Gaussian 09 GINC-KIMIK2024 CBGUSER 000235129 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.07059999999996 0 1 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17322.inp" -scrdir="/scratch/" chk=000235129.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 000235129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 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 (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 2 3 4 5 6 6 6 7 9 9 9 10 10 12 12 12 13 13 13 11 12 11 7 7 8 8 9 11 10 10 14 15 16 17 13 18 19 20 21 22 1.3553 1.4863 1.2117 1.2151 1.2161 1.1846 1.3659 1.497 1.4435 1.5106 1.5327 1.1182 1.1166 1.1234 1.1146 1.5095 1.1034 1.1035 1.0978 1.1004 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 3 3 4 5 6 6 6 10 10 14 7 7 7 9 9 16 1 1 2 1 1 1 13 13 18 12 12 12 20 20 21 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 11 11 4 10 10 6 10 14 15 14 15 15 9 16 17 16 17 17 2 6 6 13 18 19 18 19 19 20 21 22 21 22 22 115.4358 124.2691 119.5115 116.2172 125.9799 116.251 117.7691 118.0682 110.2812 109.001 109.6493 110.9775 110.3784 106.4692 111.4563 108.6195 108.9462 110.3128 111.9232 105.3545 125.6773 111.0462 123.2765 102.5722 107.7497 107.2293 114.0544 114.0467 110.4706 111.2132 111.6437 111.6958 107.8227 107.8632 106.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 9 11 8 8 8 11 11 11 8 8 9 9 3 3 3 4 4 4 6 6 6 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 6 13 18 19 5 5 10 14 15 10 14 15 1 2 1 2 9 16 17 9 16 17 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 -0.7679 179.1487 -176.9346 -56.2789 62.65 -0.0433 -179.4925 -108.7089 13.3579 129.5464 70.7568 -167.1764 -50.9878 -13.0961 166.8229 167.4113 -12.6697 -174.5368 63.7266 -50.5458 5.4958 -116.2408 129.4868 175.2324 -64.0177 52.9404 54.3398 175.0898 -67.9521 -63.4559 57.294 174.2521 -179.1984 -58.7182 60.2341 64.5956 -174.9242 -55.9719 -63.6149 56.8652 175.8175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 24171 LenC2= 4187 LenP2D= 14229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.82D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00277 0.00370 0.00448 0.00630 0.00881 0.01035 0.02101 0.02180 0.04098 0.04534 0.04933 0.05281 0.05376 0.05551 0.05744 0.05883 0.06167 0.06601 0.09107 0.09232 0.11290 0.12702 0.12851 0.13432 0.15858 0.15986 0.16109 0.20005 0.21935 0.22123 0.23044 0.24464 0.24814 0.25133 0.25194 0.25515 0.26401 0.27872 0.29603 0.31184 0.31500 0.31748 0.31960 0.32114 0.33151 0.33292 0.33320 0.33647 0.33848 0.34027 0.34185 0.36744 0.41082 0.50450 0.55277 0.73039 0.95095 0.97407 0.99178 RFO step: Lambda=-1.62714637D-07. 1 2 3 0.00210908 0.00000277 0.00000000 0.00000233 0.00000011 0.00000011 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 A35 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 2.59031 2.84654 2.37326 2.42584 2.43119 2.39576 2.72307 2.79702 2.69540 2.88692 2.90906 2.08375 2.07811 2.08466 2.08311 2.87742 2.08727 2.08689 2.08824 2.08398 2.08398 2.00929 2.13815 2.06437 2.08066 2.18747 2.03138 2.06429 1.97148 1.92140 1.86870 1.90251 1.93188 1.92806 1.91014 1.94427 1.84966 1.84788 1.94430 1.96605 1.90563 2.20344 1.96380 2.11595 1.85433 1.88339 1.88349 1.97088 1.97172 1.89581 1.90998 1.93738 1.93799 1.89203 1.89226 1.89304 -0.01832 3.12384 3.12829 -1.03664 1.00897 0.02329 -3.11306 -1.76043 0.34067 2.40534 1.37587 -2.80622 -0.74155 -0.11232 3.02980 3.03434 -0.10672 -3.03548 1.13025 -0.89259 0.11581 -2.00165 2.25871 3.09245 -1.12940 1.01890 1.02989 3.09123 -1.04366 -1.08865 0.97269 3.12099 -3.14091 -1.05331 1.05401 1.08105 -3.11453 -1.00722 -1.07909 1.00851 3.11583 0.00002 0.00002 0.00003 0.00010 0.00010 -0.00009 0.00020 -0.00001 -0.00007 0.00004 0.00004 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00003 -0.00003 -0.00002 -0.00003 -0.00027 0.00030 -0.00002 0.00003 0.00001 -0.00009 0.00004 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00012 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00004 0.00005 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00002 0.00005 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00003 -0.00007 0.00007 -0.00004 0.00006 -0.00005 -0.00006 0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00013 -0.00020 -0.00093 -0.00100 -0.00106 -0.00046 -0.00028 -0.00038 -0.00038 -0.00040 -0.00056 -0.00057 -0.00058 -0.00039 -0.00046 -0.00021 -0.00028 -0.00060 -0.00068 -0.00067 -0.00074 -0.00082 -0.00080 0.00004 0.00009 0.00008 0.00000 0.00005 0.00004 0.00006 0.00012 0.00010 -0.00034 -0.00032 -0.00031 -0.00025 -0.00024 -0.00022 -0.00021 -0.00019 -0.00017 0.00009 0.00004 0.00006 0.00014 0.00014 -0.00018 0.00077 -0.00011 -0.00024 0.00012 0.00011 -0.00003 0.00009 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00004 0.00006 -0.00001 -0.00012 0.00013 0.00001 -0.00005 0.00003 -0.00006 0.00003 -0.00015 0.00010 0.00011 0.00006 -0.00017 -0.00009 -0.00004 -0.00009 0.00016 0.00003 0.00001 -0.00016 0.00002 0.00014 0.00005 0.00002 0.00009 -0.00012 -0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00000 0.00004 -0.00022 -0.00020 -0.00083 -0.00093 -0.00088 0.00146 0.00109 -0.00104 -0.00097 -0.00120 -0.00066 -0.00059 -0.00082 0.00005 0.00007 -0.00031 -0.00029 -0.00133 -0.00145 -0.00141 -0.00124 -0.00136 -0.00132 -0.00032 -0.00033 -0.00017 -0.00023 -0.00023 -0.00007 -0.00013 -0.00014 0.00002 -0.00044 -0.00043 -0.00040 -0.00044 -0.00043 -0.00040 -0.00032 -0.00031 -0.00028 0.00018 0.00001 0.00003 0.00011 0.00011 -0.00045 0.00107 -0.00013 -0.00022 0.00013 0.00002 0.00001 0.00007 -0.00003 0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 -0.00013 0.00019 -0.00001 -0.00006 0.00007 -0.00010 0.00008 -0.00011 0.00010 0.00007 0.00006 -0.00020 -0.00004 -0.00004 -0.00011 0.00021 -0.00004 0.00001 -0.00010 -0.00001 0.00011 0.00008 -0.00005 0.00015 -0.00016 0.00003 -0.00005 -0.00008 0.00005 -0.00006 0.00003 0.00002 0.00004 -0.00035 -0.00040 -0.00177 -0.00193 -0.00194 0.00100 0.00081 -0.00141 -0.00136 -0.00160 -0.00122 -0.00116 -0.00141 -0.00034 -0.00039 -0.00053 -0.00057 -0.00193 -0.00213 -0.00207 -0.00198 -0.00218 -0.00212 -0.00029 -0.00023 -0.00009 -0.00024 -0.00018 -0.00004 -0.00007 -0.00001 0.00013 -0.00078 -0.00076 -0.00071 -0.00069 -0.00067 -0.00062 -0.00052 -0.00050 -0.00045 2.59049 2.84655 2.37329 2.42595 2.43130 2.39531 2.72414 2.79689 2.69518 2.88704 2.90908 2.08376 2.07817 2.08463 2.08315 2.87743 2.08732 2.08688 2.08825 2.08395 2.08395 2.00923 2.13809 2.06423 2.08085 2.18746 2.03132 2.06436 1.97138 1.92148 1.86859 1.90262 1.93195 1.92812 1.90994 1.94422 1.84962 1.84777 1.94451 1.96601 1.90564 2.20334 1.96379 2.11606 1.85441 1.88335 1.88364 1.97072 1.97176 1.89576 1.90990 1.93744 1.93793 1.89206 1.89228 1.89309 -0.01866 3.12344 3.12652 -1.03857 1.00704 0.02429 -3.11225 -1.76185 0.33931 2.40374 1.37465 -2.80738 -0.74296 -0.11266 3.02941 3.03381 -0.10730 -3.03741 1.12811 -0.89466 0.11383 -2.00383 2.25658 3.09216 -1.12963 1.01881 1.02965 3.09105 -1.04370 -1.08872 0.97268 3.12111 3.14150 -1.05406 1.05330 1.08036 -3.11520 -1.00784 -1.07961 1.00801 3.11538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000031 