Gaussian 09 GINC-KIMIK2034 CBGUSER 000152392 EM64L-G09RevD.01 2-Sep-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 219.0670609999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6503.inp" -scrdir="/scratch/" chk=000152392.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 000152392 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 1 1 1 1 2 2 3 4 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 3 4 5 7 9 10 25 26 10 10 16 17 9 11 12 18 19 13 20 14 21 15 22 15 23 24 1.6102 1.6102 1.489 1.8053 1.4311 1.3642 0.9809 0.9809 1.2234 1.5015 1.0946 1.0947 1.497 1.3922 1.3922 1.0968 1.0969 1.3949 1.0866 1.3949 1.0866 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 1 1 1 10 10 16 9 9 11 2 2 2 8 8 18 2 2 6 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 7 5 7 7 10 25 26 10 16 17 16 17 17 11 12 12 8 18 19 18 19 19 6 7 7 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 103.9699 116.1649 102.5021 116.1483 102.5068 113.7101 115.4923 119.1574 119.1558 113.5854 108.2083 108.6054 108.5949 108.5631 109.2168 119.8007 119.8084 120.3909 107.0354 110.0242 110.0219 110.6909 110.6827 108.3877 126.2027 109.3557 124.4415 119.8061 120.8391 119.3546 119.7979 120.8472 119.3547 120.0038 120.0068 119.9894 119.9994 120.0111 119.9896 120.0019 120.0048 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 5 7 3 5 7 3 3 3 4 4 4 5 5 5 10 10 10 9 9 1 1 16 16 17 17 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 25 25 25 26 26 26 10 16 17 10 16 17 10 16 17 8 18 19 6 7 2 6 2 6 2 6 2 18 19 2 18 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 -75.281 53.6362 178.2357 75.2599 -53.6674 -178.2603 -66.2029 173.1404 54.6939 -173.8089 65.5344 -52.9121 60.0028 -60.6539 -179.1004 179.9967 59.6662 -59.684 0.0124 179.8949 179.7481 -0.3668 -59.8131 120.072 58.8275 -121.2874 -89.9814 29.9226 150.122 89.9971 -150.0989 -29.8995 179.9869 0.1142 0.0085 -179.8642 -179.9803 -0.1122 -0.0019 179.8662 -0.0096 -179.9651 179.865 -0.0905 -0.0037 179.962 -179.8738 0.0919 0.0041 -179.9777 179.9596 -0.0222 0.0026 179.9844 -179.9631 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5807 LenP2D= 18798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00162 0.00215 0.00496 0.00932 0.01652 0.01875 0.02157 0.02158 0.02158 0.02163 0.02171 0.02185 0.02193 0.02295 0.02737 0.04493 0.04626 0.06065 0.06236 0.06750 0.07344 0.08488 0.09273 0.10124 0.11446 0.11793 0.13269 0.14617 0.14880 0.15954 0.15978 0.16004 0.16006 0.16076 0.16788 0.18050 0.21960 0.22000 0.22258 0.23548 0.24094 0.24437 0.24832 0.25820 0.26329 0.29660 0.30167 0.33599 0.34113 0.34195 0.34348 0.34431 0.34674 0.35221 0.35261 0.35271 0.35280 0.35658 0.40663 0.42410 0.42712 0.46407 0.46521 0.47000 0.47405 0.48560 0.49574 0.51250 0.55291 0.58812 0.93633 RFO step: Lambda=-5.34960920D-08. 