Gaussian 09 GINC-KIMIK2024 CBGUSER 000201552 EM64L-G09RevD.01 3-Nov-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 147.047461 0 1 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25942.inp" -scrdir="/scratch/" chk=000201552.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 000201552 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 5 6 4 7 8 11 9 12 13 14 15 16 17 18 19 20 21 22 10 23 24 25 1.6629 1.4914 1.8785 1.8664 1.4667 1.5222 1.5252 1.1153 1.4872 1.1068 1.1089 1.0945 1.0984 1.0954 1.0947 1.1017 1.098 1.0941 1.0971 1.0978 1.3333 1.0965 1.0797 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 5 1 2 2 2 7 7 8 1 1 1 9 9 12 1 1 1 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 9 9 24 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 5 6 5 6 6 4 7 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 24 25 25 114.473 102.6738 101.5846 116.8088 115.9416 103.2975 116.8739 109.8451 101.7657 108.9436 113.2164 111.3288 111.2686 106.5847 110.1785 109.7116 111.5649 112.5302 106.3006 111.5433 110.2769 111.4095 107.207 108.7244 107.5035 111.5678 111.6129 111.5467 107.0698 107.607 107.1841 111.5337 110.8742 111.0836 108.406 108.1742 106.5846 123.7087 115.1694 121.1215 123.0311 123.8923 113.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 1 1 12 12 13 13 5 5 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 4 4 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 7 8 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 10 23 24 25 24 25 -2.0104 -129.6192 123.7173 83.2057 -155.5936 -38.894 -42.9076 78.2932 -165.0072 -171.4483 -50.2475 66.4521 162.9571 -78.0364 41.2553 -72.2938 46.7127 166.0044 56.7816 175.7881 -64.9202 75.9853 -163.7987 -46.2028 161.8133 -78.4436 41.4305 48.8155 168.5586 -71.5673 -77.4273 42.3157 162.1899 177.485 56.5703 -61.7513 -64.6973 174.3881 56.0664 61.5776 -59.337 -177.6587 -101.9437 78.2701 137.744 -42.0423 18.358 -161.4282 -179.9777 0.1479 -0.2037 179.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 4465 NPrTT= 21575 LenC2= 4310 LenP2D= 14387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00173 0.00294 0.00386 0.00457 0.00520 0.00789 0.01797 0.02961 0.03010 0.03962 0.04359 0.05078 0.05357 0.05515 0.05649 0.05677 0.05687 0.05725 0.05837 0.05919 0.07708 0.08223 0.08473 0.09895 0.11549 0.13395 0.14504 0.15284 0.15560 0.15898 0.15987 0.16000 0.16006 0.16028 0.16046 0.16268 0.16307 0.16585 0.16713 0.18231 0.19936 0.20872 0.21258 0.21555 0.22148 0.25525 0.29755 0.31559 0.32254 0.32744 0.32945 0.33757 0.33822 0.33934 0.33971 0.34014 0.34079 0.34176 0.34307 0.34334 0.34363 0.35101 0.36028 0.36586 0.37364 0.43325 0.58683 0.60967 RFO step: Lambda=-1.28903659D-08. 1 2 3 0.00217401 0.00000206 0.00000000 0.00000119 0.00000007 0.00000007 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 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.31822 3.03635 3.59350 3.52476 2.83784 2.89908 2.90029 2.09511 2.84880 2.09362 2.08499 2.08228 2.08036 2.08156 2.09033 2.08580 2.08759 2.09016 2.08569 2.08745 2.56447 2.07606 2.07023 2.07322 1.99864 1.80974 1.74233 1.98593 2.03122 1.86788 2.07837 1.87565 1.87049 1.88358 1.98181 1.93108 1.91728 1.94705 1.84048 1.87610 1.93270 1.95928 1.90342 1.91709 1.88744 1.91391 1.91164 1.92542 1.90791 1.92323 1.93106 1.92642 1.89355 1.89216 1.89653 1.92576 1.93069 1.92523 1.89133 1.89371 1.89622 2.17044 2.01967 2.09302 2.11593 2.12663 2.04059 0.25232 -1.92172 2.43525 1.47047 -2.71350 -0.68453 -0.71177 1.38745 -2.86677 -2.98065 -0.88143 1.14754 2.99731 -1.20046 0.87861 -1.12557 0.95985 3.03892 1.11737 -3.08040 -1.00133 2.11134 -2.03580 0.02824 3.12385 -1.06531 1.03451 1.05836 -3.13080 -1.03098 -1.10688 0.98715 3.08697 -3.10324 1.08729 -1.01113 -1.03478 -3.12743 1.05734 1.13793 -0.95473 -3.05314 -2.09342 1.03716 2.14561 -1.00699 0.01362 -3.13898 -3.13713 -0.00385 0.01590 -3.13399 0.00005 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00022 0.00016 0.00011 -0.00002 0.00010 -0.00012 -0.00006 0.00003 -0.00009 0.00005 0.00001 0.00006 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00037 0.00041 0.00042 -0.00094 -0.00090 -0.00086 -0.00089 -0.00085 -0.00081 -0.00097 -0.00093 -0.00089 -0.00009 -0.00011 -0.00009 -0.00006 -0.00007 -0.00005 0.00003 0.00002 0.00004 0.00237 