Gaussian 09 GINC-KIMIK2021 CBGUSER 000239502 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 175.05756099999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21285.inp" -scrdir="/scratch/" chk=000239502.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 000239502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 6 7 6 13 14 15 16 8 9 10 17 11 18 12 19 12 20 21 1.6877 1.6874 1.7256 1.4508 1.4509 1.3886 1.5378 1.1068 1.1063 1.1062 1.1069 1.403 1.4028 1.3962 1.0874 1.3964 1.0874 1.3999 1.0897 1.3996 1.0897 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 2 2 2 6 6 13 3 3 3 5 5 15 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 6 7 6 13 14 13 14 14 5 15 16 15 16 16 8 9 9 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 95.4586 97.9612 97.99 110.1178 110.1254 113.3491 109.3199 106.7893 103.895 113.0928 113.5166 109.6117 109.308 103.8844 106.7927 113.5273 113.092 109.6194 118.7939 118.8163 122.1723 118.3194 120.3405 121.3333 118.3184 120.3639 121.3109 120.4879 119.6286 119.8835 120.4886 119.6074 119.9039 120.2115 119.884 119.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 2 3 1 1 1 1 1 1 1 1 2 2 2 13 13 13 14 14 14 4 4 9 9 4 4 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 3 3 4 4 5 5 5 6 6 6 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 5 6 6 7 7 6 13 14 5 15 16 8 9 3 15 16 3 15 16 3 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 -22.0605 76.819 22.0775 -76.7761 131.6737 -131.6291 15.5115 -107.1659 136.9982 -15.5547 -137.042 107.1169 -92.6433 92.5967 0.025 115.4833 -118.8024 118.8567 -125.685 0.0293 -115.4478 0.0105 125.7248 -174.895 4.1656 -0.3195 178.7411 174.8946 -4.1671 0.3202 -178.7414 -0.0402 179.8985 -179.091 0.8477 0.0387 -179.8986 179.091 -0.8463 0.3898 -179.8172 -179.5487 0.2443 -0.389 179.818 179.5481 -0.2449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4116 LenP2D= 13899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00435 0.00957 0.01088 0.01777 0.02075 0.02102 0.02109 0.02121 0.02128 0.02175 0.02205 0.02721 0.04408 0.05040 0.05373 0.05763 0.08961 0.09907 0.10844 0.11273 0.11616 0.14184 0.15711 0.15973 0.15997 0.16018 0.16055 0.16975 0.17533 0.18976 0.21480 0.22044 0.22168 0.24184 0.25238 0.26423 0.29030 0.32088 0.32835 0.32939 0.33000 0.33070 0.33974 0.34760 0.34853 0.35016 0.35109 0.35531 0.35735 0.37241 0.39968 0.41822 0.45359 0.45824 0.46582 0.47358 RFO step: Lambda=-4.42955673D-07. 1 2 3 0.00190416 0.00000329 0.00000000 0.00000276 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.32950 3.36471 3.41717 2.82597 2.82397 2.67471 2.91955 2.08184 2.08704 2.07939 2.08732 2.67276 2.67804 2.66747 2.06788 2.67155 2.07168 2.67593 2.07068 2.67151 2.07076 2.06953 1.60821 1.63574 1.76392 1.95343 1.88609 2.09594 1.87607 1.86640 1.87191 1.96270 1.95227 1.92925 1.84747 1.85671 1.89757 1.97289 1.94803 1.93524 2.04552 2.12776 2.10916 2.08263 2.07661 2.12395 2.07943 2.09652 2.10683 2.10308 2.08462 2.09546 2.10434 2.08341 2.09537 2.08756 2.09777 2.09784 -0.11171 1.65524 0.47821 -1.16615 3.06672 -1.59473 -0.27102 -2.38234 1.83100 -0.69647 -2.79956 1.39855 -2.41334 0.76945 0.60868 2.63436 -1.45302 2.65830 -1.59921 0.59660 -1.44174 0.58393 2.77974 -3.10508 0.03721 -0.00423 3.13807 3.11593 0.00458 0.01702 -3.09433 -0.01007 3.13861 3.13080 -0.00370 -0.01572 3.13858 3.09545 -0.03344 0.01133 -3.13576 -3.13740 -0.00130 0.00174 -3.13435 3.13054 -0.00556 -0.00006 0.00002 -0.00022 -0.00004 -0.00012 0.00004 0.00006 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00011 0.00003 0.00000 0.00019 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00021 -0.00028 0.00011 -0.00008 -0.00006 0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00002 0.00010 -0.00003 0.00011 -0.00002 0.00006 -0.00001 -0.00002 -0.00016 0.00030 -0.00014 -0.00015 -0.00041 0.00091 -0.00057 0.00050 -0.00008 0.00001 0.00014 0.00000 -0.00057 0.00045 0.00015 -0.00017 0.00017 -0.00003 -0.00011 -0.00004 0.00015 -0.00010 -0.00004 0.00014 -0.00007 0.00014 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00045 0.00031 0.00110 0.00083 0.00187 0.00175 -0.00178 -0.00176 -0.00198 -0.00228 -0.00202 -0.00231 -0.00172 -0.00189 0.00252 0.00262 0.00259 0.00278 0.00288 0.00284 0.00289 0.00300 0.00296 0.00001 0.00003 0.00018 0.00020 -0.00004 -0.00051 -0.00021 -0.00068 -0.00004 0.00008 -0.00006 0.00005 0.00010 -0.00008 0.00058 0.00040 -0.00006 -0.00026 -0.00018 -0.00038 0.00003 0.00023 0.00021 0.00041 0.00007 0.00040 -0.00079 -0.00001 -0.00019 0.00005 -0.00023 -0.00002 -0.00004 -0.00010 0.00006 -0.00004 -0.00003 0.00006 0.00000 -0.00001 -0.00003 -0.00005 0.00001 0.00005 0.00002 0.00002 0.00006 -0.00016 -0.00090 -0.00018 -0.00038 0.00068 -0.00020 -0.00038 0.00032 0.00000 -0.00016 0.00042 0.00000 0.00001 0.00029 -0.00001 -0.00060 0.00034 0.00000 -0.00013 0.00012 -0.00007 0.00007 0.00000 -0.00007 -0.00012 0.00017 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00088 -0.00003 -0.00012 0.00008 -0.00195 -0.00199 -0.00140 -0.00108 -0.00153 -0.00072 -0.00072 -0.00128 0.00259 0.00300 0.00145 0.00147 0.00143 0.00086 0.00087 0.00083 0.00129 0.00130 0.00126 0.00022 -0.00010 -0.00020 -0.00052 -0.00035 0.00015 0.00009 0.00059 0.00017 -0.00022 0.00050 0.00012 0.00005 0.00020 -0.00046 -0.00031 -0.00004 0.00036 0.00035 0.00075 -0.00008 -0.00047 -0.00022 -0.00062 0.00013 0.00018 -0.00107 0.00010 -0.00026 -0.00001 -0.00013 -0.00005 -0.00003 -0.00009 0.00004 -0.00002 -0.00003 0.00010 -0.00002 0.00009 -0.00005 0.00006 -0.00001 0.00010 0.00001 -0.00001 -0.00009 0.00014 -0.00104 -0.00032 -0.00079 0.00159 -0.00076 0.00012 0.00023 0.00001 -0.00003 0.00042 -0.00057 0.00046 0.00044 -0.00018 -0.00043 0.00030 -0.00011 -0.00017 0.00028 -0.00017 0.00003 0.00014 -0.00014 0.00002 0.00012 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00133 0.00028 0.00098 0.00091 -0.00008 -0.00023 -0.00319 -0.00284 -0.00351 -0.00300 -0.00274 -0.00359 0.00087 0.00111 0.00397 0.00409 0.00401 0.00364 0.00375 0.00368 0.00418 0.00430 0.00422 0.00023 -0.00007 -0.00002 -0.00032 -0.00039 -0.00035 -0.00012 -0.00009 0.00013 -0.00014 0.00044 0.00017 0.00016 0.00012 0.00012 0.00009 -0.00010 0.00010 0.00018 0.00037 -0.00005 -0.00024 -0.00001 -0.00020 3.32963 3.36489 3.41610 2.82607 2.82371 2.67471 2.91942 2.08179 2.08701 2.07930 2.08736 2.67274 2.67801 2.66757 2.06787 2.67164 2.07163 2.67600 2.07068 2.67161 2.07076 2.06953 1.60811 1.63588 1.76287 1.95311 1.88529 2.09753 1.87531 1.86652 1.87214 1.96270 1.95224 1.92967 1.84691 1.85717 1.89801 1.97272 1.94760 1.93554 2.04541 2.12759 2.10943 2.08246 2.07664 2.12408 2.07929 2.09654 2.10695 2.10309 2.08462 2.09546 2.10432 2.08343 2.09537 2.08762 2.09771 2.09784 -0.11038 1.65552 0.47919 -1.16524 3.06664 -1.59496 -0.27421 -2.38518 1.82749 -0.69948 -2.80230 1.39496 -2.41248 0.77056 0.61265 2.63844 -1.44901 2.66194 -1.59546 0.60028 -1.43756 0.58823 2.78396 -3.10485 0.03715 -0.00425 3.13775 3.11554 0.00422 0.01690 -3.09442 -0.00994 3.13847 3.13124 -0.00354 -0.01557 3.13870 3.09557 -0.03335 0.01123 -3.13567 -3.13722 -0.00094 0.00169 -3.13459 3.13053 -0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000039 0.007889 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.178178e-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 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 6 7 6 13 14 15 16 8 9 10 17 11 18 12 19 12 20 21 1.7619 1.7805 1.8083 1.4954 1.4944 1.4154 1.545 1.1017 1.1044 1.1004 1.1046 1.4144 1.4172 1.4116 1.0943 1.4137 1.0963 1.416 1.0958 1.4137 1.0958 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 2 2 2 6 6 13 3 3 3 5 5 15 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 6 7 6 13 14 13 14 14 5 15 16 15 16 16 8 9 9 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 92.1435 93.7213 101.0651 111.9232 108.0647 120.0886 107.4909 106.9369 107.2525 112.4543 111.857 110.5381 105.8523 106.3817 108.7229 113.0385 111.6138 110.8811 117.1998 121.9116 120.8458 119.3257 118.9811 121.6932 119.1425 120.1219 120.7125 120.4979 119.4397 120.0612 120.5699 119.3704 120.0557 119.6086 120.1933 120.1973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 2 3 1 1 1 1 1 1 1 1 2 2 2 13 13 13 14 14 14 4 4 9 9 4 4 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 3 3 4 4 5 5 5 6 6 6 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 5 6 6 7 7 6 13 14 5 15 16 8 9 3 15 16 3 15 16 3 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 -6.4007 94.8381 27.3994 -66.8156 175.7103 -91.3714 -15.5284 -136.4981 104.9088 -39.905 -160.403 80.1312 -138.2744 44.0862 34.8749 150.9375 -83.2519 152.3093 -91.6281 34.1825 -82.6058 33.4568 159.2674 -177.9082 2.1323 -0.2422 179.7983 178.5297 0.2622 0.9753 -177.2922 -0.5768 179.8293 179.3816 -0.2123 -0.9009 179.8273 177.3561 -1.9157 0.649 -179.6661 -179.7597 -0.0747 0.0997 -179.5852 179.3666 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.05756099999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.687704 0.000000 1.687413 2.497502 0.000000 1.725638 2.575444 2.575789 0.000000 2.576341 1.450806 2.438305 3.098203 0.000000 2.576286 2.438408 1.450899 3.098218 1.537780 0.000000 2.608703 3.681203 3.681133 1.388574 4.437513 4.437331 0.000000 3.428485 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74274 1.22652 0.96324 1.01889 1.12882 0.66393 1.82735 1.82105 1.83152 0.16700 0.16966 0.16543 0.51097 0.42075 0.57546 0.21352 0.10675 0.35595 1.13241 0.85931 0.94475 0.93711 1.07576 1.15661 1.19192 0.32236 0.46396 0.43239 1.13241 0.85931 0.94473 0.93711 1.08406 1.15493 1.18537 0.33324 0.45348 0.43203 1.13230 0.85941 0.93204 0.95074 1.01211 1.31046 1.12979 0.25385 0.53253 0.44725 1.17439 0.81422 0.75094 0.59674 0.84627 0.86422 0.89220 0.13934 0.08274 0.15558 1.17439 0.81422 0.75095 0.59680 0.82790 0.89866 0.87609 0.13189 0.09362 0.15209 1.17443 0.81405 0.77290 0.31287 0.75716 0.96369 0.82365 -0.03784 -0.11558 0.19850 1.17435 0.81409 0.75406 0.52234 0.93214 0.92530 0.77805 0.08127 0.14692 0.24227 1.17435 0.81409 0.75406 0.52237 0.92680 0.93080 0.77791 0.06367 0.16501 0.24188 1.17440 0.81415 0.75815 0.50087 0.92176 0.94167 0.75433 -0.01563 0.09725 0.23964 1.17440 0.81415 0.75814 0.50088 0.92477 0.93867 0.75432 0.01004 0.07009 0.24111 1.17438 0.81418 0.75493 0.51638 0.94351 0.91259 