Gaussian 09 GINC-KIMIK2034 CBGUSER 000228459 EM64L-G09RevD.01 6-Jan-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 190.15879999999993 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11206.inp" -scrdir="/scratch/" chk=000228459.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 000228459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 2 3 6 8 7 8 14 8 9 19 20 9 10 11 12 15 13 16 13 17 18 1.4341 1.4517 1.7001 1.7414 1.3956 1.4086 1.0099 1.3442 1.3989 1.0164 1.0158 1.4445 1.4141 1.4169 1.3781 1.0857 1.3769 1.0895 1.429 1.0911 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 8 8 1 1 19 4 4 9 1 1 4 5 5 7 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 8 6 8 8 8 14 14 9 19 20 20 9 10 10 4 5 5 7 11 11 12 15 15 13 16 16 13 17 17 12 18 18 120.852 108.6564 111.1874 106.3841 104.4715 103.9376 106.198 128.0641 125.7362 105.5213 120.2321 119.796 110.771 105.8789 132.5782 121.5429 121.7092 125.4185 112.8721 109.5295 130.6838 119.7867 116.8868 120.837 122.2762 117.8215 119.4843 122.6941 122.0979 119.9339 117.9683 121.8643 120.1283 118.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 8 8 14 14 7 7 14 14 9 9 8 8 4 4 10 10 4 4 9 9 5 5 7 7 7 7 15 15 9 9 16 16 10 10 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 19 20 19 20 19 20 4 5 4 5 4 5 9 10 9 10 1 5 1 5 1 4 7 11 5 11 5 11 12 15 12 15 13 16 13 16 13 17 13 17 12 18 12 18 11 18 11 18 -23.3777 120.3957 -154.9407 -11.1672 95.1006 -121.126 -127.5573 52.6062 4.3605 -175.4761 115.7191 -64.1174 0.0985 -179.8595 -179.4313 0.6107 179.9738 -0.1708 -0.4823 179.3731 -179.9854 0.1655 -0.0966 179.826 -0.0039 -179.9363 179.9598 0.0274 179.9619 -0.0023 0.0094 -179.9548 -179.9632 -0.0466 -0.0472 179.8694 -0.0256 -179.9943 179.938 -0.0308 0.0322 179.9661 -179.8815 0.0524 0.005 -179.9302 179.9743 0.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4267 LenP2D= 14552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.44D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00552 0.01533 0.01539 0.01631 0.01705 0.01768 0.01922 0.01988 0.02060 0.02136 0.02153 0.02230 0.02940 0.04216 0.09543 0.11250 0.12083 0.12905 0.15144 0.15841 0.15999 0.16000 0.16006 0.16056 0.17212 0.18426 0.19802 0.22008 0.22612 0.24054 0.24684 0.24870 0.26614 0.28765 0.34702 0.34829 0.34889 0.34992 0.35617 0.40362 0.40698 0.41039 0.41960 0.43094 0.44150 0.44964 0.45103 0.46123 0.47957 0.48575 0.53658 0.58976 0.97510 RFO step: Lambda=-2.56056728D-07. 1 2 0.00090657 0.00000091 0.00000105 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.05915 3.09147 3.45988 3.52468 2.65310 2.62185 1.93240 2.49980 2.68178 1.95252 1.95374 2.72716 2.66541 2.67095 2.66398 2.06786 2.66105 2.06665 2.69850 2.06985 2.06913 2.13830 1.95199 1.93889 1.83317 1.80559 1.75219 1.84381 2.27256 2.16656 1.80450 1.91835 1.89019 1.98590 1.83271 2.31596 2.13452 2.05268 2.20939 2.02095 1.92279 2.26150 2.09889 2.03229 2.13465 2.11624 2.05214 2.10194 2.12910 2.12731 2.07874 2.07713 2.12121 2.08587 2.07611 -0.46515 1.71407 -2.82155 -0.64233 1.59226 -2.51170 -2.41083 0.75111 -0.08594 3.07600 1.80532 -1.31592 0.00514 -3.13563 3.12258 -0.01818 -3.13066 -0.00722 0.03321 -3.12653 3.12729 0.00573 -0.00201 3.13959 -0.00207 3.13951 3.13880 -0.00280 -3.13993 0.00143 0.00260 -3.13922 -3.14049 -0.00148 0.00111 3.14012 -0.00089 3.14100 3.14093 -0.00037 0.00055 3.14087 -3.13842 0.00190 -0.00068 -3.14100 3.14061 0.00029 -0.00020 0.00016 -0.00002 -0.00015 0.00006 -0.00003 -0.00004 0.00005 0.00000 -0.00009 -0.00010 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00009 -0.00006 -0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00026 0.00016 0.00037 -0.00139 -0.00015 0.00009 -0.00004 0.00020 -0.00031 -0.00016 -0.00019 0.00007 0.00003 0.00005 -0.00010 -0.00003 -0.00012 -0.00001 0.00002 -0.00001 -0.00002 -0.00014 0.00018 0.00011 -0.00010 0.00020 -0.00030 0.00011 -0.00004 -0.00010 0.00014 0.00005 0.00018 0.00034 -0.00002 0.00005 -0.00003 0.00053 -0.00029 -0.00025 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00004 -0.00011 0.00008 0.00002 0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00187 -0.00129 -0.00174 -0.00117 -0.00183 -0.00125 -0.00150 -0.00091 -0.00145 -0.00086 -0.00160 -0.00101 0.00037 0.00002 -0.00085 -0.00119 0.00031 -0.00022 0.00144 0.00091 -0.00062 -0.00004 0.00029 0.00009 -0.00042 -0.00024 -0.00012 0.00006 0.00037 0.00026 -0.00002 -0.00014 0.00017 0.00016 -0.00004 -0.00006 -0.00002 -0.00003 0.00009 0.00008 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00004 0.00005 -0.00008 0.00017 -0.00097 0.00006 0.00013 -0.00010 -0.00003 0.00002 0.00009 -0.00017 -0.00018 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00012 -0.00017 -0.00011 -0.00010 -0.00010 0.00044 -0.00004 -0.00014 0.00018 0.00005 0.00077 0.00058 0.00081 0.00006 -0.00004 -0.00002 0.00012 -0.00015 0.00003 -0.00010 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00070 0.00120 -0.00065 0.00126 -0.00066 0.00124 0.00042 0.00049 0.00042 0.00049 0.00042 0.00050 -0.00011 -0.00009 -0.00022 -0.00020 0.00000 -0.00007 0.00011 0.00004 0.00015 0.00022 -0.00028 0.00000 0.00025 0.00000 0.00023 -0.00002 -0.00016 0.00002 -0.00014 0.00004 -0.00016 -0.00023 0.00014 0.00008 0.00018 0.00009 0.00000 -0.00009 -0.00010 -0.00008 -0.00004 -0.00001 -0.00006 -0.00009 0.00003 0.00000 -0.00034 0.00032 -0.00060 -0.00132 -0.00002 0.00000 -0.00007 0.00022 -0.00022 -0.00033 -0.00037 0.00008 -0.00001 0.00006 -0.00008 -0.00005 -0.00012 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00021 0.00010 0.00014 0.00007 -0.00019 0.00008 0.00019 0.00082 0.00075 0.00115 0.00004 0.00002 -0.00006 0.00065 -0.00044 -0.00022 -0.00009 0.00012 -0.00003 0.00004 -0.00005 0.00001 0.00004 -0.00008 0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00257 -0.00009 -0.00239 0.00009 -0.00249 -0.00001 -0.00108 -0.00041 -0.00103 -0.00036 -0.00118 -0.00051 0.00026 -0.00007 -0.00107 -0.00140 0.00031 -0.00028 0.00155 0.00095 -0.00047 0.00017 0.00001 0.00009 -0.00017 -0.00025 0.00011 0.00003 0.00021 0.00028 -0.00016 -0.00009 0.00001 -0.00008 0.00010 0.00002 0.00016 0.00006 0.00009 -0.00001 -0.00010 -0.00008 -0.00002 0.00001 -0.00003 -0.00006 0.00007 0.00005 3.05881 3.09180 3.45928 3.52335 2.65309 2.62185 1.93234 2.50002 2.68155 1.95219 1.95337 2.72724 2.66541 2.67101 2.66389 2.06781 2.66093 2.06664 2.69848 2.06983 2.06911 2.13828 1.95200 