0.006880 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.308239e-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 2 3 4 5 6 6 6 7 9 9 9 10 10 12 12 12 13 13 13 11 12 11 7 7 8 8 9 11 10 10 14 15 16 17 13 18 19 20 21 22 1.3707 1.5063 1.2559 1.2837 1.2865 1.2678 1.441 1.4801 1.4263 1.5277 1.5394 1.1027 1.0997 1.1032 1.1023 1.5227 1.1045 1.1043 1.105 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 11 8 8 9 3 3 4 5 6 6 6 10 10 14 7 7 7 9 9 16 1 1 2 1 1 1 13 13 18 12 12 12 20 20 21 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 11 11 4 10 10 6 10 14 15 14 15 15 9 16 17 16 17 17 2 6 6 13 18 19 18 19 19 20 21 22 21 22 22 115.1241 122.5068 118.2795 119.213 125.3328 116.3893 118.2753 112.9573 110.0882 107.0686 109.0061 110.6887 110.4695 109.4429 111.3983 105.9776 105.8759 111.4001 112.6464 109.1843 126.2478 112.5173 121.2349 106.2452 107.9104 107.9161 112.9228 112.9714 108.6218 109.4336 111.0039 111.0387 108.4054 108.4188 108.4634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 9 11 8 8 8 11 11 11 8 8 9 9 3 3 3 4 4 4 6 6 6 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 6 13 18 19 5 5 10 14 15 10 14 15 1 2 1 2 9 16 17 9 16 17 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 -1.0494 178.9827 179.2378 -59.3949 57.81 1.3343 -178.3652 -100.8655 19.5187 137.8156 78.8313 -160.7845 -42.4876 -6.4354 173.5948 173.8549 -6.1148 -173.9202 64.7584 -51.1414 6.6356 -114.6858 129.4144 177.1844 -64.7098 58.3786 59.0084 177.1142 -59.7975 -62.3748 55.7311 178.8194 180.0393 -60.35 60.3903 61.9397 -178.4496 -57.7092 -61.8272 57.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.07059999999996 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284816 0.000000 6.635307 4.976307 0.000000 6.231380 4.757824 2.166002 0.000000 3.799439 4.513842 5.673690 4.900098 0.000000 2.307676 2.339029 4.793632 4.148682 2.188976 0.000000 5.808843 4.251466 1.215063 1.216115 4.751785 3.829422 0.000000 2.619083 3.538168 5.694813 5.052608 1.184614 1.365889 4.772942 0.000000 3.665368 2.801053 3.622495 2.663658 2.772838 1.496979 2.514934 2.531654 0.000000 4.368273 3.003985 2.319884 2.339349 3.724551 2.486126 1.510574 3.493917 1.532721 0.000000 1.355260 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13237 0.85925 0.95510 0.88043 0.98988 1.18412 1.25968 0.14741 0.36277 0.45155 1.13245 0.85922 0.97243 0.83969 1.28355 1.08051 1.04944 0.40848 0.21900 0.38143 1.13262 0.85892 0.98452 0.90631 1.22054 1.01753 1.10805 0.33911 0.31250 0.28900 1.13261 0.85892 0.98363 0.90791 1.32109 1.06643 0.96149 0.40155 0.34595 0.19423 1.13256 0.85897 0.98600 0.89170 1.21445 1.12896 1.02083 0.31474 0.27961 0.34785 1.15940 0.83071 0.84629 0.70997 0.96786 0.93816 1.12699 0.18088 0.03944 0.39735 1.15955 0.83065 0.91333 0.50714 1.02828 0.97688 0.96816 0.17201 0.23956 0.06040 1.16028 0.82968 0.95678 0.81279 1.12533 0.83767 0.80176 0.15328 0.03447 0.19848 1.17428 0.81429 0.72836 0.65692 0.77297 0.95998 0.90984 0.07985 0.19527 0.12619 1.17432 0.81418 0.74258 0.62525 0.75273 0.96196 0.92383 0.05118 0.19916 0.13640 1.17442 0.81431 0.80507 0.09878 0.84027 0.87497 0.79281 0.03952 0.07350 0.14283 1.17445 0.81417 0.75498 0.60561 0.78105 0.81671 0.98099 0.03584 0.07723 0.19962 1.17418 0.81435 0.72700 0.67880 0.88177 0.91239 0.94160 0.13654 0.18069 0.22655 0.49642 0.22500 0.50121 0.22555 0.49371 0.19515 0.50161 0.22856 0.51307 0.25069 0.51334 0.25084 0.50947 0.27366 0.50865 0.25177 0.50867 0.25124 4.9034 1.3774 -0.2572 5.0997 -80.4575 -86.0476 -73.7737 9.4874 0.2136 -0.1951 -0.3645 -5.9547 6.3192 9.4874 0.2136 -0.1951 127.8087 21.6064 10.3802 -6.9956 -4.0075 0.2328 3.8108 -3.8331 7.5370 -8.0209 -3430.4566 -799.0943 -189.4512 208.0729 7.1103 39.0042 11.3851 30.3329 24.5886 -668.8164 -618.5712 -143.4260 28.0537 1.0109 24.9212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.07059999999996 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343473 0.000000 6.762854 5.258185 0.000000 6.325545 4.821050 2.283257 0.000000 3.901280 4.594373 5.512816 4.846539 0.000000 2.326124 2.338681 4.857578 4.190709 2.260273 0.000000 5.875787 4.402993 1.283698 1.286529 4.589991 3.833013 0.000000 2.637827 3.618146 5.720103 5.128665 1.267784 1.440988 4.770168 0.000000 3.697779 2.811242 3.705347 2.719438 2.732237 1.480120 2.533709 2.561166 0.000000 4.421805 3.208247 2.392698 2.418897 3.551556 2.475019 1.527690 3.460607 1.539410 0.000000 1.370734 1.255874 5.523568 5.019910 3.562390 1.426343 4.593883 2.461388 2.507178 3.203090 0.000000 1.506326 2.775230 7.722358 7.399112 5.405703 3.704761 6.918051 4.140893 4.934027 5.504693 2.429249 0.000000 2.422977 4.258751 9.025920 8.709825 6.000253 4.740918 8.223141 4.760702 6.116284 6.756356 3.691484 1.522668 0.000000 4.387311 3.854459 3.965253 2.698746 2.281414 2.089196 2.785353 2.611532 1.102675 2.187480 3.374743 5.743864 6.787564 0.000000 3.943658 2.610025 4.035470 2.655186 3.646102 2.111925 2.807622 3.355027 1.099688 2.182457 2.673012 4.985625 6.271122 1.797908 0.000000 4.237898 2.661610 2.678830 3.060981 4.333754 2.787710 2.116263 3.956782 2.196818 1.103155 3.000118 5.066550 6.415506 3.109866 2.517395 0.000000 4.622904 3.870144 2.583733 3.143343 3.264289 2.756135 2.114314 3.330932 2.211722 1.102333 3.615434 5.780618 6.884890 2.565506 3.115654 1.797580 0.000000 2.124229 2.730884 7.416934 7.395529 5.810082 4.003834 6.765927 4.578446 5.107749 5.369273 2.685482 1.104538 2.201964 6.024018 5.200330 4.756411 5.603524 0.000000 2.124152 2.697244 7.924337 7.377781 5.879408 4.007039 7.046780 4.651100 5.056507 5.751744 2.673994 1.104332 2.202402 5.889757 4.866151 5.282371 6.214189 1.794032 0.000000 3.396407 4.903717 9.812321 9.552185 7.089154 5.719593 9.052035 5.840953 7.037447 7.610473 4.552866 2.158544 1.105048 7.771864 7.107506 7.158640 7.781376 2.551159 2.551037 0.000000 2.674091 4.667822 9.436487 8.881282 5.889866 4.845582 8.527076 4.708865 6.233047 7.089383 3.966420 2.176791 1.102794 6.774803 6.350986 6.884986 7.249011 3.114895 2.548546 1.790763 0.000000 2.674949 4.687527 9.016064 8.896434 5.821831 4.843660 8.297503 4.638294 6.275173 6.784037 3.974692 2.177228 1.102793 6.892246 6.610346 6.491585 6.734793 2.548006 3.115445 1.790912 1.789586 0.000000 1.4829653 0.3466139 0.3017887 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 24171 LenC2= 4168 LenP2D= 14114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.42D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -734.834787904539 -734.944790240244 -0.110002335706 -735.030948085369 -0.086157845125 -734.093831501990 0.937116583379 -735.178483355489 -1.084651853499 -735.230705856026 -0.052222500536 -735.251931366871 -0.021225510845 -735.255977423105 -0.004046056234 -735.258926321832 -0.002948898727 -735.259075785750 -0.000149463918 -735.258993674288 0.000082111462 -735.258989680024 0.000003994263 -735.258994122416 -0.000004442392 -735.258994248571 -0.000000126155 -735.258994255795 -0.000000007224 -735.258994268315 -0.000000012519 -735.258994270477 -0.000000002163 -735.258994270694 -0.000000000217 -735.258994270698 -0.000000000004 -735.258994271 19 7.332879707890e+02 -3.366634239725e+03 1.076849588281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92913839e+00 5.41914171e-01 -1.01183352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000978995 -0.010354298 0.000464528 -0.022108049 0.057199222 0.004580939 -0.054191764 0.042227826 -0.070038086 -0.028765277 -0.026420583 0.091332228 -0.090325524 -0.089693346 0.010532030 -0.026676933 0.044858847 0.015236350 0.068849782 -0.012497876 -0.021695952 0.110534355 0.054119943 -0.021394899 -0.004492096 -0.003676860 0.012218470 0.024745598 0.004623298 -0.013760332 0.011226143 -0.060308156 -0.003733360 -0.000259740 -0.003252166 -0.000166349 0.011826569 -0.002008777 -0.001571544 0.007593998 0.005150865 -0.004616985 0.001713998 -0.004000588 -0.008295882 -0.009327437 -0.007981275 0.004696041 -0.005918837 0.001197635 0.006670435 0.002246864 0.002718327 0.000846035 0.002152066 0.002973845 -0.001415210 0.003298345 0.003695643 -0.000325777 -0.001088160 0.000626189 0.003262053 -0.002012894 0.000802283 -0.002824733 0.110534355 0.032354551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.290453166666 -735.290486222896 -0.000033056229 -735.290484464412 0.000001758484 -735.290486635380 -0.000002170968 -735.290486752027 -0.000000116647 -735.290486824783 -0.000000072756 -735.290486827902 -0.000000003119 -735.290486831265 -0.000000003362 -735.290486831392 -0.000000000127 -735.290486831395 -0.000000000003 -735.290486831394 0.000000000001 -735.290486831 11 7.323060883708e+02 -3.336765514574e+03 1.062696967981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838751 -18.832346 -18.820894 -18.819073 -18.794417 -14.225283 -14.157129 -14.108868 -10.090579 -9.984640 -9.982878 -9.979147 -9.912495 -1.128861 -1.094882 -1.052322 -0.975760 -0.971999 -0.909549 -0.782052 -0.730249 -0.698252 -0.660059 -0.593858 -0.569413 -0.534481 -0.517161 -0.501248 -0.496595 -0.480417 -0.468660 -0.458173 -0.442919 -0.434175 -0.423175 -0.404678 -0.394222 -0.386133 -0.374614 -0.368875 -0.358375 -0.341812 -0.334814 -0.288667 -0.286679 -0.286134 -0.272457 -0.265681 -0.256760 -0.229148 -0.148441 -0.140910 -0.049506 0.007699 0.028682 0.051250 0.065720 0.067845 0.081275 0.095496 0.106118 0.118069 0.126049 0.135830 0.144610 0.148119 0.155914 0.167885 0.170532 0.176510 0.192465 0.216823 0.220617 0.229142 0.237071 0.249242 0.254419 0.257566 0.267521 0.284946 0.289020 0.316419 0.330963 0.344865 0.356855 0.378681 0.405828 0.414672 0.418891 0.440058 0.449275 0.495362 0.499493 0.515341 0.535555 0.554076 0.584427 0.593279 0.608287 0.620150 0.633189 0.646672 0.694663 0.703331 0.724508 0.740398 0.761553 0.797536 0.804246 0.819225 0.837402 0.848486 0.863744 0.876700 0.892312 0.929722 0.948680 0.966646 1.017152 1.047024 1.059919 1.062943 1.071395 1.079020 1.132998 1.183958 1.249369 1.251601 1.343042 1.444031 1.546447 1.617289 1.623806 1.677730 1.708238 22.315981 22.450602 22.476443 22.567168 22.599069 31.225719 31.269648 31.427453 41.428453 41.433984 41.478270 41.504843 41.509523 29.115373 29.116358 29.116752 29.116884 29.117223 22.048435 22.049110 22.044152 15.958381 15.956117 15.959716 15.957246 15.956397 2.517097 2.503068 2.474367 2.829573 2.767252 2.250093 1.724015 1.607264 2.120740 2.002856 1.772967 2.102968 1.666699 1.637797 1.744004 2.086178 1.917652 1.695799 2.210845 1.620476 2.124492 1.729931 1.652266 1.478320 1.643456 1.895827 1.339810 1.396715 1.236723 1.948125 2.264746 2.413974 2.230801 2.480664 2.386836 2.565975 2.600529 2.557119 2.789219 2.495248 2.446223 