Gaussian 09 GINC-KIMIK2027 CBGUSER 000257588 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.16279999999995 0 1 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7787.inp" -scrdir="/scratch/" chk=000257588.chk nprocshared=4 mem=7GB #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 000257588 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 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 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 2 3 6 7 8 22 23 13 24 25 8 14 15 9 10 16 17 11 18 12 19 13 20 13 21 1.4575 1.4582 1.7706 1.7198 1.4942 1.0159 1.0152 1.3937 1.006 1.006 1.5301 1.1119 1.1092 1.402 1.4019 1.1138 1.1184 1.3884 1.0978 1.3884 1.097 1.4182 1.0856 1.4183 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 22 13 13 24 1 1 1 8 8 14 1 1 9 4 4 4 6 6 16 7 7 11 7 7 12 9 9 13 10 10 13 5 5 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 7 6 7 7 22 23 23 24 25 25 8 14 15 14 15 15 9 10 10 6 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 119.0131 106.8439 108.6521 107.9464 108.9879 104.4251 110.3346 110.877 107.0698 119.6431 119.6448 115.122 111.1732 112.428 110.7259 108.6439 110.1227 103.4707 120.1005 120.2584 119.5987 109.2194 113.2214 107.7942 109.9948 110.2694 106.2734 120.9069 119.5712 119.5191 120.896 119.6787 119.4227 119.2305 120.2801 120.4894 119.2412 120.2762 120.4826 119.93 119.9215 120.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 22 22 22 23 23 23 24 24 25 25 1 1 1 14 14 14 15 15 15 1 1 10 10 1 1 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 14 15 8 14 15 8 14 15 9 10 9 10 9 10 6 16 17 6 16 17 11 12 11 12 4 16 17 4 16 17 4 16 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 5 12 5 12 5 11 5 11 114.8797 -123.064 -7.8739 -14.224 107.8323 -136.9776 -130.1018 -8.0455 107.1446 18.5386 -159.083 149.6481 -27.9735 -95.2029 87.1755 -176.1123 60.9578 -56.2969 65.4378 -57.4921 -174.7468 -167.4684 15.0207 -15.1043 167.3848 168.7614 -66.4052 50.4835 44.5335 169.367 -73.7443 -68.1382 56.6953 173.584 -179.3287 0.058 -1.6913 177.6953 179.3215 -0.0927 1.6879 -177.7262 0.5061 -179.5316 -178.8808 1.0815 -0.4997 179.4837 178.9159 -1.1007 -176.813 0.6934 3.2248 -179.2688 176.81 -0.6966 -3.1733 179.32 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5671 NPrTT= 28274 LenC2= 5200 LenP2D= 17239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.91D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00137 0.00360 0.00559 0.01294 0.01481 0.01775 0.01819 0.01899 0.02018 0.02029 0.02076 0.02124 0.02159 0.02164 0.02251 0.04093 0.04327 0.04650 0.05410 0.07600 0.08260 0.08992 0.09202 0.11156 0.12316 0.12808 0.15661 0.15948 0.15983 0.15998 0.16000 0.16003 0.16075 0.16191 0.16520 0.17952 0.20968 0.22003 0.22121 0.22274 0.23237 0.24587 0.24992 0.25012 0.25951 0.30378 0.32053 0.32412 0.32645 0.32826 0.33925 0.34020 0.35323 0.35363 0.35928 0.40198 0.41186 0.44231 0.44266 0.45101 0.45850 0.46111 0.46572 0.46649 0.47276 0.51867 0.57757 0.80771 RFO step: Lambda=-6.63221902D-08. 1 2 3 0.00117769 0.00000208 0.00000000 0.00000716 0.00000697 0.00000697 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.10779 3.10793 3.67268 3.55153 2.76535 1.92078 1.92102 2.62834 1.91979 1.91978 2.91700 2.08112 2.08137 2.65812 2.65813 2.09048 2.08945 2.65756 2.07013 2.65743 2.07015 2.70109 2.07174 2.70110 2.07175 2.12912 1.85051 1.87939 1.84813 1.87681 1.86508 2.06767 2.06741 2.02654 2.11031 2.11039 2.06189 1.89759 1.83192 1.82930 1.96964 1.97313 1.95018 2.07142 2.07001 2.14001 1.90402 1.94798 1.94089 1.90335 1.90109 1.86552 2.07044 2.09488 2.11738 2.07040 2.09406 2.11824 2.10270 2.09121 2.08921 2.10281 2.09117 2.08915 2.10187 2.10171 2.07956 1.16721 -3.00416 -0.94726 -1.11758 0.99424 3.05113 -3.11476 -1.00294 1.05396 0.38791 -2.69187 2.71171 -0.36806 -1.59375 1.60966 -1.87349 2.30523 0.22370 1.79710 -0.30736 -2.38890 -3.11688 0.01387 -0.01293 3.11782 3.13336 -1.01822 1.01184 1.10847 -3.04311 -1.01305 -1.12612 1.00549 3.03555 -3.10783 0.00080 -0.03068 3.07796 3.10739 -0.00128 0.03019 -3.07848 0.00883 3.13854 -3.09936 0.03034 -0.00785 -3.13812 3.10034 -0.02993 -3.14017 0.01213 0.01330 -3.11759 3.13966 -0.01263 -0.01323 3.11766 -0.00012 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00012 0.00019 0.00028 -0.00027 -0.00010 -0.00012 0.00005 -0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00005 -0.00006 0.00001 0.00009 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00009 -0.00002 -0.00003 0.00000 -0.00007 0.00003 0.00033 0.00049 0.00039 0.00000 0.00001 -0.00004 -0.00008 -0.00027 0.00018 0.00048 -0.00030 -0.00002 -0.00005 -0.00007 0.00011 0.00025 -0.00047 