Gaussian 09 GINC-KIMIK2031 CBGUSER 000182625 EM64L-G09RevD.01 16-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 209.97542199999998 0 1 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13302.inp" -scrdir="/scratch/" chk=000182625.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 000182625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 31 16 16 16 16 16 16 16 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 11 11 11 12 12 12 4 5 8 10 6 7 9 10 10 18 19 20 21 22 11 12 13 14 15 16 17 1.653 1.6622 1.4754 1.8673 1.6428 1.666 1.4751 1.8766 1.4348 1.0132 0.9929 0.9915 0.9945 0.9934 1.527 1.5276 1.1197 1.1141 1.1009 1.1009 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 5 8 10 8 10 10 7 9 10 9 10 10 18 19 20 21 22 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 104.6745 111.9668 103.4262 113.2828 98.1601 123.1083 100.4528 116.1208 104.7279 113.4217 100.5769 118.9204 111.6964 116.5266 116.5494 117.0203 116.0867 127.7004 99.3431 111.0359 99.2021 108.0381 109.1846 113.404 110.4673 110.4125 107.2032 110.1022 104.8609 113.2928 110.8659 111.004 106.684 107.1381 107.5691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 18 18 18 1 1 1 2 2 2 3 3 3 10 10 10 13 13 13 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 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 19 19 19 20 20 20 2 3 11 2 3 11 2 3 11 21 21 21 22 22 22 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 -101.5281 21.5793 156.1525 104.1906 -18.0618 -149.5476 46.396 155.786 -89.3739 -60.902 48.4881 163.3281 174.3326 -76.2773 38.5627 85.3175 -37.41 -170.7081 -137.1139 -12.5161 115.5824 -17.9092 -127.3646 118.8782 85.9723 -23.4831 -137.2403 -149.6154 100.9292 -12.828 -68.1493 62.7316 175.5927 -61.0399 178.5932 63.0625 154.4414 34.0744 -81.4562 47.5007 -72.8662 171.6031 71.2779 -48.6303 -168.1279 -166.5224 73.5694 -45.9282 -52.9931 -172.9013 67.6011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24590 LenC2= 4717 LenP2D= 15178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00250 0.00347 0.00409 0.00475 0.00714 0.01139 0.02552 0.02891 0.03736 0.04883 0.04958 0.05469 0.05718 0.05929 0.06178 0.06630 0.06938 0.08878 0.10182 0.10693 0.11402 0.12243 0.12487 0.14255 0.15019 0.15397 0.15827 0.16010 0.16083 0.16236 0.16480 0.18142 0.18603 0.19914 0.21090 0.22156 0.24146 0.24753 0.30012 0.30307 0.31627 0.32161 0.32233 0.33557 0.33628 0.34159 0.34417 0.36846 0.40202 0.41448 0.45129 0.46845 0.48996 0.49183 0.49750 0.50995 0.62053 0.72701 0.85071 RFO step: Lambda=-1.83530631D-07. 1 2 3 0.00127495 0.00000232 0.00000000 0.00000229 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.36370 3.26209 3.01075 3.69545 3.22653 3.29691 2.99668 3.73674 2.68780 1.89810 1.86934 1.87307 1.93259 1.86568 2.90599 2.91722 2.09030 2.09328 2.08670 2.08233 2.08632 1.79882 1.92274 1.75416 2.00652 1.73975 2.19063 1.77250 2.02334 1.97649 2.02068 1.62698 1.99509 1.90411 2.00612 2.01064 1.96368 2.02929 1.95463 1.88388 1.91095 1.87819 1.90660 1.92949 1.97843 1.85908 1.90562 1.92677 1.93160 1.85711 1.95340 1.93010 1.90809 1.89243 1.88584 1.89250 -1.94930 0.20003 2.54271 1.81082 -0.28172 -2.67003 0.60383 2.66816 -1.51371 -1.23502 0.82931 2.93062 2.77273 -1.44613 0.65519 -2.07921 1.99845 -0.35764 -0.67354 1.53373 -2.67223 -0.12448 -2.19218 1.99557 1.69129 -0.37641 -2.47184 -2.49364 1.72185 -0.37359 -1.52644 0.58622 2.66710 -1.22255 2.93829 0.93948 2.91434 0.79200 -1.20682 0.85072 -1.27162 3.01275 1.11586 -0.99612 -3.07859 -3.08334 1.08786 -0.99461 -1.03191 3.13929 1.05682 -0.00022 0.00008 0.00010 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00032 0.00022 -0.00053 0.00004 -0.00016 0.00018 -0.00018 0.00005 -0.00003 0.00001 0.00003 -0.00025 