2.567635 2.869943 1.602698 1.865208 1.577287 1.419489 1.859186 1.809490 1.886528 1.786884 1.180911 1.267604 2.168570 1.715574 1.124402 1.775375 2.097894 1.526035 1.670889 2.122428 1.588203 1.564678 1.443989 1.785975 1.908817 2.024233 2.505424 2.067710 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13241 0.85925 0.95548 0.89007 0.98092 1.17860 1.25701 0.16283 0.37283 0.44998 1.13254 0.85915 0.97594 0.86003 1.27789 1.05056 1.04728 0.42648 0.23603 0.39009 1.13278 0.85881 0.99416 0.92975 1.19478 1.01011 1.07653 0.35312 0.33932 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13 14 15 16 17 18 19 20 21 22 O O O O O N N N C C C C C H H H H H H H H H -0.239374 -0.255990 -0.185293 -0.191253 -0.207367 -0.203715 0.141584 0.121051 -0.397395 -0.348583 0.351968 -0.233148 -0.663725 0.280272 0.285394 0.301878 0.276588 0.236406 0.238533 0.216999 0.237526 0.237643 0.00000 2.06502628e+00 4.41853548e-01 -1.83353806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2488 1.1231 -0.4660 5.3878 -80.0625 -85.9829 -74.6097 9.0338 -0.0635 -1.6709 0.1558 -5.7645 5.6086 9.0338 -0.0635 -1.6709 147.1347 19.7525 8.6925 -5.4207 -2.6181 0.7837 5.9087 -4.3887 4.8138 -7.2403 -3554.5798 -776.9292 -214.4174 211.7978 -11.5919 19.0285 -8.5900 16.1083 11.8114 -683.8944 -647.9699 -146.1998 17.3721 -2.3582 21.3320 0 -735.2904868 2.791E-9 5.156E-5 0.1158692,-4.2857542,4.1698851,6.7163809,-0.0472047,-1.2422411 C01 [X(C5H9N3O5)] 2.0650263 0.4418535 -0.1833538 @ 0.000004462 0.000008459 0.000010176 0.000024451 0.000034994 0.000004075 -0.000046582 0.000043005 -0.000077349 -0.000022529 -0.000014885 0.000098392 0.000068276 0.000056939 -0.000020235 -0.000041569 0.000223002 0.000038882 0.000030957 -0.000024834 -0.000003059 -0.000001139 -0.000244202 -0.000022282 0.000003407 -0.000016696 -0.000011879 0.000057822 0.000018827 -0.000029856 -0.000096272 -0.000104673 -0.000010616 0.000009345 -0.000010179 -0.000004698 -0.000009297 -0.000014255 0.000000837 0.000022094 0.000012152 0.000010536 -0.000005686 0.000005371 0.000044185 -0.000010417 0.000011106 -0.000009744 -0.000009549 -0.000003914 -0.000013127 0.000011751 0.000004252 -0.000004536 0.000008189 -0.000004632 -0.000002295 0.000007144 0.000001935 -0.000001658 -0.000001394 0.000010907 -0.000009481 -0.000003461 0.000007322 0.000013731 182.07059999999996 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235129 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H9N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.07059999999996 0 1 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15683.inp" -scrdir="/scratch/" chk=000235129-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000255 0.000055 0.029242 0.007992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.820945e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.4719588790 148 348 148 50 50 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 22 22 22 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 0 182.07059999999996 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343473 0.000000 6.762854 5.258186 0.000000 6.325545 4.821050 2.283257 0.000000 3.901280 4.594373 5.512816 4.846539 0.000000 2.326124 2.338681 4.857579 4.190709 2.260273 0.000000 5.875787 4.402993 1.283698 1.286530 4.589991 3.833014 0.000000 2.637827 3.618146 5.720103 5.128665 1.267783 1.440987 4.770168 0.000000 3.697779 2.811242 3.705347 2.719438 2.732237 1.480120 2.533708 2.561166 0.000000 4.421805 3.208247 2.392699 2.418897 3.551556 2.475019 1.527690 3.460607 1.539409 0.000000 1.370734 1.255874 