0.00032 -0.00019 0.00019 -0.00014 -0.00005 0.00004 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00004 0.00007 -0.00143 -0.00106 -0.00113 -0.00153 -0.00116 -0.00123 -0.00147 -0.00110 -0.00117 -0.00001 0.00014 0.00004 0.00018 0.00002 0.00017 0.00491 0.00526 0.00555 0.00207 0.00241 0.00271 0.00052 0.00056 -0.00058 -0.00054 0.00099 0.00046 0.00030 0.00109 0.00057 0.00040 0.00097 0.00045 0.00028 0.00013 0.00009 -0.00003 -0.00007 -0.00011 -0.00011 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00008 0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00027 -0.00001 0.00017 -0.00006 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00015 -0.00001 -0.00001 0.00003 0.00003 -0.00008 -0.00007 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00009 0.00007 0.00003 -0.00011 0.00010 -0.00001 0.00021 0.00006 0.00008 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00008 -0.00015 0.00022 -0.00002 0.00002 0.00006 -0.00007 0.00007 -0.00001 -0.00010 0.00010 -0.00008 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00021 -0.00038 -0.00044 -0.00009 -0.00025 -0.00031 -0.00014 -0.00031 -0.00037 -0.00058 -0.00072 -0.00059 -0.00074 -0.00068 -0.00082 0.00131 0.00115 0.00119 0.00060 0.00044 0.00048 0.00015 0.00018 -0.00012 -0.00009 -0.00042 -0.00033 -0.00030 -0.00035 -0.00026 -0.00023 -0.00038 -0.00029 -0.00026 -0.00019 -0.00005 -0.00003 0.00010 0.00018 0.00020 0.00002 0.00004 0.00000 0.00009 -0.00013 -0.00004 0.00002 -0.00005 0.00000 -0.00007 0.00007 0.00004 -0.00002 -0.00005 -0.00008 -0.00005 -0.00001 0.00002 -0.00026 0.00011 0.00036 0.00022 -0.00021 -0.00011 -0.00013 0.00003 -0.00001 -0.00001 0.00009 0.00001 -0.00001 -0.00003 -0.00003 -0.00007 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00011 0.00003 0.00002 0.00057 0.00059 0.00052 -0.00001 -0.00001 -0.00002 -0.00005 -0.00027 0.00009 0.00032 -0.00008 -0.00004 -0.00003 -0.00001 0.00004 0.00034 -0.00048 0.00023 -0.00009 0.00012 -0.00012 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00164 -0.00144 -0.00157 -0.00162 -0.00141 -0.00154 -0.00161 -0.00141 -0.00154 -0.00059 -0.00059 -0.00055 -0.00055 -0.00066 -0.00065 0.00621 0.00640 0.00672 0.00268 0.00287 0.00319 0.00067 0.00074 -0.00071 -0.00064 0.00056 0.00013 0.00000 0.00074 0.00030 0.00017 0.00059 0.00016 0.00003 -0.00006 0.00004 -0.00006 0.00004 0.00007 0.00008 0.00007 0.00009 0.00000 0.00005 -0.00009 -0.00005 -0.00003 -0.00006 -0.00004 -0.00007 0.00011 0.00004 0.00006 -0.00001 -0.00009 -0.00002 -0.00007 0.00000 3.10753 3.10803 3.67304 3.55175 2.76514 1.92066 1.92089 2.62836 1.91979 1.91977 2.91709 2.08114 2.08137 2.65810 2.65810 2.09041 2.08947 2.65757 2.07013 2.65744 2.07015 2.70108 2.07173 2.70108 2.07174 2.12913 1.85056 1.87939 1.84802 1.87684 1.86510 2.06825 2.06800 2.02706 2.11030 2.11038 2.06187 1.89754 1.83165 1.82940 1.96996 1.97305 1.95014 2.07138 2.07000 2.14005 1.90436 1.94750 1.94112 1.90326 1.90121 1.86540 2.07042 2.09488 2.11740 2.07038 2.09410 2.11822 2.10268 2.09123 2.08921 2.10279 2.09119 2.08916 2.10185 2.10169 2.07959 1.16557 -3.00560 -0.94883 -1.11920 0.99282 3.04959 -3.11637 -1.00435 1.05242 0.38732 -2.69245 2.71116 -0.36861 -1.59441 1.60900 -1.86728 2.31163 0.23042 1.79978 -0.30450 -2.38571 -3.11622 0.01460 -0.01364 3.11718 3.13392 -1.01809 1.01184 1.10921 -3.04280 -1.01287 -1.12553 1.00565 3.03557 -3.10789 0.00084 -0.03074 3.07799 3.10746 -0.00120 0.03026 -3.07839 0.00884 3.13859 -3.09946 0.03030 -0.00788 -3.13818 3.10030 -0.03000 -3.14006 0.01217 0.01336 -3.11760 3.13957 -0.01266 -0.01330 3.11766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.004565 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629652e-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 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 2 3 6 7 8 22 23 13 24 25 8 14 15 9 10 16 17 11 18 12 19 13 20 13 21 1.6446 1.6446 1.9435 1.8794 1.4634 1.0164 1.0166 1.3909 1.0159 1.0159 1.5436 1.1013 1.1014 1.4066 1.4066 1.1062 1.1057 1.4063 1.0955 1.4062 1.0955 1.4294 1.0963 1.4294 1.0963 -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 = 0.0001|-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 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 2 2 2 3 3 6 8 8 22 13 13 24 1 1 1 8 8 14 1 1 9 4 4 4 6 6 16 7 7 11 7 7 12 9 9 13 10 10 13 5 5 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 7 6 7 7 22 23 23 24 25 25 8 14 15 14 15 15 9 10 10 6 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 121.9898 106.0266 107.6809 105.8899 107.5334 106.8611 118.4689 118.4537 116.1121 120.9118 120.9165 118.1377 108.7238 104.961 104.8114 112.852 113.0519 111.7373 118.6836 118.6028 