Gaussian 09 GINC-KIMIK2032 CBGUSER 000036704 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.03496099999995 0 1 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21497.inp" -scrdir="/scratch/" chk=000036704.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036704 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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 3 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 2 3 4 7 8 9 10 25 10 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 1.6187 1.6188 1.5019 1.7827 1.4165 1.4166 1.3554 0.9811 1.2241 1.5001 1.095 1.0936 1.5139 1.0928 1.0939 1.5138 1.0931 1.0943 1.0936 1.095 1.095 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 10 1 1 1 10 10 13 2 2 2 11 11 15 3 3 3 12 12 17 5 5 6 8 8 8 19 19 20 9 9 9 22 22 23 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 7 4 7 7 8 9 25 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 103.7914 113.4819 105.2959 114.4444 105.0197 113.7699 120.9047 119.0564 111.9359 114.5085 108.307 110.6276 106.4949 108.5717 108.0768 109.0087 109.9204 109.572 109.3505 110.0132 108.9652 109.01 109.943 109.2673 109.2183 110.4202 108.9724 123.3535 112.6585 123.9634 110.9481 110.6078 110.6143 108.8306 108.8347 106.8918 110.952 110.6055 110.6172 108.8309 108.8447 106.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 25 25 1 1 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 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 8 8 8 9 9 9 10 13 14 10 13 14 10 13 14 11 15 16 12 17 18 6 7 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -50.1032 -174.9376 60.0039 170.3079 -65.4796 59.9975 64.8821 -176.464 -58.185 174.1064 -67.2396 51.0393 -59.9962 58.6577 176.9366 -179.9998 -60.1581 59.559 -179.9967 -60.3023 59.2493 -0.6634 -178.9232 178.3377 0.0902 58.666 -119.5815 -57.494 124.2585 -179.9882 -59.1112 59.1253 59.8182 -179.3048 -61.0683 -59.8187 61.0583 179.2948 -179.984 -59.1057 59.1123 59.8736 -179.248 -61.0301 -59.9392 60.9391 179.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 5253 NPrTT= 25941 LenC2= 4905 LenP2D= 15952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.45D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00199 0.00244 0.00581 0.00596 0.00859 0.01371 0.02161 0.02305 0.04362 0.05093 0.05391 0.05626 0.05731 0.05738 0.05749 0.05794 0.05832 0.05833 0.06024 0.07394 0.08536 0.10184 0.11002 0.11517 0.13183 0.13416 0.13648 0.13820 0.14507 0.15844 0.15918 0.16020 0.16047 0.16116 0.16237 0.16320 0.18934 0.20070 0.21621 0.23199 0.24097 0.25310 0.25626 0.26343 0.27110 0.31040 0.32003 0.32978 0.34240 0.34250 0.34258 0.34284 0.34326 0.34335 0.34415 0.34445 0.34483 0.34617 0.34690 0.35450 0.38438 0.42778 0.43084 0.48216 0.51709 0.53319 0.61828 0.94978 RFO step: Lambda=-8.74234893D-08. 1 2 3 0.00204233 0.00000203 0.00000000 0.00000102 0.00000003 0.00000003 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 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 3.27533 3.29672 2.99702 3.58641 2.83344 2.82576 2.63477 1.88166 2.36525 2.85069 2.07936 2.07890 2.88279 2.09041 2.09152 2.88329 2.08986 2.09163 2.09020 2.08458 2.08392 2.08961 2.08512 2.08464 1.85216 1.94883 1.86908 2.02423 1.68109 2.06094 2.10420 2.06153 1.91684 1.98101 1.84374 1.84883 1.94186 1.91527 1.93014 1.84598 1.89720 1.90304 1.94418 1.95421 1.91684 1.85625 1.89944 1.89817 1.95862 1.95072 1.89890 2.14593 1.93786 2.19938 1.91677 1.93451 1.92730 1.89735 1.89313 1.89394 1.91674 1.93430 1.93145 1.89269 1.89351 1.89418 -0.79576 -3.01684 0.98531 -1.59594 0.57922 2.76977 0.79172 2.92390 -1.31087 2.69493 -1.45608 0.59233 -1.42472 0.70745 2.75587 2.99255 -1.20116 0.88816 -2.93344 -0.81989 1.24629 0.04347 -3.09283 1.57273 -1.56338 -0.50400 2.64307 -2.64582 0.50125 3.12985 -1.05655 1.04286 1.07152 -3.11487 -1.01546 -1.08263 1.01416 3.11357 -3.12887 -1.03804 1.06427 1.07916 -3.11319 -1.01088 -1.05966 1.03117 3.13348 -0.00013 0.00000 0.00010 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00027 -0.00004 0.00030 -0.00015 0.00013 0.00005 -0.00006 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 -0.00006 -0.00002 0.00004 -0.00008 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00009 -0.00017 -0.00003 0.00027 0.00006 -0.00002 0.00015 -0.00023 0.00007 -0.00015 0.00021 -0.00011 0.00011 -0.00019 0.00014 -0.00001 -0.00024 -0.00003 0.00009 0.00008 0.00010 -0.00018 -0.00005 0.00007 0.00010 0.00000 0.00005 -0.00002 0.00014 -0.00012 0.00009 0.00005 -0.00006 0.00002 -0.00003 -0.00007 0.00005 0.00013 0.00001 -0.00003 -0.00004 -0.00013 0.00076 0.00060 0.00078 0.00050 0.00039 0.00054 -0.00113 -0.00093 -0.00073 -0.00121 -0.00102 -0.00081 -0.00085 -0.00065 -0.00045 -0.00203 -0.00206 -0.00210 -0.00176 -0.00177 -0.00170 0.00002 0.00021 -0.00032 -0.00012 -0.00057 -0.00037 -0.00069 -0.00049 -0.00045 -0.00033 -0.00043 -0.00020 -0.00008 -0.00018 -0.00045 -0.00033 -0.00043 -0.00047 -0.00039 -0.00046 -0.00036 -0.00028 -0.00035 -0.00049 -0.00041 -0.00048 -0.00014 0.00008 0.00000 0.00008 0.00002 0.00008 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00010 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00001 -0.00005 -0.00003 0.00009 -0.00003 0.00008 -0.00011 -0.00012 -0.00010 0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00005 -0.00001 0.00003 0.00004 -0.00004 0.00007 0.00008 -0.00004 -0.00009 -0.00002 0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00013 -0.00007 0.00003 0.00003 0.00007 0.00090 0.00091 0.00098 -0.00061 -0.00060 -0.00059 -0.00070 -0.00070 -0.00062 -0.00065 -0.00066 -0.00057 -0.00064 -0.00065 -0.00056 -0.00017 -0.00015 -0.00023 0.00041 0.00039 0.00042 -0.00004 0.00002 -0.00022 -0.00016 -0.00020 -0.00015 -0.00030 -0.00024 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00011 -0.00016 -0.00016 -0.00020 -0.00008 -0.00009 -0.00012 -0.00041 0.00004 0.00030 -0.00007 0.00014 0.00013 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00017 -0.00008 0.00024 0.00014 -0.00004 0.00023 -0.00034 -0.00005 -0.00025 0.00024 -0.00012 0.00014 -0.00020 0.00020 0.00001 -0.00029 -0.00003 0.00011 0.00012 0.00006 -0.00011 0.00003 0.00003 0.00001 -0.00002 0.00005 0.00005 0.00009 -0.00014 0.00009 0.00006 -0.00005 0.00001 -0.00004 -0.00008 0.00011 0.00000 -0.00005 0.00000 0.00000 -0.00006 0.00166 0.00151 0.00176 -0.00010 -0.00021 -0.00005 -0.00183 -0.00164 -0.00135 -0.00187 -0.00168 -0.00139 -0.00149 -0.00130 -0.00101 -0.00220 -0.00221 -0.00233 -0.00135 -0.00138 -0.00128 -0.00002 0.00023 -0.00054 -0.00028 -0.00077 -0.00052 -0.00099 -0.00073 -0.00049 -0.00038 -0.00047 -0.00021 -0.00010 -0.00019 -0.00046 -0.00035 -0.00044 -0.00054 -0.00046 -0.00057 -0.00051 -0.00044 -0.00055 -0.00058 -0.00050 -0.00061 3.27491 3.29675 2.99732 3.58634 2.83358 2.82588 2.63472 1.88162 2.36523 2.85065 2.07932 2.07888 2.88275 2.09035 2.09148 2.88323 2.08979 2.09161 2.09018 2.08457 2.08393 2.08959 2.08511 2.08464 1.85210 1.94866 1.86899 2.02447 1.68123 2.06090 2.10443 2.06119 1.91678 1.98076 1.84398 1.84871 1.94200 1.91507 1.93035 1.84600 1.89691 1.90301 1.94430 1.95433 1.91690 1.85614 1.89948 1.89820 1.95864 1.95070 1.89896 2.14598 1.93795 2.19924 1.91686 1.93458 1.92725 1.89736 1.89309 1.89386 1.91685 1.93430 1.93140 1.89269 1.89350 1.89412 -0.79411 -3.01533 0.98707 -1.59604 0.57900 2.76971 0.78990 2.92226 -1.31222 2.69306 -1.45776 0.59094 -1.42621 0.70615 2.75485 2.99034 -1.20337 0.88583 -2.93478 -0.82127 1.24502 0.04345 -3.09261 1.57220 -1.56365 -0.50478 2.64256 -2.64681 0.50052 3.12936 -1.05693 1.04239 1.07131 -3.11498 -1.01566 -1.08309 1.01381 3.11313 -3.12940 -1.03850 1.06370 1.07865 -3.11364 -1.01143 -1.06023 1.03067 3.13288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.006798 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161490e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 2 3 4 7 8 9 10 25 10 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 1.7332 1.7445 1.586 1.8978 1.4994 1.4953 1.3943 0.9957 1.2516 1.5085 1.1004 1.1001 1.5255 1.1062 1.1068 1.5258 1.1059 1.1068 1.1061 1.1031 1.1028 1.1058 1.1034 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 10 1 1 1 10 10 13 2 2 2 11 11 15 3 3 3 12 12 17 5 5 6 8 8 8 19 19 20 9 9 9 22 22 23 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 7 4 7 7 8 9 25 