9 10 15 16 11 17 12 18 19 20 21 12 22 23 1.4082 1.4705 1.42 1.4798 1.0332 1.0267 1.0198 1.4269 1.4156 1.5343 1.112 1.1072 1.4126 1.5148 1.1014 1.1153 1.4144 1.094 1.4165 1.0968 1.1056 1.1057 1.1035 1.4103 1.0958 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 2 2 25 1 1 6 1 1 1 7 7 13 4 4 9 2 2 2 5 5 15 4 4 11 6 6 12 6 6 6 19 19 20 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 24 24 25 26 26 6 8 8 7 13 14 13 14 14 9 10 10 5 15 16 15 16 16 11 17 17 12 18 18 19 20 21 20 21 21 12 22 22 11 23 23 117.8849 114.3176 114.1511 112.3272 118.1896 113.6263 115.796 114.9139 123.8153 121.2707 106.6414 109.6423 110.7204 111.0279 110.2141 108.5957 117.7263 120.0745 122.1991 108.6309 107.1952 114.1074 110.3001 108.9955 107.5801 119.5397 120.9239 119.5363 121.7653 118.5003 119.7345 111.1576 111.0996 110.9935 106.1944 108.6272 108.6032 120.2502 119.4456 120.3042 119.4478 120.1421 120.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 7 7 24 24 3 3 3 24 24 24 1 1 8 8 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 10 10 4 4 4 9 9 9 4 4 17 17 6 6 18 18 8 8 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 4 4 5 5 5 3 3 3 3 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 8 7 13 14 25 26 25 26 5 15 16 5 15 16 9 10 9 10 11 17 11 17 2 15 16 2 15 16 2 15 16 12 18 12 18 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 -179.9668 0.0541 178.8136 -60.8996 58.9034 83.7428 -135.6014 -47.5187 93.1371 162.0696 42.8877 -76.1155 -65.7898 175.0283 56.0251 179.9563 0.0818 -0.0641 -179.9385 -179.9408 -0.0934 0.0815 179.9289 172.7515 -70.0323 47.8674 53.3599 170.5761 -71.5241 -67.0121 50.2042 168.1039 0.0075 -179.9662 179.8792 -0.0945 -58.4322 59.5946 -179.4538 121.6992 -120.2741 0.6776 -0.0413 179.905 -179.8908 0.0555 0.0309 -179.9373 180.0043 0.0361 -0.0138 179.9543 -179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683394 0.000000 4.733418 1.428087 0.000000 1.362558 4.767853 5.911666 0.000000 1.426125 2.447788 3.698420 2.378202 0.000000 2.397277 5.640055 6.644892 1.394953 3.463199 0.000000 2.395568 1.455288 2.338067 3.608306 1.520264 4.433723 0.000000 2.378893 5.367510 6.661809 1.394907 2.965710 2.416034 4.430627 0.000000 3.665928 6.853070 7.924148 2.416007 4.633598 1.394890 5.736331 2.789638 0.000000 2.857244 5.647418 6.377833 2.510794 3.892825 1.493050 4.374464 3.789511 2.492247 0.000000 3.653936 6.630545 7.938299 2.416058 4.274563 2.789898 5.733910 1.394763 2.416053 4.282867 0.000000 4.152277 7.282967 8.498425 2.789801 4.960791 2.416117 6.286140 2.415848 1.394952 3.777343 1.394872 0.000000 2.082954 2.689031 4.000004 2.506202 1.098422 3.399550 2.156386 2.960836 4.395199 3.923659 4.065418 4.669385 0.000000 2.059311 2.722859 4.036275 2.871909 1.096535 4.162977 2.162232 2.999603 5.211625 4.803466 4.339141 5.283002 1.782689 0.000000 2.624799 2.111667 2.603185 3.975844 2.143366 4.847654 1.098076 4.799517 6.198282 4.726390 6.160660 6.756180 3.056916 2.485094 0.000000 2.609849 2.116244 2.590142 3.693141 2.143627 4.179479 1.098433 4.757638 5.503832 3.790428 5.954748 6.267997 2.502646 3.059760 1.759064 0.000000 2.630445 5.112758 6.454416 2.163680 2.859452 3.406447 4.339516 1.086548 3.876070 