122.6135 109.0924 111.6109 111.2049 109.0537 108.9244 106.8865 118.6277 120.0279 121.3167 118.625 119.9809 121.3664 120.4758 119.8177 119.703 120.4819 119.8154 119.6996 120.4282 120.4191 119.1499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 22 22 22 23 23 23 24 24 25 25 1 1 1 14 14 14 15 15 15 1 1 10 10 1 1 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 14 15 8 14 15 8 14 15 9 10 9 10 9 10 6 16 17 6 16 17 11 12 11 12 4 16 17 4 16 17 4 16 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 5 12 5 12 5 11 5 66.8762 -172.1254 -54.2739 -64.0328 56.9656 174.8171 -178.4626 -57.4642 60.3873 22.2255 -154.2325 155.3698 -21.0882 -91.3154 92.2266 -107.3429 132.0801 12.8168 102.9663 -17.6107 -136.874 -178.5841 0.7946 -0.7409 178.6378 179.5282 -58.3395 57.9742 63.5106 -174.3571 -58.0434 -64.522 57.6103 173.924 -178.0657 0.0461 -1.7578 176.354 178.0403 -0.0732 1.7295 -176.384 0.506 179.8249 -177.5804 1.7385 -0.4496 -179.8012 177.6366 -1.715 -179.9184 0.695 0.7619 -178.6246 179.8895 -0.7238 -0.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16279999999995 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457478 0.000000 1.458161 2.512369 0.000000 4.045936 4.900871 4.241310 0.000000 5.913545 6.527212 6.537561 8.381529 0.000000 1.770577 2.598983 2.617674 2.465555 6.578523 0.000000 1.719819 2.585604 2.591507 4.984843 4.193733 2.758599 0.000000 2.726394 3.632427 2.794616 1.494163 7.729021 1.530110 3.929802 0.000000 2.709566 2.923825 3.827972 5.937055 3.693512 3.604345 1.401969 4.997401 0.000000 2.711646 3.855280 2.971922 5.301104 3.693586 3.524721 1.401922 4.362655 2.423316 0.000000 4.005488 4.299020 4.969903 6.968670 2.434358 4.792896 2.427510 6.152844 1.388405 2.807918 0.000000 4.006799 4.988470 4.335320 6.427532 2.434350 4.732377 2.427311 5.641891 2.807650 1.388374 2.457800 0.000000 4.521024 5.170228 5.178076 7.183548 1.393679 5.262930 2.801312 6.427805 2.421187 2.421389 1.418231 1.418343 0.000000 2.423559 3.378788 3.293235 2.575581 5.965992 1.111946 2.705889 2.159974 3.458256 3.234983 4.418491 4.243440 4.746979 0.000000 2.399024 2.615273 3.453920 2.785337 7.108820 1.109197 3.403721 2.177000 3.897791 4.395150 5.122547 5.515709 5.822574 1.743950 0.000000 2.990494 3.557716 2.895525 2.187585 8.523648 2.178847 4.501902 1.113833 5.521220 5.082911 6.783651 6.426743 7.176134 3.083846 2.497796 0.000000 2.856724 4.033615 2.435587 2.122409 7.511426 2.185787 3.871424 1.118375 5.130047 3.970473 6.186185 5.250257 6.237350 2.599720 3.105328 1.785922 0.000000 2.856450 2.523706 4.147431 6.100530 4.583149 3.689340 2.165601 5.154269 1.097817 3.416577 2.152876 3.905227 3.418008 3.733564 3.681909 5.521470 5.484095 0.000000 2.861667 4.199744 2.614715 4.948668 4.581454 3.550953 2.166033 3.998689 3.416552 1.096988 3.904689 2.151124 3.416760 3.358696 4.573893 4.713819 3.358064 4.319957 0.000000 4.860415 4.908317 5.919988 7.793138 2.678954 5.593752 3.411011 7.026902 2.150854 3.893499 1.085595 3.443963 2.179964 5.222607 5.758445 7.619297 7.155932 2.476830 4.990218 0.000000 4.862482 5.951248 4.960546 6.921723 2.678787 5.501774 3.410884 6.222464 3.893302 2.150840 3.443966 1.085662 2.180048 4.959001 6.368229 7.050964 5.681448 4.990828 2.474755 4.346286 0.000000 4.783298 5.667518 4.717380 1.015913 9.177598 3.356786 5.790471 2.078360 6.834645 5.983207 7.862124 7.123447 7.989931 3.523789 3.718835 2.497189 2.388982 7.032859 5.479222 8.725382 7.520229 0.000000 4.411851 5.007916 4.826109 1.015169 8.830148 2.723180 5.412532 2.084268 6.189332 5.923535 7.259141 7.030591 7.634303 2.890877 2.620730 2.484224 2.979124 6.190561 5.709493 7.985382 7.614909 1.633436 0.000000 6.477197 7.217348 6.921454 8.811256 1.006018 7.152006 4.778102 8.176507 4.496829 4.013244 3.335772 2.636831 2.083585 6.519273 7.784055 9.000559 7.835570 5.454050 4.732000 3.665576 2.460428 9.539336 9.343959 0.000000 6.476760 6.904113 7.210148 9.091588 1.005987 7.180205 4.778287 8.427674 4.013467 4.496936 2.637097 3.335679 2.083577 6.599676 7.596628 9.180051 8.294376 4.734260 5.452472 2.460969 3.665258 9.932655 9.464543 1.698058 0.000000 1.3846761 0.3772516 0.3461292 -9.97069 -9.93190 -9.92516 -9.92410 -9.92164 -9.91902 -9.91644 -9.91590 -7.90082 -5.92063 -5.91759 -5.91586 -1.06219 -0.93861 -0.86562 -0.81436 -0.79704 -0.73758 -0.70018 -0.69972 -0.62308 -0.57962 -0.57386 -0.53144 -0.50381 -0.49227 -0.48763 -0.44965 -0.42385 -0.42263 -0.41360 -0.40938 -0.39515 -0.38911 -0.37048 -0.36679 -0.36021 -0.34313 -0.32017 -0.31763 -0.29507 -0.25553 -0.24790 -0.23870 -0.23322 -0.23047 -0.19749 -0.18880 -0.05147 -0.04964 0.02924 0.04454 0.05422 0.06165 0.06580 0.08325 0.09482 