0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00051 0.00020 0.00004 -0.00013 -0.00026 0.00048 -0.00008 -0.00042 -0.00001 0.00019 0.00007 0.00033 -0.00014 0.00010 -0.00044 0.00007 -0.00012 0.00003 -0.00011 0.00028 0.00016 -0.00023 -0.00013 -0.00007 -0.00001 -0.00006 -0.00002 0.00017 -0.00001 0.00012 -0.00005 0.00006 -0.00009 -0.00003 -0.00002 -0.00254 -0.00290 -0.00216 0.00331 0.00348 0.00317 0.00020 0.00034 0.00028 0.00078 0.00092 0.00086 0.00085 0.00100 0.00093 -0.00090 -0.00082 -0.00086 -0.00117 -0.00165 -0.00116 0.00066 0.00068 0.00088 0.00060 0.00062 0.00082 0.00097 0.00098 0.00118 -0.00013 -0.00006 -0.00032 0.00047 0.00054 0.00059 0.00040 0.00047 0.00052 0.00043 0.00050 0.00055 -0.00031 -0.00025 -0.00023 -0.00038 -0.00033 -0.00031 -0.00030 -0.00024 -0.00023 -0.00024 -0.00004 -0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00004 0.00010 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00008 -0.00004 0.00009 0.00008 -0.00004 0.00003 0.00016 0.00000 -0.00015 -0.00013 0.00002 0.00025 0.00018 0.00007 0.00007 0.00032 0.00007 -0.00004 -0.00011 0.00006 -0.00012 0.00014 -0.00002 0.00005 0.00007 0.00004 -0.00006 -0.00007 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00016 0.00022 0.00010 0.00060 0.00066 0.00057 -0.00027 -0.00018 -0.00009 -0.00025 -0.00016 -0.00007 -0.00044 -0.00035 -0.00026 0.00059 0.00067 0.00046 -0.00381 -0.00368 -0.00378 0.00025 0.00022 0.00008 0.00022 0.00019 0.00005 -0.00002 -0.00005 -0.00019 -0.00084 -0.00075 -0.00077 0.00000 -0.00007 -0.00004 0.00005 -0.00002 0.00001 -0.00003 -0.00010 -0.00007 0.00046 0.00043 0.00044 0.00053 0.00050 0.00051 0.00043 0.00039 0.00041 -0.00095 0.00029 0.00020 -0.00048 0.00005 -0.00016 0.00013 -0.00022 0.00015 0.00003 0.00000 0.00003 -0.00024 0.00004 0.00017 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00054 0.00012 0.00001 -0.00004 -0.00018 0.00044 -0.00005 -0.00026 -0.00002 0.00004 -0.00006 0.00035 0.00011 0.00029 -0.00037 0.00014 0.00020 0.00010 -0.00015 0.00017 0.00021 -0.00035 0.00001 -0.00009 0.00003 0.00001 0.00002 0.00010 -0.00008 0.00009 -0.00003 0.00006 -0.00005 -0.00003 -0.00004 -0.00238 -0.00268 -0.00206 0.00391 0.00414 0.00374 -0.00007 0.00016 0.00018 0.00053 0.00076 0.00078 0.00042 0.00064 0.00067 -0.00031 -0.00016 -0.00041 -0.00499 -0.00533 -0.00495 0.00091 0.00090 0.00096 0.00082 0.00081 0.00086 0.00094 0.00093 0.00099 -0.00097 -0.00081 -0.00110 0.00046 0.00047 0.00054 0.00045 0.00046 0.00053 0.00039 0.00040 0.00047 0.00015 0.00018 0.00021 0.00015 0.00017 0.00020 0.00012 0.00015 0.00018 3.36274 3.26238 3.01094 3.69496 3.22658 3.29675 2.99681 3.73653 2.68795 1.89813 1.86934 1.87310 1.93235 1.86572 2.90616 2.91717 2.09028 2.09329 2.08671 2.08233 2.08631 1.79828 1.92286 1.75417 2.00648 1.73958 2.19107 1.77244 2.02308 1.97648 2.02072 1.62692 1.99545 1.90422 2.00641 2.01028 1.96383 2.02949 1.95473 1.88373 1.91112 1.87841 1.90625 1.92950 1.97834 1.85911 1.90563 1.92679 1.93170 1.85703 1.95348 1.93007 1.90815 1.89238 1.88581 1.89246 -1.95168 0.19735 2.54065 1.81473 -0.27757 -2.66629 0.60377 2.66832 -1.51352 -1.23449 0.83007 2.93141 2.77315 -1.44548 0.65586 -2.07952 1.99829 -0.35804 -0.67852 1.52840 -2.67718 -0.12357 -2.19128 1.99653 1.69211 -0.37560 -2.47098 -2.49269 1.72278 -0.37260 -1.52742 0.58541 2.66600 -1.22209 2.93876 0.94002 2.91479 0.79245 -1.20629 0.85112 -1.27122 3.01322 1.11602 -0.99594 -3.07838 -3.08319 1.08803 -0.99441 -1.03179 3.13944 1.05700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000029 0.006515 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 11 11 11 12 12 12 4 5 8 10 6 7 9 10 10 18 19 20 21 22 11 12 13 14 15 16 17 1.78 1.7262 1.5932 1.9555 1.7074 1.7446 1.5858 1.9774 1.4223 1.0044 0.9892 0.9912 