1 2 3 0.00180640 0.00000171 0.00000000 0.00000100 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.25721 3.25917 3.00343 3.55637 2.88780 2.59151 1.89917 1.87117 2.38918 2.87024 2.07792 2.08710 2.85074 2.68045 2.68200 2.07931 2.08375 2.66858 2.07299 2.66749 2.07047 2.67325 2.07003 2.67350 2.06970 2.07047 1.77473 2.04113 1.81264 2.01883 1.71804 2.05031 2.04211 1.92751 1.99956 1.94564 1.91277 1.84683 1.94201 1.91381 1.89993 2.09965 2.10043 2.08310 1.93680 1.77876 1.87027 1.96533 1.96315 1.93878 2.16590 1.94499 2.17217 2.10132 2.08784 2.09402 2.09872 2.08331 2.10107 2.09371 2.09413 2.09535 2.09638 2.09199 2.09482 2.09313 2.09457 2.09549 2.55937 -1.50778 0.78179 1.55972 -0.67074 -2.87105 -0.90840 -3.06614 1.17116 -2.72925 1.39618 -0.64970 1.37575 -0.78200 -2.82788 -1.58800 2.59895 0.56146 -0.01809 3.13956 -2.59800 0.55972 -0.45693 2.70079 1.64594 -1.47953 -1.57982 0.40152 2.60836 1.56172 -2.74013 -0.53329 3.13797 -0.00044 -0.00357 3.14121 -3.13648 -0.00784 0.00505 3.13370 0.00052 3.14102 3.13891 -0.00377 -0.00349 3.13661 -3.13201 0.00809 0.00109 -3.14014 -3.13941 0.00254 0.00039 -3.14156 -3.13970 0.00153 0.00002 -0.00006 -0.00001 0.00001 0.00011 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00011 -0.00001 -0.00011 0.00028 -0.00009 -0.00009 -0.00007 0.00002 0.00005 0.00005 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00020 0.00021 0.00008 0.00010 -0.00005 -0.00018 -0.00001 -0.00005 0.00034 0.00031 -0.00010 0.00015 -0.00026 0.00015 -0.00024 -0.00004 0.00005 -0.00001 -0.00008 -0.00019 -0.00008 0.00007 0.00014 0.00010 -0.00004 -0.00013 0.00017 0.00002 -0.00007 0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00035 0.00045 0.00044 -0.00007 -0.00025 -0.00004 0.00093 0.00112 0.00137 0.00114 0.00133 0.00158 0.00115 0.00134 0.00159 0.00061 0.00067 0.00068 0.00009 -0.00002 -0.00210 -0.00220 -0.00219 -0.00230 -0.00256 -0.00267 -0.00044 -0.00068 -0.00038 -0.00041 -0.00065 -0.00034 -0.00002 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00007 0.00001 0.00002 0.00000 0.00004 0.00001 0.00005 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 0.00001 -0.00004 -0.00004 -0.00009 -0.00007 0.00000 0.00008 0.00024 0.00003 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00020 -0.00013 0.00003 -0.00008 -0.00009 0.00009 0.00006 -0.00020 0.00005 0.00013 -0.00015 0.00003 0.00004 -0.00007 0.00001 0.00009 -0.00009 0.00000 0.00002 -0.00010 -0.00001 0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00112 -0.00114 -0.00109 0.00126 0.00132 0.00131 0.00072 0.00069 0.00073 0.00054 0.00050 0.00055 0.00065 0.00061 0.00066 -0.00036 -0.00036 -0.00038 0.00024 0.00039 -0.00015 0.00000 -0.00022 -0.00007 -0.00022 -0.00008 0.00065 0.00057 0.00066 0.00068 0.00059 0.00069 0.00001 -0.00003 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00005 -0.00002 -0.00006 0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00007 0.00008 0.00000 0.00012 0.00004 -0.00010 -0.00002 -0.00003 0.00005 0.00008 -0.00018 0.00000 -0.00003 0.00052 -0.00006 -0.00003 -0.00007 0.00003 0.00006 0.00006 -0.00001 -0.00007 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00011 0.00002 -0.00014 -0.00009 0.00005 -0.00026 0.00039 0.00044 -0.00026 0.00018 -0.00022 0.00008 -0.00023 0.00005 -0.00004 -0.00001 -0.00005 -0.00029 -0.00009 0.00011 