0.10158 0.10611 0.11921 0.13653 0.13960 0.14777 0.15024 0.15551 0.17647 0.17903 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.29727 -18.72636 -18.72177 -14.02538 -13.98205 -9.97069 -9.93190 -9.92516 -9.92410 -9.92164 -9.91902 -9.91644 -9.91590 -7.90082 -5.92063 -5.91759 -5.91586 -1.06219 -0.93861 -0.86562 -0.81436 -0.79704 -0.73758 -0.70018 -0.69972 -0.62308 -0.57962 -0.57386 -0.53144 -0.50381 -0.49227 -0.48763 -0.44965 -0.42385 -0.42263 -0.41360 -0.40938 -0.39515 -0.38911 -0.37048 -0.36679 -0.36021 -0.34313 -0.32017 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74088 1.22761 0.97446 1.00663 1.14491 0.41805 1.80059 1.80001 1.80038 0.20807 0.20832 0.20705 0.76203 0.74890 0.75958 0.48244 0.41421 0.19819 1.13251 0.85911 0.95182 1.02678 1.24262 1.16619 1.00704 0.47321 0.41854 0.31584 1.13251 0.85912 0.95157 1.03316 1.22227 1.16691 1.02616 0.44004 0.42743 0.32266 1.15942 0.83102 0.84509 0.79192 1.06762 1.01477 0.96897 0.35794 0.33877 0.17075 1.15907 0.83132 0.81850 0.76038 0.96548 1.19347 0.99393 0.20400 0.53102 0.20215 1.17418 0.81406 0.72210 0.72761 0.89686 0.88322 0.94587 0.14306 0.14081 0.19958 1.17415 0.81395 0.73915 0.53959 0.86923 0.89075 0.94110 -0.03450 0.21642 0.05036 1.17433 0.81434 0.72842 0.62654 0.86493 0.82246 0.93282 0.12853 0.08227 0.20034 1.17439 0.81401 0.75526 0.52473 0.90717 0.76255 0.94644 -0.03177 0.19107 0.16972 1.17438 0.81402 0.75493 0.51999 0.92297 0.76073 0.93327 0.04072 0.17984 0.09617 1.17428 0.81414 0.74604 0.52614 0.91888 0.82568 0.90736 0.14819 0.24585 0.08120 1.17429 0.81414 0.74632 0.52493 0.90598 0.82706 0.91852 0.10180 0.25253 0.12283 1.17446 0.81408 0.77424 0.31439 0.83282 0.77037 0.95130 -0.03834 0.13653 -0.20623 0.49755 0.20646 0.50133 0.21417 0.51197 0.26701 0.50493 0.24476 0.50838 0.21386 0.50996 0.22030 0.51794 0.24451 0.51790 0.24504 0.50982 0.21364 0.51172 0.23010 0.50194 0.19434 0.50194 0.19420 -3.9044 -4.5433 0.5211 6.0132 -48.7072 -101.5206 -82.1284 -6.6423 -1.8497 2.7044 28.7449 -24.0685 -4.6764 -6.6423 -1.8497 2.7044 -82.0546 -12.6609 44.4789 -26.8637 -53.8081 14.0160 -37.2236 -23.2638 11.9508 12.7934 -2070.9967 -664.1120 -495.9564 -91.8167 19.6846 -51.7262 95.2596 40.4517 79.9811 -671.9484 -532.7530 -210.2554 17.7643 -4.1861 -30.6754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644571 0.000000 1.644644 2.876671 0.000000 4.170474 4.674129 4.641283 0.000000 6.074785 6.746370 6.742010 9.274723 0.000000 1.943499 2.871699 2.869200 2.449866 6.929912 0.000000 1.879387 2.848535 2.845927 5.519881 4.196054 3.070532 0.000000 2.843580 3.345206 3.310930 1.463358 8.430856 1.543608 4.419733 0.000000 2.836963 3.118506 4.099129 6.223087 3.730942 3.848503 1.406618 5.205669 0.000000 2.835813 4.096565 3.108431 6.212124 3.730853 3.856891 1.406622 5.192943 2.467782 0.000000 4.147932 4.498879 5.224499 7.436237 2.447702 5.070272 2.419059 6.506589 1.406320 2.839210 0.000000 4.147053 5.223717 4.490121 7.427262 2.447593 5.076769 2.418967 6.496512 2.839111 1.406249 2.465047 0.000000 4.683965 5.404463 5.400450 7.983459 1.390857 5.598744 2.805209 7.078785 2.461659 2.461675 1.429355 1.429358 0.000000 2.468830 3.762250 2.995226 2.773543 6.693636 1.101283 3.161911 2.217184 4.121937 3.556250 5.158702 4.719699 5.421006 0.000000 2.466727 2.973940 3.761426 2.784516 6.732253 1.101416 3.185905 2.219748 3.564119 4.165875 4.738395 5.205838 5.457447 1.823292 0.000000 2.975702 2.891646 3.630562 2.134854 8.751174 2.172875 4.670320 1.106236 5.265665 5.647522 6.637079 6.943622 7.384992 3.110545 2.538134 0.000000 2.970043 3.672668 2.844099 2.129424 8.715599 2.170791 4.647358 1.105687 5.641917 5.218545 6.929181 6.589467 7.352032 2.535478 3.110355 1.776765 0.000000 2.941451 2.654379 4.417341 6.055883 4.629526 3.853625 2.172744 5.045696 1.095464 3.450552 2.186150 3.933591 3.462731 4.388192 3.392212 4.895777 5.608216 0.000000 2.938641 4.409676 2.637382 6.035040 4.629887 3.867325 2.172255 5.021569 3.450241 1.095478 3.933708 2.186622 3.463084 3.407867 4.435792 5.593184 4.833135 4.337976 0.000000 5.007615 5.088606 6.197823 8.136734 2.688406 5.855673 3.416219 7.257971 2.170926 3.935430 1.096318 3.458979 2.190412 6.034300 5.369817 7.289669 7.773410 2.521051 5.029709 0.000000 5.006367 6.194885 5.077158 8.122222 2.688172 5.865658 3.416133 7.241997 3.935335 2.170842 3.458962 1.096324 2.190383 5.360215 6.088369 7.779038 7.231343 5.029592 2.521763 4.366066 0.000000 4.791768 5.477147 4.972692 1.016431 9.810988 3.117583 6.119708 2.143032 6.954651 6.632182 8.125502 7.851781 8.537919 3.142588 3.614167 2.938589 2.361554 6.893278 6.308899 8.888359 8.441404 0.000000 4.777221 4.994853 5.440651 