1.0227 0.9873 1.5378 1.5437 1.1061 1.1077 1.1042 1.1019 1.104 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 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 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 5 8 10 8 10 10 7 9 10 9 10 10 18 19 20 21 22 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 103.0646 110.1648 100.5061 114.9653 99.6805 125.5141 101.5566 115.9286 113.2446 115.7766 93.2191 114.3104 109.0976 114.9422 115.2014 112.5106 116.2698 111.9919 107.9381 109.4893 107.6126 109.2399 110.5514 113.3558 106.5174 109.1838 110.396 110.6724 106.4047 111.9213 110.5865 109.3254 108.4284 108.0509 108.4321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 1 1 1 2 2 2 3 3 3 10 10 10 13 13 13 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 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 19 19 19 20 20 20 2 3 11 2 3 11 2 3 11 21 21 21 22 22 22 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 -111.6867 11.4606 145.6864 103.7525 -16.1411 -152.9814 34.5972 152.8745 -86.7292 -70.7614 47.5159 167.9123 158.8658 -82.8569 37.5394 -119.1302 114.5025 -20.4911 -38.5909 87.8762 -153.1078 -7.1323 -125.6027 114.3377 96.904 -21.5664 -141.626 -142.8749 98.6546 -21.405 -87.4588 33.588 152.8135 -70.0468 168.3518 53.8281 166.9794 45.378 -69.1457 48.7429 -72.8584 172.6178 63.9343 -57.0736 -176.3903 -176.6624 62.3298 -56.987 -59.1242 179.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.97542199999998 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360682 0.000000 2.532842 2.538051 0.000000 1.653002 3.612194 3.861611 0.000000 1.662154 3.619862 2.661057 2.624353 0.000000 3.470900 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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 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 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 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 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 0.74224 1.22733 0.95336 1.02762 1.05090 0.12234 1.83575 1.83038 1.82851 0.16375 0.16553 0.16631 0.62625 0.56991 0.54140 0.17334 0.33463 0.29681 0.74223 1.22733 0.95328 1.02766 1.04957 0.10623 1.83500 1.83141 1.82864 0.16367 0.16545 0.16634 0.62960 0.57274 0.54078 0.32332 0.17391 0.30433 1.13230 0.85950 0.93523 0.93482 1.33034 1.14152 0.98071 0.51639 0.37785 0.24492 1.13227 0.85957 0.93010 0.94970 1.15277 1.26220 1.06227 0.42704 0.52534 0.35556 1.13224 0.85963 0.92478 0.95089 1.15566 1.12116 1.20706 0.46093 0.40960 0.47973 1.13226 0.85956 0.93147 0.94699 1.12300 1.17283 1.18372 0.39740 0.45736 0.44646 1.13225 0.85961 0.92661 0.94527 1.19280 1.19733 1.09137 0.46973 0.50422 0.37665 1.13251 0.85915 0.95586 0.98477 1.02199 1.18128 1.20180 0.32259 0.46888 0.47075 1.13252 0.85914 0.95687 0.98311 1.11853 1.10696 1.17737 0.41028 0.38320 0.46322 1.17441 0.81388 0.69767 0.85331 0.87775 0.94675 0.73687 0.21998 0.22921 0.00593 1.17425 0.81423 0.72095 0.61902 0.92504 0.82699 0.92147 0.12801 0.06047 0.18219 1.17417 0.81437 0.72023 0.70207 0.89159 0.91619 0.92463 0.16257 0.19263 0.20997 0.50207 0.23297 0.50505 0.25153 0.50778 0.22690 0.50708 0.23707 0.51390 0.26945 0.45016 0.12496 0.46615 0.13737 0.46309 0.13113 0.46391 0.13249 0.46238 0.13009 -0.5143 2.3907 -0.2178 2.4550 -86.3119 -82.9674 -78.4893 0.3853 5.5637 0.5259 -3.7224 -0.3779 4.1003 0.3853 5.5637 0.5259 -47.3627 -10.8729 -51.2205 35.0242 41.1693 -17.2776 -0.7179 10.9187 -18.8448 -11.0347 -1619.9394 -835.8766 -442.4012 -83.6189 32.2719 24.4105 -52.2978 39.4483 -28.7100 -370.4215 -240.2090 -207.6506 43.7971 -9.7525 7.3294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.97542199999998 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260426 0.000000 