1.93889 1.83296 1.80569 1.75233 1.84388 2.27238 2.16664 1.80469 1.91916 1.89094 1.98705 1.83275 2.31598 2.13446 2.05333 2.20895 2.02073 1.92270 2.26162 2.09886 2.03233 2.13460 2.11625 2.05218 2.10187 2.12914 2.12733 2.07875 2.07710 2.12120 2.08591 2.07608 -0.46772 1.71398 -2.82394 -0.64223 1.58978 -2.51170 -2.41191 0.75070 -0.08697 3.07564 1.80414 -1.31643 0.00539 -3.13570 3.12151 -0.01958 -3.13034 -0.00750 0.03476 -3.12558 3.12681 0.00590 -0.00200 3.13969 -0.00224 3.13927 3.13891 -0.00276 -3.13973 0.00171 0.00244 -3.13931 -3.14048 -0.00155 0.00121 3.14014 -0.00073 3.14106 3.14102 -0.00038 0.00045 3.14079 -3.13843 0.00191 -0.00071 -3.14106 3.14069 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000038 0.006167 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.223401e-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 1 1 1 1 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 2 3 6 8 7 8 14 8 9 19 20 9 10 11 12 15 13 16 13 17 18 1.6188 1.6359 1.8309 1.8652 1.404 1.3874 1.0226 1.3228 1.4191 1.0332 1.0339 1.4432 1.4105 1.4134 1.4097 1.0943 1.4082 1.0936 1.428 1.0953 1.0949 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 7 7 8 8 1 1 19 4 4 9 1 1 4 5 5 7 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 8 6 8 8 8 14 14 9 19 20 20 9 10 10 4 5 5 7 11 11 12 15 15 13 16 16 13 17 17 12 18 18 122.5156 111.8406 111.0904 105.0327 103.4526 100.393 105.6423 130.2082 124.1346 103.3903 109.9131 108.3 113.7835 105.0065 132.6947 122.2988 117.6101 126.5886 115.7919 110.1676 129.5747 120.2578 116.4419 122.3064 121.2517 117.5791 120.4323 121.9884 121.8859 119.1031 119.011 121.5364 119.5115 118.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 2 3 3 8 8 2 2 3 3 6 6 8 8 14 14 7 7 14 14 9 9 8 8 4 4 10 10 4 4 9 9 5 5 7 7 7 7 15 15 9 9 16 16 10 10 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 19 20 19 20 19 20 4 5 4 5 4 5 9 10 9 10 1 5 1 5 1 4 7 11 5 11 5 11 12 15 12 15 13 16 13 16 13 17 13 17 12 18 12 18 11 18 11 -26.6512 98.2092 -161.6629 -36.8025 91.23 -143.9096 -138.1305 43.0356 -4.9242 176.242 103.4371 -75.3968 0.2942 -179.6585 178.9109 -1.0418 -179.3735 -0.4134 1.9028 -179.1371 179.1805 0.3281 -0.115 179.8855 -0.1188 179.8807 179.8401 -0.1604 -179.905 0.0821 0.149 -179.8639 -179.9368 -0.0847 0.0637 179.9159 -0.051 179.9661 179.9618 -0.0211 0.0317 179.9586 -179.818 0.1088 -0.039 -179.9662 179.9439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.15879999999993 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.434063 0.000000 1.451658 2.509781 0.000000 2.755972 3.765364 2.853824 0.000000 2.748212 3.231541 3.815567 2.294100 0.000000 1.700071 2.550799 2.527811 3.772834 3.305911 0.000000 3.914559 4.763472 4.230215 1.395638 2.322616 4.746720 0.000000 1.741433 2.625698 2.530488 1.408606 1.344194 2.710906 2.242494 0.000000 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7.998965 0.000000 2.368494 3.353788 2.762556 4.361588 4.484887 1.033874 5.511657 3.667373 5.546443 6.734250 6.808089 7.775574 7.808970 4.319303 7.035297 7.142919 8.748752 8.800555 1.731488 0.000000 1.9169634 0.3841030 0.3492966 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4238 LenP2D= 