1.016563 9.792690 3.086570 6.102449 2.142975 6.623869 6.928800 7.841372 8.100515 8.519744 3.569659 3.105334 2.377167 2.952562 6.310275 6.860813 8.436105 8.859199 1.725130 0.000000 6.653660 7.473764 7.126012 9.808144 1.015911 7.491520 4.797774 8.984406 4.558202 4.058965 3.373205 2.661101 2.101979 7.133731 7.391191 9.387528 9.184712 5.523756 4.791134 3.701502 2.467761 10.264099 10.391416 0.000000 6.654210 7.132877 7.471782 9.812848 1.015904 7.488370 4.797943 8.989562 4.059253 4.558238 2.661347 3.373156 2.102020 7.345389 7.165314 9.229484 9.359861 4.790861 5.524167 2.468180 3.701289 10.413515 10.249785 1.742862 0.000000 1.5064524 0.3131019 0.3118166 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= 157 158 158 158 158 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5121 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.26D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.507517035007 -968.519387483625 -0.011870448618 -968.905888908285 -0.386501424660 -968.954098349093 -0.048209440808 -969.014245847338 -0.060147498245 -969.020681565317 -0.006435717979 -969.021592757292 -0.000911191974 -969.021663358928 -0.000070601637 -969.021676456539 -0.000013097611 -969.021574589366 0.000101867173 -969.021574838911 -0.000000249545 -969.021574944047 -0.000000105136 -969.021575011402 -0.000000067355 -969.021575028756 -0.000000017354 -969.021575029374 -0.000000000619 -969.021575029435 -0.000000000060 -969.021575029441 -0.000000000006 -969.021575029445 -0.000000000004 -969.021575029 18 9.668921966565e+02 -4.143535727463e+03 1.275185233288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53612601e+00 -1.78748337e+00 2.05009470e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029907900 -0.100922891 -0.005696392 0.008734511 0.091773885 -0.157229941 0.052222820 0.079821887 0.153777876 -0.008095182 0.009616288 -0.000285548 0.004425451 0.006190582 0.000088755 0.034097860 -0.065778880 -0.008500227 -0.059958303 -0.018328957 0.008013283 0.006121506 -0.002942950 0.013070478 0.008744536 0.004273334 -0.015634730 0.012637122 0.001014876 0.011818418 -0.002165294 -0.000633847 0.005812289 -0.003673557 0.000284902 -0.004087768 -0.012360665 -0.008709408 0.000681039 -0.000799497 0.007910594 0.005628798 -0.003454156 0.009935218 0.000964353 -0.001561062 0.000842576 -0.000003230 0.001190194 -0.001385609 -0.009177036 0.001066831 0.000460317 0.001586860 0.000465653 0.000895090 -0.000783025 -0.004520528 -0.000676220 -0.004784074 -0.002724048 -0.001819329 0.005682672 0.006025304 -0.002365467 0.012003130 0.001669931 -0.005240497 -0.013808477 -0.002318447 -0.003320364 0.011158824 -0.005863081 -0.000895130 -0.010296324 0.157229941 0.034464471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.100723350281 -969.100840509056 -0.000117158774 -969.100807939131 0.000032569924 -969.100840711341 -0.000032772209 -969.100842778041 -0.000002066701 -969.100753406878 0.000089371164 -969.100753570819 -0.000000163941 -969.100753456759 0.000000114060 -969.100753657980 -0.000000201221 -969.100753690869 -0.000000032889 -969.100753693774 -0.000000002906 -969.100753693877 -0.000000000103 -969.100753693896 -0.000000000019 -969.100753693915 -0.000000000019 -969.100753694 14 9.652641287367e+02 -4.056534136733e+03 1.233235523899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.264684 -18.735214 -18.735160 -14.026943 -13.982458 -9.972235 -9.936694 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0.693103 0.710590 0.734047 0.760074 0.784267 0.796334 0.799114 0.817927 0.872359 0.883617 0.899483 0.912160 0.930681 0.940141 0.954211 0.978256 0.987523 0.988573 1.025566 1.028769 1.043572 1.082709 1.111721 1.177945 1.182911 1.190803 1.230157 1.327966 1.364834 1.377820 1.408252 1.454611 1.522554 5.096286 5.175745 5.203397 7.411373 22.264791 22.492828 22.528502 22.560529 22.609294 22.619615 22.689811 22.762057 31.445184 31.474498 41.446714 41.465497 191.657677 121.098009 29.119821 29.119844 22.046900 22.050452 15.958171 15.953367 15.960121 15.954906 15.954887 15.955217 15.954884 15.955577 18.405493 17.468040 17.473166 17.475470 2.564549 1.850675 2.834093 1.788981 1.612366 1.945161 1.614891 1.653132 2.181072 1.414969 1.558604 1.906359 1.249902 1.388032 1.141595 1.646901 1.737367 1.479445 1.393595 1.263324 1.198836 1.681301 1.403332 2.351814 1.105005 1.693028 1.360405 1.216629 1.273326 1.145559 2.161029 1.952965 2.247104 2.324151 1.589064 1.799178 2.397998 1.380700 2.548731 2.528163 2.467942 2.780681 1.355029 1.213080 1.190642 1.170915 1.773201 1.316912 1.146426 1.400670 1.262406 1.343864 1.353725 1.641213 1.447139 1.370539 1.484481 0.953089 1.077936 