0.76819 0.15205 -0.02719 0.24232 0.51246 0.24645 0.51306 0.25062 0.51308 0.25054 0.51245 0.24644 0.51469 0.22781 0.51470 0.22778 0.51858 0.24978 0.51858 0.24979 0.51920 0.24739 -0.8404 -0.1271 -0.9830 1.2995 -58.4907 -75.6770 -81.5589 1.6581 4.6136 0.1076 13.4182 -3.7681 -9.6501 1.6581 4.6136 0.1076 1.7133 48.1655 -55.6672 31.5734 5.9345 -26.8400 1.8774 16.5865 -25.1999 -3.2553 -2464.1661 -507.3286 -249.2602 -46.1599 130.9240 -85.6716 31.5617 108.6514 29.5381 -545.6264 -561.8413 -138.8958 6.1100 53.0406 -28.6411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.05756099999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761894 0.000000 1.780526 2.551317 0.000000 1.808287 2.605328 2.770568 0.000000 2.703348 1.495439 2.425159 3.397775 0.000000 2.655866 2.451947 1.494382 3.145760 1.544961 0.000000 2.799919 3.976681 3.582332 1.415397 4.731157 4.198915 0.000000 3.972431 4.909721 4.948044 2.415342 5.777366 5.418307 1.414364 0.000000 3.259265 4.745964 3.539534 2.476348 5.305695 4.430899 1.417158 2.462553 0.000000 5.147074 6.256856 5.985312 3.711206 7.085463 6.566717 2.438969 1.411564 2.832368 0.000000 4.620681 6.130250 4.895614 3.752137 6.712113 5.789539 2.440955 2.830955 1.413723 2.445784 0.000000 5.416590 6.779960 5.971041 4.237204 7.493366 6.731475 2.822990 2.454900 2.455621 1.416044 1.413701 0.000000 3.521757 2.099971 3.366116 3.772140 1.101662 2.213760 5.125473 5.993196 5.866590 7.334932 7.237020 7.883444 0.000000 3.290212 2.106118 2.885827 4.344758 1.104414 2.208415 5.655260 6.751617 6.122719 8.048122 7.534035 8.395095 1.813034 0.000000 3.591896 3.386062 2.090819 4.200109 2.219982 1.100367 5.146640 6.405784 5.179232 7.480695 6.474575 7.518688 2.804126 2.457786 0.000000 3.019581 2.917329 2.124363 2.829612 2.205479 1.104562 3.753624 4.856068 4.069379 5.964210 5.354829 6.182916 2.447558 3.107696 1.815844 0.000000 4.207158 4.787716 5.358775 2.609348 5.731520 5.636183 2.167408 1.094277 3.444019 2.193850 3.924971 3.456195 5.792503 6.722219 6.683347 5.067767 0.000000 2.971467 4.513375 2.788681 2.727300 4.878230 3.833230 2.183923 3.453061 1.096288 3.928034 2.187137 3.451410 5.569912 5.580325 4.434357 3.646201 4.342396 0.000000 6.076810 7.061150 7.008895 4.584414 7.937483 7.515314 3.430641 2.171096 3.928115 1.095758 3.440217 2.181829 8.096738 8.921722 8.455764 6.869701 2.525147 5.023681 0.000000 5.271883 6.860735 5.294845 4.642741 7.336698 6.275506 3.432842 3.926738 2.172316 3.440570 1.095797 2.179692 7.936815 8.083378 6.819476 5.907332 5.020716 2.511300 4.348539 0.000000 6.478532 7.871244 6.985788 5.332229 8.575750 7.768366 3.918140 3.446359 3.447205 2.182743 2.180676 1.095150 8.964405 9.471299 8.513719 7.203389 4.363986 4.356342 2.515709 2.513366 0.000000 2.2559754 0.4273239 0.3947488 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4107 LenP2D= 13821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.96D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -876.132443514309 -876.155669647153 -0.023226132844 -876.381429175686 -0.225759528533 -876.389839533199 -0.008410357513 -876.395611387717 -0.005771854518 -876.396700765357 -0.001089377640 -876.396757527367 -0.000056762011 -876.396764593599 -0.000007066231 -876.396809438372 -0.000044844773 -876.396809518519 -0.000000080147 -876.396809702159 -0.000000183640 -876.396809826819 -0.000000124660 -876.396809839942 -0.000000013122 -876.396809840572 -0.000000000630 -876.396809840633 -0.000000000062 -876.396809840622 0.000000000012 -876.396809841 16 8.736557587267e+02 -3.648198382799e+03 1.105540870165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30626415e-01 -5.00135211e-02 -3.86735766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.036673373 0.006249338 0.053275162 -0.007424516 0.017379456 0.006958266 -0.005278606 -0.017131923 0.009254800 -0.004289332 -0.001617092 -0.019060041 -0.023384585 0.018881335 -0.016004797 -0.020446489 -0.023865486 -0.012981676 0.012029367 0.000032143 -0.012760715 -0.002378670 0.000488632 -0.000025267 -0.002009471 -0.000884233 0.000085989 0.006327862 0.009994581 0.000867857 0.007404862 -0.009026809 0.002189396 0.010331635 0.000862492 0.000452520 -0.003217386 -0.004616757 -0.000097241 -0.001312910 -0.004665968 -0.005080134 -0.001897850 0.003704115 -0.005667747 -0.003785613 0.004081672 -0.000693321 -0.003766484 0.003067500 -0.000772637 -0.003368245 -0.003614489 -0.000302797 0.002009768 0.003676267 -0.000077136 0.002493956 -0.003338733 0.000421918 0.005289334 0.000343959 0.000017602 0.053275162 0.011762411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.417323289451 -876.417473616780 -0.000150327329 -876.417466400827 0.000007215953 -876.417475684541 -0.000009283714 -876.417422076752 0.000053607789 -876.417421920603 0.000000156149 -876.417422376632 -0.000000456029 -876.417422438422 -0.000000061790 -876.417422483410 -0.000000044989 -876.417422484227 -0.000000000817 -876.417422484280 -0.000000000053 -876.417422484305 -0.000000000025 -876.417422484306 -0.000000000001 -876.417422484 13 8.727654248376e+02 -3.613872460781e+03 1.089042938121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -76.456116 -18.792932 -18.790039 -18.788223 -9.968864 -9.968099 -9.966810 -9.910712 -9.910220 -9.908075 -9.906257 -9.905382 -6.425886 -4.643930 -4.643021 -4.637045 -0.978603 -0.938387 -0.909485 -0.772824 -0.701965 -0.679066 -0.667702 -0.581762 -0.573183 -0.550826 -0.525453 -0.472550 -0.460981 -0.442166 -0.432869 -0.416192 -0.402865 -0.393364 -0.378094 -0.376764 -0.371528 -0.333609 -0.321535 -0.315505 -0.308048 -0.296668 -0.287382 -0.271887 -0.249263 -0.240699 -0.229045 -0.204017 -0.057819 -0.046887 -0.034330 -0.019885 0.005186 0.040817 0.089879 0.098716 0.102642 0.104331 0.124887 0.131751 0.140107 0.144722 0.155943 0.160395 0.162842 0.185359 0.210438 0.220132 0.221212 0.248570 0.263876 0.268257 0.275490 0.278371 0.294571 0.309603 0.312873 0.327961 0.332169 0.334695 0.350999 0.362864 0.370227 0.378421 0.389059 0.393131 0.402591 0.409422 0.418316 0.430196 0.439601 0.457978 0.473300 0.478904 0.487315 0.557645 0.569502 0.602851 0.618373 0.637653 0.658279 0.681804 0.690502 0.697564 0.729505 0.783418 0.804419 0.823779 0.877357 0.888785 0.903449 0.916059 0.936319 0.941708 0.966002 0.982044 1.018695 1.040769 1.061122 1.093410 1.116091 1.140731 1.172189 1.192132 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1.779427 2.069076 2.023482 1.985010 2.014319 2.126786 1.921091 2.128549 1.925362 1.821537 2.268024 2.135506 2.119603 3.522715 1.895127 2.083322 2.612408 2.470239 2.815281 2.826373 2.779855 2.760879 2.819057 2.876393 2.871940 2.968409 2.989203 2.915750 3.007773 2.921914 2.986960 2.894216 2.653353 2.889063 2.945155 2.715526 2.688506 2.548248 3.083374 2.781325 2.676293 2.951828 4.792785 5.076972 5.470991 11.474258 11.455454 11.455361 25.394527 57.409242 