5.523568 5.019910 3.562389 1.426342 4.593883 2.461388 2.507178 3.203090 0.000000 1.506326 2.775230 7.722358 7.399112 5.405703 3.704761 6.918051 4.140893 4.934027 5.504693 2.429249 0.000000 2.422978 4.258751 9.025921 8.709825 6.000253 4.740918 8.223141 4.760702 6.116285 6.756356 3.691485 1.522668 0.000000 4.387311 3.854460 3.965253 2.698746 2.281414 2.089196 2.785353 2.611532 1.102676 2.187480 3.374743 5.743864 6.787564 0.000000 3.943659 2.610026 4.035470 2.655186 3.646102 2.111926 2.807622 3.355028 1.099688 2.182457 2.673012 4.985625 6.271123 1.797908 0.000000 4.237899 2.661610 2.678830 3.060982 4.333754 2.787711 2.116263 3.956783 2.196818 1.103155 3.000119 5.066551 6.415507 3.109867 2.517396 0.000000 4.622903 3.870143 2.583733 3.143343 3.264289 2.756135 2.114313 3.330931 2.211721 1.102334 3.615433 5.780617 6.884890 2.565507 3.115655 1.797580 0.000000 2.124230 2.730884 7.416934 7.395529 5.810082 4.003834 6.765927 4.578446 5.107749 5.369273 2.685483 1.104537 2.201964 6.024018 5.200330 4.756411 5.603524 0.000000 2.124152 2.697244 7.924337 7.377781 5.879408 4.007039 7.046780 4.651101 5.056507 5.751745 2.673995 1.104332 2.202402 5.889758 4.866152 5.282372 6.214190 1.794031 0.000000 3.396407 4.903717 9.812321 9.552185 7.089154 5.719593 9.052034 5.840953 7.037447 7.610473 4.552866 2.158544 1.105048 7.771864 7.107506 7.158640 7.781375 2.551158 2.551036 0.000000 2.674091 4.667823 9.436488 8.881282 5.889866 4.845582 8.527077 4.708865 6.233048 7.089383 3.966421 2.176791 1.102794 6.774803 6.350987 6.884987 7.249011 3.114895 2.548546 1.790762 0.000000 2.674950 4.687527 9.016064 8.896434 5.821831 4.843660 8.297504 4.638294 6.275173 6.784037 3.974693 2.177228 1.102794 6.892247 6.610347 6.491586 6.734793 2.548006 3.115445 1.790912 1.789586 0.000000 C5H9N3O5 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 0 182.07059999999996 AuxInfo=1/0/N:13,12,9,10,11,8,6,7,2,5,3,4,1/E:(11,12)/CRV:5.3,6.2,9.1,10.1,11.1,12.1/rA:22OO1O1O1O1NNN2CCC3CCHHHHHHHHH/rB:;;;;;s3s4;s5s6;s6;s7s9;s1s2s6;s1;s12;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4829655 0.3466139 0.3017887 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= 24171 LenC2= 4168 LenP2D= 14114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.42D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -734.814453948690 -734.902718348797 -0.088264400107 -734.924533262991 -0.021814914194 -733.792026201512 1.132507061479 -735.204976832630 -1.412950631118 -735.128932058807 0.076044773823 -735.216096606500 -0.087164547693 -735.240259010768 -0.024162404267 -735.274840759835 -0.034581749067 -735.289382853168 -0.014542093332 -735.290294713218 -0.000911860051 -735.290466305326 -0.000171592108 -735.290469362879 -0.000003057552 -735.290482848874 -0.000013485995 -735.290482333474 0.000000515400 -735.290482914365 -0.000000580891 -735.290482957163 -0.000000042798 -735.290482978440 -0.000000021277 -735.290482981107 -0.000000002667 -735.290482981546 -0.000000000439 -735.290482981560 -0.000000000015 -735.290482981557 0.000000000003 -735.290482981569 -0.000000000012 -735.290482982 23 7.323061025631e+02 -3.336765482973e+03 1.062696938549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452430. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.10D-15 1.45D-09 XBig12= 2.81D+02 9.22D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.10D-15 1.45D-09 XBig12= 3.27D+02 4.44D+00. 66 vectors produced by pass 2 Test12= 7.10D-15 1.45D-09 XBig12= 1.05D+00 1.20D-01. 66 vectors produced by pass 3 Test12= 7.10D-15 1.45D-09 XBig12= 7.70D-04 2.64D-03. 