1.397773 1.364732 1.209183 1.404050 1.294271 1.248089 1.292680 1.433360 1.388887 1.737100 1.981317 2.038004 1.887792 1.644236 1.775092 1.870664 2.383536 1.515026 2.136268 1.912374 2.333524 2.263290 1.940499 1.717738 2.249123 2.121436 2.344720 2.175019 2.109676 2.753008 3.071084 2.540700 2.640688 2.009584 2.400987 2.429763 2.130834 2.608114 2.584185 2.711931 2.775230 2.533818 2.804939 2.656539 2.600966 3.037761 2.935752 3.020305 3.131245 2.809044 2.918632 3.037438 2.917825 2.889312 3.185544 3.035702 2.991058 2.625401 2.610857 2.537366 2.840318 2.652903 3.118029 2.931336 3.002541 3.362942 4.614750 3.254196 4.757767 13.862015 13.874883 13.826857 29.760680 57.409558 57.411824 57.407544 57.406790 57.381787 57.391995 57.396977 57.383110 80.073194 80.070995 105.857656 105.854389 495.392208 9.652641287367D+02 PT2338S 2018-02-23T00:02:21.000+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 S O O N N C C C C C C C C H H H H H H H H H H H H 1.097701 -0.593668 -0.581820 -0.546267 -0.659318 -0.647345 -0.200205 -0.374982 -0.213565 -0.196998 -0.387766 -0.388395 0.476379 0.295990 0.284496 0.221020 0.250308 0.277767 0.269734 0.237558 0.237056 0.276543 0.258189 0.303720 0.303867 0.00000 -9.97224 -9.93669 -9.93559 -9.93361 -9.92600 -9.92581 -9.91877 -9.91872 -7.85703 -5.87687 -5.87510 -5.87395 -0.93694 -0.86045 -0.84601 -0.80695 -0.78430 -0.70619 -0.69449 -0.68318 -0.61687 -0.57664 -0.56407 -0.53561 -0.49438 -0.49132 -0.46937 -0.46034 -0.41911 -0.41454 -0.40701 -0.40465 -0.39174 -0.39091 -0.36647 -0.36123 -0.35763 -0.34936 -0.32103 -0.31563 -0.29434 -0.24249 -0.22494 -0.21374 -0.21352 -0.21088 -0.19352 -0.18170 -0.05481 -0.05220 -0.04427 0.00693 0.01639 0.02888 0.04570 0.06526 0.09048 0.09167 0.09383 0.10347 0.11501 0.12442 0.14608 0.14793 0.14839 0.16924 0.17942 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.26468 -18.73521 -18.73516 -14.02694 -13.98246 -9.97224 -9.93669 -9.93559 -9.93361 -9.92600 -9.92581 -9.91877 -9.91872 -7.85703 -5.87687 -5.87510 -5.87395 -0.93694 -0.86045 -0.84601 -0.80695 -0.78430 -0.70619 -0.69449 -0.68318 -0.61687 -0.57664 -0.56407 -0.53561 -0.49438 -0.49132 -0.46937 -0.46034 -0.41911 -0.41454 -0.40701 -0.40465 -0.39174 -0.39091 -0.36647 -0.36123 -0.35763 -0.34936 -0.32103 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74103 1.22738 0.97767 1.00553 1.12809 0.63447 1.79763 1.79768 1.79621 0.20964 0.20952 0.20793 0.70261 0.70305 0.70287 0.53709 0.47841 0.26306 1.13286 0.85895 0.97510 1.02011 1.23191 1.13607 0.89289 0.51409 0.46454 0.34523 1.13286 0.85895 0.97499 1.02015 1.22576 1.17866 0.85690 0.51086 0.48984 0.32386 1.15911 0.83152 0.81383 0.71597 1.10249 1.06141 0.96071 0.43521 0.35467 0.17078 1.15902 0.83142 0.81113 0.75799 0.96499 1.20596 0.98578 0.20836 0.54000 0.22516 1.17452 0.81396 0.74077 0.71185 0.85013 0.78486 0.95774 0.09089 0.13117 0.24819 1.17439 0.81398 0.74081 0.58224 0.79114 0.86338 0.93607 -0.03631 0.23854 -0.01595 1.17431 0.81437 0.72886 0.62242 0.81318 0.84227 0.97790 0.05428 0.08524 0.24735 1.17440 0.81407 0.75566 0.53585 0.90879 0.75742 0.94283 0.00714 0.20372 0.13395 1.17440 0.81406 0.75564 0.53685 0.91152 0.75437 0.94314 0.01605 0.19847 0.13013 1.17432 0.81417 0.74566 0.53626 0.90597 0.81863 0.90732 0.13540 0.25637 0.09613 1.17432 0.81417 0.74567 0.53626 0.90438 0.81940 0.90816 0.12924 0.26088 0.09763 1.17447 0.81413 0.77283 0.30835 0.82754 0.77066 0.94992 -0.05379 0.16353 -0.23773 0.50636 0.23267 0.50650 0.23350 0.51092 0.24022 0.51061 0.23901 0.50761 0.21109 0.50742 0.21024 0.51376 0.25811 0.51376 0.25815 0.49862 0.20766 0.49872 0.20878 0.49435 0.19319 0.49436 0.19322 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.880115 -0.571759 -0.572819 -0.605691 -0.689819 -0.504082 -0.088294 -0.360176 -0.233819 -0.234640 -0.390225 -0.390091 0.510103 0.260974 0.260007 0.248859 0.250384 0.281297 0.282346 0.228128 0.228090 0.293721 0.292500 0.312464 0.312426 0.00000 -1.56810462e+00 -2.31358860e+00 -1.15269097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9857 -5.8806 -0.2930 7.1100 -46.4611 -97.2622 -82.3824 -7.5586 -1.1262 -0.4646 28.9074 -21.8937 -7.0138 -7.5586 -1.1262 -0.4646 -91.4241 -16.5142 5.2733 -15.5685 -73.4295 -2.3517 -36.5602 -22.6696 5.0447 2.7815 -2529.2913 -552.9081 -485.7930 -46.8328 16.3419 -35.3810 3.8858 23.8102 0.1956 -705.7657 -597.3235 -188.2801 -4.4896 12.1477 -29.8326 0 -969.1007537 4.369E-9 2.765E-5 21.4919802,-16.277397,-5.2145832,-5.6196666,-0.8372845,-0.3453902 C01 [X(C8H12N2O2S1)] -1.5681046 -2.3135886 -0.1152691 @ 0.000013492 0.000070914 -0.000132982 -0.000011984 -0.000060116 0.000102085 0.000017655 0.000013693 