0.00232 0.00231 0.00017 0.00019 0.00018 0.00013 0.00015 0.00015 0.00023 0.00026 0.00025 0.00010 0.00014 0.00012 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00004 0.00052 0.00055 0.00050 0.00052 0.00038 0.00040 -0.00003 -0.00011 -0.00005 -0.00013 0.00006 -0.00006 0.00009 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00005 0.00007 -0.00002 -0.00009 -0.00007 0.00000 0.00007 -0.00002 0.00001 -0.00004 -0.00001 0.00012 -0.00009 -0.00006 -0.00005 0.00001 0.00006 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00001 -0.00009 -0.00004 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00014 -0.00004 -0.00039 -0.00043 -0.00043 -0.00050 -0.00055 -0.00055 -0.00045 -0.00050 -0.00050 0.00034 0.00033 0.00035 0.00032 0.00031 0.00034 0.00032 0.00031 0.00033 0.00050 0.00055 0.00056 0.00006 0.00012 0.00003 -0.00003 0.00003 -0.00006 0.00001 0.00007 -0.00002 0.00003 0.00007 0.00006 0.00008 0.00013 0.00011 0.00002 0.00007 0.00005 0.00069 0.00078 0.00076 0.00084 0.00071 0.00079 0.00007 0.00007 -0.00002 -0.00001 0.00013 -0.00006 0.00012 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00006 -0.00004 0.00010 0.00001 -0.00007 -0.00006 -0.00021 0.00022 0.00009 -0.00001 0.00006 -0.00013 0.00006 -0.00006 -0.00014 0.00000 0.00002 0.00012 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00007 -0.00001 -0.00007 -0.00004 -0.00004 0.00006 -0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00038 0.00028 0.00038 -0.00133 -0.00133 -0.00129 -0.00139 -0.00140 -0.00136 -0.00142 -0.00143 -0.00139 0.00024 0.00022 0.00027 0.00027 0.00024 0.00029 0.00035 0.00033 0.00037 0.00287 0.00287 0.00287 0.00022 0.00031 0.00022 0.00009 0.00018 0.00009 0.00023 0.00032 0.00023 0.00013 0.00021 0.00017 0.00001 0.00009 0.00005 -0.00003 0.00005 0.00001 0.00122 0.00132 0.00125 0.00136 0.00109 0.00119 0.00004 -0.00003 -0.00007 -0.00014 3.31835 3.03629 3.59361 3.52476 2.83785 2.89909 2.90032 2.09510 2.84875 2.09361 2.08498 2.08228 2.08035 2.08155 2.09033 2.08580 2.08760 2.09016 2.08569 2.08745 2.56448 2.07607 2.07023 2.07321 1.99867 1.80968 1.74229 1.98603 2.03123 1.86781 2.07832 1.87544 1.87072 1.88367 1.98180 1.93113 1.91714 1.94711 1.84042 1.87596 1.93270 1.95930 1.90354 1.91704 1.88745 1.91395 1.91164 1.92540 1.90792 1.92324 1.93104 1.92644 1.89363 1.89215 1.89645 1.92572 1.93065 1.92529 1.89131 1.89374 1.89624 2.17048 2.01966 2.09300 2.11593 2.12660 2.04063 0.25270 -1.92144 2.43563 1.46914 -2.71484 -0.68583 -0.71316 1.38605 -2.86813 -2.98207 -0.88286 1.14615 2.99756 -1.20023 0.87888 -1.12530 0.96009 3.03921 1.11772 -3.08007 -1.00096 2.11421 -2.03294 0.03111 3.12407 -1.06500 1.03473 1.05845 -3.13062 -1.03089 -1.10665 0.98747 3.08720 -3.10311 1.08750 -1.01095 -1.03477 -3.12735 1.05739 1.13790 -0.95468 -3.05313 -2.09221 1.03848 2.14686 -1.00563 0.01471 -3.13779 -3.13709 -0.00388 0.01584 -3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.006831 0.002174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.151615e-08 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 3 5 6 4 7 8 11 9 12 13 14 15 16 17 18 19 20 21 22 10 23 24 25 1.7559 1.6068 1.9016 1.8652 1.5017 1.5341 1.5348 1.1087 1.5075 1.1079 1.1033 1.1019 1.1009 1.1015 1.1062 1.1038 1.1047 1.1061 1.1037 1.1046 1.3571 1.0986 1.0955 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 5 1 2 2 2 7 7 8 1 1 1 9 9 12 1 1 1 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 9 9 24 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 5 6 5 6 6 4 7 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 24 25 25 114.5134 103.6907 99.8281 113.7857 116.3802 107.0217 119.0821 107.4671 107.1714 107.921 113.5491 110.6426 109.8519 111.5579 105.4516 107.4928 110.7357 112.2583 109.058 109.8409 108.1424 109.6591 109.5289 110.3182 109.3151 110.1932 110.6414 110.3757 108.4926 108.4128 108.6629 110.3377 110.6203 110.3074 108.3652 108.5016 108.6453 124.3573 115.7185 119.9212 121.2341 121.8468 116.