0.00012 0.00016 -0.00002 -0.00016 0.00018 0.00001 -0.00007 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00077 -0.00069 -0.00065 0.00119 0.00107 0.00127 0.00165 0.00181 0.00211 0.00167 0.00183 0.00213 0.00179 0.00195 0.00225 0.00025 0.00031 0.00030 0.00033 0.00037 -0.00224 -0.00220 -0.00241 -0.00237 -0.00279 -0.00275 0.00021 -0.00011 0.00029 0.00027 -0.00006 0.00034 -0.00002 -0.00001 -0.00007 -0.00006 -0.00003 0.00002 0.00003 0.00007 0.00004 0.00001 0.00003 0.00000 0.00006 0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00007 -0.00001 -0.00009 -0.00001 -0.00007 0.00002 3.25729 3.25898 3.00342 3.55634 2.88833 2.59145 1.89914 1.87109 2.38922 2.87031 2.07798 2.08709 2.85067 2.68047 2.68202 2.07929 2.08373 2.66856 2.07300 2.66750 2.07046 2.67326 2.07003 2.67350 2.06971 2.07047 1.77473 2.04120 1.81276 2.01886 1.71790 2.05022 2.04216 1.92725 1.99995 1.94609 1.91251 1.84701 1.94179 1.91390 1.89970 2.09970 2.10039 2.08310 1.93675 1.77848 1.87018 1.96544 1.96327 1.93894 2.16589 1.94483 2.17235 2.10133 2.08778 2.09407 2.09871 2.08337 2.10103 2.09370 2.09414 2.09535 2.09638 2.09199 2.09481 2.09314 2.09455 2.09550 2.55860 -1.50848 0.78113 1.56090 -0.66967 -2.86978 -0.90674 -3.06433 1.17327 -2.72758 1.39801 -0.64757 1.37754 -0.78005 -2.82563 -1.58775 2.59926 0.56176 -0.01776 3.13993 -2.60024 0.55752 -0.45935 2.69841 1.64315 -1.48227 -1.57961 0.40140 2.60864 1.56199 -2.74019 -0.53295 3.13795 -0.00045 -0.00364 3.14114 -3.13651 -0.00782 0.00508 3.13377 0.00055 3.14103 3.13894 -0.00377 -0.00343 3.13664 -3.13199 0.00808 0.00114 -3.14018 -3.13934 0.00252 0.00030 -3.14156 -3.13977 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000014 0.008553 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221425e-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 R25 R26 1 1 1 1 2 2 3 4 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 3 4 5 7 9 10 25 26 10 10 16 17 9 11 12 18 19 13 20 14 21 15 22 15 23 24 1.7236 1.7247 1.5893 1.882 1.5282 1.3714 1.005 0.9902 1.2643 1.5189 1.0996 1.1044 1.5085 1.4184 1.4193 1.1003 1.1027 1.4122 1.097 1.4116 1.0956 1.4146 1.0954 1.4148 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 1 1 1 1 1 10 10 16 9 9 11 2 2 2 8 8 18 2 2 6 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 7 5 7 7 10 25 26 10 16 17 16 17 17 11 12 12 8 18 19 18 19 19 6 7 7 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 101.6847 116.948 103.8569 115.6705 98.4363 117.474 117.0045 110.4381 114.5666 111.4772 109.5934 105.8153 111.2691 109.6534 108.8579 120.3011 120.3458 119.3531 110.9707 101.9157 107.1586 112.6053 112.4804 111.0839 124.0971 111.44 124.456 120.3967 119.6246 119.9784 120.2481 119.365 120.3827 119.9606 119.9846 120.0547 120.1135 119.8619 120.0245 119.9275 120.0098 120.