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 106.1212 111.6595 107.0902 115.9799 96.3192 118.0831 120.5618 118.1169 109.8266 113.5037 105.6383 105.9302 111.2606 109.7367 110.5891 105.767 108.7015 109.0363 111.3935 111.9683 109.8267 106.355 108.8302 108.757 112.2209 111.7682 108.7991 122.9528 111.0313 126.0151 109.8228 110.8393 110.4263 108.7103 108.4682 108.5149 109.821 110.8271 110.664 108.4432 108.4901 108.5284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 25 25 1 1 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 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 8 8 8 9 9 9 10 13 14 10 13 14 10 13 14 11 15 16 12 17 18 6 7 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -45.5939 -172.8524 56.4541 -91.4405 33.1866 158.6958 45.3624 167.527 -75.1076 154.408 -83.4274 33.938 -81.6306 40.534 157.8995 171.4604 -68.8212 50.8879 -168.0735 -46.9764 71.4074 2.4909 -177.2063 90.111 -89.5748 -28.8773 151.4369 -151.5944 28.7197 179.3271 -60.5358 59.7516 61.3938 -178.4692 -58.1817 -62.03 58.107 178.3945 -179.2709 -59.4752 60.9782 61.8314 -178.3729 -57.9194 -60.7138 59.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.03496099999995 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74217 1.22741 0.95279 1.02735 1.02512 0.18380 1.83020 1.83103 1.83560 0.16541 0.16496 0.16355 0.57037 0.58202 0.63224 0.26833 0.23599 0.13683 1.13221 0.85953 0.92212 0.95555 1.28408 1.07576 1.13000 0.48960 0.28882 0.34985 1.13217 0.85958 0.91598 0.95437 1.08419 1.12623 1.28942 0.30602 0.36877 0.48932 1.13256 0.85912 0.95684 0.99981 1.19417 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3.6476 -0.0494 -43.3296 -0.6573 -21.3262 -13.5742 36.4451 -19.9379 -3.7842 -9.3333 -5.3448 -0.3889 -1552.4463 -1169.4295 -489.7581 -106.3785 78.9064 -38.8437 8.2486 -6.1142 -9.6553 -442.3555 -383.5628 -287.0910 -26.0034 1.5966 -6.1375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733229 0.000000 1.744547 2.779696 0.000000 1.585953 2.747445 2.825365 0.000000 3.518634 4.113214 4.916278 3.817923 0.000000 3.610528 3.419444 4.698907 4.655597 2.325737 0.000000 1.897846 2.922201 2.715530 2.991805 2.393579 2.462245 0.000000 2.809812 1.499390 3.213733 4.136239 4.840758 3.404056 3.419374 0.000000 2.781767 3.634583 1.495325 3.241827 6.166974 6.111232 4.122967 4.169417 0.000000 2.856742 3.238940 4.060911 3.720871 1.394259 1.251639 1.508518 3.658806 5.446236 0.000000 4.065644 2.412133 4.555225 5.124256 5.881613 4.341614 4.835261 1.525505 5.243917 4.812851 0.000000 4.057785 4.932642 2.418444 4.637676 7.217519 7.051880 4.988300 5.157615 1.525769 6.420924 6.267820 0.000000 2.436894 3.821795 3.066601 3.078431 2.491169 3.299721 1.100350 4.463362 4.318960 2.165685 5.886167 5.067077 0.000000 2.440926 3.209723 2.608216 3.808006 3.286743 2.664926 1.100104 3.235468 4.097050 2.146321 4.727414 4.702119 1.808971 0.000000 3.110883 2.129666 3.625097 4.531587 4.320815 2.521025 3.059360 1.106199 4.831003 3.025262 2.186768 5.714071 4.154915 2.763728 0.000000 2.978046 2.134407 2.732923 4.384612 5.493388 4.138384 3.659960 1.106785 3.562429 4.261756 2.194397 4.324670 4.608199 3.243403 1.810849 0.000000 2.901367 4.005941 2.127563 2.792655 6.106002 6.448442 4.327395 4.850738 1.105905 5.623225 5.897388 2.197098 4.320365 4.546498 5.491338 4.425706 0.000000 3.095907 3.415677 2.127324 3.550340 6.611878 6.341697 4.670186 3.872102 1.106843 5.828996 4.675716 2.192180 5.056529 4.642698 4.729607 3.261368 1.799178 0.000000 4.938284 3.390371 5.204251 6.124777 6.608526 4.790926 5.487572 2.166794 5.914722 5.438454 1.106088 6.749600 6.565235 5.190982 2.534998 2.547934 6.686550 5.345183 0.000000 4.272163 2.662489 4.637728 5.124277 6.537781 5.253170 5.404135 2.177459 5.012374 5.555748 1.103111 6.071537 6.383805 5.359960 3.104153 2.536997 5.627954 4.254046 1.795295 0.000000 4.351877 2.649515 5.195324 5.236678 5.587492 4.106558 5.007358 2.171979 5.960263 4.673177 1.102766 7.106636 6.053516 5.074006 2.522005 3.105646 6.478734 5.441382 1.792291 1.790399 0.000000 4.915056 5.715183 3.393593 5.268667 8.167786 8.076770 6.010409 5.996324 2.166767 7.429900 6.964387 1.105774 6.052582 