4.671997 2.144983 3.394503 2.995732 2.494596 4.627602 4.903090 0.000000 4.557061 7.642322 8.624587 3.407117 5.541922 2.164577 6.514239 3.876340 1.086806 2.708909 3.394538 2.144752 5.264569 6.206991 6.984750 6.135799 4.962693 0.000000 2.855092 4.924201 5.570136 2.825023 3.533343 2.135866 3.775844 4.136931 3.205827 1.094999 4.778077 4.405844 3.442158 4.567290 4.286592 3.031571 4.909733 3.454851 0.000000 2.839910 5.730717 6.345110 2.817895 4.036391 2.136485 4.342550 4.132428 3.213305 1.095071 4.778903 4.411604 4.348750 4.877824 4.436958 3.795935 4.899363 3.466659 1.784384 0.000000 3.937864 6.632343 7.304003 3.427365 4.949491 2.156857 5.405377 4.572641 2.592433 1.095321 4.793578 3.985474 4.875445 5.865190 5.777345 4.733800 5.542779 2.342893 1.766784 1.766327 0.000000 4.530246 7.274523 8.636199 3.400458 4.993236 3.876082 6.499399 2.154272 3.400290 5.369042 1.086186 2.154061 4.762621 4.860748 6.913407 6.832379 2.466915 4.288823 5.844345 5.844567 5.858578 0.000000 5.238336 8.309794 9.536600 3.875869 6.016508 3.400394 7.351269 3.399972 2.154312 4.645364 2.153960 1.086068 5.661906 6.306676 7.840406 7.313292 4.288864 2.466172 5.298397 5.306353 4.658926 2.480579 0.000000 3.953121 1.019471 2.009704 4.822095 2.653344 5.595500 2.042406 5.364595 6.700160 5.653511 6.508554 7.100560 2.457700 3.035749 2.958263 2.422897 5.186938 7.451297 4.846113 5.925384 6.567802 7.133717 8.075027 0.000000 4.899897 2.012223 1.019729 6.004694 3.998158 6.537230 2.613585 6.895242 7.803962 6.085470 8.106188 8.508192 4.163425 4.562566 3.020950 2.422979 6.841746 8.398558 5.179596 6.105273 6.918091 8.881440 9.526109 2.260628 0.000000 5.599938 2.003766 1.019305 6.731947 4.442089 7.508482 3.225229 7.371152 8.743508 7.305628 8.625822 9.244606 4.627762 4.644673 3.517777 3.544234 7.084622 9.459917 6.467500 7.327679 8.219908 9.254764 10.261745 2.329874 1.626767 0.000000 2.1714170 0.4032520 0.3576724 -9.91645 -9.90501 -9.89747 -9.89606 -9.89557 -9.89403 -9.88151 -0.98198 -0.90366 -0.78337 -0.74001 -0.70366 -0.68209 -0.64297 -0.61339 -0.56817 -0.54065 -0.52534 -0.48316 -0.46777 -0.45141 -0.43709 -0.42973 -0.42216 -0.39128 -0.38860 -0.37597 -0.36362 -0.35476 -0.34240 -0.33718 -0.31264 -0.30777 -0.30615 -0.28315 -0.23492 -0.21883 -0.21655 -0.19691 -0.17186 -0.03054 -0.02335 0.04660 0.06262 0.07940 0.09791 0.10711 0.11688 0.12801 0.13479 0.13846 0.14397 0.14939 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77364 -14.01245 -14.00377 -9.94934 -9.94712 -9.91645 -9.90501 -9.89747 -9.89606 -9.89557 -9.89403 -9.88151 -0.98198 -0.90366 -0.78337 -0.74001 -0.70366 -0.68209 -0.64297 -0.61339 -0.56817 -0.54065 -0.52534 -0.48316 -0.46777 -0.45141 -0.43709 -0.42973 -0.42216 -0.39128 -0.38860 -0.37597 -0.36362 -0.35476 -0.34240 -0.33718 -0.31264 -0.30777 -0.30615 -0.28315 -0.23492 -0.21883 -0.21655 -0.19691 -0.17186 -0.03054 -0.02335 0.04660 0.06262 0.07940 0.09791 0.10711 0.11688 0.12801 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0.70793 -1.31737 -0.33868 -0.02382 0.14281 0.17333 0.17087 -0.18025 -0.82414 -0.61141 0.06072 -1.19315 -0.33234 -0.72789 -1.17753 -0.13068 0.79100 -0.27341 -0.15121 0.19698 0.24589 -0.00154 -0.02055 -0.03992 -0.01148 -0.03185 -0.02529 -0.10486 0.06832 -0.39349 -0.04744 -0.04157 -0.01924 0.00166 0.18047 0.09835 -0.00658 -0.05266 -0.00828 -0.00472 -0.01040 0.01025 0.00144 -0.00130 -0.00187 -0.07208 0.05822 0.00712 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S 1.13214 0.85958 0.92947 0.89100 0.98552 1.30323 1.20508 0.14518 0.42491 0.39794 1.15946 0.83085 0.85188 0.76447 0.86224 1.16501 0.98215 0.08268 0.43150 0.13948 1.15953 0.83084 0.86312 0.79684 0.87818 0.91988 1.21735 0.14739 0.14495 0.55032 1.17433 0.81388 0.77114 0.28336 0.79314 0.96663 0.82263 0.01799 -0.04087 0.16611 1.17435 0.81414 0.74699 0.60025 0.81098 0.90853 0.89584 0.03960 0.14703 0.14916 1.17433 0.81393 0.75794 0.35573 0.91483 0.90893 0.79233 -0.09375 -0.11014 0.16289 1.17428 0.81415 0.73762 0.60162 0.83409 0.89416 0.93096 0.04607 0.13970 0.21491 1.17431 0.81405 0.75203 0.51216 0.91737 0.92976 0.80185 0.07959 0.13286 0.24711 1.17436 0.81402 0.75413 0.52480 0.90558 0.93703 0.78936 0.10740 0.16596 0.23757 1.17415 0.81429 0.72537 0.71264 0.93344 0.88288 0.93650 0.21735 0.16271 0.24086 1.17437 0.81413 0.75420 0.51338 0.90429 0.94031 0.78256 0.02289 0.11468 0.21600 1.17437 0.81413 0.75450 0.50987 0.92299 0.91865 0.78826 0.16293 -0.03162 0.22997 0.52006 0.29619 0.52001 0.24999 0.51329 0.22963 0.52001 0.30048 0.51833 0.24266 0.52081 0.23751 0.51300 0.26442 0.51079 0.24312 0.51532 0.26577 0.52062 0.24907 0.52086 0.24850 0.51986 0.24919 0.51660 0.24421 0.51003 0.21530 0.1547 -0.6787 -3.5436 3.6113 -68.8069 -67.9254 -72.9772 -3.2231 -11.2434 1.8386 1.0963 1.9778 -3.0740 -3.2231 -11.2434 1.8386 -26.8759 8.3814 3.2545 -20.4245 -12.2452 -73.9651 12.1393 1.4041 2.4603 3.4973 -3017.4478 -616.5465 -174.9318 -48.4751 -286.9771 -16.1413 8.3888 -12.7803 -5.5814 -630.0224 -530.6671 -137.8727 20.0666 2.8333 7.8113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710419 0.000000 4.837206 1.420011 0.000000 1.408239 4.899378 6.121219 0.000000 1.470523 2.448375 3.727577 2.466299 0.000000 2.390019 6.093824 7.217703 1.426914 3.742014 0.000000 2.410136 1.479801 2.436571 3.737181 1.534291 4.787628 0.000000 2.491134 5.244134 6.575715 1.415566 2.886437 2.477275 4.391965 0.000000 3.681987 7.318734 8.506315 2.430458 4.895754 1.412610 6.090256 2.819216 0.000000 2.779463 6.300052 7.221349 2.548951 4.248017 1.514822 4.858701 3.858197 2.563327 0.000000 3.762035 6.647853 7.985019 2.445099 4.300334 2.853599 5.799291 1.414377 2.441207 4.368276 0.000000 4.228728 7.569858 8.855041 2.822785 5.134928 2.471565 6.527384 2.449301 1.416482 3.869770 1.410277 0.000000 2.120910 2.663737 4.066969 2.764574 1.111978 4.087163 2.194292 2.849278 5.096492 4.758383 4.198258 5.157952 0.000000 2.130856 2.760108 3.957462 2.765000 1.107231 4.093840 2.180365 2.834955 5.097953 4.772962 4.183884 5.150856 1.802137 0.000000 2.742668 2.089633 2.549365 4.060979 2.177084 4.972672 1.101403 4.820520 6.296941 4.887448 6.188964 6.825602 3.101757 2.461313 0.000000 2.545361 2.186760 2.903362 3.910367 2.170691 4.746336 1.115297 4.774353 6.103082 4.571367 6.134451 6.703576 2.601676 3.087717 1.788580 0.000000 2.771160 4.663091 6.026579 2.189121 2.567301 3.470918 4.090930 1.093976 3.913164 4.737043 