2.749627 2.763171 0.000000 1.779992 3.204039 4.061791 0.000000 1.726225 3.622058 2.969776 2.745427 0.000000 3.398845 1.707406 4.033793 2.558796 3.552623 0.000000 3.868392 1.744648 2.599717 4.260382 3.466545 2.674428 0.000000 1.593218 4.753397 3.754059 2.768016 2.799963 4.904235 5.385477 0.000000 4.567458 1.585773 3.726007 4.372065 5.169192 2.792432 2.822175 5.904330 0.000000 1.955545 1.977399 1.422321 2.874357 2.817676 3.080624 2.709493 3.159468 3.001099 0.000000 2.862782 2.877310 2.433805 3.560450 4.175257 4.052080 3.971759 3.510249 3.182774 1.537782 0.000000 3.387660 4.300876 2.882796 4.505778 4.698387 5.453285 5.092475 3.393075 4.652617 2.574895 1.543724 0.000000 3.824412 2.845707 2.756022 4.367249 4.947598 4.276622 3.914770 4.604388 2.628775 2.134367 1.106137 2.190164 0.000000 2.956409 3.115949 3.375942 3.140317 4.487711 3.917329 4.532980 3.495609 3.321746 2.170551 1.107714 2.194871 1.772755 0.000000 2.997377 4.764027 3.263324 4.221265 4.381263 5.652535 5.531982 2.540701 5.364257 2.890314 2.207988 1.104235 3.118870 2.557801 0.000000 3.818143 4.549821 2.549614 5.171402 4.798842 5.868200 4.981239 3.907129 4.936117 2.815987 2.189422 1.101921 2.552002 3.109527 1.789653 0.000000 4.354644 5.032294 3.891028 5.263598 5.762767 6.201018 5.969001 4.223666 5.090586 3.515435 2.174856 1.104030 2.499685 2.527533 1.787101 1.789529 0.000000 3.121448 2.644181 1.004433 4.268717 2.812435 3.796844 1.877385 4.327176 3.758489 1.991662 3.263947 3.879714 3.465457 4.114186 4.223163 3.527900 4.877107 0.000000 2.373180 4.158106 4.909129 0.989214 3.382491 3.402726 5.246661 2.820344 5.222441 3.724513 4.195623 4.970885 5.068571 3.613866 4.524830 5.733534 5.635928 5.181402 0.000000 2.327962 4.610688 3.747154 3.325045 0.991186 4.424470 4.378993 2.891084 6.157406 3.706309 4.966127 5.285296 5.809185 5.249719 4.801749 5.357677 6.345829 3.611751 3.741810 0.000000 2.821920 2.301771 4.163050 1.617814 3.205683 1.022684 3.373632 4.195543 3.441100 3.044410 3.937450 5.228472 4.397120 3.632716 5.246705 5.767625 5.978197 4.085000 2.396406 3.984271 0.000000 4.538538 2.354405 3.547272 4.700063 3.904047 2.763306 0.987278 6.094997 3.312561 3.613239 4.891516 6.059229 4.817899 5.357584 6.461826 5.965633 6.932154 2.739192 5.660573 4.746741 3.582611 0.000000 0.9120399 0.6208580 0.5112683 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24590 LenC2= 4706 LenP2D= 15024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1327.67637799255 -1327.43182977029 0.244548222268 -1328.06218746515 -0.630357694862 -1328.24187377067 -0.179686305526 -1328.40102061902 -0.159146848345 -1328.41556009899 -0.014539479967 -1328.41717642840 -0.001616329412 -1328.41720880745 -0.000032379055 -1328.41721555866 -0.000006751207 -1328.41721647226 -0.000000913602 -1328.41711089307 0.000105579194 -1328.41711127717 -0.000000384102 -1328.41711109587 0.000000181297 -1328.41711136478 -0.000000268905 -1328.41711137270 -0.000000007923 -1328.41711137307 -0.000000000376 -1328.41711137314 -0.000000000069 -1328.41711137314 0.000000000007 -1328.41711137314 0.000000000000 -1328.41711137 19 1.324997610731e+03 -5.415663833152e+03 1.626318032306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02328161e-01 9.40564895e-01 -8.57083432e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.102930888 0.018624878 0.026772094 0.069914994 0.070652831 -0.001793143 0.009096245 -0.009176102 -0.040203286 -0.003147735 0.010888073 0.040658720 -0.005407811 0.030431362 -0.025604520 -0.006110043 0.028491370 0.030800669 -0.021037232 0.017427304 -0.034313328 0.124229754 -0.039525434 -0.019513303 -0.076849335 -0.103332901 0.024658744 0.002454679 -0.002747886 -0.010054811 -0.005742125 -0.018779593 0.007288918 0.012308516 -0.000318231 -0.006953214 0.002588156 0.009819197 0.000579899 -0.001005558 0.004052822 -0.003633172 0.000344527 0.001543396 0.001133219 -0.001599668 -0.000386083 -0.001097975 -0.002131925 -0.005841557 0.002684284 0.002509594 -0.012595220 0.008666635 -0.003577471 -0.001009994 -0.001556769 -0.004047052 -0.001249744 0.000930689 0.005799140 0.000296810 -0.001756252 0.004341239 0.002734704 0.002305900 0.124229754 0.031692404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1328.48502553236 -1328.48505247143 -0.000026939070 -1328.48505186117 0.000000610253 -1328.48505280690 -0.000000945729 -1328.48505284735 -0.000000040445 -1328.48505290299 -0.000000055642 -1328.48505290496 -0.000000001973 -1328.48505290505 -0.000000000085 -1328.48505290507 -0.000000000018 -1328.48505290505 0.000000000020 -1328.48505291 10 1.323590343081e+03 -5.354131491499e+03 1.596059844763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -76.524090 -76.512214 -18.834314 -18.822555 -18.811596 -18.806697 -18.791926 -18.778749 -18.758307 -10.033790 -9.928753 -9.890608 -6.494800 -6.482805 -4.712063 -4.711651 -4.708646 -4.699880 -4.699179 -4.697368 -1.005956 -0.991655 -0.976377 -0.964784 -0.937908 -0.908528 -0.891218 -0.745147 -0.666120 -0.619951 -0.594500 -0.553542 -0.528772 -0.516543 -0.493957 -0.475311 -0.441199 -0.418750 -0.409609 -0.395257 -0.379927 -0.367208 -0.359730 -0.354522 -0.348870 -0.333735 -0.329991 -0.318135 -0.312308 -0.307342 -0.301117 -0.286170 -0.285475 -0.272570 -0.261640 -0.250988 -0.240681 -0.086197 -0.062940 -0.047983 -0.031192 -0.019999 0.032497 0.038446 0.040855 0.056238 0.059816 0.070622 0.082167 0.121761 0.128208 0.141210 0.153584 0.161704 0.172657 0.178087 0.198047 0.205656 0.268210 0.277725 0.301646 0.322130 0.343037 0.351337 0.367966 0.382052 0.409956 0.419131 0.426326 0.439975 0.451887 0.470021 0.485422 0.522955 0.554528 0.576925 0.589171 0.607242 0.627327 0.636138 0.643239 0.656242 0.684392 0.698095 0.705751 0.738455 0.749852 0.758609 0.770772 0.793807 0.814767 0.820041 0.824402 0.854048 0.879419 0.886189 0.895551 0.918125 0.965618 0.984387 1.000624 1.025041 1.079044 1.096286 1.103200 1.121487 1.174308 1.217026 1.275804 1.325088 1.379972 1.472233 1.523397 1.625042 1.663423 1.701816 4.592472 4.615184 4.634932 4.648349 4.702511 4.710523 6.119476 6.228630 22.463755 22.580848 22.639611 41.347921 41.383581 41.434296 41.471417 41.480409 41.495563 41.500133 166.455591 166.590081 106.132784 106.133120 29.118752 29.117822 29.118495 29.116885 29.117035 29.118704 29.118601 15.959291 15.957108 15.956889 15.606976 15.607273 14.674435 14.670874 14.675347 14.674353 14.671129 14.676074 2.452451 2.550993 2.616929 2.747054 2.780158 2.868665 2.848994 1.596594 1.774907 2.130989 1.905072 1.631778 1.870743 1.990719 1.701777 1.910744 2.144936 1.450373 2.344245 1.336737 2.210094 2.186343 2.285965 1.804257 2.010191 1.768523 1.694634 1.528168 2.010743 2.297820 2.176951 2.283015 2.311155 2.343985 2.228409 2.371869 2.406245 3.032584 2.942008 2.530726 2.501613 2.480002 2.015579 2.164053 1.938258 1.911646 1.934458 2.415247 1.968238 1.397258 1.497869 1.921258 1.546513 1.379314 1.240107 2.115694 1.379720 1.510667 1.575323 1.621827 1.531335 1.680042 2.432964 2.175388 2.519827 2.088480 2.826559 2.496025 2.558509 2.655067 2.518162 2.411384 2.151044 2.282258 2.513127 2.442122 2.610393 2.583540 2.597886 2.428768 2.547956 2.556282 2.552726 2.696644 2.664198 2.757445 2.804429 2.638273 2.917538 2.960943 3.160339 2.926297 2.880799 2.678944 2.787872 2.786419 2.634350 2.954889 3.119798 3.114127 2.810831 2.984063 2.577929 2.622207 3.101670 2.691506 2.810736 2.862436 3.672234 4.229825 4.455169 5.029548 4.995437 5.106749 4.963202 5.087051 11.470697 11.468900 