5.786063 6.655279 5.155465 2.549957 2.536578 7.451823 6.618321 7.820809 0.000000 4.382371 4.989398 2.662846 5.257368 7.482678 6.976267 5.145494 4.885076 2.177753 6.517592 5.950626 1.103396 5.383695 4.645116 5.401382 3.910350 3.111399 2.540272 6.264236 5.812526 6.883677 1.792265 0.000000 4.257549 5.417273 2.672932 4.786166 7.056293 7.088931 4.853574 5.698812 2.175502 6.350638 6.955339 1.103142 4.717999 4.566747 6.089588 4.928733 2.536777 3.106763 7.445235 6.882319 7.734666 1.792588 1.791088 0.000000 4.319804 4.620179 5.784862 4.589533 0.995731 2.415868 3.265396 5.260726 7.041934 1.969060 6.118739 8.131918 3.466295 4.059895 4.662515 6.037510 7.000899 7.405319 6.803577 6.837105 5.663128 9.082790 8.353596 8.013576 0.000000 0.9271698 0.5324435 0.4116824 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= 152 152 152 152 152 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= 5253 NPrTT= 25941 LenC2= 4863 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.88D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.399878252994 -952.536598718080 -0.136720465086 -952.625325182411 -0.088726464331 -951.885812177441 0.739513004970 -952.899410217283 -1.013598039841 -952.932766048855 -0.033355831572 -952.936779165085 -0.004013116230 -952.937461554473 -0.000682389388 -952.937521952913 -0.000060398440 -952.937529246328 -0.000007293415 -952.937581860006 -0.000052613678 -952.937581869907 -0.000000009901 -952.937582014754 -0.000000144847 -952.937582076390 -0.000000061636 -952.937582093210 -0.000000016820 -952.937582093533 -0.000000000322 -952.937582093689 -0.000000000156 -952.937582093700 -0.000000000011 -952.937582093695 0.000000000005 -952.937582094 19 9.505951661579e+02 -4.082989899275e+03 1.260910156601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87552490e-01 3.97295299e-01 -2.63599918e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029146117 0.005332776 -0.000480374 -0.014039919 -0.035237795 0.020572144 0.037429516 -0.034137085 -0.026624839 -0.001905094 0.034562079 0.079594567 0.001426632 0.016982229 -0.029047848 -0.022901859 -0.015220600 0.027608049 -0.011543584 0.021502477 -0.031438850 0.002359385 -0.024256191 -0.020928081 0.024734201 0.021069260 -0.003888930 0.016988823 -0.005325561 0.006942309 -0.003529882 -0.002069495 0.006235845 0.002473969 -0.006466405 -0.000457995 0.002891480 0.005690200 -0.004094748 0.002092851 0.001010613 -0.008082314 -0.004947756 0.004923979 -0.010798740 0.008422293 0.000118763 -0.004396023 -0.004820406 0.008316241 -0.007010600 0.000327035 0.006197383 0.006903840 0.000828298 -0.003417016 -0.006316705 0.003997137 -0.002613550 0.003262650 -0.005973415 0.000808395 0.000531874 0.003400954 0.006032432 -0.001096396 0.002915718 -0.001803187 0.004801348 -0.000785053 -0.001946351 -0.006026474 -0.010695209 -0.000053593 0.004236290 0.079594567 0.016871296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.986304684526 -952.986350235346 -0.000045550820 -952.986348479678 0.000001755668 -952.986450023509 -0.000101543831 -952.986450097197 -0.000000073688 -952.986450282740 -0.000000185543 -952.986450317896 -0.000000035155 -952.986450329309 -0.000000011413 -952.986450330152 -0.000000000843 -952.986450330229 -0.000000000077 -952.986450330244 -0.000000000015 -952.986450330260 -0.000000000016 -952.986450330 12 9.491272010829e+02 -4.015161867263e+03 1.228224058324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.497478 -18.828265 -18.795230 -18.790351 -18.785798 -18.745396 -10.062601 -9.961592 -9.957186 -9.948770 -9.899071 -9.893172 -6.468335 -4.685351 -4.684595 -4.683084 -1.035918 -0.963978 -0.955700 -0.927092 -0.879237 -0.733845 -0.696487 -0.689840 -0.601195 -0.571277 -0.564751 -0.525950 -0.480297 -0.459563 -0.450183 -0.431597 -0.428772 -0.422688 -0.406810 -0.389197 -0.379070 -0.368100 -0.355457 -0.349995 -0.347767 -0.341956 -0.332464 -0.324992 -0.309810 -0.293445 -0.288801 -0.257712 -0.254774 -0.249523 -0.241130 -0.237114 -0.083881 -0.033492 0.001993 0.023117 0.038251 0.052157 0.073506 0.085646 0.086429 0.097319 0.112065 0.120354 0.128604 0.135764 0.153522 0.159600 0.160770 0.165518 