2.173200 3.436100 2.347551 2.320695 4.607266 4.642490 0.000000 4.550561 8.245677 9.379268 3.423251 5.860242 2.162664 6.950161 3.916042 1.096827 2.761531 3.434718 2.179586 6.100209 6.104491 7.093952 6.867121 5.009989 0.000000 2.738833 5.945949 6.832445 2.857648 4.116320 2.173947 4.530481 4.201735 3.301216 1.105611 4.872933 4.519492 4.508366 4.862827 4.703602 4.015331 4.961641 3.543824 0.000000 2.754900 6.007580 6.785968 2.864536 4.132194 2.173301 4.538328 4.205664 3.292682 1.105717 4.870646 4.512003 4.867344 4.543186 4.328065 4.349219 4.967827 3.530942 1.768300 0.000000 3.871399 7.397400 8.292554 3.467268 5.341791 2.170252 5.950287 4.646544 2.668023 1.103456 4.883992 4.082264 5.815017 5.832768 5.942074 5.617423 5.615203 2.403883 1.794253 1.794069 0.000000 4.657624 7.152618 8.513601 3.435936 4.949833 3.949418 6.481927 2.173747 3.438612 5.464049 1.095830 2.179298 4.718379 4.698091 6.912695 6.906987 2.492387 4.345710 5.947413 5.944660 5.961918 0.000000 5.323494 8.633944 9.930564 3.917941 6.208627 3.458162 7.617164 3.443848 2.182612 4.744804 2.179888 1.095179 6.187270 6.178702 7.909447 7.793057 4.342220 2.510432 5.425116 5.414676 4.764534 2.517589 0.000000 4.014229 1.033180 2.069886 5.092112 2.732908 6.321044 2.102123 5.311622 7.484798 6.618576 6.676421 7.652018 2.511107 3.188775 2.975715 2.506234 4.666559 8.433828 6.168083 6.487457 7.706687 7.113641 8.691533 0.000000 5.329377 2.108998 1.026673 6.664173 4.347337 7.676077 2.948458 7.219552 9.004277 7.541735 8.631837 9.438642 4.594961 4.762974 3.141894 3.045063 6.729112 9.829839 7.021354 7.145013 8.582880 9.205004 10.523109 2.444102 0.000000 5.554443 2.053545 1.019766 6.764672 4.340498 7.926749 3.230472 7.078312 9.167668 8.023046 8.463526 9.417835 4.661830 4.341111 3.227620 3.857524 6.426977 10.076566 7.713205 7.546340 9.101798 8.901779 10.473044 2.631914 1.733549 0.000000 2.2481815 0.3728401 0.3230353 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4639 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.076541713051 -535.152027403908 -0.075485690857 -535.289203468352 -0.137176064444 -535.291079354746 -0.001875886394 -535.297937465952 -0.006858111205 -535.298441431568 -0.000503965616 -535.298445484597 -0.000004053030 -535.298447317089 -0.000001832492 -535.298409150464 0.000038166626 -535.298409286131 -0.000000135667 -535.298409300923 -0.000000014792 -535.298409376131 -0.000000075208 -535.298409379720 -0.000000003589 -535.298409379770 -0.000000000050 -535.298409379794 -0.000000000023 -535.298409379789 0.000000000005 -535.298409380 16 5.335173997244e+02 -2.609192466173e+03 8.595702639839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08801071e-02 -2.67015385e-01 -1.39415664e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015827250 -0.030510892 0.021362286 -0.000861780 0.013070057 0.007114010 0.015458947 -0.001683335 -0.001105147 -0.018115962 0.016131477 -0.005536252 0.013882288 0.014371027 -0.006656358 -0.000306474 -0.023095444 -0.000519706 -0.008247098 0.001067296 0.011280899 -0.002692089 0.013624534 -0.000157407 -0.008325256 0.003505101 -0.001244914 0.003116450 -0.006664007 0.001244809 -0.004069520 0.009982361 -0.000620435 -0.013601573 0.002167434 -0.004804351 -0.003768841 0.002009104 -0.008164680 0.004965180 0.007736890 -0.000458282 0.005245399 0.002015168 0.001616205 -0.004797583 -0.013321197 -0.002320914 0.005183997 0.003712865 0.002415464 -0.000759732 -0.006517709 -0.000909203 0.008274543 -0.002968814 -0.000555184 0.006047225 -0.002724569 0.004358312 -0.004398713 -0.002504920 -0.002057251 -0.002431891 0.006096828 -0.000066272 -0.006300503 0.000923872 -0.002238612 -0.010280630 0.006079896 -0.014393793 0.000380533 -0.022359420 -0.002386392 0.010575835 0.009856397 0.004803168 0.030510892 0.009060819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.322393593303 -535.322431927768 -0.000038334465 -535.322431538325 0.000000389442 -535.322400394550 0.000031143776 -535.322400288338 0.000000106212 -535.322400551099 -0.000000262761 -535.322400570486 -0.000000019387 -535.322400575628 -0.000000005142 -535.322400575901 -0.000000000273 -535.322400575927 -0.000000000027 -535.322400575923 0.000000000005 -535.322400576 11 5.326277415187e+02 -2.579024983560e+03 8.452480190801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784224 -14.011940 -13.998216 -9.953619 -9.948740 -9.917795 -9.905714 -9.898901 -9.898051 -9.895759 -9.892518 -9.880509 -0.959958 -0.876824 -0.768370 -0.727101 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S 1.13232 0.85937 0.94245 0.91002 0.96822 1.15696 1.30658 0.17567 0.35690 0.46933 1.15935 0.83113 0.83503 0.74021 0.84287 1.12953 1.04919 0.09529 0.39015 0.22935 1.15923 0.83140 0.82817 0.73419 0.87509 1.06720 1.13545 0.16984 0.34360 0.43368 1.17445 0.81390 0.77331 0.33572 0.76757 0.94434 0.82035 -0.04451 -0.01856 0.19945 1.17442 0.81412 0.74803 0.61429 0.78643 0.83502 0.96122 0.04387 0.11448 0.18668 1.17437 0.81399 0.75458 0.39461 0.91247 0.89336 0.78151 -0.13479 -0.10673 0.21085 1.17435 0.81417 0.73571 0.61889 0.81064 0.86266 0.95474 0.03572 0.11495 0.24574 1.17432 0.81415 0.74725 0.51944 0.93066 0.90537 0.80268 0.06372 0.11144 0.28916 1.17441 0.81407 0.75372 0.53675 0.91761 0.92486 0.76492 0.10451 0.13875 0.25629 1.17419 0.81431 0.72413 0.72230 0.93477 0.86721 0.92853 0.22409 0.15763 0.23827 1.17441 0.81413 0.75290 0.53642 0.90792 0.93436 0.76176 -0.00886 0.12231 0.24675 1.17439 0.81419 0.75229 0.51894 0.93201 0.90531 0.77570 0.13630 -0.01265 0.25146 0.51437 0.29693 0.51319 0.25940 0.51195 0.24159 0.51242 0.28769 0.51697 0.23712 0.51673 0.25336 0.50702 0.25717 0.50678 0.25502 0.51169 0.27683 0.51642 0.26137 0.51617 0.26002 0.50660 0.24707 0.50068 0.23214 0.49984 0.19977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.277815 -0.302094 -0.577864 0.233958 -0.278554 0.305769 -0.367557 -0.358180 -0.385874 -0.785443 -0.242097 -0.247949 0.188702 0.227414 0.246457 0.199887 0.245915 0.229915 0.235810 0.238197 0.211475 0.222215 0.223808 0.246334 0.267178 0.300394 0.00000 8.18786453e-01 2.76503018e-01 -6.31441797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0811 0.7028 -1.6050 2.7205 -56.1545 -68.5115 -73.9395 2.5965 -7.6077 -0.9079 10.0473 -2.3097 -7.7376 2.5965 -7.6077 -0.9079 63.9467 19.9091 22.6805 -14.8467 14.6112 -23.7237 13.9590 6.1018 6.2071 4.9383 -2725.3095 -681.2152 -119.8769 -1.1178 -116.8279 -81.9356 29.2584 17.1971 32.6653 -669.4862 -621.2095 -139.0544 29.7689 9.8427 -15.4884 0 -535.3224006 5.649E-9 5.288E-5 7.4699208,-1.7171768,-5.7527439,1.9304607,-5.6561699,-0.6750003 C01 [X(C9H14N2O1)] 0.8187865 0.276503 -0.6314418 @ -0.000175459 0.000034040 -0.000060579 -0.000001044 0.000073991 -0.000006734 -0.000132378 -0.000071307 0.000079750 0.000227105 -0.000018874 0.000035895 0.000013174 0.000025429 0.000048846 -0.000080555 0.000070513 0.000027544 -0.000027658 -0.000002595 0.000013672 0.000082195 -0.000098848 -0.000041942 0.000063489 -0.000124380 -0.000017372 0.000023452 0.000023384 0.000011889 -0.000080320 -0.000007242 0.000010460 0.000000043 0.000084529 0.000003734 -0.000020761 -0.000033171 0.000001319 0.000014768 -0.000011427 -0.000005057 -0.000016381 -0.000021905 -0.000015776 0.000011854 0.000021622 -0.000011084 -0.000044584 0.000040743 0.000029873 -0.000001618 0.000021426 0.000006168 -0.000022618 -0.000015946 -0.000014297 -0.000001298 -0.000006573 -0.000010554 0.000007933 -0.000009899 0.000013572 0.000006438 0.000000650 -0.000000354 0.000002477 0.000000700 -0.000008853 0.000001395 -0.000010403 -0.000021141 0.000077202 0.000008805 -0.000035049 0.000073147 0.000026736 -0.000033932 152.10909999999996 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017446 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14775.inp" -scrdir="/scratch/" chk=000017446-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017446 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000207 0.000061 0.055777 0.016058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.772334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.8268105282 148 344 148 45 45 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710419 0.000000 4.837206 1.420011 0.000000 1.408238 4.899378 6.121218 0.000000 1.470524 2.448374 3.727576 2.466299 0.000000 2.390019 6.093824 7.217702 1.426914 3.742014 0.000000 2.410136 1.479801 2.436571 3.737181 1.534291 4.787628 0.000000 2.491134 5.244133 6.575715 1.415566 2.886437 2.477275 4.391965 0.000000 3.681987 7.318734 8.506315 2.430459 4.895755 1.412610 6.090257 2.819217 0.000000 2.779462 6.300052 7.221348 2.548950 4.248017 1.514821 4.858700 3.858196 2.563327 0.000000 3.762035 6.647853 7.985019 2.445100 4.300335 2.853599 5.799291 1.414378 2.441207 4.368275 0.000000 4.228728 7.569858 8.855041 2.822785 5.134929 2.471565 6.527384 2.449301 1.416482 3.869770 1.410277 0.000000 2.120910 2.663736 4.066968 2.764574 1.111978 4.087163 2.194291 2.849278 5.096492 4.758382 4.198259 5.157952 0.000000 2.130856 2.760108 3.957462 2.765000 1.107231 4.093839 2.180365 2.834954 5.097953 4.772961 4.183884 5.150856 1.802137 0.000000 2.742668 2.089633 2.549365 4.060979 2.177084 4.972671 1.101403 4.820520 6.296942 4.887448 6.188965 6.825602 3.101757 2.461313 0.000000 2.545362 2.186760 2.903362 3.910367 2.170691 4.746336 1.115297 4.774353 6.103082 4.571366 6.134452 6.703577 2.601676 3.087718 1.788580 0.000000 2.771160 4.663090 6.026579 2.189121 2.567301 3.470918 4.090930 1.093975 3.913164 4.737042 2.173201 3.436100 2.347552 2.320695 4.607266 4.642491 0.000000 4.550561 8.245676 9.379267 3.423251 