14384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -982.110991962056 -981.806834245465 0.304157716591 -982.479084589847 -0.672250344381 -982.545215630428 -0.066131040581 -982.632236995698 -0.087021365270 -982.650473934832 -0.018236939134 -982.653175822485 -0.002701887653 -982.653335026612 -0.000159204127 -982.653423082497 -0.000088055886 -982.653425267294 -0.000002184796 -982.653303564293 0.000121703000 -982.653303490431 0.000000073863 -982.653303747075 -0.000000256644 -982.653303820838 -0.000000073764 -982.653303838452 -0.000000017614 -982.653303839560 -0.000000001108 -982.653303839603 -0.000000000043 -982.653303839608 -0.000000000005 -982.653303839618 -0.000000000010 -982.653303840 19 9.805058768745e+02 -4.101983586409e+03 1.242959891035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23963897e+00 6.77146136e-01 1.03717640e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.063927940 -0.032161959 0.107754785 0.077459562 -0.131425401 -0.129012013 0.031873429 0.180323690 -0.014110088 0.002180801 -0.015435361 0.003339192 0.012920433 0.000849789 -0.000899131 0.015799523 -0.013288220 0.042816896 -0.003238801 -0.003669308 0.000684144 -0.069322841 -0.009815170 0.001373077 0.001408546 0.010937208 -0.001947521 0.021946959 0.011099486 -0.001707117 0.022033707 -0.010631351 0.001937170 -0.018821413 -0.011720647 0.001801333 -0.019534431 0.009064365 -0.001565948 0.005294311 0.008736854 -0.001428720 -0.002146605 0.006134170 -0.001049953 -0.000559818 -0.003092276 0.000456774 -0.002255970 0.002124569 -0.000342056 -0.002602574 -0.002376417 0.000344838 -0.006290093 -0.009485600 -0.006802994 -0.002216785 0.013831579 -0.001642668 0.180323690 0.040996828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.722741651402 -982.722810268721 -0.000068617319 -982.722778698590 0.000031570131 -982.722812811048 -0.000034112459 -982.722814534472 -0.000001723423 -982.722857811203 -0.000043276731 -982.722857401266 0.000000409937 -982.722857940026 -0.000000538760 -982.722857967485 -0.000000027459 -982.722858060708 -0.000000093223 -982.722858067080 -0.000000006371 -982.722858067261 -0.000000000181 -982.722858067286 -0.000000000025 -982.722858067291 -0.000000000005 -982.722858067 14 9.790689716972e+02 -4.043926250238e+03 1.215130749179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -88.332189 -18.786425 -18.782969 -14.086536 -14.047937 -14.029220 -10.015128 -9.974712 -9.957344 -9.934565 -9.928687 -9.926746 -9.923830 -7.922644 -5.941986 -5.941018 -5.940243 -1.003583 -0.970655 -0.901810 -0.845095 -0.836931 -0.793005 -0.716288 -0.698570 -0.660614 -0.597034 -0.575713 -0.570548 -0.521579 -0.498236 -0.484812 -0.478712 -0.460873 -0.424586 -0.421816 -0.413807 -0.412078 -0.408094 -0.345710 -0.337384 -0.328807 -0.302413 -0.290197 -0.273904 -0.264736 -0.260383 -0.254107 -0.249418 -0.234361 -0.228051 -0.104144 -0.090976 -0.047597 -0.039101 -0.036385 -0.017010 0.015688 0.044651 0.057200 0.084636 0.090828 0.107930 0.114457 0.123840 0.135543 0.161177 0.167094 0.174582 0.202060 0.237699 0.239949 0.249781 0.261144 0.277852 0.289148 0.305083 0.314515 0.322585 0.341806 0.349313 0.354276 0.359223 0.378805 0.382581 0.394028 