Gaussian 09 GINC-KIMIK2028 CBGUSER 000184504 EM64L-G09RevD.01 13-Oct-2017 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 221.98612199999997 0 1 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18612.inp" -scrdir="/scratch/" chk=000184504.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 000184504 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 31 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 11 11 11 12 12 12 13 13 13 4 5 8 10 6 7 9 10 10 21 22 23 24 25 11 12 13 14 15 16 17 18 19 20 1.6305 1.7114 1.4611 1.8808 1.6542 1.668 1.4721 1.8984 1.4206 0.9959 1.0196 0.9889 1.0024 0.99 1.5261 1.5347 1.5311 1.1262 1.0965 1.0987 1.0963 1.097 1.0989 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 10 1 1 2 2 1 1 1 2 2 3 10 10 10 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 8 10 8 10 10 7 9 10 9 10 10 21 22 23 24 25 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 101.8076 116.4596 105.4851 115.1701 87.1328 125.1361 94.4691 117.4999 109.3374 116.9905 95.2627 118.7227 111.5033 116.0043 118.0443 117.1743 116.3608 108.1666 96.0934 117.5418 102.2487 114.5103 115.8521 110.8641 111.7363 107.8241 110.6886 107.2266 108.3178 111.8324 112.5882 110.8039 107.6145 107.4956 106.2018 110.5217 112.8833 113.2832 106.232 106.3186 107.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 5 8 10 4 8 10 4 4 4 5 5 5 8 8 8 7 9 10 6 9 10 6 6 6 7 7 7 9 9 9 21 21 21 1 1 1 2 2 2 3 3 3 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 23 23 23 2 3 11 2 3 11 2 3 11 24 24 24 25 25 25 1 3 11 1 3 11 1 3 11 1 2 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -76.1174 157.7692 14.1627 -120.3804 6.5749 134.3933 -99.1857 5.8596 129.2434 2.2766 107.3219 -129.2943 121.3202 -133.6344 -10.2506 179.2612 55.6262 -83.562 -47.5864 76.44 -157.5088 57.9952 -42.6985 -168.8116 154.6135 53.9199 -72.1932 -80.6231 178.6832 52.5701 176.6431 -73.2342 52.0001 -60.7841 63.2009 -177.8789 170.5905 -65.4245 53.4958 51.9039 175.8889 -65.1908 -44.2753 77.0398 -164.187 -168.8568 -47.5417 71.2315 73.1853 -165.4995 -46.7263 173.2436 -67.9432 54.0545 -62.6728 56.1403 178.1381 54.6167 173.4298 -64.5724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6105 NPrTT= 29710 LenC2= 5749 LenP2D= 18474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.81D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00167 0.00249 0.00316 0.00354 0.01015 0.01434 0.01498 0.01913 0.03310 0.03591 0.04734 0.04944 0.05336 0.05377 0.05460 0.05719 0.05867 0.06291 0.06805 0.07669 0.08586 0.09818 0.10396 0.14253 0.14661 0.15250 0.15753 0.15925 0.16000 0.16011 0.16024 0.16073 0.16235 0.16530 0.17006 0.17437 0.17854 0.18506 0.18732 0.19590 0.20518 0.21772 0.22920 0.25989 0.29211 0.29609 0.30930 0.31187 0.31630 0.33589 0.33882 0.33896 0.34038 0.34108 0.34135 0.34961 0.36950 0.40395 0.43205 0.45626 0.45994 0.49024 0.49502 0.49760 0.50780 0.58541 0.61732 0.88065 RFO step: Lambda=-3.67591318D-07. 1 2 3 0.00201321 0.00000276 0.00000000 0.00000251 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D59 D60 3.23001 3.33999 2.99895 3.69064 3.23380 3.30850 2.99950 3.70282 2.76508 1.90553 1.90582 1.87050 1.91976 1.86430 2.92534 2.92685 2.92996 2.10009 2.08376 2.08923 2.08706 2.08664 2.08702 2.08536 1.81083 2.02501 1.76555 1.92409 1.76058 2.13539 1.73518 2.05388 1.88083 2.00353 1.59899 2.10690 1.88289 1.89503 1.98801 1.91503 2.04823 1.96292 1.78092 1.96274 1.83915 1.93936 1.97005 1.93064 1.97302 1.83870 1.94313 1.88591 1.88692 1.95046 1.93876 1.90272 1.89991 1.89226 1.87775 1.89419 1.93727 1.95970 1.87834 1.87802 1.91346 -1.87052 2.29981 -0.05093 -1.82297 0.35640 2.63684 -1.83135 0.13094 2.24653 0.02807 1.99036 -2.17724 2.16777 -2.15312 -0.03754 -2.62400 1.48550 -0.96996 -1.29542 0.91300 3.09750 0.71141 -1.21462 2.92925 2.46415 0.53812 -1.60119 -1.71917 2.63799 0.49868 -2.59667 -0.54349 1.57599 -1.14182 1.05071 3.10754 2.92342 -1.16723 0.88960 0.86171 3.05424 -1.17212 -0.93694 1.18867 -3.02829 3.13699 -1.02058 1.04564 1.06743 -3.09015 -1.02392 3.05765 -1.16475 0.98389 -1.03973 1.02105 -3.11349 1.02923 3.09001 -1.04453 0.00005 -0.00014 -0.00005 -0.00013 0.00009 -0.00021 0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00015 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00006 0.00000 0.00003 0.00000 -0.00006 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00006 0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00018 0.00000 -0.00030 -0.00013 -0.00022 0.00014 -0.00022 -0.00014 -0.00034 -0.00019 -0.00003 -0.00018 0.00007 -0.00004 -0.00006 0.00008 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00062 0.00018 0.00011 0.00034 -0.00009 -0.00008 -0.00026 0.00015 -0.00006 0.00026 0.00029 -0.00033 0.00046 0.00013 0.00005 0.00005 -0.00025 -0.00038 -0.00001 0.00017 0.00025 0.00004 -0.00007 0.00006 0.00007 0.00008 0.00008 -0.00008 -0.00023 -0.00001 0.00017 -0.00001 -0.00007 -0.00004 -0.00006 -0.00011 0.00010 -0.00011 -0.00008 0.00014 0.00007 -0.00359 -0.00368 -0.00381 0.00055 0.00058 0.00062 0.00282 0.00294 0.00294 0.00217 0.00230 0.00230 0.00251 0.00263 0.00263 -0.00229 -0.00251 -0.00208 0.00113 0.00127 0.00116 0.00033 0.00038 0.00029 0.00016 0.00020 0.00011 0.00055 0.00060 0.00051 -0.00032 -0.00065 -0.00048 -0.00113 -0.00092 -0.00111 -0.00079 -0.00058 -0.00077 -0.00108 -0.00087 -0.00106 -0.00007 -0.00005 -0.00002 -0.00027 -0.00025 -0.00022 0.00001 0.00004 0.00007 0.00054 0.00043 0.00051 0.00074 0.00063 0.00071 0.00054 0.00043 0.00051 0.00010 -0.00028 -0.00005 -0.00048 0.00010 -0.00044 0.00008 -0.00001 0.00007 -0.00011 0.00004 0.00002 -0.00022 -0.00005 0.00008 -0.00003 -0.00008 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00021 0.00007 0.00014 -0.00004 -0.00034 0.00016 -0.00021 -0.00013 -0.00005 0.00008 0.00021 -0.00012 0.00012 0.00002 0.00011 0.00033 -0.00007 0.00015 -0.00011 0.00009 0.00001 -0.00004 -0.00015 -0.00013 0.00002 -0.00009 0.00015 0.00023 0.00001 -0.00007 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00013 -0.00009 -0.00029 -0.00057 -0.00033 0.00008 0.00039 0.00003 0.00073 0.00088 0.00086 0.00070 0.00085 0.00083 0.00064 0.00079 0.00077 -0.00090 -0.00085 -0.00079 -0.00562 -0.00579 -0.00552 0.00007 -0.00012 -0.00013 0.00025 0.00006 0.00005 0.00032 0.00014 0.00013 -0.00118 -0.00116 -0.00111 0.00008 -0.00026 -0.00004 0.00026 -0.00009 0.00014 0.00016 -0.00018 0.00005 -0.00019 -0.00023 -0.00023 0.00016 0.00012 0.00013 -0.00016 -0.00020 -0.00020 0.00039 0.00037 0.00021 0.00002 -0.00001 -0.00016 0.00029 0.00027 0.00011 0.00010 -0.00045 -0.00005 -0.00078 -0.00003 -0.00066 0.00022 -0.00023 -0.00007 -0.00044 -0.00016 -0.00001 -0.00041 0.00002 0.00004 -0.00009 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00003 -0.00066 0.00039 0.00018 0.00049 -0.00013 -0.00042 -0.00009 -0.00006 -0.00019 0.00021 0.00037 -0.00012 0.00035 0.00025 0.00007 0.00016 0.00007 -0.00045 0.00014 0.00006 0.00034 0.00005 -0.00011 -0.00009 -0.00006 0.00011 -0.00002 0.00007 0.00000 0.00001 0.00010 0.00000 -0.00007 -0.00002 -0.00003 -0.00009 0.00005 -0.00011 -0.00009 0.00026 -0.00002 -0.00388 -0.00425 -0.00414 0.00063 0.00097 0.00065 0.00355 0.00382 0.00380 0.00287 0.00315 0.00313 0.00314 0.00342 0.00340 -0.00319 -0.00335 -0.00287 -0.00449 -0.00451 -0.00436 0.00040 0.00026 0.00015 0.00040 0.00027 0.00016 0.00088 0.00074 0.00063 -0.00150 -0.00182 -0.00160 -0.00105 -0.00119 -0.00115 -0.00053 -0.00066 -0.00063 -0.00092 -0.00105 -0.00102 -0.00026 -0.00028 -0.00025 -0.00011 -0.00012 -0.00009 -0.00014 -0.00016 -0.00013 0.00093 0.00080 0.00072 0.00075 0.00062 0.00055 0.00083 0.00070 0.00062 3.23011 3.33954 2.99890 3.68986 3.23377 3.30784 2.99972 3.70259 2.76502 1.90508 1.90566 1.87049 1.91936 1.86432 2.92538 2.92677 2.92996 2.10012 2.08377 2.08923 2.08709 2.08665 2.08705 2.08533 1.81017 2.02541 1.76573 1.92458 1.76045 2.13497 1.73509 2.05382 1.88064 2.00374 1.59936 2.10678 1.88323 1.89528 1.98808 1.91519 2.04830 1.96247 1.78106 1.96280 1.83948 1.93941 1.96994 1.93056 1.97296 1.83881 1.94311 1.88598 1.88692 1.95047 1.93886 1.90272 1.89984 1.89225 1.87772 1.89411 1.93732 1.95959 1.87825 1.87828 1.91344 -1.87440 2.29556 -0.05507 -1.82234 0.35737 2.63749 -1.82780 