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 5 7 3 5 7 3 3 3 4 4 4 5 5 5 10 10 10 9 9 1 1 16 16 17 17 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 25 25 25 26 26 26 10 16 17 10 16 17 10 16 17 8 18 19 6 7 2 6 2 6 2 6 2 18 19 2 18 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 146.6412 -86.3896 44.793 89.3652 -38.4306 -164.4991 -52.0473 -175.6772 67.1025 -156.3748 79.9954 -37.225 78.8245 -44.8054 -162.0258 -90.9857 148.909 32.1694 -1.0364 179.8836 -148.8545 32.0695 -26.1803 154.7437 94.3053 -84.7708 -90.5169 23.0053 149.4478 89.48 -156.9978 -30.5553 179.7923 -0.0252 -0.2046 179.978 -179.7073 -0.449 0.2895 179.5479 0.0296 179.9673 179.8464 -0.2159 -0.1999 179.7144 -179.4507 0.4636 0.0625 -179.917 -179.8752 0.1453 0.0226 -179.9979 -179.8916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.0670609999999 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.976647 0.000000 1.610172 4.404295 0.000000 1.610217 5.001804 2.537180 0.000000 1.488978 4.562431 2.631369 2.631170 0.000000 2.986311 2.308525 3.113333 4.503787 3.151958 0.000000 1.805259 2.339546 2.666477 2.666599 2.763648 2.414290 0.000000 6.327432 2.354638 6.630122 7.321845 6.811994 4.184311 4.675624 0.000000 5.135879 1.431121 5.374403 6.321527 5.525464 2.719868 3.670856 1.496980 0.000000 2.771739 1.364249 3.194811 4.031680 3.302257 1.223353 1.501494 3.623007 2.364291 0.000000 7.022083 3.183246 7.099451 7.904229 7.716276 5.015485 5.358652 1.392173 2.500117 4.425142 0.000000 7.023966 3.183515 7.576042 7.956311 7.340669 5.015653 5.357827 1.392214 2.500248 4.425444 2.416086 0.000000 8.246175 4.399348 8.391097 9.008607 8.960672 6.367106 6.518584 2.411286 3.781919 5.706793 1.394866 2.789847 0.000000 8.247756 4.399514 8.797966 9.054291 8.639348 6.367256 6.517868 2.411282 3.782015 5.707017 2.789729 1.394936 2.415962 0.000000 8.795256 4.895428 9.160248 9.534447 9.372410 6.944998 7.026737 2.784282 4.281262 6.249886 2.415852 2.416164 1.394666 1.395019 0.000000 2.385773 2.586979 3.609302 2.903167 3.015108 3.099503 1.094566 4.751286 3.939998 2.121482 5.565961 5.160756 6.596409 6.258246 6.899654 0.000000 2.391338 2.578921 2.815650 2.801205 3.652959 3.105415 1.094745 4.742110 3.934995 2.121208 5.153517 5.553024 6.248721 6.582017 6.886771 1.784754 0.000000 5.304275 2.079878 5.211533 6.562576 5.767021 2.697849 4.025575 2.145698 1.096756 2.650841 2.646004 3.361487 4.016811 4.520296 4.780173 4.543783 4.177333 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49981 -18.81809 -18.79898 -18.79370 -18.77001 -18.72023 -10.04245 -9.95891 -9.93015 -9.91778 -9.90978 -9.90967 -9.90952 -9.90924 -9.90909 -6.47881 -4.69537 -4.69496 -4.69197 -1.04331 -1.02287 -0.96577 -0.96226 -0.90638 -0.79770 -0.74419 -0.71256 -0.68856 -0.65125 -0.60583 -0.55992 -0.54814 -0.54292 -0.52479 -0.47939 -0.46260 -0.45986 -0.43792 -0.42939 -0.41549 -0.40438 -0.40207 -0.38945 -0.38231 -0.37751 -0.35114 -0.34753 -0.33950 -0.33838 -0.32693 -0.30973 -0.30307 -0.29744 -0.29260 -0.27031 -0.24724 -0.24033 -0.23864 -0.23640 -0.22937 -0.05049 -0.04741 -0.04039 -0.01065 0.01913 0.06350 0.07403 0.08635 0.09138 0.09233 0.10722 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74218 1.22743 0.95209 1.02900 1.04485 0.12155 1.83439 1.83341 1.82909 0.16416 0.16481 0.16645 0.62137 0.59564 0.54554 0.39861 0.15261 0.27040 1.13234 