0.395681 0.398494 0.409576 0.423398 0.426612 0.442536 0.451252 0.467694 0.479618 0.485137 0.527546 0.548762 0.567277 0.576716 0.594233 0.599012 0.611197 0.615117 0.625563 0.642146 0.672834 0.682387 0.697614 0.730770 0.743970 0.765704 0.795554 0.822122 0.859011 0.870829 0.885221 0.885654 0.903449 0.910784 0.943805 0.968185 1.002636 1.025521 1.078944 1.113916 1.129882 1.142576 1.176983 1.255332 1.365215 1.410269 1.432722 1.450768 1.490157 5.020539 5.036035 5.059020 7.363930 22.296802 22.440789 22.521384 22.550499 22.610262 22.646990 22.746494 31.358342 31.453129 31.521112 41.401205 41.417694 191.613902 121.098374 29.118619 29.119256 22.044354 22.047518 22.046597 15.952586 15.954149 15.953506 15.955423 15.956547 15.954911 15.956401 18.408261 17.471285 17.476510 17.477188 2.446257 1.940657 2.833850 2.122462 2.103505 1.562195 1.951953 1.678985 2.290212 1.552924 1.851144 1.829314 1.485019 1.463196 1.732679 1.633673 2.110132 1.399988 1.403500 1.903075 1.282150 2.166064 1.441891 1.400964 1.090652 1.463833 1.954920 2.127145 2.100951 2.205968 2.065863 2.116714 1.423748 1.407416 3.293512 2.122514 2.057417 1.743189 2.899459 2.503586 2.776831 1.312571 1.506307 1.366402 1.858204 1.358037 1.207496 1.211880 1.269101 1.958851 1.655453 1.633635 1.529041 1.353011 1.501897 1.289380 1.374467 1.553719 1.399893 2.023499 1.360188 2.127627 1.779825 1.672755 2.053300 2.082209 1.827344 1.564808 1.825643 1.888949 1.994214 2.326276 1.977574 2.090022 2.612692 2.324675 1.735174 2.691305 2.286850 2.552240 2.182027 2.145086 2.187588 2.197957 3.142231 2.159432 2.125520 2.401955 2.316291 2.380843 2.599102 2.542824 2.595674 2.688326 2.608402 2.545265 2.699487 2.904744 2.767807 2.895829 2.946625 2.872648 2.940970 2.911240 2.931191 3.008834 2.947621 2.890206 3.065753 2.803534 2.969207 2.564712 2.772466 4.866710 3.882790 3.100308 3.983700 4.789387 13.818371 13.855526 13.882268 29.775317 57.408479 57.405808 57.408916 57.404670 57.393295 57.396347 57.381052 80.077856 80.072364 80.067900 105.856779 105.854897 495.417387 9.790689716973D+02 PT1674.800S Sat Jan 6 17:02:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N C C C C C C C H H H H H H H 1.166232 -0.511576 -0.593651 -0.394265 0.028109 -0.812653 0.297583 -0.151351 0.030829 -0.356248 -0.328415 -0.199676 -0.219451 0.350108 0.245686 0.258477 0.233893 0.235841 0.356609 0.363920 0.00000 -14.02922 -10.01513 -9.97471 -9.95734 -9.93456 -9.92869 -9.92675 -9.92383 -7.92264 -5.94199 -5.94102 -5.94024 -1.00358 -0.97065 -0.90181 -0.84510 -0.83693 -0.79300 -0.71629 -0.69857 -0.66061 -0.59703 -0.57571 -0.57055 -0.52158 -0.49824 -0.48481 -0.47871 -0.46087 -0.42459 -0.42182 -0.41381 -0.41208 -0.40809 -0.34571 -0.33738 -0.32881 -0.30241 -0.29020 -0.27390 -0.26474 -0.26038 -0.25411 -0.24942 -0.23436 -0.22805 -0.10414 -0.09098 -0.04760 -0.03910 -0.03638 -0.01701 0.01569 0.04465 0.05720 0.08464 0.09083 0.10793 0.11446 0.12384 0.13554 0.16118 0.16709 0.17458 0.20206 0.23770 0.23995 0.24978 0.26114 0.27785 0.28915 0.30508 0.31451 0.32258 0.34181 0.34931 0.35428 0.35922 0.37881 0.38258 0.39403 0.39568 0.39849 0.40958 0.42340 0.42661 0.44254 0.45125 0.46769 0.47962 0.48514 0.52755 0.54876 0.56728 