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 1 1 12 12 13 13 5 5 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 4 4 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 7 8 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 10 23 24 25 24 14.4569 -110.1065 139.5295 84.2514 -155.4723 -39.2209 -40.7814 79.4949 -164.2537 -170.7787 -50.5024 65.749 171.7335 -68.7811 50.3408 -64.4902 54.9952 174.1171 64.0207 -176.4939 -57.372 120.9709 -116.643 1.618 178.9832 -61.0376 59.2729 60.6393 -179.3814 -59.0709 -63.4195 56.5597 176.8702 -177.8026 62.2971 -57.9333 -59.2885 -179.1888 60.5809 65.1984 -54.7019 -174.9322 -119.9444 59.4248 122.9344 -57.6965 0.7803 -179.8505 -179.7446 -0.2203 0.9112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.047461 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0.01088 -0.00404 -0.03711 -0.10296 0.00223 0.02709 0.00757 0.11433 0.04957 -0.03358 -0.01103 -0.01677 -0.01545 -0.01386 -0.01699 0.01226 -0.00577 -0.01572 -0.00325 -0.01226 -0.02361 -0.04630 0.03199 -0.18969 -0.01141 0.06251 0.07186 -0.00609 0.04582 -0.03231 0.06085 0.07120 0.08845 -0.07772 0.13793 0.01512 -0.36994 -0.05267 0.37688 0.15173 0.17136 0.14843 0.26531 0.32214 0.11242 0.14874 0.03576 -1.05594 0.35682 -0.29050 0.15816 -0.29834 0.58185 0.07972 0.01397 0.00169 0.00681 0.01110 -0.00123 0.02752 0.00564 -0.00127 0.00214 0.00076 -0.00326 -0.00816 -0.00211 0.00085 0.00013 0.00003 -0.00001 0.00003 -0.00001 0.00170 -0.00079 0.00029 0.00206 0.00002 0.00057 0.00030 -0.00009 -0.00085 0.00066 -0.00493 -0.00104 -0.00091 -0.00112 -0.00922 -0.03688 -0.00311 0.02217 -0.05199 -0.01317 -0.00083 0.01170 -0.03345 0.03445 0.04795 -0.03630 0.01572 -0.04157 0.03216 0.00862 -0.02732 -0.01158 0.09252 0.12148 0.00262 -0.00400 0.01629 -0.00420 0.02655 0.00874 -0.04152 0.05457 -0.02307 0.03092 0.00664 -0.02250 0.02754 -0.45222 0.27388 -0.30189 -0.20712 0.56908 0.04972 -0.29235 -0.34564 -0.62898 -0.40801 0.34315 0.15438 -0.23312 0.38780 -0.46607 0.89391 0.81677 0.54136 0.18561 -0.01182 -0.47418 -0.92163 0.08306 0.61355 0.31254 1.41311 0.30397 -0.47474 -0.10514 -0.21661 0.63473 -0.22462 0.12006 -0.11140 -0.39177 -0.10313 -1.71045 -0.84183 1.28900 0.21054 2.04100 -1.26196 0.21396 0.06220 -0.13312 -0.44257 -0.42652 0.16260 -0.63185 -0.39232 -0.43444 0.23715 -0.41985 -0.00645 1.02683 -0.09939 -0.61108 -0.63602 -0.46689 -0.20609 -0.73980 -0.68669 -0.47039 -0.42541 -0.23843 2.60083 -0.48694 -0.23832 -0.26309 0.34591 -2.61010 0.18509 0.02477 0.00419 -0.00467 -0.06765 -0.01839 -0.06294 -0.03210 -0.01269 -0.03101 -0.00857 -0.01264 0.10219 0.00096 0.00373 -0.00572 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74222 1.22734 0.95354 1.02708 1.02236 0.30283 1.83145 1.83018 1.83365 0.16510 0.16562 0.16437 0.58553 0.56577 0.60484 0.31014 0.25314 0.15319 1.13233 0.85945 0.92570 0.97283 1.08778 1.17483 1.18417 0.33583 0.42364 0.45505 1.13251 0.85923 0.94758 1.02344 1.17218 1.16042 1.06839 0.47661 0.45762 0.36688 1.17449 0.81415 0.75110 0.51445 0.76099 0.93085 0.83920 0.03198 0.11757 0.03245 1.17419 0.81420 0.70960 0.79924 0.88642 0.92650 0.90969 0.17915 0.25327 0.15424 1.17415 0.81434 0.71370 0.80301 0.93936 0.92282 0.90322 0.24048 0.21457 0.19519 1.17421 0.81430 0.72732 0.68472 0.92608 0.91575 0.89244 0.19288 0.20058 0.16741 1.17422 0.81427 0.72849 0.67847 0.90960 0.90920 0.90553 0.19346 0.19502 0.19027 1.17443 0.81412 0.75863 0.43324 0.76474 0.93968 0.89284 0.22154 -0.00714 0.00618 1.17442 0.81422 0.75827 0.55824 0.76150 0.93675 0.93576 0.26880 0.10469 0.25906 0.51266 0.25707 0.50391 0.23458 0.50212 0.22753 0.50577 0.24226 0.50306 0.22861 0.50368 0.23789 0.51308 0.27660 0.50806 0.22813 0.51055 0.25145 0.51360 0.28027 0.51244 0.25861 0.51128 0.26500 0.51387 0.23946 0.51987 0.25307 0.51984 0.25211 -0.6682 -0.9887 -2.1417 2.4517 -65.5923 -70.3764 -69.9362 -3.1161 0.5882 -7.9474 3.0427 -1.7414 -1.3012 -3.1161 0.5882 -7.9474 -8.3311 -49.6908 19.6363 -14.2546 -6.4183 8.3503 -14.5055 -16.3776 -7.5199 -1.7597 -1196.8473 -829.9044 -517.1363 42.7764 69.5836 72.8310 100.1915 54.3749 125.5112 -322.6713 -273.0409 -227.3915 38.6246 15.8479 26.9468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.047461 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755927 0.000000 1.606769 2.829521 0.000000 2.811023 1.501720 3.175251 0.000000 1.901596 2.877487 2.943193 3.927165 0.000000 1.865220 2.771360 2.953646 4.078426 3.028483 0.000000 3.838710 2.447804 4.347971 1.534129 4.329278 5.208094 0.000000 3.796027 2.443680 4.059199 1.534770 5.224081 4.553500 2.567198 0.000000 2.827610 3.555345 3.261555 4.105183 1.507522 4.369496 4.187127 