0.85927 0.95239 0.87300 1.00409 1.21490 1.23148 0.13877 0.39569 0.41667 1.13217 0.85967 0.92179 0.94315 1.11412 1.30613 1.09382 0.39731 0.55087 0.36318 1.13216 0.85967 0.92137 0.94083 1.05085 1.19514 1.26935 0.31931 0.47754 0.52337 1.13253 0.85917 0.95433 0.99154 1.18847 1.03628 1.17181 0.47355 0.33733 0.45817 1.13251 0.85915 0.97844 0.84726 1.28455 1.06326 1.04295 0.40848 0.27012 0.30592 1.17402 0.81418 0.70729 0.81075 0.88837 0.94731 0.95479 0.13026 0.20440 0.23330 1.17432 0.81392 0.75730 0.35852 0.88497 0.85339 0.88237 -0.10961 -0.01348 -0.09214 1.17428 0.81411 0.74410 0.68203 0.81570 0.89627 0.93156 0.05292 0.15120 0.18783 1.17452 0.81407 0.80418 0.17963 0.83256 0.84201 0.80741 0.01932 0.08408 0.10601 1.17436 0.81401 0.75485 0.53151 0.90090 0.84396 0.88827 0.11455 0.16025 0.21931 1.17436 0.81401 0.75491 0.53199 0.90046 0.85651 0.87602 0.11082 0.23059 0.15165 1.17438 0.81411 0.75694 0.50175 0.89625 0.85235 0.87680 0.05622 0.19992 0.10128 1.17438 0.81411 0.75697 0.50220 0.89665 0.84234 0.88611 0.06004 0.12045 0.17678 1.17439 0.81414 0.75726 0.51378 0.91223 0.84140 0.86961 0.16619 0.12275 0.06446 0.49997 0.19452 0.50003 0.20282 0.51606 0.24896 0.51582 0.24725 0.52010 0.23866 0.51995 0.23770 0.52033 0.24537 0.52027 0.24503 0.52012 0.24302 0.46861 0.13034 0.46743 0.13030 -0.7704 3.2691 0.4231 3.3852 -68.4315 -100.1998 -92.0162 15.6639 6.4569 3.6832 18.4510 -13.3173 -5.1337 15.6639 6.4569 3.6832 53.2938 -7.1543 9.1765 -59.5961 105.6038 23.4025 -35.4957 -2.6101 4.5637 -17.6566 -4959.2349 -500.4958 -453.5342 342.4495 320.0370 -21.2275 9.7891 50.1192 10.5610 -1255.2829 -1099.8623 -163.2273 -5.7238 6.8803 1.1249 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 0 219.0670609999999 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.982769 0.000000 1.723641 4.531371 0.000000 1.724676 5.119279 2.673864 0.000000 1.589346 4.592200 2.824873 2.806315 0.000000 3.099152 2.328748 2.778486 4.503665 3.886237 0.000000 1.881951 2.389633 2.840149 2.732876 2.971127 2.465428 0.000000 5.651865 2.502213 5.998514 7.128512 5.720147 3.449545 4.565466 0.000000 5.220755 1.528159 5.465611 6.506203 5.701119 2.791875 3.816935 1.508545 0.000000 2.818123 1.371370 3.164851 4.070440 3.642887 1.264302 1.518867 3.282747 2.473671 0.000000 6.596943 3.353593 7.184883 7.998606 6.491813 4.761435 5.442308 1.418434 2.539071 4.371936 0.000000 5.568236 3.345339 5.685925 7.204031 5.448763 3.348507 4.920769 1.419255 2.540344 3.612359 2.449461 0.000000 7.350603 4.589165 7.967430 8.833665 6.961745 5.715237 6.451267 2.456245 3.837790 5.441812 1.412151 2.828731 0.000000 6.441116 4.581191 6.645377 8.119069 5.998493 4.602997 6.015670 2.454631 3.837066 4.850627 2.825687 1.411575 2.449420 0.000000 7.281442 5.093350 7.730059 8.888870 6.736624 5.650640 6.701765 2.836326 4.344866 5.641827 2.447573 2.449075 1.414623 1.414758 0.000000 2.477647 2.486643 3.798050 3.104538 3.145238 3.316923 1.099588 4.611141 3.997543 2.174333 5.221239 5.144660 6.190648 6.123979 6.592019 0.000000 2.427856 2.937733 3.046947 2.662070 3.804254 2.959779 