57.409905 57.406263 57.406039 57.378840 57.392505 57.395173 57.380978 105.849884 105.849118 105.841754 431.381948 8.727654248376D+02 PT4469.300S Sun Feb 4 19:37:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O C C C C C C C C H H H H H H H H H 1.090435 -0.516577 -0.516675 -0.560474 -0.316648 -0.316614 0.336184 -0.370791 -0.370939 -0.186595 -0.186565 -0.251347 0.241093 0.236317 0.236386 0.241110 0.257505 0.257517 0.231642 0.231629 0.233409 0.00000 -9.96810 -9.96681 -9.91071 -9.91022 -9.90807 -9.90626 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74282 1.22638 0.96529 1.01714 1.14167 0.72355 1.82429 1.81987 1.83092 0.16779 0.16966 0.16552 0.47037 0.40582 0.56324 0.19419 0.12310 0.39439 1.13251 0.85928 0.95062 0.94448 1.04440 1.14880 1.18243 0.34514 0.45973 0.44638 1.13255 0.85923 0.95124 0.95342 1.15586 1.11619 1.09117 0.43616 0.43869 0.37342 1.13243 0.85930 0.94161 0.95011 1.00756 1.24152 1.15086 0.28967 0.50420 0.46980 1.17446 0.81423 0.75281 0.59827 0.85236 0.85006 0.87102 0.09394 0.10177 0.15891 1.17444 0.81420 0.75036 0.61588 0.84444 0.91973 0.81585 0.14230 0.15987 0.10450 1.17449 0.81408 0.77509 0.31549 0.75345 0.94376 0.82080 -0.04306 -0.07819 0.19634 1.17438 0.81412 0.75325 0.53614 0.90990 0.92457 0.78432 0.04915 0.17082 0.23749 1.17436 0.81414 0.75104 0.53273 0.92831 0.90566 0.79119 0.09729 0.10532 0.26317 1.17443 0.81418 0.75786 0.51315 0.91679 0.92139 0.76108 0.03724 0.05326 0.24097 1.17443 0.81416 0.75719 0.51976 0.90783 0.93159 0.75980 -0.01769 0.12189 0.23077 1.17441 0.81421 0.75402 0.52567 0.93350 0.89965 0.77448 0.14754 -0.01006 0.23697 0.51115 0.25332 0.51401 0.25804 0.51169 0.24556 0.51172 0.23961 0.51136 0.23489 0.51106 0.22827 0.51572 0.25554 0.51556 0.25730 0.51565 0.25527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O C C C C C C C C H H H H H H H H H 1.053979 -0.513787 -0.507920 -0.547070 -0.267839 -0.341566 0.327754 -0.354145 -0.363218 -0.190356 -0.199733 -0.250382 0.235525 0.227948 0.242749 0.248670 0.253755 0.260675 0.228740 0.227137 0.229084 0.00000 -3.30854621e-01 -4.11179367e-01 -4.54494834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8409 -1.0451 -1.1552 1.7703 -60.6680 -76.9834 -79.2159 4.4081 4.2129 -0.6072 11.6211 -4.6943 -6.9268 4.4081 4.2129 -0.6072 14.0515 32.3945 -68.9378 32.6675 -8.9653 -46.5372 2.8636 9.8600 -30.6421 -5.0618 -2551.9148 -493.3872 -331.0097 -16.6489 184.4076 -81.6787 21.4911 165.4601 24.8279 -556.9910 -580.4869 -146.0872 -12.7344 72.3461 -23.2007 0 -876.4174225 4.326E-9 7.057E-5 8.6399922,-3.4901192,-5.149873,3.2773171,3.1322115,-0.4514091 C01 [X(C8H9O3P1)] -0.3308546 -0.4111794 -0.4544948 @ 0.000044371 0.000201530 -0.000119737 0.000057843 -0.000079796 -0.000045126 -0.000107203 0.000006030 -0.000107476 -0.000128311 -0.000177843 0.000216554 -0.000139313 0.000082514 0.000087156 0.000225656 -0.000119497 0.000055780 0.000085110 0.000009959 -0.000050244 -0.000042631 0.000016840 0.000019759 -0.000018566 -0.000006146 0.000007311 0.000020140 0.000007937 0.000013158 -0.000016645 -0.000023886 -0.000005010 0.000015231 0.000004021 -0.000023683 0.000017718 -0.000022645 -0.000014109 0.000026370 -0.000007880 0.000006075 -0.000018935 0.000056909 -0.000006773 -0.000017994 0.000054364 -0.000017325 -0.000005677 0.000004554 -0.000003573 -0.000007319 -0.000000170 -0.000012449 0.000001633 0.000000840 -0.000004301 0.000001564 -0.000010254 -0.000008798 