0.000020434 0.000082146 0.000005113 0.000033237 -0.000004863 -0.000008380 -0.000002258 -0.000028679 -0.000015472 0.000008220 -0.000049109 -0.000007842 0.000000854 -0.000000877 0.000040740 -0.000014543 -0.000000607 0.000013576 0.000001821 0.000005420 -0.000006069 -0.000009007 -0.000002048 0.000000077 0.000002927 -0.000003243 -0.000000528 -0.000000539 0.000007267 0.000000730 -0.000004920 0.000005733 -0.000005262 -0.000006179 -0.000007288 0.000001286 0.000010452 0.000003604 -0.000020027 0.000030970 0.000008497 -0.000019452 -0.000022165 0.000004340 -0.000000531 0.000000406 -0.000004360 0.000001867 0.000000700 0.000001319 0.000000305 -0.000001416 -0.000001227 0.000000023 -0.000002246 -0.000024390 -0.000008828 -0.000034589 -0.000014451 -0.000006153 0.000024745 0.000000919 0.000005719 -0.000006638 0.000002735 0.000004617 0.000000632 188.16279999999995 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000257588 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8674.inp" -scrdir="/scratch/" chk=000257588-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 000257588 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000176 0.000050 0.037677 0.015456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.812646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.9337318986 162 372 162 53 53 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 0 188.16279999999995 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644571 0.000000 1.644645 2.876671 0.000000 4.170473 4.674129 4.641283 0.000000 6.074784 6.746370 6.742010 9.274722 0.000000 1.943499 2.871699 2.869200 2.449866 6.929912 0.000000 1.879387 2.848534 2.845927 5.519880 4.196054 3.070532 0.000000 2.843581 3.345206 3.310931 1.463358 8.430856 1.543608 4.419733 0.000000 2.836963 3.118505 4.099129 6.223086 3.730942 3.848504 1.406618 5.205669 0.000000 2.835814 4.096566 3.108431 6.212124 3.730853 3.856891 1.406622 5.192944 2.467782 0.000000 4.147932 4.498879 5.224499 7.436237 2.447702 5.070273 2.419059 6.506589 1.406320 2.839210 0.000000 4.147053 5.223717 4.490121 7.427262 2.447592 5.076769 2.418967 6.496513 2.839111 1.406249 2.465046 0.000000 4.683965 5.404463 5.400450 7.983459 1.390857 5.598744 2.805209 7.078785 2.461659 2.461675 1.429355 1.429358 0.000000 2.468829 3.762249 2.995226 2.773542 6.693635 1.101282 3.161910 2.217185 4.121937 3.556251 5.158702 4.719699 5.421006 0.000000 2.466727 2.973940 3.761426 2.784516 6.732253 1.101416 3.185905 2.219749 3.564118 4.165876 4.738395 5.205838 5.457447 1.823292 0.000000 2.975702 2.891646 3.630562 2.134854 8.751174 2.172875 4.670320 1.106236 5.265665 5.647522 6.637079 6.943622 7.384992 3.110545 2.538134 0.000000 2.970043 3.672667 2.844099 2.129424 8.715598 2.170790 4.647357 1.105687 5.641917 5.218544 6.929181 6.589467 7.352031 2.535477 3.110355 1.776765 0.000000 2.941451 2.654379 4.417341 6.055883 4.629526 3.853626 2.172744 5.045697 1.095463 3.450552 2.186151 3.933591 3.462731 4.388192 3.392212 4.895777 5.608216 0.000000 2.938641 4.409677 2.637381 6.035040 4.629886 3.867326 2.172255 5.021570 3.450241 1.095478 3.933708 2.186622 3.463084 3.407867 4.435792 5.593184 4.833135 4.337976 0.000000 5.007615 5.088606 6.197823 8.136734 2.688405 5.855674 3.416219 7.257971 2.170926 3.935429 1.096318 3.458979 2.190412 6.034299 5.369817 7.289669 7.773409 2.521051 5.029709 0.000000 5.006367 6.194885 5.077157 8.122221 2.688172 5.865658 3.416133 7.241997 3.935335 2.170841 3.458962 1.096324 2.190383 5.360214 6.088369 7.779038 7.231342 5.029591 2.521762 4.366066 0.000000 4.791768 5.477146 4.972692 1.016432 9.810987 3.117583 6.119708 2.143033 6.954652 6.632182 8.125502 7.851782 8.537919 3.142588 3.614167 2.938589 2.361554 6.893279 6.308900 8.888359 8.441404 0.000000 4.777221 4.994853 5.440651 1.016563 9.792690 3.086569 6.102449 2.142975 6.623869 6.928801 7.841372 8.100516 8.519744 3.569659 3.105335 2.377167 2.952562 6.310276 6.860814 8.436106 8.859199 1.725130 0.000000 6.653660 7.473764 7.126012 9.808144 1.015911 7.491521 4.797774 8.984407 4.558202 4.058965 3.373205 2.661101 2.101979 7.133731 7.391191 9.387528 9.184711 5.523756 4.791134 3.701502 2.467761 10.264099 10.391416 0.000000 6.654211 7.132877 7.471783 9.812848 1.015905 7.488370 4.797944 8.989563 4.059253 4.558238 2.661347 3.373156 2.102020 7.345389 7.165314 9.229485 9.359861 4.790861 5.524168 2.468180 3.701289 10.413515 10.249786 1.742862 0.000000 C8H12N2O2S 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 0 188.16279999999995 AuxInfo=1/0/N:11,12,9,10,8,6,13,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4s6;s7;s7;s9;s10;s5s11s12;s6;s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5064524 