1.104446 5.315385 4.318303 2.157579 6.218084 5.757727 7.333702 6.945718 7.654209 1.792752 0.000000 6.010747 2.059207 6.341145 7.134950 6.562094 3.738686 4.407774 2.182310 1.100323 3.249619 2.692379 3.440506 4.089530 4.615332 4.874985 4.441335 4.754165 0.000000 5.287205 2.131995 5.176816 6.583306 5.921913 2.416112 4.031664 2.182586 1.102673 2.560256 3.418689 2.719683 4.600944 4.106991 4.875519 4.480511 4.398203 1.816460 0.000000 6.969999 3.428415 7.667619 8.215155 6.986376 5.247190 5.598740 2.180281 2.744084 4.656646 1.096981 3.443150 2.178447 3.922666 3.441757 5.250057 6.262670 2.468094 3.737973 0.000000 5.126021 3.405778 4.947209 6.776927 5.158799 2.674129 4.654570 2.177103 2.740741 3.295368 3.439982 1.095645 3.924331 2.181152 3.444249 5.104538 5.416596 3.768701 2.517265 4.344834 0.000000 8.201515 5.402231 8.936197 9.616412 7.749696 6.728579 7.257374 3.447709 4.714777 6.350792 2.177216 3.924142 1.095413 3.442560 2.180194 6.872271 8.129106 4.786447 5.549370 2.507738 5.019741 0.000000 6.705721 5.389396 6.748153 8.422047 6.152994 4.989330 6.557916 3.445733 4.713924 5.433098 3.920926 2.175236 3.442173 1.095241 2.179848 6.763399 7.498379 5.571368 4.813142 5.017903 2.511072 4.348029 0.000000 8.090345 6.152091 8.557575 9.705312 7.386770 6.631002 7.649081 3.931968 5.440507 6.653146 3.440327 3.441595 2.179902 2.180592 1.095643 7.504847 8.637200 5.951106 5.951670 4.346702 4.349933 2.511219 2.511644 0.000000 2.278321 4.020685 1.004996 3.503066 3.246108 1.959431 2.856636 5.271822 4.739842 2.670671 6.541367 4.902954 7.343138 5.928645 7.078588 3.877312 3.150030 5.661261 4.336689 7.073440 4.085976 8.354780 6.038281 7.938821 0.000000 2.318394 6.016180 3.131089 0.990179 2.970120 5.286755 3.650659 7.903552 7.382764 4.944353 8.754332 7.876571 9.497304 8.692718 9.469222 3.947486 3.651602 8.052808 7.457685 9.017585 7.434789 10.267815 8.910765 10.220546 4.067836 0.000000 1.0833588 0.2398063 0.2258561 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5995 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1065.38252101285 -1065.18857914590 0.193941866945 -1065.63885544249 -0.450276296588 -1065.74812574025 -0.109270297759 -1065.90784784823 -0.159722107985 -1065.91747070762 -0.009622859389 -1065.92208950535 -0.004618797730 -1065.92267872075 -0.000589215396 -1065.92271122941 -0.000032508662 -1065.92271256693 -0.000001337516 -1065.92270362243 0.000008944494 -1065.92270362999 -0.000000007559 -1065.92270376017 -0.000000130178 -1065.92270381728 -0.000000057114 -1065.92270383705 -0.000000019762 -1065.92270383750 -0.000000000452 -1065.92270383752 -0.000000000021 -1065.92270383755 -0.000000000031 -1065.92270384 18 1.063117034808e+03 -4.672730069388e+03 1.461974329439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03092083e-01 1.28616757e+00 1.66479496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.059772641 0.011564323 0.001266781 0.007776201 0.018259674 -0.014722812 0.008473023 0.019342518 0.065447996 0.026569428 0.055572712 -0.034554880 0.040450919 -0.098183161 -0.032728667 