51 vectors produced by pass 4 Test12= 7.10D-15 1.45D-09 XBig12= 1.41D-07 3.67D-05. 8 vectors produced by pass 5 Test12= 7.10D-15 1.45D-09 XBig12= 9.88D-12 3.77D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.45D-09 XBig12= 2.20D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.222 -2.527 100.357 1.517 0.434 75.040 175.522 -3.493 243.159 -4.003 -1.819 180.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.500S 2017-12-17T21:53:35.000+01:00 -18.83875 -18.83235 -18.82089 -18.81907 -18.79441 -14.22528 -14.15713 -14.10887 -10.09058 -9.98464 -9.98288 -9.97915 -9.91249 -1.12886 -1.09488 -1.05232 -0.97576 -0.97200 -0.90955 -0.78205 -0.73025 -0.69825 -0.66006 -0.59386 -0.56941 -0.53448 -0.51716 -0.50125 -0.49659 -0.48042 -0.46866 -0.45817 -0.44292 -0.43417 -0.42318 -0.40468 -0.39422 -0.38613 -0.37461 -0.36888 -0.35838 -0.34181 -0.33481 -0.28867 -0.28668 -0.28613 -0.27246 -0.26568 -0.25676 -0.22915 -0.14844 -0.14091 -0.04951 0.00770 0.02868 0.05125 0.06572 0.06784 0.08127 0.09550 0.10612 0.11806 0.12605 0.13583 0.14461 0.14812 0.15591 0.16789 0.17053 0.17651 0.19246 0.21682 0.22061 0.22914 0.23707 0.24925 0.25442 0.25757 0.26752 0.28495 0.28902 0.31641 0.33096 0.34486 0.35685 0.37868 0.40583 0.41467 0.41889 0.44006 0.44927 0.49537 0.49949 0.51534 0.53556 0.55408 0.58443 0.59328 0.60828 0.62016 0.63319 0.64667 0.69466 0.70333 0.72451 0.74040 0.76155 0.79753 0.80425 0.81923 0.83740 0.84849 0.86374 0.87670 0.89231 0.92972 0.94868 0.96665 1.01715 1.04702 1.05992 1.06294 1.07140 1.07902 1.13300 1.18395 1.24937 1.25159 1.34304 1.44402 1.54644 1.61729 1.62380 1.67773 1.70823 22.31598 22.45060 22.47644 22.56717 22.59907 31.22572 31.26965 31.42745 41.42845 41.43398 41.47827 41.50484 41.50952 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 O O O O O N N N C C C C C H H H H H H H H H -0.239371 -0.255987 -0.185292 -0.191254 -0.207367 -0.203663 0.141584 0.121046 -0.397422 -0.348586 0.351935 -0.233151 -0.663721 0.280270 0.285403 0.301879 0.276594 0.236406 0.238536 0.216996 0.237525 0.237642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N N N C C C C C -0.239371 -0.255987 -0.185292 -0.191254 -0.207367 -0.203663 0.141584 0.121046 0.168251 0.229886 0.351935 0.241791 0.028442 0.00000 2.05526590e+00 -4.95987094e-01 1.51533681e-01 1.22222412e+02 -2.52667262e+00 1.00356820e+02 1.51681716e+00 4.33639493e-01 7.50400589e+01 -8.8126 -6.0620 -5.6310 -0.0011 -0.0006 -0.0004 20.9598 32.7884 36.2007 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 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 20.8349 32.6817 36.1357 55.4367 71.9529 88.0785 115.5217 144.0716 184.1980 222.6271 249.5733 275.3963 323.6836 341.8726 375.2809 443.8172 479.2127 493.7316 542.5092 652.2642 706.1106 713.8698 778.3870 788.9159 801.2831 831.6799 861.9293 913.2668 1013.7455 1067.2768 1085.9809 1116.1387 1118.6990 1135.8562 1221.4793 1227.9637 1253.0171 1274.7734 1290.7513 1322.3456 1355.3913 1372.0744 1388.3929 1405.0497 1422.4522 1439.5989 1451.3682 1462.1357 1472.8094 1486.2232 1611.5593 3001.3903 3017.0542 3037.8980 3052.3312 3079.6738 3098.4685 3107.2995 3115.9806 3131.2055 13.1346 3.7870 6.5251 2.4384 3.6115 4.2931 4.2627 3.7625 8.2961 4.6283 1.4401 6.3363 2.6771 5.9467 5.2900 11.2295 5.8570 6.8378 3.6511 8.1881 8.3945 2.6841 4.4262 2.4203 1.1004 4.5943 5.8599 3.7355 2.1731 4.0888 4.6254 2.2628 2.6405 1.4509 1.5726 3.6124 1.1339 1.9477 1.5391 1.4449 1.5354 1.9512 4.7992 1.2814 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