5.586236 0.000000 3.897992 4.127567 4.428495 4.472174 2.534430 5.431947 4.064059 5.996349 1.357060 0.000000 2.738925 2.123431 2.530011 1.108682 3.907513 4.253249 2.186771 2.177239 3.852354 4.367803 0.000000 2.442559 3.766973 3.289750 4.894554 1.107895 3.069420 5.417102 6.102766 2.163962 3.270543 4.794062 0.000000 2.468748 2.872732 3.814333 4.056901 1.103330 3.235860 4.235344 5.289936 2.179452 2.693170 4.320650 1.800844 0.000000 2.467465 3.750102 3.253044 5.022461 3.247508 1.101896 6.136726 5.571310 4.587639 5.763438 5.045175 2.898691 3.604712 0.000000 2.443307 3.011051 3.158561 4.086856 3.980120 1.100881 5.397373 4.198072 5.202823 6.257880 4.261947 4.100617 4.210390 1.799200 0.000000 2.464710 2.864871 3.849608 4.314613 3.185292 1.101516 5.233161 4.763811 4.628292 5.504405 4.730243 3.298487 3.006358 1.808432 1.796515 0.000000 4.739864 3.421246 4.975234 2.179149 5.297782 6.160125 1.106156 2.832241 4.967241 4.754236 2.551799 6.376834 5.285733 7.083673 6.248772 6.259178 0.000000 3.727693 2.705861 4.254536 2.183044 3.754281 5.279652 1.103758 3.519394 3.345138 3.027183 2.513396 4.854376 3.687365 6.088576 5.669687 5.310487 1.793426 0.000000 4.298304 2.687578 5.096814 2.180384 4.698968 5.380045 1.104707 2.822231 4.770091 4.546204 3.103030 5.778825 4.348400 6.372111 5.571273 5.184867 1.793295 1.794165 0.000000 4.712249 3.419015 4.731831 2.181484 6.077294 5.606209 2.824056 1.106063 6.231976 6.531867 2.554576 6.992300 6.188566 6.592458 5.221323 5.861881 2.639148 3.833739 3.174609 0.000000 3.660292 2.710988 3.737175 2.183296 5.353659 4.144124 3.519019 1.103700 5.863738 6.490542 2.489867 6.086816 5.544736 5.097827 3.571889 4.519360 3.832383 4.349797 3.832988 1.791867 0.000000 4.242704 2.670245 4.833213 2.180020 5.539867 4.709743 2.833046 1.104629 6.055289 6.367013 3.094864 6.425292 5.390727 5.792683 4.363196 4.675510 3.207208 3.834549 2.639286 1.794159 1.793858 0.000000 3.086273 4.074902 2.958323 4.433164 2.217417 4.693351 4.689431 5.870609 1.098603 2.129755 3.906516 2.570012 3.132753 4.784474 5.431598 5.172312 5.326969 3.907192 5.440329 6.430609 6.031563 6.501884 0.000000 4.761354 4.965730 5.018673 5.048979 3.530355 6.401540 4.499174 6.576011 2.140929 1.095519 4.807468 4.185713 3.785408 6.710149 7.178915 6.547665 4.974866 3.414771 5.086253 6.963897 7.114425 7.030357 2.473213 0.000000 4.218922 4.141667 5.060622 4.604450 2.804197 5.553362 3.995488 6.061426 2.148585 1.097103 4.758622 3.593620 2.504675 5.973736 6.405163 5.407452 4.769153 2.994559 4.212616 6.643468 6.651388 6.244531 3.117661 1.868692 0.000000 1.1783112 0.9025685 0.6163735 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= 136 136 136 136 136 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= 4465 NPrTT= 21575 LenC2= 4279 LenP2D= 14107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.38D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -766.273767349813 -766.217055567385 0.056711782428 -766.534931905578 -0.317876338193 -765.638953448941 0.895978456638 -766.686119425491 -1.047165976550 -766.745649362673 -0.059529937182 -766.746029523599 -0.000380160927 -766.746178054141 -0.000148530542 -766.746199460424 -0.000021406283 -766.746368371476 -0.000168911052 -766.746367967813 0.000000403662 -766.746368853422 -0.000000885609 -766.746369015470 -0.000000162047 -766.746369027746 -0.000000012276 -766.746369028512 -0.000000000766 -766.746369028735 -0.000000000223 -766.746369028737 -0.000000000003 -766.746369028730 0.000000000007 -766.746369029 18 7.643536012480e+02 -3.188468705527e+03 9.652804763497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62885330e-01 -3.88999549e-01 -8.42620084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054798913 -0.005555765 -0.105164498 0.008180006 -0.019956439 -0.014548633 0.026778883 0.051490590 0.102462448 0.014187564 -0.010363005 -0.003285866 -0.005917863 -0.001887000 -0.008239460 0.005493606 0.005650047 -0.003588288 -0.001689197 0.001549378 0.012397606 0.005679359 -0.001204714 -0.001670818 -0.013477239 0.014438045 0.003385202 -0.001131717 -0.020342171 0.006756232 -0.001553178 -0.004824641 0.000601987 0.004318291 0.003177913 0.002154302 0.005562266 0.001207536 0.003171711 -0.005522723 0.002548804 0.002654943 0.003948108 0.000070380 0.002418613 -0.001222379 -0.005451409 -0.001638878 0.007403586 -0.002874139 0.001891029 -0.001090693 0.002238016 -0.000778389 -0.000686444 -0.002378879 -0.004128650 0.006144443 -0.001515645 0.004079229 0.001498344 0.003981575 -0.002776888 -0.003903064 -0.003465655 0.001387005 0.001220109 -0.001562659 0.002635318 -0.001944275 -0.001676766 0.012612243 0.002523117 -0.003293397 -0.012787501 0.105164498 0.020318349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.771313059582 -766.771488666516 -0.000175606934 -766.771488062526 0.000000603990 -766.771488982526 -0.000000920000 -766.771499457669 -0.000010475143 -766.771499752280 -0.000000294610 -766.771499688759 0.000000063520 -766.771499924408 -0.000000235649 -766.771499950224 -0.000000025816 -766.771499951726 -0.000000001502 -766.771499951884 -0.000000000158 -766.771499951893 -0.000000000009 -766.771499951890 0.000000000003 -766.771499952 13 7.635140197791e+02 -3.135488843102e+03 9.393731403909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -76.453110 -18.765936 -18.719740 -9.950065 -9.923977 -9.919215 -9.912972 -9.902388 -9.880808 -9.880247 -6.426211 -4.643801 -4.641746 -4.640577 -0.920786 -0.853075 -0.732765 -0.703275 -0.674792 -0.637037 -0.616249 -0.542648 -0.511212 -0.491542 -0.446207 -0.417148 -0.404388 -0.403570 -0.393093 -0.383378 -0.379629 -0.366836 -0.345113 -0.339268 -0.336649 -0.327088 -0.316538 -0.306739 -0.303441 -0.266169 -0.242892 -0.224602 -0.219617 -0.207021 -0.039946 -0.003573 0.024717 0.052964 0.064254 0.083622 0.097722 0.109898 0.116908 0.120630 0.127247 0.131759 0.139427 0.148672 0.156010 0.160952 0.170469 0.175189 0.180636 0.190831 0.195626 0.200831 0.212677 0.226358 0.243369 0.247529 0.258808 0.269249 0.272977 0.280732 0.294268 0.304343 0.322702 0.324045 0.333705 0.348639 0.357766 0.369110 0.383005 0.394416 0.417109 0.433797 0.443902 0.497404 0.507564 0.545856 0.565758 0.576287 0.584346 0.655404 0.694339 0.735007 0.770649 0.785180 0.806105 0.823546 0.847722 0.868400 0.920776 0.937881 0.955267 0.981527 1.003482 1.015162 1.045741 1.062533 1.068205 1.086089 1.102755 1.107290 1.120505 1.131694 1.159734 1.187041 1.228800 1.256792 1.295632 1.356155 1.456014 1.658948 4.727580 4.738317 4.806589 6.297986 22.388949 22.482490 22.561788 22.596020 22.636364 22.644195 22.680417 41.470185 41.527835 166.673613 106.132426 29.118568 29.120193 15.961738 15.954915 15.957358 15.953970 15.957011 15.956449 15.956301 15.603626 14.668142 14.668428 14.673272 2.505818 2.758182 1.532864 1.554164 1.535115 1.491994 1.361220 1.744739 1.359952 1.612526 1.222380 1.234511 1.201112 1.168447 1.119680 1.109382 1.081933 1.161005 1.509138 1.435222 1.024756 1.588567 1.196130 1.207534 1.751312 1.897897 1.394072 2.096271 2.196186 2.022502 1.482146 2.788886 2.121209 1.677828 1.854235 1.206935 1.515621 1.178915 1.029752 1.270810 1.229625 1.197646 1.184094 1.199973 1.074431 1.042406 1.273886 1.235074 1.386874 1.006646 1.192660 1.122849 1.221439 1.142651 1.394486 1.381158 1.523855 1.408950 1.496465 1.465283 1.455218 1.356446 1.517895 1.265168 0.954929 1.378817 1.678150 1.517978 2.485144 1.803707 2.307896 2.024046 2.557372 2.097651 2.455448 2.014990 2.712807 2.248518 2.614636 2.473016 2.375502 2.518158 2.749081 2.733538 2.498657 2.779838 2.777319 3.080876 2.971233 2.991725 3.105602 3.012587 2.717849 2.717456 2.799418 2.625101 2.618225 2.649498 2.689178 2.599755 3.010036 2.589747 2.665785 2.717211 2.740040 2.631812 2.854973 2.808927 4.828501 5.145448 11.504715 11.479051 11.491301 25.495560 57.397454 57.413027 57.395396 57.398212 57.388767 57.381067 57.393284 105.852752 105.847105 431.467344 7.635140197791D+02 PT2693S Fri Nov 3 20:27:06 2017 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 O O C C C C C C C H H H H H H H H H H H H H H H 1.261642 -0.551609 -0.664849 0.032761 -0.806492 -0.920820 -0.695687 -0.698542 0.001737 -0.571708 0.230273 0.261517 0.270344 0.251969 0.268332 0.258432 0.210317 0.263804 0.238003 0.206126 0.228950 0.223724 0.246664 0.227063 0.228047 0.00000 -9.91922 -9.91297 -9.90239 -9.88081 -9.88025 -6.42621 -4.64380 -4.64175 -4.64058 -0.92079 -0.85307 -0.73276 -0.70327 -0.67479 -0.63704 -0.61625 -0.54265 -0.51121 -0.49154 -0.44621 -0.41715 -0.40439 -0.40357 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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 