0.13476 2.25033 0.03094 1.99351 -2.17411 2.17091 -2.14970 -0.03414 -2.62719 1.48215 -0.97283 -1.29991 0.90849 3.09314 0.71181 -1.21436 2.92941 2.46455 0.53839 -1.60103 -1.71829 2.63873 0.49931 -2.59818 -0.54530 1.57439 -1.14287 1.04952 3.10639 2.92289 -1.16789 0.88897 0.86079 3.05319 -1.17313 -0.93721 1.18839 -3.02854 3.13688 -1.02070 1.04555 1.06728 -3.09030 -1.02405 3.05858 -1.16395 0.98461 -1.03898 1.02168 -3.11294 1.03006 3.09071 -1.04391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000038 0.007303 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.289932e-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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 11 11 11 12 12 12 13 13 13 4 5 8 10 6 7 9 10 10 21 22 23 24 25 11 12 13 14 15 16 17 18 19 20 1.7092 1.7674 1.587 1.953 1.7113 1.7508 1.5873 1.9594 1.4632 1.0084 1.0085 0.9898 1.0159 0.9865 1.548 1.5488 1.5505 1.1113 1.1027 1.1056 1.1044 1.1042 1.1044 1.1035 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 4 4 4 5 5 8 6 6 6 7 7 9 10 1 1 2 2 1 1 1 2 2 3 10 10 10 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 8 10 8 10 10 7 9 10 9 10 10 21 22 23 24 25 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 103.7526 116.0248 101.1588 110.2424 100.8736 122.3491 99.4185 117.6785 107.7634 114.7936 91.6154 120.7163 107.8814 108.5775 113.9045 109.723 117.3548 112.4672 102.0392 112.4569 105.3754 111.117 112.8755 110.6177 113.0456 105.35 111.3331 108.0547 108.1125 111.7534 111.0828 109.0178 108.857 108.4186 107.5871 108.5293 110.9977 112.2823 107.6207 107.6026 109.6333 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 D58 D59 5 8 10 4 8 10 4 4 4 5 5 5 8 8 8 7 9 10 6 9 10 6 6 6 7 7 7 9 9 9 21 21 21 1 1 1 2 2 2 3 3 3 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 22 22 22 23 23 23 2 3 11 2 3 11 2 3 11 24 24 24 25 25 25 1 3 11 1 3 11 1 3 11 1 2 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -107.1727 131.7696 -2.918 -104.4486 20.4203 151.0799 -104.9286 7.5023 128.7165 1.6084 114.0393 -124.7465 124.2041 -123.3649 -2.1507 -150.3442 85.1131 -55.5747 -74.2224 52.3111 177.4738 40.7608 -69.5925 167.8339 141.1853 30.832 -91.7416 -98.501 151.1456 28.572 -148.7785 -31.1395 90.2974 -65.4214 60.2013 178.049 167.4999 -66.8774 50.9703 49.3722 174.995 -67.1573 -53.683 68.1057 -173.5083 179.7364 -58.4749 59.911 61.159 -177.0523 -58.6663 175.1906 -66.7352 56.3728 -59.5722 58.5021 -178.3899 58.9705 177.0448 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.98612199999997 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060664 0.000000 2.474408 2.601151 0.000000 1.630550 3.883836 2.476745 0.000000 1.711427 2.389971 3.184583 2.594169 0.000000 3.445210 1.654216 2.954198 3.651620 2.416611 0.000000 4.274749 1.668000 2.739612 4.785596 3.945093 2.438988 0.000000 1.461072 4.231013 3.742110 2.629908 2.681547 4.799757 5.508033 0.000000 3.781386 1.472146 3.953372 4.935109 2.818949 2.674430 2.679233 4.602575 0.000000 1.880822 1.898358 1.420556 2.798887 2.478799 2.901705 2.639481 2.972423 2.908099 0.000000 2.919034 2.887271 2.497488 4.015173 3.733148 4.254221 3.237679 3.438509 3.450555 1.526066 0.000000 3.340733 4.255414 2.945512 4.123303 4.658391 5.395638 4.479680 3.532110 4.943905 2.520434 1.534736 0.000000 3.382777 3.355738 3.826464 4.843156 3.909359 4.879149 4.078220 3.436733 3.248936 2.530571 1.531105 2.521913 0.000000 3.874829 2.999407 2.799062 4.806999 4.464770 4.419080 2.774120 4.543753 3.578716 2.156230 1.126192 2.155798 2.167131 0.000000 3.474633 4.457064 2.527996 3.808372 4.865123 5.338925 4.479305 3.907305 5.413098 2.677949 2.193054 1.096526 3.480843 2.596169 0.000000 3.116546 4.743558 3.485768 3.967994 4.606697 5.803011 5.271637 2.873628 5.316901 2.943641 2.204079 1.098712 2.712451 3.089400 1.771634 0.000000 4.407824 5.029507 3.878108 5.212659 5.660032 6.291008 5.050601 4.475879 5.589547 3.461922 2.179993 1.096272 2.869435 2.406838 1.768321 1.755316 0.000000 4.408924 4.282097 4.655146 5.820897 5.005428 5.865199 4.748554 4.320658 4.081578 3.480260 2.173800 2.793535 1.097027 