0.172261 0.178615 0.180440 0.188895 0.191309 0.196178 0.236745 0.247768 0.255591 0.265481 0.266248 0.274097 0.278251 0.286848 0.290942 0.303426 0.320321 0.338199 0.358363 0.369510 0.382759 0.391384 0.415775 0.451426 0.461969 0.475680 0.501231 0.546986 0.571388 0.590331 0.637567 0.653131 0.668670 0.694112 0.726321 0.733073 0.753197 0.779860 0.788393 0.810645 0.817086 0.846237 0.855997 0.871243 0.918799 0.928386 0.942144 0.947728 0.953473 0.976713 1.014311 1.040703 1.054873 1.066968 1.075224 1.081370 1.089119 1.108384 1.143752 1.154355 1.201434 1.254720 1.268246 1.504564 1.546679 1.560858 1.643482 1.743405 4.661452 4.705501 4.758869 6.259159 22.364096 22.473466 22.494646 22.579743 22.609408 22.622074 41.424375 41.444585 41.474456 41.513596 41.531944 166.625757 106.132898 29.116044 29.118175 29.117787 29.117200 29.118878 15.958285 15.960646 15.960105 15.952919 15.956711 15.956594 15.606872 14.673460 14.670778 14.674984 2.512424 2.489047 2.851010 2.656435 2.821972 1.614231 1.569765 1.561261 1.920641 1.690161 1.585579 1.860559 1.562901 1.705383 1.404640 1.882142 1.242762 1.118155 1.624927 1.776625 1.668764 1.523992 1.984173 1.537331 1.406414 1.680706 1.314943 1.263849 1.921795 2.392899 2.099414 2.278065 2.147939 2.283728 2.280447 2.236184 2.604386 2.923349 2.552092 1.736880 2.131756 2.015832 1.972454 1.323313 1.370122 1.258650 1.534037 1.350715 2.271284 1.368177 1.635153 1.284851 1.245885 1.222856 1.140546 1.026012 1.099549 1.303143 1.285863 1.431769 1.772528 1.369824 1.382317 1.436251 1.476291 1.245970 1.396061 1.403303 1.510441 1.510524 1.879157 1.887165 2.301211 2.198208 2.048999 1.835380 2.665384 2.554893 3.133621 2.575387 2.494211 2.547068 2.235673 2.615407 2.692007 2.426218 2.371196 2.438181 2.704573 2.737264 2.673957 2.822304 2.801090 2.615599 2.873355 2.734525 2.911451 2.907687 3.003876 2.915528 3.056193 2.870629 2.910948 2.954710 2.707503 2.982114 2.632373 2.552840 2.579395 2.663229 2.715114 2.684876 2.861045 2.774484 2.716605 2.726004 2.745149 4.920308 4.894775 4.893376 5.202234 5.232957 11.470952 11.497711 11.487810 25.465185 57.402892 57.404206 57.405073 57.391075 57.381960 57.381378 105.854478 105.852110 105.849933 105.843571 105.844082 431.462085 9.491272010829D+02 PT2989.400S Thu May 4 21:58:08 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 O O O C C C C C C H H H H H H H H H H H H H 1.424823 -0.487522 -0.526049 -0.598264 -0.392138 -0.180535 -0.895934 -0.232812 -0.223060 0.239311 -0.671630 -0.671897 0.313030 0.282239 0.189980 0.237504 0.200166 0.242653 0.205603 0.239148 0.236289 0.213307 0.241121 0.222357 0.392312 0.00000 -18.74540 -10.06260 -9.96159 -9.95719 -9.94877 -9.89907 -9.89317 -6.46834 -4.68535 -4.68460 -4.68308 -1.03592 -0.96398 -0.95570 -0.92709 -0.87924 -0.73384 -0.69649 -0.68984 -0.60120 -0.57128 -0.56475 -0.52595 -0.48030 -0.45956 -0.45018 -0.43160 -0.42877 -0.42269 -0.40681 -0.38920 -0.37907 -0.36810 -0.35546 -0.35000 -0.34777 -0.34196 -0.33246 -0.32499 -0.30981 -0.29345 -0.28880 -0.25771 -0.25477 -0.24952 -0.24113 -0.23711 -0.08388 -0.03349 0.00199 0.02312 0.03825 0.05216 0.07351 0.08565 0.08643 0.09732 0.11207 0.12035 0.12860 0.13576 0.15352 0.15960 0.16077 0.16552 0.17226 0.17861 0.18044 0.18890 0.19131 0.19618 0.23674 0.24777 0.25559 0.26548 0.26625 0.27410 0.27825 0.28685 0.29094 0.30343 0.32032 0.33820 0.35836 0.36951 0.38276 0.39138 0.41577 0.45143 0.46197 0.47568 0.50123 0.54699 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74229 1.22725 0.95485 1.02610 1.04063 0.29584 1.82853 1.82902 1.83130 0.16599 0.16548 0.16457 0.54116 0.54999 0.58399 0.33062 0.24496 0.16946 1.13248 0.85932 0.94027 0.96839 1.28199 0.97721 1.12588 0.50716 0.29376 0.41668 1.13246 0.85936 0.93691 0.96963 0.95741 1.30363 1.12750 0.26623 0.52684 0.46077 1.13274 0.85901 0.96888 1.00991 1.18207 1.10981 1.01578 0.49784 0.44760 0.37774 1.13239 0.85935 0.95833 0.88269 1.05154 1.18134 1.20844 0.25576 0.41132 0.44864 1.13255 0.85915 0.97793 0.85519 1.24532 1.06635 1.06012 0.38841 0.27474 0.37129 1.17416 0.81419 0.71189 0.80039 0.85824 0.96036 0.90927 0.09961 0.27817 0.19796 1.17445 0.81423 0.74917 