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 -76.45311 -18.76594 -18.71974 -9.95007 -9.92398 -9.91922 -9.91297 -9.90239 -9.88081 -9.88025 -6.42621 -4.64380 -4.64175 -4.64058 -0.92079 -0.85307 -0.73276 -0.70327 -0.67479 -0.63704 -0.61625 -0.54265 -0.51121 -0.49154 -0.44621 -0.41715 -0.40439 -0.40357 -0.39309 -0.38338 -0.37963 -0.36684 -0.34511 -0.33927 -0.33665 -0.32709 -0.31654 -0.30674 -0.30344 -0.26617 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74227 1.22727 0.95456 1.02657 1.02421 0.37491 1.83014 1.82829 1.83200 0.16562 0.16607 0.16429 0.56260 0.53773 0.59648 0.32888 0.24893 0.21704 1.13245 0.85940 0.93469 0.96804 1.12763 1.11605 1.14718 0.39988 0.42358 0.43669 1.13271 0.85912 0.95934 1.02713 1.16195 1.09014 1.05946 0.49317 0.45366 0.42421 1.17452 0.81413 0.74957 0.53014 0.78628 0.90549 0.82318 0.02046 0.06420 0.09558 1.17423 0.81420 0.71067 0.81199 0.86689 0.93163 0.90236 0.16756 0.27244 0.13719 1.17417 0.81436 0.71552 0.80678 0.94728 0.93063 0.87648 0.24065 0.21299 0.17467 1.17425 0.81431 0.72792 0.68269 0.92457 0.86769 0.91980 0.22076 0.12933 0.21177 1.17426 0.81433 0.72935 0.67298 0.86983 0.92803 0.91182 0.12577 0.23427 0.20087 1.17448 0.81419 0.76138 0.44138 0.75351 0.93453 0.88255 0.21555 0.01371 -0.01043 1.17447 0.81429 0.75727 0.58074 0.75302 0.91494 0.93639 0.27476 0.11809 0.24096 0.51245 0.24710 0.50260 0.23991 0.50476 0.22917 0.50152 0.24582 0.50046 0.22008 0.50075 0.24316 0.50818 0.28909 0.51008 0.24737 0.50881 0.27428 0.50827 0.28835 0.51011 0.26167 0.50856 0.27288 0.51130 0.23527 0.51231 0.26395 0.51235 0.26842 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 O O C C C C C C C H H H H H H H H H H H H H H H 1.172137 -0.545590 -0.660889 0.036444 -0.789153 -0.893526 -0.673098 -0.661507 0.019145 -0.564930 0.240454 0.257491 0.266076 0.252666 0.279457 0.256082 0.202727 0.242553 0.216910 0.203384 0.228219 0.218559 0.253428 0.223735 0.219227 0.00000 -5.35653497e-01 -6.17636436e-01 -7.84145968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3615 -1.5699 -1.9931 2.8793 -66.2544 -73.6222 -66.7356 -3.8722 1.3028 -8.4534 2.6163 -4.7514 2.1351 -3.8722 1.3028 -8.4534 -8.0564 -64.3244 27.3379 -19.2519 -16.3698 8.0881 -14.9720 -12.9531 -7.7264 -1.9397 -1392.4291 -901.5729 -566.7985 78.3401 136.3767 73.7935 129.6678 98.7834 153.1851 -346.5323 -311.3761 -229.2534 43.4502 29.6942 31.6512 0 -766.7715 4.673E-9 1.395E-5 1.9451765,-3.5325791,1.5874026,-2.878872,0.9685962,-6.2848775 C01 [X(C7H15O2P1)] -0.5356535 -0.6176364 -0.784146 @ -0.000002767 0.000061306 0.000051420 0.000039191 -0.000029479 -0.000011876 -0.000017694 -0.000017612 -0.000033905 -0.000011658 0.000014165 -0.000010000 -0.000027024 -0.000021573 0.000010312 0.000003176 -0.000006753 -0.000003498 0.000009917 0.000000997 0.000013125 0.000002957 -0.000000449 -0.000005399 0.000002462 -0.000009584 -0.000014002 0.000006234 -0.000012718 0.000003531 0.000002704 -0.000000857 0.000000803 0.000004675 0.000005471 0.000013289 0.000004234 0.000001506 0.000002519 -0.000007202 0.000000262 0.000009105 -0.000008611 0.000000398 0.000002191 -0.000007660 0.000007504 0.000000957 0.000007919 0.000001381 -0.000005302 -0.000001936 -0.000005344 -0.000010695 -0.000000445 -0.000002625 -0.000005725 -0.000003037 0.000005294 -0.000000941 -0.000003655 0.000003191 -0.000002165 0.000006093 0.000010584 -0.000007878 -0.000005883 0.000000057 0.000002781 0.000003618 -0.000003812 0.000000634 0.000004392 -0.000001312 0.000000719 147.047461 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000201552 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.047461 0 1 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23620.inp" -scrdir="/scratch/" chk=000201552-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 000201552 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000444 0.000083 0.090539 0.034520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.8302020373 138 312 138 44 44 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 0 147.047461 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755927 0.000000 1.606769 2.829521 0.000000 2.811023 1.501720 3.175251 0.000000 1.901597 2.877487 2.943193 3.927165 0.000000 1.865220 2.771359 2.953646 4.078426 3.028483 