2.465308 3.836867 3.031288 2.705776 0.000000 3.069738 3.879491 4.185794 4.616474 3.741523 5.227251 4.878353 2.690197 3.731861 2.885305 2.204620 2.778441 1.098889 3.108950 3.746256 2.514017 3.245986 1.756410 0.000000 3.690411 2.920617 4.154046 5.193842 3.710764 4.496889 3.771964 3.906807 2.395702 2.785514 2.211687 3.504849 1.101704 2.573500 4.361702 3.753937 3.878793 1.759660 1.770570 0.000000 3.428896 2.845582 0.995911 3.434097 4.007329 3.284352 2.364277 4.646811 4.208932 2.011711 2.680560 3.140600 4.120051 2.568646 2.636596 3.921566 3.869925 4.799915 4.685778 4.418685 0.000000 2.270679 3.677430 1.955697 1.019568 2.967063 3.265169 4.272407 3.494960 4.936188 2.749387 4.052229 4.226899 5.110104 4.638438 3.730358 4.321091 5.280456 6.062917 5.093631 5.417254 2.786149 0.000000 2.344842 3.080178 4.146371 3.319376 0.988892 3.140740 4.720837 2.836330 3.068487 3.304568 4.368289 5.299854 4.221789 5.148507 5.630720 5.116542 6.260531 5.286112 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|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 -76.51514 -76.50070 -18.81541 -18.81199 -18.80149 -18.79533 -18.78477 -18.76237 -18.73335 -10.00542 -9.93815 -9.89512 -9.88623 -6.49349 -6.47743 -4.71044 -4.70949 -4.70671 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 0.74222 1.22735 0.95333 1.02806 1.02582 0.16402 1.83282 1.83087 1.83162 0.16494 0.16507 0.16501 0.58822 0.58341 0.58071 0.13182 0.29308 0.21553 0.74223 1.22732 0.95391 1.02665 1.03848 0.12131 1.83177 1.82891 1.83314 0.16537 0.16608 0.16477 0.58271 0.54682 0.59026 0.32379 0.24724 0.15061 1.13224 0.85955 0.92988 0.90807 1.26782 1.20640 1.00324 0.47624 0.45765 0.23706 1.13225 0.85957 0.92858 0.95317 1.20661 1.17739 1.09433 0.48262 0.47255 0.35948 1.13226 0.85960 0.92053 0.94531 1.14953 1.27810 1.05434 0.51960 0.57528 0.36438 1.13224 0.85961 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16.9900 5.3034 -5.7477 -1376.2215 -1042.5688 -593.1553 3.6605 55.4034 14.1044 5.3001 59.6543 -5.0780 -455.4168 -389.8418 -251.0201 -2.7149 -1.8999 -3.0215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.98612199999997 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252464 0.000000 2.673452 2.738763 0.000000 1.709246 4.105116 2.608531 0.000000 1.767449 3.036567 3.714935 2.735283 0.000000 3.446252 1.711253 3.358099 3.860538 2.585322 0.000000 4.339692 1.750785 2.560754 4.689010 4.481623 2.640871 0.000000 1.586979 4.518281 3.951111 2.796485 2.753785 4.890031 5.705899 0.000000 4.267731 1.587265 4.147165 5.456151 3.837035 2.823334 2.813427 5.187765 0.000000 1.953004 1.959448 1.463219 2.833339 2.870616 2.968804 2.664226 3.106369 3.088059 0.000000 2.918959 2.901969 2.509663 4.015745 4.021368 4.310351 3.448009 3.395074 3.400189 1.548023 0.000000 3.353344 4.295656 2.908814 4.087874 4.886362 5.514164 4.579508 3.438538 4.946119 2.546327 1.548825 0.000000 3.339103 3.393117 3.886408 4.843560 4.078295 4.785326 4.429762 3.329184 3.256790 2.584469 1.550468 2.559299 0.000000 3.869286 2.918133 2.767160 4.807703 4.793935 4.510807 3.012254 4.495950 3.263825 2.131245 1.111318 2.168131 2.170327 0.000000 3.687306 4.527525 2.532503 3.964992 5.272583 5.621805 4.439850 4.042463 5.421095 2.766490 2.209223 1.102679 3.528602 2.533796 0.000000 2.964022 4.741777 3.324370 3.715944 4.614209 5.745660 5.281732 2.639670 5.427051 2.873479 2.202965 1.105571 2.809782 3.099348 1.796170 0.000000 4.364200 5.053776 3.905327 5.180176 5.832172 6.422912 5.274783 4.234399 5.454780 3.495278 2.175643 1.104425 2.789001 2.477065 1.790312 1.783232 0.000000 4.349741 4.312212 4.674234 5.790763 5.172994 5.808751 5.143384 4.142385 3.988948 3.519150 2.170563 2.779009 1.104201 2.473882 3.792184 3.131036 2.551950 0.000000 2.946425 3.924551 4.219464 4.546736 3.728810 5.034896 5.148186 2.492495 3.914838 2.906156 2.202458 2.808644 1.104403 3.099334 3.829071 2.606449 3.139563 1.782492 0.000000 3.688433 2.948233 4.235410 5.247238 3.946837 4.348323 4.181110 3.902094 2.378761 2.844439 2.217931 3.532984 1.103523 2.535976 4.395678 3.838583 3.799114 1.781575 1.804565 