0.61797 0.97767 0.78154 0.80937 0.17716 0.03441 0.10081 1.17446 0.81427 0.74949 0.60270 0.70253 0.97576 0.88773 0.01625 0.18846 0.10549 1.17467 0.81403 0.80833 0.22030 0.88691 0.79854 0.74068 0.09110 0.06260 0.14154 1.17423 0.81436 0.72747 0.67829 0.93732 0.86605 0.91322 0.23456 0.12509 0.18614 1.17423 0.81437 0.72745 0.67516 0.88799 0.93432 0.89417 0.15499 0.22966 0.16213 0.49842 0.18921 0.49804 0.20647 0.51256 0.24209 0.51414 0.26488 0.51184 0.24496 0.51529 0.26921 0.50665 0.28633 0.50857 0.26259 0.50784 0.25285 0.50655 0.28065 0.50890 0.26398 0.50851 0.26043 0.47122 0.14163 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 O O O C C C C C C H H H H H H H H H H H H H 1.307973 -0.503133 -0.540749 -0.601397 -0.389788 -0.231050 -0.804257 -0.236782 -0.217133 0.261300 -0.656735 -0.654454 0.312377 0.295487 0.245357 0.220981 0.243202 0.215501 0.207021 0.228840 0.239311 0.212800 0.227123 0.231061 0.387144 0.00000 4.98392745e-01 -4.07020462e-01 -1.19535982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2668 -1.0345 -3.0383 3.4506 -65.4427 -77.5674 -87.1910 -4.5174 -1.9003 -5.2007 11.2910 -0.8337 -10.4572 -4.5174 -1.9003 -5.2007 -11.4846 -47.6309 39.0112 -2.7886 21.8159 36.5901 1.0779 -13.8349 2.5197 4.0055 -1757.4349 -1156.3463 -452.0525 -120.6831 -90.7190 2.7910 14.8260 -52.0425 9.6698 -529.0943 -448.6755 -275.5878 -0.8799 -14.1275 -17.7414 0 -952.9864503 7.337E-9 3.35E-5 8.3945545,-0.6198458,-7.7747087,-3.3585419,-1.4128038,-3.8666183 C01 [X(C6H13O5P1)] 0.4983927 -0.4070205 -1.1953598 @ 0.000011941 -0.000161512 -0.000038208 0.000008368 0.000139321 -0.000042273 -0.000017597 -0.000020416 -0.000071911 -0.000006820 0.000037314 0.000098993 -0.000015757 -0.000000003 0.000016132 0.000037726 0.000031404 0.000017375 -0.000019512 0.000049675 -0.000035379 0.000017446 -0.000014183 -0.000000724 -0.000001253 0.000018905 0.000057136 -0.000007923 -0.000029253 -0.000031367 0.000000257 -0.000000734 -0.000020975 0.000001937 -0.000015360 0.000015221 -0.000005162 -0.000014075 0.000007935 -0.000004916 -0.000020835 0.000018851 0.000001735 0.000002398 0.000018538 -0.000011547 0.000003449 0.000013008 0.000009387 -0.000012770 -0.000019867 0.000000147 0.000001816 -0.000009309 -0.000005126 0.000005639 0.000016474 -0.000007598 0.000000904 0.000005743 -0.000000194 0.000003291 0.000006278 -0.000006414 -0.000000454 -0.000010311 -0.000000069 0.000000420 -0.000000430 -0.000002422 -0.000008432 -0.000008263 0.000023364 0.000003493 -0.000002667 183.03496099999995 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036704 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.03496099999995 0 1 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14086.inp" -scrdir="/scratch/" chk=000036704-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 000036704 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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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| 0.000178 0.000041 0.100084 0.034477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.047042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.8241334987 154 352 154 52 52 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 0 183.03496099999995 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733229 0.000000 1.744547 2.779695 0.000000 1.585954 2.747445 2.825365 0.000000 3.518633 4.113214 4.916278 3.817924 0.000000 3.610528 3.419444 4.698906 4.655598 2.325737 0.000000 1.897846 2.922201 2.715530 2.991805 2.393579 2.462246 0.000000 2.809811 1.499389 3.213732 4.136239 4.840758 3.404056 3.419374 0.000000 2.781767 3.634584 1.495326 3.241827 6.166975 6.111233 4.122968 4.169417 0.000000 2.856741 3.238940 4.060911 3.720871 1.394259 1.251639 1.508518 3.658805 5.446236 0.000000 4.065643 2.412133 4.555225 5.124256 5.881614 4.341614 4.835261 1.525505 5.243916 4.812850 0.000000 4.057786 4.932643 2.418445 4.637676 7.217519 7.051881 4.988300 5.157616 1.525769 6.420925 6.267821 0.000000 2.436894 3.821795 3.066600 3.078431 2.491169 3.299720 1.100349 4.463361 4.318960 2.165684 5.886167 5.067077 0.000000 2.440926 3.209723 2.608215 3.808006 