11.499347 11.503737 11.508772 11.525678 25.365416 25.414290 57.411412 57.400170 57.377932 105.857453 105.856308 105.849842 105.850369 105.848028 105.847784 105.847185 431.296413 431.446219 1.323590343081D+03 PT4312.100S 2017-10-16T22:43:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P O O O O O O O C C C 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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 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 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 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 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 0.74237 1.22712 0.95614 1.02542 1.05857 0.30664 1.83221 1.82895 1.82571 0.16397 0.16603 0.16729 0.59667 0.54401 0.49616 0.12635 0.35379 0.31514 0.74229 1.22726 0.95444 1.02738 1.03903 0.26301 1.83192 1.83004 1.82693 0.16485 0.16492 0.16659 0.58667 0.56601 0.51729 0.30435 0.18317 0.28681 1.13233 0.85944 0.94324 0.92696 1.24409 1.22924 0.97148 0.44326 0.41799 0.21846 1.13230 0.85968 0.92231 0.94592 1.13724 1.28430 1.03299 0.51170 0.57781 0.37024 1.13237 0.85951 0.93715 0.95433 1.14984 1.08343 1.20280 0.45870 0.38725 0.50233 1.13236 0.85949 0.93661 0.95313 1.16391 1.10901 1.16545 0.46095 0.45474 0.44200 1.13229 0.85965 0.92617 0.94770 1.17931 1.16761 1.10684 0.48893 0.45523 0.47475 1.13275 0.85899 0.97048 1.00401 0.93984 1.18476 1.17827 0.33794 0.49743 0.49093 1.13275 0.85900 0.97111 1.00641 1.10883 1.03050 1.16397 0.43727 0.39053 0.46950 1.17462 0.81386 0.70469 0.84174 0.82555 0.89411 0.75074 0.23397 0.22763 0.03144 1.17427 0.81422 0.72432 0.61930 0.92157 0.83006 0.91456 0.11984 0.06031 0.16822 1.17421 0.81437 0.72127 0.70577 0.87178 0.91571 0.92925 0.14535 0.19915 0.20799 0.50459 0.21677 0.50877 0.26332 0.50715 0.24133 0.50747 0.24139 0.50955 0.26852 0.45233 0.11735 0.45977 0.11895 0.46578 0.13209 0.43321 0.11563 0.46235 0.11833 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 P P O O O O O O O C C C H H H H H H H H H H 1.267469 1.317039 -0.386478 -0.774469 -0.667705 -0.677640 -0.738466 -0.595393 -0.569864 -0.498354 -0.346677 -0.684848 0.278647 0.227916 0.251516 0.251146 0.221937 0.430323 0.421282 0.402137 0.451160 0.419322 0.00000 8.75317343e-01 1.42033939e+00 1.01678854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2248 3.6101 0.2584 4.2485 -101.5863 -79.0493 -81.5164 -3.1277 8.7830 -0.8176 -14.2024 8.3347 5.8676 -3.1277 8.7830 -0.8176 0.8809 4.4696 -29.2632 38.0072 30.0827 -49.0747 23.6694 15.1303 -20.4328 5.0899 -1681.9105 -884.9667 -468.6119 -101.3341 53.2867 33.0622 -73.4593 48.8343 -23.3533 -389.2282 -350.1836 -227.8187 -42.3335 21.8900 16.3171 0 -1328.4850529 6.131E-9 5.062E-5 -10.5591001,6.1966577,4.3624424,-2.3253476,6.5299746,-0.607877 C01 [X(C3H10O7P2)] 0.8753173 1.4203394 0.1016789 @ -0.000148386 -0.000087115 0.000172165 0.000079964 -0.000064669 -0.000043214 0.000044079 0.000017790 0.000010134 0.000102571 -0.000050371 -0.000204776 -0.000082702 0.000077508 -0.000003681 -0.000002140 0.000051840 0.000011832 0.000021702 0.000010463 0.000035116 0.000095516 0.000021283 0.000031420 -0.000030718 -0.000032723 0.000007706 -0.000011461 0.000057315 -0.000000230 -0.000008333 -0.000025530 0.000017095 -0.000012126 0.000014066 0.000009786 -0.000001861 0.000002141 0.000005694 -0.000007672 0.000001563 0.000003443 0.000006312 -0.000004103 -0.000001125 0.000005184 0.000000139 0.000001533 0.000004565 0.000004187 -0.000006365 -0.000021786 0.000001962 -0.000014231 -0.000012180 0.000002037 0.000018147 0.000027256 -0.000016391 -0.000024407 -0.000011420 0.000003801 -0.000014692 -0.000036364 0.000014808 -0.000011348 209.97542199999998 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182625 