5.860242 2.162664 6.950161 3.916043 1.096826 2.761530 3.434718 2.179587 6.100209 6.104491 7.093952 6.867121 5.009989 0.000000 2.738833 5.945949 6.832445 2.857648 4.116321 2.173948 4.530481 4.201736 3.301217 1.105612 4.872933 4.519493 4.508366 4.862827 4.703602 4.015330 4.961641 3.543824 0.000000 2.754900 6.007579 6.785967 2.864535 4.132193 2.173301 4.538327 4.205664 3.292683 1.105717 4.870646 4.512003 4.867343 4.543186 4.328064 4.349219 4.967827 3.530942 1.768301 0.000000 3.871398 7.397399 8.292553 3.467267 5.341791 2.170252 5.950286 4.646544 2.668022 1.103455 4.883991 4.082265 5.815017 5.832767 5.942073 5.617423 5.615203 2.403882 1.794253 1.794069 0.000000 4.657625 7.152618 8.513601 3.435937 4.949833 3.949418 6.481927 2.173748 3.438613 5.464049 1.095831 2.179298 4.718380 4.698092 6.912696 6.906988 2.492388 4.345710 5.947414 5.944660 5.961918 0.000000 5.323494 8.633943 9.930563 3.917941 6.208626 3.458162 7.617164 3.443848 2.182612 4.744803 2.179888 1.095178 6.187270 6.178702 7.909447 7.793056 4.342220 2.510432 5.425116 5.414676 4.764533 2.517589 0.000000 4.014229 1.033180 2.069886 5.092112 2.732908 6.321044 2.102123 5.311621 7.484798 6.618575 6.676421 7.652018 2.511106 3.188775 2.975715 2.506234 4.666559 8.433828 6.168083 6.487456 7.706686 7.113642 8.691532 0.000000 5.329377 2.108998 1.026673 6.664173 4.347336 7.676077 2.948458 7.219551 9.004277 7.541735 8.631837 9.438642 4.594960 4.762974 3.141894 3.045063 6.729112 9.829839 7.021354 7.145012 8.582880 9.205004 10.523108 2.444102 0.000000 5.554444 2.053546 1.019766 6.764672 4.340498 7.926749 3.230472 7.078312 9.167668 8.023046 8.463526 9.417836 4.661830 4.341112 3.227621 3.857525 6.426977 10.076567 7.713206 7.546339 9.101797 8.901780 10.473044 2.631914 1.733549 0.000000 C9H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,12,11,9,8,7,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:26ONNC3CC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s1;s1;s4;s2s5;s4;s6;s6;s8;s9s11;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2481815 0.3728401 0.3230353 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= 5050 NPrTT= 25494 LenC2= 4639 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.115084267383 -535.180959410610 -0.065875143227 -535.307210856293 -0.126251445683 -535.310289546570 -0.003078690277 -535.321736524887 -0.011446978317 -535.322378683350 -0.000642158462 -535.322387596194 -0.000008912844 -535.322396018811 -0.000008422617 -535.322388934558 0.000007084253 -535.322388923829 0.000000010729 -535.322389063883 -0.000000140054 -535.322389090573 -0.000000026691 -535.322389097458 -0.000000006885 -535.322389097574 -0.000000000116 -535.322389097595 -0.000000000021 -535.322389097607 -0.000000000012 -535.322389098 16 5.326277617032e+02 -2.579024884572e+03 8.452479232434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.39D+02 8.12D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 7.40D+01 1.82D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.75D-01 7.29D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 4.47D-05 6.39D-04. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 6.27D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 6.68D-13 9.10D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 3.02D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.093 5.442 119.689 -1.420 0.514 65.117 257.066 11.804 225.569 -2.757 0.870 101.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.100S 2017-04-22T18:25:30.000+02:00 -18.78422 -14.01193 -13.99821 -9.95363 -9.94874 -9.91779 -9.90572 -9.89890 -9.89806 -9.89577 -9.89252 -9.88051 -0.95996 -0.87682 -0.76837 -0.72710 -0.69263 -0.66872 -0.63582 -0.60615 -0.56223 -0.52555 -0.51917 -0.47389 -0.47009 -0.44647 -0.42460 -0.41887 -0.41549 -0.39166 -0.38023 -0.36474 -0.35863 -0.34632 -0.33370 -0.33061 -0.31012 -0.30665 -0.29861 -0.27108 -0.26720 -0.21280 -0.18840 -0.18507 -0.18027 -0.02662 -0.01800 0.04306 0.06359 0.07780 0.09828 0.11009 0.11731 0.12254 0.12657 0.14196 0.14668 0.14973 0.15281 0.16373 0.17121 0.17475 0.18051 0.19026 0.19382 0.19575 0.22006 0.23618 0.24410 0.25251 0.25673 0.27111 0.27306 0.28543 0.29229 0.29698 0.31124 0.32995 0.34280 0.36719 0.36907 0.37736 0.38873 0.39332 0.39806 0.40730 0.41555 0.42293 0.42367 0.44522 0.45518 0.46102 0.46975 0.49247 0.50765 0.52540 0.53455 0.55108 0.57011 0.61322 0.62490 0.63696 0.64096 0.66265 0.70783 0.71871 0.74636 0.76133 0.82615 0.87164 0.89934 0.90319 0.92189 0.93351 0.94204 0.94569 0.97363 0.98530 1.00188 1.01878 1.05553 1.07648 1.08603 1.09259 1.13331 1.14915 1.19123 1.20431 1.21210 1.25500 1.28030 1.30814 1.36276 1.45694 1.49362 1.80752 22.29929 22.51243 22.54228 22.58526 22.62839 22.64604 22.66471 22.70152 22.79112 31.39910 31.46828 41.57197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.277793 -0.302038 -0.577884 0.233848 -0.278451 0.305732 -0.367628 -0.358114 -0.385781 -0.785443 -0.242140 -0.247939 0.188671 0.227387 0.246480 0.199889 0.245906 0.229887 0.235811 0.238186 0.211475 0.222254 0.223794 0.246320 0.267177 0.300393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.277793 -0.055718 -0.010314 0.233848 0.137608 0.305732 0.078741 -0.112207 -0.155894 -0.099971 -0.019886 -0.024146 0.00000 8.46251131e-01 -2.97151661e-01 5.83989057e-01 1.61092592e+02 5.44172863e+00 1.19688712e+02 -1.42004633e+00 5.13541750e-01 6.51171298e+01 -6.6558 -3.2443 0.0008 0.0008 0.0009 13.0618 34.8849 57.2710 79.5433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8485 57.2624 79.5282 85.8024 101.9689 149.6626 177.3779 213.5222 235.8316 268.6640 336.2930 376.6778 411.2371 444.0985 461.3744 519.0446 524.3494 542.8241 593.6728 711.0783 718.3088 754.9032 755.7111 813.9189 833.3255 853.4159 926.3318 970.6886 978.9006 982.4622 1018.4129 1046.3591 1048.7856 1087.9249 1117.4613 1125.6893 1161.8730 1171.5916 1186.5808 1192.4462 1232.8607 1240.9511 1268.7644 1286.0321 1316.5750 1377.7753 1393.5358 1398.9847 1429.0980 1455.5712 1468.8080 1475.1400 1476.8188 1489.1059 1495.6212 1596.5401 1608.9088 1650.9432 2911.9869 2945.6272 2981.6067 3026.4648 3059.5193 3089.3101 3089.6780 3120.6302 3132.4543 3154.9454 3169.2252 3350.3199 3422.6744 3599.2670 3.9597 3.0458 2.4027 1.8387 1.4005 2.3498 3.5206 3.0916 4.7057 4.0722 2.4263 1.5802 1.5146 2.8888 2.1317 3.7282 5.1589 3.4562 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