3.286743 2.664926 1.100104 3.235467 4.097050 2.146321 4.727414 4.702119 1.808971 0.000000 3.110883 2.129666 3.625097 4.531588 4.320815 2.521026 3.059361 1.106198 4.831003 3.025263 2.186767 5.714072 4.154916 2.763728 0.000000 2.978045 2.134406 2.732922 4.384612 5.493388 4.138385 3.659960 1.106785 3.562429 4.261756 2.194397 4.324670 4.608199 3.243402 1.810849 0.000000 2.901367 4.005942 2.127564 2.792655 6.106002 6.448442 4.327394 4.850738 1.105905 5.623225 5.897388 2.197098 4.320365 4.546498 5.491338 4.425705 0.000000 3.095907 3.415676 2.127324 3.550340 6.611878 6.341697 4.670186 3.872102 1.106843 5.828996 4.675716 2.192181 5.056529 4.642697 4.729607 3.261368 1.799178 0.000000 4.938284 3.390371 5.204251 6.124778 6.608527 4.790926 5.487573 2.166794 5.914723 5.438455 1.106088 6.749601 6.565235 5.190981 2.534998 2.547935 6.686551 5.345182 0.000000 4.272162 2.662489 4.637728 5.124277 6.537782 5.253171 5.404135 2.177459 5.012374 5.555748 1.103111 6.071538 6.383805 5.359959 3.104152 2.536997 5.627955 4.254046 1.795295 0.000000 4.351877 2.649515 5.195324 5.236678 5.587492 4.106559 5.007358 2.171979 5.960263 4.673177 1.102766 7.106637 6.053516 5.074005 2.522005 3.105647 6.478734 5.441382 1.792291 1.790399 0.000000 4.915056 5.715183 3.393594 5.268668 8.167786 8.076770 6.010409 5.996324 2.166767 7.429900 6.964387 1.105774 6.052583 5.786063 6.655279 5.155464 2.549958 2.536578 7.451823 6.618321 7.820810 0.000000 4.382371 4.989398 2.662846 5.257368 7.482677 6.976267 5.145493 4.885075 2.177752 6.517592 5.950625 1.103395 5.383695 4.645115 5.401382 3.910349 3.111399 2.540272 6.264236 5.812526 6.883677 1.792265 0.000000 4.257550 5.417273 2.672933 4.786166 7.056293 7.088932 4.853574 5.698813 2.175503 6.350638 6.955340 1.103142 4.718000 4.566747 6.089589 4.928733 2.536777 3.106764 7.445236 6.882320 7.734666 1.792588 1.791089 0.000000 4.319804 4.620180 5.784862 4.589534 0.995731 2.415868 3.265397 5.260727 7.041935 1.969061 6.118739 8.131919 3.466295 4.059896 4.662516 6.037510 7.000899 7.405319 6.803577 6.837105 5.663127 9.082790 8.353596 8.013577 0.000000 C6H13O5P 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 0 183.03496099999995 AuxInfo=1/0/N:11,12,8,9,7,10,5,6,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:6.3,8.1,9.1,12.4/rA:25P4OOO1OO1CCCC3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s2;s3;s5s6s7;s8;s9;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9271698 0.5324434 0.4116824 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= 5253 NPrTT= 25941 LenC2= 4863 LenP2D= 15712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.88D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.451457948896 -952.569237489783 -0.117779540888 -952.547903529216 0.021333960567 -951.797881465534 0.750022063682 -951.797978578903 -0.000097113369 -945.871555040878 5.926423538026 -951.951569486049 -6.080014445171 -952.065274067969 -0.113704581920 -952.966982425140 -0.901708357172 -952.951559770667 0.015422654473 -952.974852513770 -0.023292743103 -952.986058332753 -0.011205818982 -952.986266060823 -0.000207728070 -952.986425469863 -0.000159409041 -952.986431093018 -0.000005623154 -952.986432328302 -0.000001235284 -952.986432553201 -0.000000224899 -952.986432559221 -0.000000006020 -952.986432559957 -0.000000000736 -952.986432560021 -0.000000000063 -952.986432560024 -0.000000000003 -952.986432560 21 9.491272509129e+02 -4.015161985719e+03 1.228224168747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 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= 6.80D-15 1.28D-09 XBig12= 1.38D+02 4.99D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.80D-15 1.28D-09 XBig12= 3.94D+01 1.30D+00. 75 vectors produced by pass 2 Test12= 6.80D-15 1.28D-09 XBig12= 1.07D-01 4.92D-02. 75 vectors produced by pass 3 Test12= 6.80D-15 1.28D-09 XBig12= 3.47D-05 6.16D-04. 46 vectors produced by pass 4 Test12= 6.80D-15 1.28D-09 XBig12= 4.54D-09 9.44D-06. 6 vectors produced by pass 5 Test12= 6.80D-15 1.28D-09 XBig12= 4.25D-13 6.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.367 2.202 110.942 -0.135 -7.226 89.250 178.954 11.221 192.401 -4.706 -34.539 179.