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C3H10O7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.97542199999998 0 1 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14781.inp" -scrdir="/scratch/" chk=000182625-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 000182625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 31 16 16 16 16 16 16 16 12 12 12 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 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 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 (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| 0.000323 0.000102 0.105657 0.036646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.472305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.9962678615 156 352 156 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.97542199999998 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260427 0.000000 2.749627 2.763172 0.000000 1.779992 3.204039 4.061791 0.000000 1.726224 3.622058 2.969775 2.745427 0.000000 3.398845 1.707405 4.033793 2.558796 3.552622 0.000000 3.868392 1.744648 2.599716 4.260382 3.466544 2.674428 0.000000 1.593218 4.753398 3.754059 2.768016 2.799963 4.904235 5.385477 0.000000 4.567459 1.585774 3.726007 4.372066 5.169192 2.792432 2.822176 5.904331 0.000000 1.955546 1.977398 1.422321 2.874357 2.817675 3.080623 2.709492 3.159469 3.001099 0.000000 2.862782 2.877311 2.433805 3.560450 4.175257 4.052080 3.971759 3.510248 3.182774 1.537782 0.000000 3.387661 4.300877 2.882796 4.505778 4.698386 5.453285 5.092474 3.393076 4.652617 2.574895 1.543724 0.000000 3.824412 2.845708 2.756021 4.367249 4.947598 4.276622 3.914770 4.604389 2.628775 2.134367 1.106137 2.190164 0.000000 2.956410 3.115949 3.375941 3.140318 4.487710 3.917328 4.532980 3.495609 3.321747 2.170551 1.107714 2.194871 1.772755 0.000000 2.997377 4.764027 3.263324 4.221265 4.381263 5.652535 5.531982 2.540701 5.364257 2.890314 2.207988 1.104235 3.118869 2.557800 0.000000 3.818143 4.549821 2.549614 5.171402 4.798841 5.868199 4.981238 3.907130 4.936117 2.815987 2.189421 1.101920 2.552001 3.109527 1.789653 0.000000 4.354645 5.032295 3.891028 5.263598 5.762767 6.201018 5.969000 4.223666 5.090586 3.515435 2.174856 1.104031 2.499685 2.527533 1.787101 1.789528 0.000000 3.121448 2.644181 1.004433 4.268717 2.812434 3.796843 1.877384 4.327176 3.758489 1.991661 3.263947 3.879713 3.465457 4.114186 4.223163 3.527900 4.877106 0.000000 2.373181 4.158106 4.909129 0.989214 3.382491 3.402726 5.246661 2.820344 5.222442 3.724513 4.195623 4.970886 5.068572 3.613867 4.524831 5.733534 5.635929 5.181402 0.000000 2.327962 4.610688 3.747154 3.325045 0.991187 4.424470 4.378992 2.891085 6.157406 3.706309 4.966126 5.285296 5.809185 5.249719 4.801750 5.357677 6.345829 3.611750 3.741811 0.000000 2.821921 2.301771 4.163050 1.617815 3.205683 1.022683 3.373632 4.195544 3.441100 3.044409 3.937450 5.228472 4.397121 3.632716 5.246705 5.767625 5.978197 4.084999 2.396407 3.984271 0.000000 4.538538 2.354405 3.547272 4.700064 3.904047 2.763306 0.987278 6.094997 3.312562 3.613239 4.891516 6.059229 4.817899 5.357584 6.461826 5.965633 6.932154 2.739192 5.660573 4.746741 3.582611 0.000000 C3H10O7P2 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 0 209.97542199999998 AuxInfo=1/0/N:12,11,10,3,4,5,8,6,7,9,1,2/E:(5,6,8,9)(7,10)(11,12)/CRV:7.1,10.1,11.4,12.4/rA:22P4P4OOOOOO1O1CCCHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s2;s1s2s3;s10;s11;s11;s11;s12;s12;s12;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9120399 0.6208580 0.5112683 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= 5050 NPrTT= 24590 LenC2= 4706 LenP2D= 15024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1327.70014949901 -1326.61475176447 1.085397734541 -1327.71664911596 -1.101897351488 -1328.32774820743 -0.611099091474 -1328.44892200114 -0.121173793707 -1328.47926664138 -0.030344640237 -1328.48323131608 -0.003964674699 -1328.48462523084 -0.001393914762 -1328.48487397468 -0.000248743844 -1328.48490463110 -0.000030656417 -1328.48490944170 -0.000004810597 -1328.48501605601 -0.000106614310 -1328.48501540327 0.000000652733 -1328.48501637761 -0.000000974341 -1328.48501655089 -0.000000173272 -1328.48501662530 -0.000000074415 -1328.48501662669 -0.000000001394 -1328.48501662690 -0.000000000205 -1328.48501662690 -0.000000000004 -1328.48501662692 -0.000000000012 -1328.48501663 20 1.323590541995e+03 -5.354132085607e+03 1.596060259123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.18D-15 1.45D-09 XBig12= 2.23D+02 6.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.18D-15 1.45D-09 XBig12= 1.31D+02 2.29D+00. 66 vectors produced by pass 2 Test12= 8.18D-15 1.45D-09 XBig12= 2.78D-01 8.36D-02. 66 vectors produced by pass 3 Test12= 8.18D-15 1.45D-09 XBig12= 1.35D-04 1.42D-03. 49 vectors produced by pass 4 Test12= 8.18D-15 1.45D-09 XBig12= 2.39D-08 1.25D-05. 9 vectors produced by pass 5 Test12= 8.18D-15 1.45D-09 XBig12= 2.43D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.45D-09 XBig12= 7.91D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.760 -0.192 103.960 -0.218 -2.190 91.496 242.891 -6.929 191.522 6.221 -2.982 184.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.300S 2017-10-16T22:46:54.000+02:00 -76.52409 -76.51219 -18.83431 -18.82254 -18.81159 -18.80670 -18.79191 -18.77874 -18.75828 -10.03380 -9.92877 -9.89063 -6.49480 -6.48279 -4.71206 -4.71165 -4.70865 -4.69986 -4.69916 -4.69735 -1.00595 -0.99165 -0.97637 -0.96478 -0.93790 -0.90852 -0.89120 -0.74516 -0.66613 -0.61995 -0.59450 -0.55355 -0.52877 -0.51654 -0.49396 -0.47531 -0.44119 -0.41876 -0.40960 -0.39526 -0.37992 -0.36720 -0.35972 -0.35453 -0.34887 -0.33374 -0.32999 -0.31814 -0.31231 -0.30734 -0.30111 -0.28616 -0.28547 -0.27256 -0.26164 -0.25097 -0.24068 -0.08619 -0.06293 -0.04798 -0.03117 -0.01999 0.03250 0.03844 0.04086 0.05623 0.05984 0.07065 0.08217 0.12176 0.12820 0.14121 0.15357 0.16169 0.17264 0.17809 0.19804 0.20565 0.26821 0.27772 0.30162 0.32210 0.34304 0.35139 0.36793 0.38203 0.41000 0.41913 0.42634 0.44001 0.45195 0.47002 0.48540 0.52296 0.55453 0.57693 0.58919 0.60726 0.62733 0.63616 0.64323 0.65624 0.68444 0.69811 0.70576 0.73844 0.74986 0.75862 0.77078 0.79382 0.81477 0.82005 0.82440 0.85408 0.87943 0.88618 0.89554 0.91814 0.96562 0.98438 1.00064 1.02507 1.07902 1.09627 1.10322 1.12149 1.17431 1.21702 1.27581 1.32510 1.37998 1.47222 1.52342 1.62504 1.66342 1.70183 4.59247 4.61516 4.63492 4.64835 4.70254 4.71053 6.11949 6.22863 22.46374 22.58083 22.63960 41.34793 41.38359 41.43431 41.47144 41.48041 41.49557 41.50014 166.45560 166.59009 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 P P O O O O O O O C C C H H H H H H H H H H 1.267384 1.317480 -0.386432 -0.774448 -0.667700 -0.677690 -0.738539 -0.595407 -0.569984 -0.498467 -0.346708 -0.684969 0.278649 0.227955 0.251534 0.251191 0.221973 0.430322 0.421278 0.402127 0.451128 0.419321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P P O O O O O O O C C C 1.267384 1.317480 0.043890 -0.353169 -0.265573 -0.226561 -0.319218 -0.595407 -0.569984 -0.498467 0.159896 0.039728 0.00000 9.60655545e-01 -1.34316760e+00 2.56979018e-01 1.20760460e+02 -1.91990365e-01 1.03960152e+02 -2.18112320e-01 -2.18972638e+00 9.14959864e+01 -10.3935 -3.2902 -0.0026 -0.0024 -0.0008 16.9209 23.3945 54.0577 89.7982 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 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