0.002636135 -0.030412985 0.024852535 -0.008282113 0.017324219 -0.002939769 0.014883408 -0.008074569 0.006188703 -0.025789383 -0.015385187 0.012198255 0.015528768 0.017434250 -0.014268428 -0.002287334 0.007864435 0.008358222 -0.002488264 -0.006250083 -0.009427260 -0.004722084 0.009258493 0.006969524 -0.004972154 -0.004526360 -0.010396150 -0.011494347 0.004284561 -0.003654036 -0.000475805 0.003108626 -0.005447966 -0.003022897 0.005967809 -0.002808418 0.003573263 -0.000827496 0.005467690 0.003537704 -0.005521008 -0.000423081 0.004376065 0.001125574 0.005210730 0.004253296 -0.004829573 -0.002336991 -0.003009892 0.004579343 0.003576993 -0.003107491 -0.002377156 -0.005193157 -0.006128659 0.002197070 -0.001647957 0.000320914 -0.003225615 0.006082730 0.003173936 0.001729584 -0.005070589 0.098183161 0.020149902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.96945473389 -1065.96950126642 -0.000046532526 -1065.96950038955 0.000000876866 -1065.96950154556 -0.000001156008 -1065.96950165041 -0.000000104851 -1065.96950167916 -0.000000028745 -1065.96950167973 -0.000000000567 -1065.96950167983 -0.000000000107 -1065.96950167986 -0.000000000023 -1065.96950167987 -0.000000000010 -1065.96950168 10 1.061570485336e+03 -4.682347816167e+03 1.467542872651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.504204 -18.839142 -18.798792 -18.798709 -18.781260 -18.744510 -10.071244 -9.980175 -9.952993 -9.933262 -9.923362 -9.921531 -9.920858 -9.919597 -9.919176 -6.474825 -4.691887 -4.691159 -4.689449 -1.042407 -0.973336 -0.963131 -0.930164 -0.877747 -0.794678 -0.744692 -0.714413 -0.689151 -0.652748 -0.590000 -0.563117 -0.554702 -0.524833 -0.493710 -0.479897 -0.470250 -0.462156 -0.451123 -0.434970 -0.427085 -0.420700 -0.401403 -0.388899 -0.384167 -0.379588 -0.365205 -0.343911 -0.336189 -0.328506 -0.326868 -0.322719 -0.311589 -0.292585 -0.288548 -0.274755 -0.266501 -0.242395 -0.240654 -0.239377 -0.236211 -0.085506 -0.065436 -0.051887 -0.036529 -0.002824 0.024726 0.044683 0.063853 0.068527 0.082393 0.088719 0.091428 0.107410 0.117781 0.122405 0.127580 0.136475 0.138756 0.143341 0.154420 0.165225 0.170810 0.186082 0.210503 0.215273 0.246605 0.248992 0.256831 0.261947 0.271653 0.281048 0.288696 0.303758 0.320930 0.327780 0.332006 0.343471 0.355473 0.359574 0.371142 0.378358 0.382724 0.386650 0.404434 0.405673 0.413594 0.427267 0.435616 0.445328 0.455910 0.467138 0.478686 0.481179 0.512626 0.521101 0.586463 0.593754 0.601955 0.607884 0.612454 0.618999 0.635633 0.644713 0.659390 0.671251 0.709639 0.722807 0.738498 0.750981 0.764756 0.773981 0.791874 0.815698 0.826521 0.839452 0.869174 0.878079 0.897850 0.905193 0.922558 0.930242 0.966304 0.981840 0.991999 1.018105 1.029809 1.043212 1.098763 1.118404 1.136167 1.166823 1.196211 1.241387 1.292537 1.305291 1.402423 1.454034 1.478738 1.654972 1.659447 1.724679 4.625574 4.639195 4.681016 6.152148 22.285398 22.350270 22.502030 22.538552 22.575659 22.582266 22.637801 22.657993 22.760270 41.397480 41.452624 41.478171 41.500463 41.528358 166.501875 106.133261 