0.000000 3.529514 2.577153 1.008360 3.468826 4.277646 3.256631 1.785006 4.868496 3.971065 2.015904 2.933958 3.533257 4.313911 2.812316 3.097180 4.144777 4.395376 5.040066 4.837568 4.496164 0.000000 2.244324 3.857298 1.879725 1.008516 3.291864 3.729713 4.071487 3.492777 5.332444 2.593740 3.818091 3.881658 4.914332 4.426413 3.533165 3.757909 4.977716 5.814226 4.833341 5.318094 2.663805 0.000000 2.349775 3.922992 4.634866 3.309837 0.989824 3.427678 5.443604 2.809969 4.497537 3.737891 4.720385 5.500485 4.531997 5.567903 5.979105 5.077871 6.394603 5.583003 3.985237 4.393661 5.248474 4.037596 0.000000 2.942681 2.265787 3.627497 3.449950 1.710946 1.015894 3.499536 4.285159 3.233132 3.067810 4.430179 5.545905 4.731107 4.858583 5.750448 5.582137 6.493650 5.812834 4.755760 4.348397 3.792972 3.586592 2.469409 0.000000 5.243127 2.371885 3.507689 5.559269 5.180774 2.997376 0.986546 6.626619 3.087975 3.624627 4.341081 5.509245 5.208348 3.789298 5.358548 6.247531 6.137590 5.867880 5.977077 4.822705 2.657413 4.933509 6.117749 3.968950 0.000000 0.7666926 0.5697666 0.4822626 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= 168 168 169 169 169 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 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= 6105 NPrTT= 29710 LenC2= 5700 LenP2D= 18180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.92D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1366.92187417935 -1366.57643806212 0.345436117235 -1367.26884892299 -0.692410860874 -1367.58368600904 -0.314837086045 -1367.66335408240 -0.079668073361 -1367.67246963071 -0.009115548317 -1367.67369116831 -0.001221537593 -1367.67386779704 -0.000176628729 -1367.67387991003 -0.000012112993 -1367.67388193143 -0.000002021402 -1367.67395675945 -0.000074828016 -1367.67395654900 0.000000210449 -1367.67395705354 -0.000000504545 -1367.67395721066 -0.000000157118 -1367.67395722030 -0.000000009638 -1367.67395722103 -0.000000000732 -1367.67395722122 -0.000000000185 -1367.67395722121 0.000000000006 -1367.67395722121 0.000000000003 -1367.67395722 19 1.364135215679e+03 -5.844245630159e+03 1.807368220065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32243036e-01 -4.77328887e-02 1.06451249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 15 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.102207083 0.008103745 0.043999190 -0.041595554 0.021049631 0.070801558 0.003939633 -0.006396556 0.052776323 -0.000675302 0.033399078 0.039889714 -0.004682223 0.025383096 -0.042142965 0.018490883 0.046263759 0.009699417 0.020881343 -0.016912442 0.027246203 -0.115587168 -0.037024530 -0.073446380 0.034965567 -0.044559954 -0.119369201 0.000986534 -0.005305004 0.001755173 0.003873720 -0.009105961 0.004760135 -0.005839758 -0.000406810 0.004560574 0.004135790 -0.004891689 -0.012698863 -0.003633127 0.007296593 -0.004447654 0.000018645 0.001910125 0.005512151 -0.002063012 0.003801082 -0.004032256 0.001489522 -0.005614642 0.000325616 -0.000950940 -0.005284681 0.002930544 -0.004333642 0.004177575 0.001104602 0.002606467 0.001553616 0.000844209 0.001846526 0.003320545 -0.003830680 -0.013897201 -0.006158446 -0.015402785 -0.000196179 0.001135137 0.000301151 0.001435573 -0.013807001 0.008106732 -0.003423179 -0.001926266 0.000757493 0.119369201 0.030704171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1367.74056937970 -1367.74058269010 -0.000013310401 -1367.74058070209 0.000001988009 -1367.74058307559 -0.000002373504 -1367.74058310038 -0.000000024787 -1367.74058312966 -0.000000029275 -1367.74058313057 -0.000000000913 -1367.74058313064 -0.000000000067 -1367.74058313065 -0.000000000009 -1367.74058313064 0.000000000009 -1367.74058313 10 1.362583023558e+03 -5.739774738822e+03 1.755778816148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 -76.525082 -76.522974 -18.830970 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 0.74230 1.22724 0.95474 1.02696 1.04253 0.27010 1.83074 1.82865 1.82910 0.16487 0.16581 0.16551 0.57457 0.54688 0.54889 0.16955 0.30778 0.24701 0.74230 1.22724 0.95482 1.02666 