0.3131019 0.3118166 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5121 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.26D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.532398476343 -968.186052755136 0.346345721207 -968.839161630932 -0.653108875796 -968.763413422041 0.075748208891 -969.046762700441 -0.283349278400 -969.093273548079 -0.046510847638 -969.100319909458 -0.007046361378 -969.100540724445 -0.000220814987 -969.100771672843 -0.000230948398 -969.100781795040 -0.000010122197 -969.100783298062 -0.000001503021 -969.100743344107 0.000039953954 -969.100743227073 0.000000117034 -969.100743488580 -0.000000261507 -969.100743580200 -0.000000091620 -969.100743600093 -0.000000019893 -969.100743603105 -0.000000003012 -969.100743603221 -0.000000000116 -969.100743603237 -0.000000000015 -969.100743603 19 9.652640662746e+02 -4.056534148168e+03 1.233235606391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 4.11D+02 1.25D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.81D+02 4.60D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 4.83D-01 1.34D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 2.09D-04 2.25D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 2.99D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 2.89D-12 3.14D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 1.98D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.443 1.581 122.491 7.511 -7.223 89.384 337.704 6.496 302.380 31.255 -28.656 170.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.600S 2018-02-23T00:06:35.000+01:00 -88.26468 -18.73521 -18.73516 -14.02695 -13.98244 -9.97223 -9.93670 -9.93559 -9.93361 -9.92601 -9.92582 -9.91877 -9.91872 -7.85703 -5.87687 -5.87509 -5.87395 -0.93694 -0.86046 -0.84601 -0.80694 -0.78431 -0.70619 -0.69449 -0.68317 -0.61687 -0.57664 -0.56407 -0.53561 -0.49438 -0.49132 -0.46937 -0.46033 -0.41911 -0.41454 -0.40700 -0.40465 -0.39174 -0.39090 -0.36647 -0.36122 -0.35763 -0.34936 -0.32103 -0.31563 -0.29435 -0.24249 -0.22494 -0.21374 -0.21351 -0.21088 -0.19352 -0.18169 -0.05481 -0.05220 -0.04427 0.00694 0.01639 0.02888 0.04569 0.06527 0.09048 0.09167 0.09383 0.10347 0.11501 0.12442 0.14608 0.14794 0.14839 0.16923 0.17942 0.18034 0.20702 0.20913 0.21801 0.22875 0.25077 0.26534 0.28091 0.28358 0.28979 0.29648 0.31633 0.32865 0.33253 0.33632 0.34645 0.35969 0.36885 0.37472 0.38033 0.38667 0.40093 0.40432 0.41403 0.42509 0.44572 0.45406 0.47960 0.49151 0.49449 0.52335 0.52724 0.56723 0.59004 0.60630 0.61228 0.62363 0.64099 0.65703 0.67789 0.69313 0.71059 0.73407 0.76007 0.78426 0.79634 0.79912 0.81793 0.87235 0.88362 0.89948 0.91216 0.93069 0.94014 0.95421 0.97826 0.98753 0.98858 1.02559 1.02878 1.04358 1.08271 1.11172 1.17794 1.18293 1.19080 1.23016 1.32797 1.36483 1.37782 1.40824 1.45461 1.52255 5.09628 5.17574 5.20342 7.41137 22.26479 22.49283 22.52850 22.56053 22.60929 22.61961 22.68981 22.76205 31.44520 31.47449 41.44672 41.46550 191.65768 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.880174 -0.571773 -0.572851 -0.605673 -0.689871 -0.504052 -0.088402 -0.360236 -0.233663 -0.234725 -0.390275 -0.390035 0.510199 0.260961 0.260004 0.248882 0.250396 0.281282 0.282379 0.228104 0.228064 0.293709 0.292488 0.312475 0.312438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.880174 -0.571773 -0.572851 -0.019477 -0.064958 0.016913 -0.088402 0.139042 0.047619 0.047655 -0.162170 -0.161971 0.510199 0.00000 -1.55990970e+00 -4.80327962e-01 -2.27173026e+00 2.05442853e+02 1.58066463e+00 1.22490579e+02 7.51141178e+00 -7.22327095e+00 8.93835379e+01 -9.7243 0.0008 0.0018 0.0019 1.7650 5.9376 19.1503 45.3356 46.9689 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 18.9403 45.3137 46.9436 85.2149 106.5300 120.7715 133.7480 188.7711 220.3659 235.2854 274.2383 299.9348 312.4232 321.1818 383.5758 398.4044 400.5364 411.7691 413.7075 473.2525 514.3098 584.4177 608.4035 623.3605 715.8753 757.9397 782.3371 808.3992 819.0709 834.6487 880.2613 933.3922 952.3436 964.8489 983.4493 1018.2919 1022.9061 1052.3681 1056.3154 1107.3997 1127.1038 1179.9068 1210.2201 1250.1882 1295.6199 1317.5567 1330.4346 1367.0039 1396.8043 1397.2763 1429.4676 1476.0380 1489.4355 1587.2067 1613.5625 1629.1187 1645.9043 2998.6046 3049.4785 3061.3462 3128.9033 3130.7777 3148.7815 3153.3861 3156.6679 3558.4683 3563.8128 3694.7195 3703.0924 3.3434 5.2832 3.1353 2.1797 1.1357 5.4789 4.6371 4.1399 8.9035 4.1908 4.6854 3.8818 5.0682 1.5032 6.6122 2.1756 1.1997 1.3045 2.7943 9.2382 2.8369 5.6260 7.1017 6.9122 3.0210 1.1590 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