0.57672 0.59423 0.59901 0.61120 0.61512 0.62556 0.64215 0.67283 0.68239 0.69761 0.73077 0.74397 0.76570 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0.20750 0.20978 0.70353 0.72160 0.67742 0.49765 0.27428 0.45380 1.13291 0.85884 0.98500 1.01589 1.16269 1.00210 1.08499 0.45640 0.38242 0.40685 1.13287 0.85892 0.97749 1.01903 1.23924 0.80329 1.21937 0.51765 0.28290 0.50397 1.15914 0.83110 0.83051 0.73615 0.97222 1.00793 1.14044 0.08587 0.18376 0.44152 1.15981 0.83026 0.88944 0.76957 0.91832 1.10893 0.87977 -0.06885 0.19879 0.28134 1.15965 0.83077 0.85853 0.86122 1.12851 0.99344 0.85786 0.48767 0.24153 0.28767 1.17434 0.81398 0.76335 0.28764 0.84240 0.91570 0.83407 -0.10031 -0.04988 0.20458 1.17432 0.81411 0.77123 0.44466 0.83164 0.85171 0.88757 -0.09603 0.20945 0.20974 1.17435 0.81397 0.76297 0.39686 0.86812 0.89464 0.83348 -0.07759 0.07585 0.22754 1.17434 0.81416 0.74780 0.53827 0.89550 0.94183 0.79219 0.03009 0.16996 0.24557 1.17438 0.81408 0.75384 0.55744 0.90677 0.95069 0.75652 0.01921 0.16958 0.22666 1.17443 0.81416 0.75695 0.52885 0.93130 0.91116 0.75432 0.09423 -0.00564 0.24217 1.17441 0.81417 0.75475 0.52757 0.93201 0.90830 0.76430 0.10682 -0.00649 0.24835 0.47405 0.16624 0.51275 0.24303 0.51149 0.23148 0.51479 0.25345 0.51478 0.25135 0.48484 0.17855 0.48373 0.16667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N C C C C C C C H H H H H H H 0.952326 -0.488096 -0.554728 -0.388621 0.032609 -0.706839 0.314121 -0.098389 0.029813 -0.349712 -0.329182 -0.201928 -0.224188 0.359704 0.244222 0.257031 0.231763 0.233878 0.336618 0.349598 0.00000 -1.18275921e+00 6.16559808e-01 1.05719075e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0063 1.5671 2.6871 4.3260 -75.7757 -80.7715 -85.9602 -2.3347 14.3319 -3.1956 5.0601 0.0643 -5.1244 -2.3347 14.3319 -3.1956 -103.7599 -17.7268 -8.1128 -53.4828 -17.9805 58.3049 -3.1075 -9.3273 2.2763 -3.1767 -2997.8345 -541.4378 -259.3126 -69.6632 208.2680 -83.3253 4.0498 -13.5804 9.2922 -653.3000 -569.2993 -141.1700 -16.2719 11.6644 -21.2032 0 -982.7228581 4.866E-9 7.717E-5 3.7620812,0.0477994,-3.8098806,-1.7357777,10.6554276,-2.3758626 C01 [X(C7H7N3O2S1)] -1.1827592 0.6165598 1.0571908 @ -0.000114726 -0.000360867 -0.000067730 -0.000076079 0.000139078 0.000125331 0.000023116 0.000162048 -0.000007115 0.000092567 0.000005562 0.000081786 -0.000012026 0.000004219 -0.000016092 0.000166330 -0.000029786 0.000003872 -0.000046200 0.000018726 -0.000041791 0.000187297 0.000135659 -0.000051119 -0.000034202 -0.000070146 0.000012181 -0.000017334 -0.000015475 0.000019514 -0.000047619 0.000027419 0.000005285 0.000019201 -0.000012352 -0.000002624 0.000027052 0.000000674 -0.000000687 -0.000047476 -0.000027545 -0.000029494 0.000003004 -0.000024016 0.000004776 0.000002061 0.000009045 -0.000003868 0.000007819 -0.000007951 0.000003509 0.000008597 0.000002038 -0.000001876 -0.000050044 0.000085928 -0.000007467 -0.000091336 -0.000042261 -0.000026392 190.15879999999993 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000228459 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.15879999999993 