0.000000 3.838709 2.447804 4.347970 1.534130 4.329278 5.208094 0.000000 3.796027 2.443680 4.059199 1.534769 5.224081 4.553499 2.567199 0.000000 2.827610 3.555346 3.261555 4.105184 1.507521 4.369496 4.187127 5.586236 0.000000 3.897992 4.127567 4.428495 4.472174 2.534429 5.431946 4.064059 5.996349 1.357060 0.000000 2.738924 2.123430 2.530011 1.108682 3.907512 4.253248 2.186771 2.177239 3.852354 4.367802 0.000000 2.442559 3.766974 3.289750 4.894555 1.107896 3.069420 5.417102 6.102766 2.163962 3.270543 4.794062 0.000000 2.468748 2.872732 3.814333 4.056901 1.103330 3.235860 4.235344 5.289936 2.179452 2.693170 4.320650 1.800845 0.000000 2.467465 3.750102 3.253044 5.022462 3.247508 1.101897 6.136726 5.571310 4.587639 5.763438 5.045174 2.898690 3.604712 0.000000 2.443306 3.011050 3.158561 4.086855 3.980120 1.100880 5.397372 4.198071 5.202823 6.257880 4.261946 4.100616 4.210389 1.799200 0.000000 2.464710 2.864871 3.849609 4.314613 3.185292 1.101517 5.233162 4.763812 4.628292 5.504405 4.730243 3.298487 3.006359 1.808433 1.796515 0.000000 4.739864 3.421246 4.975234 2.179149 5.297782 6.160124 1.106156 2.832241 4.967241 4.754236 2.551799 6.376834 5.285733 7.083673 6.248772 6.259178 0.000000 3.727694 2.705861 4.254536 2.183044 3.754281 5.279652 1.103758 3.519394 3.345139 3.027183 2.513396 4.854377 3.687365 6.088577 5.669687 5.310487 1.793425 0.000000 4.298304 2.687579 5.096814 2.180385 4.698969 5.380044 1.104707 2.822231 4.770091 4.546204 3.103030 5.778825 4.348400 6.372111 5.571273 5.184867 1.793294 1.794165 0.000000 4.712249 3.419015 4.731831 2.181484 6.077294 5.606209 2.824056 1.106064 6.231976 6.531867 2.554577 6.992300 6.188566 6.592459 5.221323 5.861882 2.639148 3.833739 3.174610 0.000000 3.660291 2.710988 3.737175 2.183295 5.353659 4.144123 3.519019 1.103700 5.863739 6.490542 2.489867 6.086816 5.544736 5.097827 3.571889 4.519360 3.832383 4.349797 3.832988 1.791867 0.000000 4.242704 2.670245 4.833213 2.180020 5.539867 4.709743 2.833046 1.104629 6.055289 6.367013 3.094864 6.425293 5.390727 5.792684 4.363196 4.675511 3.207208 3.834549 2.639287 1.794159 1.793858 0.000000 3.086273 4.074901 2.958322 4.433163 2.217417 4.693351 4.689430 5.870609 1.098603 2.129755 3.906515 2.570012 3.132754 4.784474 5.431598 5.172312 5.326969 3.907192 5.440329 6.430608 6.031563 6.501884 0.000000 4.761354 4.965730 5.018672 5.048979 3.530355 6.401539 4.499173 6.576011 2.140929 1.095519 4.807467 4.185713 3.785408 6.710149 7.178915 6.547665 4.974866 3.414771 5.086253 6.963897 7.114425 7.030356 2.473213 0.000000 4.218922 4.141668 5.060622 4.604451 2.804198 5.553363 3.995488 6.061426 2.148585 1.097103 4.758622 3.593620 2.504675 5.973736 6.405164 5.407453 4.769152 2.994559 4.212616 6.643468 6.651388 6.244531 3.117661 1.868692 0.000000 C7H15O2P 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 0 147.047461 AuxInfo=1/0/N:10,7,8,6,9,5,4,3,2,1/E:(2,3)/CRV:1.3,5.3,8.1,10.4/rA:25P4OO1CCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s4;s5;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1783114 0.9025686 0.6163736 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= 4465 NPrTT= 21575 LenC2= 4279 LenP2D= 14107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.38D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -766.298990793038 -766.058656601745 0.240334191293 -766.450834837172 -0.392178235427 -766.642715967935 -0.191881130763 -766.742309641042 -0.099593673107 -766.769818755927 -0.027509114884 -766.771529720080 -0.001710964154 -766.771685571269 -0.000155851189 -766.771705001843 -0.000019430574 -766.771534009146 0.000170992697 -766.771530142401 0.000003866745 -766.771535016773 -0.000004874372 -766.771534984644 0.000000032130 -766.771535050087 -0.000000065444 -766.771535053121 -0.000000003034 -766.771535053369 -0.000000000248 -766.771535053377 -0.000000000008 -766.771535053388 -0.000000000011 -766.771535053 18 7.635137794178e+02 -3.135488370107e+03 9.393728535987e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 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= 5.30D-15 1.28D-09 XBig12= 1.61D+02 5.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 5.10D+01 1.89D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 1.23D-01 5.93D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 1.78D-05 5.37D-04. 