1.03974 0.27486 1.83100 1.82922 1.82824 0.16534 0.16536 0.16592 0.57254 0.55362 0.53597 0.33545 0.21945 0.22158 1.13229 0.85953 0.93332 0.92365 1.15994 1.29367 0.99703 0.40469 0.51092 0.26246 1.13240 0.85942 0.94247 0.96060 1.23811 1.16056 1.02965 0.51292 0.49678 0.31436 1.13230 0.85965 0.92444 0.94855 1.14321 1.23187 1.07788 0.53093 0.53320 0.38862 1.13238 0.85946 0.93970 0.95593 1.20129 0.99629 1.23532 0.49559 0.35127 0.49498 1.13227 0.85969 0.92252 0.94419 1.05202 1.31643 1.09182 0.37968 0.58642 0.47060 1.13274 0.85900 0.96997 1.00865 1.01533 1.16234 1.12918 0.37719 0.47633 0.45555 1.13275 0.85900 0.97098 1.00300 1.14844 1.10812 1.04836 0.46428 0.43035 0.40110 1.17464 0.81378 0.69671 0.89145 0.83933 0.90577 0.71409 0.26083 0.24329 0.09502 1.17436 0.81412 0.72581 0.53720 0.89989 0.81038 0.89242 0.06846 0.04502 0.05063 1.17423 0.81431 0.72180 0.71330 0.87003 0.92597 0.91656 0.14350 0.21346 0.19616 1.17420 0.81433 0.71862 0.72552 0.95001 0.91994 0.85135 0.22359 0.20548 0.12729 0.51111 0.25236 0.50875 0.25172 0.50645 0.24386 0.50908 0.26892 0.50934 0.26972 0.50589 0.24195 0.50566 0.22466 0.44367 0.11884 0.44679 0.12348 0.45898 0.11746 0.43740 0.11699 0.46020 0.11543 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 P P O O O O O O O C C C C H H H H H H H H H H H H 1.356771 1.310698 -0.477506 -0.647262 -0.770654 -0.662208 -0.755644 -0.586285 -0.566370 -0.634908 -0.018293 -0.689313 -0.710331 0.236528 0.239537 0.249686 0.222006 0.220948 0.252158 0.269683 0.437486 0.429728 0.423562 0.445612 0.424372 0.00000 7.28054567e-01 -2.06302069e-01 8.17941005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8505 -0.5244 2.0790 2.8323 -104.0658 -92.6083 -89.2207 3.2543 8.3576 -8.3884 -8.7675 2.6900 6.0775 3.2543 8.3576 -8.3884 43.5390 -13.4724 45.4144 -16.7507 -13.0676 60.9423 -9.5087 25.8777 0.2650 -1.5080 -1522.8917 -1101.4750 -642.8856 12.1835 88.0723 19.5082 -10.8437 38.4989 -7.7695 -497.0884 -400.4721 -258.0945 -14.9147 23.8845 -3.2533 0 -1367.7405831 3.385E-9 7.035E-5 -6.5184361,1.9999284,4.5185077,2.4194577,6.2136752,-6.2365519 C01 [X(C4H12O7P2)] 0.7280546 -0.2063021 0.817941 @ 0.000065497 -0.000028003 -0.000155454 0.000026493 -0.000170279 0.000263845 0.000032171 -0.000028580 0.000049912 0.000072673 0.000091898 -0.000019886 -0.000056096 -0.000027690 0.000129536 -0.000104854 0.000125819 -0.000125205 -0.000030996 0.000116903 -0.000216123 0.000065432 -0.000043450 0.000021065 0.000029832 0.000013414 -0.000063935 -0.000116288 0.000143216 -0.000040972 0.000005320 -0.000102462 -0.000018094 0.000007472 0.000050406 0.000015317 0.000019604 -0.000010098 0.000041399 0.000011790 0.000015162 0.000022560 -0.000004274 0.000013168 -0.000002052 -0.000012058 0.000006297 0.000004932 -0.000009304 -0.000001660 0.000009162 -0.000022513 -0.000005475 0.000030658 -0.000001244 -0.000001236 -0.000007699 -0.000006906 0.000010216 0.000012290 -0.000050598 -0.000003305 -0.000022357 -0.000018775 -0.000025072 0.000029092 -0.000006784 -0.000046025 -0.000038984 0.000125299 -0.000055282 0.000056226 -0.000020892 -0.000037882 0.000024765 221.98612199999997 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000184504 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C4H12O7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.98612199999997 0 1 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19711.inp" -scrdir="/scratch/" chk=000184504-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 000184504 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 31 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 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| 0.000358 0.000107 0.016713 0.005777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.099120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.6723541689 170 384 170 61 61 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 0 221.98612199999997 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252463 0.000000 2.673452 2.738763 0.000000 1.709247 4.105116 2.608530 0.000000 1.767449 3.036567 3.714935 2.735282 0.000000 