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11983.inp" -scrdir="/scratch/" chk=000228459-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 000228459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000083 0.023389 0.005084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.0036549691 152 352 152 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.15879999999993 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.618831 0.000000 1.635937 2.853767 0.000000 2.793291 4.013825 2.913794 0.000000 2.858348 3.396644 4.029759 2.296076 0.000000 1.830888 2.859730 2.753576 3.720276 3.508670 0.000000 3.993392 5.023000 4.313603 1.403962 2.347088 4.753628 0.000000 1.865178 2.876197 2.752253 1.387424 1.322837 2.839568 2.224068 0.000000 3.989865 4.698981 4.817672 2.258992 1.419136 4.621683 1.443153 2.152518 0.000000 5.329173 6.392240 5.417548 2.578012 3.686121 6.040680 1.410477 3.620375 2.499490 0.000000 5.340073 5.893049 6.230466 3.603520 2.562697 5.846091 2.477104 3.541534 1.413407 2.909164 0.000000 6.367885 7.279994 6.675601 3.768876 4.210581 6.988043 2.397404 4.541340 2.809657 1.409715 2.474988 0.000000 6.374540 7.072387 7.017137 4.163614 3.781900 6.908310 2.792544 4.513146 2.413210 2.480550 1.408168 1.427982 0.000000 2.938724 4.283685 2.468400 1.022583 3.253682 3.899580 2.206904 2.136085 3.266881 3.031390 4.575576 4.376146 4.993746 0.000000 5.731402 6.904531 5.503354 2.949260 4.545788 6.470171 2.199232 4.215624 3.500427 1.094262 4.003387 2.187533 3.475071 3.035910 0.000000 5.732489 6.058779 6.831892 4.439364 2.875422 6.132929 3.471956 4.081554 2.181658 4.002769 1.093626 3.475120 2.193305 5.448376 5.097002 0.000000 7.389548 8.334395 7.579358 4.709661 5.305380 7.999072 3.396441 5.589270 3.904587 2.165422 3.453140 1.095318 2.180815 5.191733 2.510253 4.365024 0.000000 7.399556 8.016732 8.099319 5.257217 4.708888 7.877503 3.887048 5.549264 3.411000 3.456708 2.168145 2.179858 1.094937 6.086119 4.359877 2.527004 2.489222 0.000000 2.389214 2.889433 3.626409 4.374514 3.596227 1.033230 5.246348 3.276076 4.831652 6.578842 5.919835 7.379916 7.102667 4.719328 7.133435 6.020964 8.425042 7.998965 0.000000 2.368494 3.353788 2.762556 4.361587 4.484887 1.033874 5.511657 3.667373 5.546443 6.734250 6.808088 7.775574 7.808970 4.319303 7.035298 7.142919 8.748752 8.800555 1.731489 0.000000 C7H7N3O2S 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 0 190.15879999999993 AuxInfo=1/0/N:12,13,10,11,7,9,8,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:20SO1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s4;s1s4s5;s5s7;s7;s9;s10;s11s12;s4;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.9169631 0.3841030 0.3492966 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= 4656 NPrTT= 23729 LenC2= 4238 LenP2D= 14384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -982.131226863084 -981.359146819173 0.772080043911 -982.078805015444 -0.719658196271 -981.815200291617 0.263604723828 -982.595694830530 -0.780494538913 -982.608382503603 -0.012687673073 -982.713865004357 -0.105482500754 -982.720393819614 -0.006528815258 -982.722309803632 -0.001915984018 -982.722783588959 -0.000473785327 -982.722805473613 -0.000021884654 -982.722808459214 -0.000002985601 -982.722851414591 -0.000042955377 -982.722851290004 0.000000124587 -982.722851461567 -0.000000171563 -982.722851620129 -0.000000158562 -982.722851683455 -0.000000063327 -982.722851686682 -0.000000003226 -982.722851686753 -0.000000000072 -982.722851686805 -0.000000000052 -982.722851686815 -0.000000000010 -982.722851687 21 9.790689599957e+02 -4.043926194304e+03 1.215130727653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 4.10D+02 1.35D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 2.14D+02 2.55D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.17D+00 1.67D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 7.65D-04 3.76D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 2.57D-07 8.40D-05. 10 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.85D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 3.25D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.778 -0.471 122.503 0.026 1.093 72.251 338.912 -0.287 322.992 -16.809 16.461 150.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.300S Sat Jan 6 17:05:46 2018 -88.33219 -18.78642 -18.78297 -14.08653 -14.04794 -14.02922 -10.01513 -9.97471 -9.95734 -9.93457 -9.92868 -9.92675 -9.92383 -7.92265 -5.94199 -5.94102 -5.94025 -1.00358 -0.97065 -0.90181 -0.84510 -0.83693 -0.79301 -0.71629 -0.69857 -0.66061 -0.59703 -0.57571 -0.57055 -0.52158 -0.49824 -0.48481 -0.47871 -0.46087 -0.42459 -0.42182 -0.41381 -0.41208 -0.40809 -0.34571 -0.33738 -0.32880 -0.30241 -0.29020 -0.27390 -0.26474 -0.26038 -0.25410 -0.24942 -0.23436 -0.22805 -0.10415 -0.09098 -0.04760 -0.03910 -0.03638 -0.01701 0.01569 0.04465 0.05720 0.08464 0.09082 0.10793 0.11445 0.12384 0.13554 0.16117 0.16710 0.17458 0.20206 0.23768 0.23995 0.24984 0.26115 0.27785 0.28916 0.30506 0.31447 0.32258 0.34182 0.34930 0.35426 0.35923 0.37878 0.38257 0.39402 0.39569 0.39849 0.40959 0.42340 0.42662 0.44255 0.45124 0.46767 0.47962 0.48513 0.52755 0.54878 0.56726 0.57671 0.59425 0.59900 0.61120 0.61514 0.62557 0.64217 0.67282 0.68239 0.69761 0.73077 0.74399 0.76570 0.79553 0.82213 0.85902 0.87083 0.88522 0.88566 0.90345 0.91079 0.94381 0.96822 1.00265 1.02551 1.07895 1.11391 1.12989 1.14259 1.17697 1.25533 1.36522 1.41026 1.43274 1.45075 1.49015 5.02054 5.03604 5.05900 7.36393 22.29680 22.44079 22.52139 22.55050 22.61027 22.64699 22.74650 31.35834 31.45313 31.52112 41.40121 41.41770 191.61390 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 S O O N N N C C C C C C C H H H H H H H 0.952441 -0.488108 -0.554713 -0.388539 0.032602 -0.706854 0.314069 -0.098528 0.029723 -0.349667 -0.329170 -0.201905 -0.224187 0.359707 0.244216 0.257039 0.231762 0.233891 0.336614 0.349607 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 N C C C C C C C 0.952441 -0.488108 -0.554713 -0.028832 0.032602 -0.020633 0.314069 -0.098528 0.029723 -0.105451 -0.072131 0.029857 0.009703 0.00000 -1.13101572e+00 5.52951010e-01 1.14537006e+00 1.91777949e+02 -4.70984282e-01 1.22502906e+02 2.63624046e-02 1.09329032e+00 7.22511501e+01 -6.2880 -3.8171 0.0010 0.0013 0.0024 5.1817 45.0627 69.5661 100.3629 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 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