0.000006957 0.000002619 0.000012813 175.05756099999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239502 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.05756099999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23124.inp" -scrdir="/scratch/" chk=000239502-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 000239502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000081 0.063916 0.025528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.270260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.6466545279 146 336 146 48 48 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 21 21 21 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 0 175.05756099999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761895 0.000000 1.780526 2.551317 0.000000 1.808287 2.605328 2.770569 0.000000 2.703348 1.495439 2.425159 3.397775 0.000000 2.655866 2.451947 1.494381 3.145760 1.544961 0.000000 2.799919 3.976681 3.582332 1.415397 4.731157 4.198915 0.000000 3.972431 4.909720 4.948044 2.415342 5.777365 5.418307 1.414363 0.000000 3.259265 4.745963 3.539534 2.476348 5.305694 4.430899 1.417158 2.462553 0.000000 5.147074 6.256856 5.985312 3.711207 7.085462 6.566717 2.438969 1.411565 2.832369 0.000000 4.620680 6.130249 4.895614 3.752137 6.712113 5.789538 2.440955 2.830955 1.413723 2.445785 0.000000 5.416590 6.779960 5.971041 4.237205 7.493366 6.731475 2.822990 2.454901 2.455622 1.416044 1.413702 0.000000 3.521757 2.099971 3.366116 3.772140 1.101662 2.213760 5.125474 5.993196 5.866590 7.334932 7.237020 7.883445 0.000000 3.290212 2.106118 2.885826 4.344758 1.104413 2.208415 5.655260 6.751616 6.122719 8.048122 7.534034 8.395095 1.813033 0.000000 3.591897 3.386062 2.090819 4.200110 2.219982 1.100368 5.146641 6.405784 5.179232 7.480696 6.474575 7.518688 2.804126 2.457786 0.000000 3.019582 2.917329 2.124362 2.829612 2.205479 1.104562 3.753624 4.856068 4.069379 5.964211 5.354828 6.182916 2.447558 3.107695 1.815844 0.000000 4.207158 4.787716 5.358774 2.609348 5.731519 5.636183 2.167408 1.094277 3.444020 2.193850 3.924971 3.456195 5.792503 6.722218 6.683347 5.067767 0.000000 2.971467 4.513374 2.788681 2.727300 4.878230 3.833229 2.183923 3.453061 1.096288 3.928034 2.187137 3.451410 5.569911 5.580325 4.434357 3.646201 4.342395 0.000000 6.076810 7.061149 7.008895 4.584413 7.937482 7.515313 3.430640 2.171096 3.928115 1.095757 3.440217 2.181829 8.096738 8.921721 8.455764 6.869700 2.525147 5.023680 0.000000 5.271883 6.860735 5.294846 4.642742 7.336698 6.275506 3.432843 3.926739 2.172317 3.440570 1.095797 2.179692 7.936816 8.083378 6.819477 5.907332 5.020716 2.511300 4.348539 0.000000 6.478532 7.871244 6.985788 5.332229 8.575750 7.768365 3.918139 3.446360 3.447205 2.182743 2.180676 1.095150 8.964405 9.471298 8.513719 7.203388 4.363986 4.356341 2.515710 2.513365 0.000000 C8H9O3P 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 0 175.05756099999996 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,2,3,4,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21POOOCCC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s7;s8;s9;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2559748 0.4273239 0.3947489 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22433 LenC2= 4107 LenP2D= 13821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.96D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -876.139224058210 -876.098750331324 0.040473726886 -876.395026154740 -0.296275823416 -876.405820949442 -0.010794794702 -876.414974338051 -0.009153388609 -876.417195135588 -0.002220797537 -876.417356818560 -0.000161682972 -876.417366157251 -0.000009338691 -876.417368022984 -0.000001865733 -876.417439999567 -0.000071976584 -876.417440052586 -0.000000053019 -876.417440173135 -0.000000120549 -876.417440293732 -0.000000120597 -876.417440309729 -0.000000015997 -876.417440311349 -0.000000001620 -876.417440311457 -0.000000000108 -876.417440311465 -0.000000000009 -876.417440311464 0.000000000001 -876.417440311 18 8.727653897983e+02 -3.613872365690e+03 1.089042881053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 3.00D+02 8.53D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 6.65D+01 1.42D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 3.27D-01 9.74D-02. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 1.35D-04 1.45D-03. 47 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 3.78D-08 2.53D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 4.07D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 7.45D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.264 -1.080 107.202 -1.737 -4.205 70.122 288.291 -0.884 234.142 2.328 -16.353 117.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.800S Sun Feb 4 19:40:14 2018 -76.45613 -18.79291 -18.79005 -18.78821 -9.96888 -9.96811 -9.96679 -9.91071 -9.91022 -9.90807 -9.90625 -9.90538 -6.42590 -4.64394 -4.64303 -4.63705 -0.97860 -0.93838 -0.90949 -0.77283 -0.70197 -0.67906 -0.66770 -0.58177 -0.57319 -0.55082 -0.52545 -0.47256 -0.46099 -0.44217 -0.43287 -0.41619 -0.40287 -0.39336 -0.37809 -0.37677 -0.37152 -0.33361 -0.32153 -0.31550 -0.30805 -0.29667 -0.28738 -0.27189 -0.24927 -0.24070 -0.22904 -0.20401 -0.05782 -0.04690 -0.03434 -0.01988 0.00518 0.04080 0.08989 0.09870 0.10264 0.10432 0.12487 0.13175 0.14011 0.14471 0.15594 0.16040 0.16286 0.18535 0.21043 0.22013 0.22120 0.24855 0.26387 0.26825 0.27547 0.27835 0.29455 0.30961 0.31286 0.32795 0.33216 0.33472 0.35102 0.36286 0.37023 0.37844 0.38907 0.39309 0.40259 0.40941 0.41834 0.43023 0.43960 0.45799 0.47328 0.47892 0.48743 0.55764 0.56948 0.60288 0.61838 0.63765 0.65830 0.68179 0.69050 0.69758 0.72951 0.78341 0.80441 0.82377 0.87735 0.88879 0.90343 0.91606 0.93633 0.94170 0.96599 0.98206 1.01868 1.04075 1.06111 1.09336 1.11609 1.14072 1.17218 1.19212 1.25307 1.29923 1.46876 1.55976 1.59095 1.77042 4.62219 4.63671 4.70494 6.24093 22.26479 22.44139 22.51854 22.55299 22.55629 22.62613 22.66228 22.76463 41.44317 41.47743 41.57616 166.59426 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 P O O O C C C C C C C C H H H H H H H H H 1.053862 -0.513745 -0.507888 -0.547124 -0.268020 -0.341637 0.328233 -0.354090 -0.363486 -0.190402 -0.199716 -0.250410 0.235601 0.228003 0.242782 0.248698 0.253747 0.260618 0.228757 0.227114 0.229104 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 C C C C C C C C 1.053862 -0.513745 -0.507888 -0.547124 0.195583 0.149844 0.328233 -0.100344 -0.102868 0.038355 0.027398 -0.021306 0.00000 -3.05669222e-01 3.71756630e-01 5.03887882e-01 1.75263554e+02 -1.08047611e+00 1.07201537e+02 -1.73698596e+00 -4.20502056e+00 7.01217259e+01 -14.2998 -0.0018 -0.0017 -0.0017 5.2601 8.0393 29.6945 45.1447 75.3630 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 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