3.446252 1.711253 3.358099 3.860538 2.585321 0.000000 4.339692 1.750785 2.560754 4.689010 4.481623 2.640871 0.000000 1.586979 4.518281 3.951111 2.796485 2.753786 4.890031 5.705899 0.000000 4.267730 1.587265 4.147165 5.456150 3.837034 2.823334 2.813427 5.187764 0.000000 1.953004 1.959448 1.463219 2.833339 2.870615 2.968804 2.664227 3.106369 3.088058 0.000000 2.918959 2.901969 2.509663 4.015745 4.021368 4.310351 3.448008 3.395074 3.400189 1.548023 0.000000 3.353344 4.295656 2.908814 4.087874 4.886362 5.514164 4.579508 3.438538 4.946119 2.546327 1.548825 0.000000 3.339102 3.393117 3.886408 4.843560 4.078295 4.785326 4.429762 3.329183 3.256790 2.584468 1.550468 2.559299 0.000000 3.869286 2.918133 2.767160 4.807703 4.793935 4.510807 3.012254 4.495951 3.263824 2.131245 1.111319 2.168132 2.170327 0.000000 3.687306 4.527525 2.532502 3.964992 5.272583 5.621804 4.439850 4.042463 5.421094 2.766490 2.209222 1.102679 3.528601 2.533796 0.000000 2.964022 4.741776 3.324369 3.715944 4.614209 5.745660 5.281731 2.639670 5.427050 2.873479 2.202965 1.105570 2.809781 3.099348 1.796169 0.000000 4.364200 5.053775 3.905326 5.180175 5.832171 6.422911 5.274783 4.234399 5.454779 3.495277 2.175643 1.104424 2.789000 2.477066 1.790312 1.783232 0.000000 4.349741 4.312212 4.674234 5.790763 5.172994 5.808751 5.143384 4.142385 3.988948 3.519149 2.170563 2.779009 1.104202 2.473882 3.792184 3.131036 2.551949 0.000000 2.946424 3.924551 4.219464 4.546735 3.728810 5.034895 5.148186 2.492494 3.914838 2.906156 2.202459 2.808644 1.104403 3.099335 3.829071 2.606449 3.139563 1.782492 0.000000 3.688433 2.948233 4.235409 5.247238 3.946837 4.348323 4.181110 3.902094 2.378761 2.844439 2.217931 3.532984 1.103523 2.535976 4.395678 3.838582 3.799113 1.781575 1.804565 0.000000 3.529514 2.577153 1.008361 3.468826 4.277646 3.256631 1.785006 4.868496 3.971065 2.015904 2.933958 3.533257 4.313911 2.812316 3.097180 4.144777 4.395376 5.040067 4.837568 4.496165 0.000000 2.244323 3.857297 1.879725 1.008516 3.291864 3.729712 4.071486 3.492777 5.332443 2.593740 3.818090 3.881657 4.914331 4.426412 3.533165 3.757909 4.977715 5.814226 4.833341 5.318093 2.663804 0.000000 2.349774 3.922992 4.634866 3.309836 0.989824 3.427678 5.443604 2.809969 4.497536 3.737891 4.720385 5.500484 4.531996 5.567903 5.979105 5.077870 6.394602 5.583003 3.985236 4.393661 5.248474 4.037595 0.000000 2.942681 2.265787 3.627497 3.449950 1.710947 1.015894 3.499536 4.285160 3.233133 3.067810 4.430180 5.545906 4.731108 4.858583 5.750449 5.582137 6.493650 5.812834 4.755760 4.348398 3.792972 3.586592 2.469410 0.000000 5.243127 2.371885 3.507689 5.559268 5.180774 2.997376 0.986546 6.626619 3.087975 3.624627 4.341081 5.509246 5.208348 3.789297 5.358548 6.247531 6.137590 5.867880 5.977077 4.822705 2.657413 4.933509 6.117749 3.968950 0.000000 C4H12O7P2 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 0 221.98612199999997 AuxInfo=1/0/N:12,13,11,10,3,4,5,8,6,7,9,1,2/E:(1,2)(6,7,9,10)(8,11)(12,13)/CRV:8.1,11.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7666926 0.5697666 0.4822627 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= 6105 NPrTT= 29710 LenC2= 5700 LenP2D= 18180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.92D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1366.94524036624 -1365.83787466146 1.107365704778 -1367.01324506736 -1.175370405897 -1367.56476589488 -0.551520827521 -1367.69070740466 -0.125941509785 -1367.73344335111 -0.042735946446 -1367.73857081650 -0.005127465388 -1367.74034976005 -0.001778943549 -1367.74076556698 -0.000415806938 -1367.74079779204 -0.000032225051 -1367.74080214917 -0.000004357134 -1367.74055031698 0.000251832193 -1367.74054917039 0.000001146588 -1367.74055084776 -0.000001677371 -1367.74055096460 -0.000000116840 -1367.74055107310 -0.000000108502 -1367.74055107556 -0.000000002462 -1367.74055107621 -0.000000000645 -1367.74055107629 -0.000000000079 -1367.74055107633 -0.000000000040 -1367.74055108 20 1.362583128235e+03 -5.739774597323e+03 1.755778563843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147898. 