35 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 1.12D-09 2.74D-06. 4 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 6.94D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.880 2.966 124.179 -0.894 -0.406 90.585 152.784 2.269 201.459 1.846 -13.018 185.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.400S Fri Nov 3 20:30:43 2017 -76.45311 -18.76596 -18.71974 -9.95007 -9.92397 -9.91923 -9.91298 -9.90241 -9.88081 -9.88025 -6.42621 -4.64380 -4.64175 -4.64058 -0.92080 -0.85308 -0.73277 -0.70328 -0.67480 -0.63704 -0.61625 -0.54265 -0.51121 -0.49154 -0.44621 -0.41715 -0.40439 -0.40358 -0.39310 -0.38338 -0.37964 -0.36684 -0.34511 -0.33927 -0.33665 -0.32709 -0.31654 -0.30674 -0.30344 -0.26617 -0.24290 -0.22463 -0.21962 -0.20703 -0.03997 -0.00358 0.02471 0.05294 0.06427 0.08360 0.09772 0.10989 0.11689 0.12062 0.12725 0.13175 0.13943 0.14867 0.15601 0.16094 0.17046 0.17517 0.18063 0.19083 0.19562 0.20083 0.21268 0.22635 0.24336 0.24750 0.25879 0.26923 0.27295 0.28072 0.29425 0.30433 0.32262 0.32401 0.33371 0.34863 0.35772 0.36910 0.38300 0.39440 0.41701 0.43379 0.44385 0.49736 0.50750 0.54587 0.56575 0.57655 0.58431 0.65543 0.69435 0.73502 0.77061 0.78518 0.80611 0.82354 0.84775 0.86840 0.92076 0.93792 0.95528 0.98153 1.00348 1.01516 1.04575 1.06253 1.06821 1.08609 1.10276 1.10731 1.12050 1.13170 1.15973 1.18704 1.22878 1.25678 1.29563 1.35615 1.45603 1.65895 4.72757 4.73833 4.80660 6.29799 22.38894 22.48249 22.56177 22.59602 22.63636 22.64419 22.68040 41.47017 41.52782 166.67361 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 O O C C C C C C C H H H H H H H H H H H H H H H 1.172437 -0.545538 -0.661013 0.036092 -0.788966 -0.893633 -0.673111 -0.661385 0.018824 -0.564904 0.240512 0.257476 0.266045 0.252689 0.279473 0.256102 0.202736 0.242558 0.216922 0.203380 0.228182 0.218538 0.253583 0.223755 0.219245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O C C C C C C C 1.172437 -0.545538 -0.661013 0.276604 -0.265445 -0.105368 -0.010896 -0.011285 0.272407 -0.121903 0.00000 2.40190383e-01 9.34094328e-02 -1.10316294e+00 1.06880305e+02 2.96587683e+00 1.24178632e+02 -8.93814862e-01 -4.05546606e-01 9.05850770e+01 -8.7517 -0.0010 -0.0005 0.0018 7.4141 12.4456 18.1155 44.8946 51.7531 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 16.9117 44.8092 51.6741 78.9283 128.5889 135.6332 150.1826 192.6420 194.8293 216.2666 233.3126 247.9440 331.1586 339.9188 375.7570 384.0478 397.0576 443.6135 558.7037 627.1765 699.7011 708.9017 832.6976 849.1994 909.9274 916.2006 924.9938 931.7315 934.1748 947.5488 951.9722 1002.1332 1021.1837 1085.1104 1105.5924 1155.9464 1179.3771 1200.4699 1232.2741 1294.9874 1326.5431 1330.8954 1347.4404 1375.3191 1389.1981 1404.3465 1429.3946 1432.8925 1442.1877 1455.7024 1464.9161 1468.1868 1483.9639 1654.8774 2981.6615 2985.7389 2993.5139 2994.3094 3014.5746 3078.0193 3082.2160 3085.6523 3090.5923 3091.7685 3097.0916 3120.7149 3134.9339 3139.9258 3201.0475 2.7772 3.4628 3.6453 2.6709 2.1282 1.3745 2.5210 3.1260 1.0596 3.1450 1.2666 2.3680 3.0305 3.0728 3.4681 2.9250 2.8917 2.6956 2.2174 3.5019 5.3128 2.1754 3.4590 1.6835 1.8529 2.3896 1.3293 1.7085 1.2901 1.4196 1.3915 1.2823 2.8286 1.5669 1.7420 2.1746 1.9718 1.4494 1.2674 1.2020 1.2573 1.1846 1.2949 1.2629 1.2236 1.0990 1.0728 1.1422 1.0486 1.0502 1.0474 1.0498 1.0486 4.5939 1.0351 1.0354 1.0618 1.0850 1.0317 1.0990 1.0994 1.0985 1.0642 1.0977 1.1004 1.0946 1.1021 1.1014 1.1146 0.0005 0.0041 0.0057 0.0098 0.0207 0.0149 0.0335 0.0684 0.0237 0.0867 0.0406 0.0858 0.1958 0.2092 0.2885 0.2542 0.2686 0.3125 0.4078 0.8116 1.5325 0.6441 1.4131 0.7153 0.9039 1.1819 0.6701 0.8739 0.6633 0.7510 0.7430 0.7587 1.7379 1.0870 1.2545 1.7120 1.6159 1.2307 1.1339 1.1876 1.3035 1.2363 1.3851 1.4074 1.3913 1.2770 1.2915 1.3818 1.2850 1.3112 1.3243 1.3332 1.3605 7.4125 5.4218 5.4384 5.6058 5.7318 5.5239 6.1346 6.1539 6.1625 5.9893 6.1821 6.2190 6.2808 6.3816 6.3979 6.7288 0.3841 0.7515 1.4607 1.8332 6.8163 2.3991 5.6038 0.4747 0.0302 6.0716 2.5558 4.6381 9.9554 1.3075 3.9108 8.0749 26.4758 6.1956 27.4994 50.5485 48.9071 4.3219 110.2928 44.3287 52.2207 87.6299 5.7604 2.6842 1.1343 4.8893 143.9394 20.7128 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