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.500S Thu May 4 22:02:19 2017 -76.49747 -18.82827 -18.79522 -18.79035 -18.78580 -18.74538 -10.06261 -9.96160 -9.95718 -9.94877 -9.89908 -9.89317 -6.46833 -4.68535 -4.68459 -4.68308 -1.03592 -0.96398 -0.95570 -0.92709 -0.87923 -0.73384 -0.69649 -0.68984 -0.60120 -0.57128 -0.56475 -0.52595 -0.48030 -0.45956 -0.45018 -0.43160 -0.42877 -0.42269 -0.40681 -0.38920 -0.37907 -0.36810 -0.35546 -0.35000 -0.34777 -0.34195 -0.33247 -0.32499 -0.30981 -0.29345 -0.28880 -0.25771 -0.25477 -0.24952 -0.24112 -0.23710 -0.08388 -0.03348 0.00201 0.02312 0.03824 0.05217 0.07351 0.08564 0.08643 0.09732 0.11206 0.12035 0.12861 0.13577 0.15352 0.15960 0.16077 0.16551 0.17226 0.17862 0.18044 0.18889 0.19131 0.19618 0.23674 0.24776 0.25559 0.26546 0.26624 0.27411 0.27824 0.28684 0.29095 0.30343 0.32032 0.33819 0.35836 0.36951 0.38276 0.39137 0.41580 0.45142 0.46197 0.47569 0.50120 0.54701 0.57140 0.59033 0.63757 0.65314 0.66867 0.69411 0.72634 0.73309 0.75320 0.77986 0.78840 0.81065 0.81709 0.84624 0.85599 0.87124 0.91880 0.92839 0.94215 0.94773 0.95349 0.97672 1.01434 1.04071 1.05487 1.06697 1.07523 1.08137 1.08912 1.10839 1.14375 1.15435 1.20144 1.25472 1.26825 1.50458 1.54667 1.56085 1.64348 1.74339 4.66145 4.70549 4.75889 6.25916 22.36409 22.47346 22.49464 22.57975 22.60940 22.62207 41.42437 41.44459 41.47446 41.51360 41.53195 166.62576 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 O O O C C C C C C H H H H H H H H H H H H H 1.308101 -0.503165 -0.540763 -0.601508 -0.389761 -0.231013 -0.804100 -0.236763 -0.217150 0.261177 -0.656728 -0.654476 0.312356 0.295457 0.245342 0.220975 0.243209 0.215506 0.207015 0.228834 0.239307 0.212806 0.227128 0.231069 0.387146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O C C C C C C 1.308101 -0.503165 -0.540763 -0.601508 -0.002615 -0.231013 -0.196286 0.229554 0.241564 0.261177 0.018427 0.016527 0.00000 -4.26206783e-01 3.56906155e-01 -1.23852577e+00 1.25366616e+02 2.20157903e+00 1.10941775e+02 -1.35313533e-01 -7.22599782e+00 8.92500943e+01 -7.6331 -5.1079 -0.0023 -0.0020 0.0009 5.2237 24.4135 29.2708 41.2375 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 24.0744 29.2561 41.1703 56.5814 62.3794 98.2180 104.3864 120.5100 143.6409 197.4393 225.6207 238.3947 244.8355 276.5809 296.0690 340.4892 388.2344 399.7475 427.6843 516.5169 577.8190 625.0939 665.1944 671.3671 764.5594 808.5198 816.5928 855.4505 871.6859 879.4076 894.5114 1012.7627 1021.7653 1032.0919 1082.2044 1103.4799 1109.1250 1135.3802 1135.6774 1173.5541 1244.3215 1255.5946 1262.1439 1321.0903 1358.0936 1363.9047 1393.6788 1396.0346 1410.0874 1456.2302 1459.7639 1477.3432 1478.8220 1489.2698 1492.1302 1651.5953 2988.0859 2991.1483 2995.2262 2995.6102 3054.2674 3055.9167 3065.1029 3091.3415 3091.6157 3108.5456 3111.8414 3147.9205 3520.4930 5.3862 2.8655 2.7174 3.1983 3.5278 4.0901 2.3983 4.2861 6.9199 4.2691 5.3701 1.3971 1.2424 2.9778 4.3961 4.6363 5.9201 2.2644 5.6717 4.8891 3.4474 1.9828 2.9750 5.1028 6.1513 1.0909 1.0941 3.5946 3.8112 3.8647 2.4088 2.5507 2.5856 3.0113 2.8348 2.2111 2.3808 1.4250 1.4401 1.2277 1.2541 1.1402 1.1454 2.2448 1.2570 1.2390 1.2418 1.2485 1.1347 1.0396 1.0403 1.0505 1.0474 1.0833 1.0854 8.5483 1.0537 1.0508 1.0391 1.0419 1.1086 1.1077 1.0571 1.0982 1.0979 1.1023 1.1022 1.1068 1.0642 0.0018 0.0014 0.0027 0.0060 0.0081 0.0232 0.0154 0.0367 0.0841 0.0981 0.1611 0.0468 0.0439 0.1342 0.2270 0.3167 0.5257 0.2132 0.6112 0.7685 0.6782 0.4565 0.7756 1.3551 2.1186 0.4201 0.4298 1.5499 1.7062 1.7609 1.1356 1.5414 1.5904 1.8899 1.9561 1.5863 1.7255 1.0823 1.0944 0.9962 1.1441 1.0590 1.0751 2.3083 1.3660 1.3579 1.4211 1.4336 1.3293 1.2989 1.3061 1.3509 1.3496 1.4156 1.4238 13.7384 5.5428 5.5391 5.4923 5.5087 6.0929 6.0948 5.8515 6.1834 6.1827 6.2755 6.2885 6.4621 7.7708 0.9764 0.1623 0.7365 1.6805 2.3198 5.2243 2.6483 2.2811 5.7008 0.4074 8.5940 2.6181 0.4323 12.5680 12.3965 11.7950 9.8014 2.6686 11.7745 116.5419 46.9598 142.0962 39.9586 65.1509 45.4485 4.3338 3.5273 52.7219 93.8062 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