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= 14535 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= 8.52D-15 1.28D-09 XBig12= 1.83D+02 5.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.52D-15 1.28D-09 XBig12= 7.49D+01 1.51D+00. 75 vectors produced by pass 2 Test12= 8.52D-15 1.28D-09 XBig12= 1.93D-01 6.71D-02. 75 vectors produced by pass 3 Test12= 8.52D-15 1.28D-09 XBig12= 1.97D-04 1.54D-03. 51 vectors produced by pass 4 Test12= 8.52D-15 1.28D-09 XBig12= 3.66D-08 1.47D-05. 9 vectors produced by pass 5 Test12= 8.52D-15 1.28D-09 XBig12= 2.03D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.28D-09 XBig12= 4.81D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.125 1.018 111.093 -1.063 -1.653 106.717 228.886 0.753 196.703 -0.933 -17.171 225.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.800S 2017-10-13T22:32:56.000+02:00 -76.52509 -76.52298 -18.83100 -18.82628 -18.82180 -18.80617 -18.79925 -18.77148 -18.77047 -10.03519 -9.94313 -9.89575 -9.89074 -6.49559 -6.49336 -4.71273 -4.71198 -4.71063 -4.71011 -4.70969 -4.70781 -1.01197 -0.99203 -0.98236 -0.95594 -0.94797 -0.90492 -0.90213 -0.76064 -0.67810 -0.63015 -0.62060 -0.59152 -0.55135 -0.52322 -0.51010 -0.48944 -0.47913 -0.44130 -0.43567 -0.42037 -0.40182 -0.38783 -0.37119 -0.36761 -0.35852 -0.35197 -0.34345 -0.33674 -0.33217 -0.32784 -0.31893 -0.31648 -0.31115 -0.29916 -0.29825 -0.28628 -0.26392 -0.26256 -0.25931 -0.25126 -0.08311 -0.06728 -0.05106 -0.02960 -0.01849 0.02455 0.03436 0.04246 0.05016 0.06281 0.07645 0.10919 0.11232 0.11784 0.12079 0.13314 0.14326 0.15073 0.16080 0.16969 0.18231 0.18733 0.19930 0.21903 0.25138 0.26992 0.27629 0.32690 0.33585 0.34148 0.35891 0.36664 0.37679 0.40721 0.41430 0.42593 0.43308 0.44458 0.45526 0.47068 0.49227 0.51226 0.52501 0.58685 0.59232 0.60150 0.61090 0.62002 0.63507 0.64172 0.65040 0.69181 0.70768 0.73519 0.74471 0.75106 0.76878 0.77957 0.78628 0.80080 0.81668 0.83516 0.87102 0.87843 0.90625 0.93408 0.94865 0.96498 0.97920 0.99946 1.00743 1.04720 1.07789 1.09046 1.11139 1.14097 1.16477 1.18649 1.21254 1.25802 1.28279 1.36817 1.40133 1.46924 1.54579 1.62099 1.65868 1.72938 4.61208 4.63044 4.64714 4.65869 4.69220 4.71256 6.16042 6.21647 22.45726 22.57998 22.63746 22.64472 41.36618 41.37544 41.43189 41.46596 41.48542 41.49251 41.51114 166.50377 166.57277 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 P P O O O O O O O C C C C H H H H H H H H H H H H 1.356677 1.310169 -0.477702 -0.647292 -0.770609 -0.662202 -0.755580 -0.586230 -0.566310 -0.634391 -0.018088 -0.689435 -0.710365 0.236482 0.239572 0.249707 0.222019 0.220962 0.252183 0.269673 0.437488 0.429698 0.423581 0.445621 0.424372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P P O O O O O O O C C C C 1.356677 1.310169 -0.040214 -0.217594 -0.347028 -0.216582 -0.331208 -0.586230 -0.566310 -0.634391 0.218394 0.021862 0.032453 0.00000 -7.56940476e-01 3.15535965e-01 7.54378376e-01 1.23124722e+02 1.01772329e+00 1.11093228e+02 -1.06336774e+00 -1.65289938e+00 1.06716525e+02 -12.1882 -0.0024 -0.0020 -0.0016 4.7943 13.0203 31.2891 42.1795 109.0326 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 30.7863 41.8959 109.0250 128.6099 153.1380 160.8945 178.0134 194.6709 210.9529 225.8630 232.5555 249.1225 254.5601 282.6449 291.2973 296.0024 309.1127 328.9740 347.7826 350.4809 375.1030 401.3602 416.3101 420.4712 494.5768 523.9281 553.7962 639.7031 650.4201 672.9236 722.3393 739.0428 759.8033 772.2583 849.2239 910.4475 941.5867 965.4415 982.3684 996.6921 997.8324 1054.1592 1060.8031 1122.7263 1131.3437 1147.8133 1193.4149 1206.3755 1284.5770 1308.6443 1377.4250 1387.1655 1410.3978 1472.6079 1477.4980 1491.0491 1500.5427 2967.8481 2989.0448 2990.9244 3083.0856 3088.7995 3097.1512 3102.7577 3170.5227 3270.5274 3319.9289 3609.0320 3650.3199 7.0564 8.9222 2.6947 1.9253 4.9403 5.0099 8.8259 2.3347 4.4871 1.2340 3.8023 4.4221 1.1920 6.3955 3.6238 3.6757 3.6708 4.8996 4.8424 5.7836 1.7919 5.3284 3.6505 5.3610 3.4643 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