29.115355 29.117927 29.117181 29.117636 29.119002 15.958030 15.957772 15.952646 15.955414 15.955095 15.956153 15.955990 15.954867 15.955748 15.607230 14.673378 14.672814 14.675428 2.486630 2.563540 2.792858 2.753441 2.851325 1.503012 1.596353 1.630895 1.609074 1.727253 2.111405 1.461241 1.720393 1.707532 1.729814 1.127233 1.744371 1.394308 1.802458 1.640622 1.573785 1.583500 1.497604 1.244828 1.949978 1.493103 1.766922 1.393784 2.176789 1.613627 1.604307 2.318425 1.433407 2.281980 2.256061 2.310583 2.374037 1.928649 1.216557 1.599581 2.263053 2.346192 1.657565 1.379296 3.015096 2.356887 2.280251 2.204162 1.821705 1.712901 1.325881 1.632963 1.940155 1.484141 1.395506 1.355327 1.276173 1.260928 1.769885 1.301590 1.468217 1.959443 1.368204 1.764594 0.962669 1.308562 1.418559 1.554760 1.340445 1.449167 1.564217 1.453688 1.565849 1.512521 1.759063 1.736840 1.883938 1.732382 1.894245 1.983337 1.854218 1.725608 2.065174 1.770044 2.042798 1.984340 2.364164 2.050184 2.586438 2.512464 2.326103 2.160548 2.081961 2.347119 2.019570 2.028919 2.425839 2.280240 2.149997 2.935741 2.621967 2.473041 2.524890 2.027047 2.426880 2.357843 2.771137 2.485188 2.677170 2.616671 2.551884 2.664824 2.752379 2.710046 2.794138 3.031378 3.060340 2.848531 2.901035 2.537691 2.795985 2.805730 3.004274 2.978547 2.903318 2.973346 2.868063 2.879243 2.646676 2.653706 2.753079 2.671364 2.926222 2.937009 2.886863 2.707433 4.642313 4.488027 3.354084 4.954035 5.089202 5.255384 11.472556 11.486207 11.511714 25.409153 57.409199 57.404372 57.409123 57.406341 57.397730 57.392451 57.387305 57.395468 57.381241 105.856836 105.851628 105.849026 105.849276 105.841461 431.333010 1.061570485336D+03 PT6216.800S Sat Sep 2 10:53:15 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 26 P O O O O O C C C C C C C C C H H H H H H H H H H H 1.306425 -0.218613 -0.682191 -0.689596 -0.603177 -0.192643 -0.864661 0.490435 -0.450000 0.336210 -0.401965 -0.401333 -0.230005 -0.230027 -0.236208 0.305516 0.297154 0.234983 0.236930 0.241241 0.242341 0.234299 0.234709 0.236855 0.401049 0.402271 0.00000 -18.74451 -10.07124 -9.98017 -9.95299 -9.93326 -9.92336 -9.92153 -9.92086 -9.91960 -9.91918 -6.47482 -4.69189 -4.69116 -4.68945 -1.04241 -0.97334 -0.96313 -0.93016 -0.87775 -0.79468 -0.74469 -0.71441 -0.68915 -0.65275 -0.59000 -0.56312 -0.55470 -0.52483 -0.49371 -0.47990 -0.47025 -0.46216 -0.45112 -0.43497 -0.42708 -0.42070 -0.40140 -0.38890 -0.38417 -0.37959 -0.36521 -0.34391 -0.33619 -0.32851 -0.32687 -0.32272 -0.31159 -0.29258 -0.28855 -0.27475 -0.26650 -0.24239 -0.24065 -0.23938 -0.23621 -0.08551 -0.06544 -0.05189 -0.03653 -0.00282 0.02473 0.04468 0.06385 0.06853 0.08239 0.08872 0.09143 0.10741 0.11778 0.12240 0.12758 0.13647 0.13876 0.14334 0.15442 0.16523 0.17081 0.18608 0.21050 0.21527 0.24661 0.24899 0.25683 0.26195 0.27165 0.28105 0.28870 0.30376 0.32093 0.32778 0.33201 0.34347 0.35547 0.35957 0.37114 0.37836 0.38272 0.38665 0.40443 0.40567 0.41359 0.42727 0.43562 0.44533 0.45591 0.46714 0.47869 0.48118 0.51263 0.52110 0.58646 0.59375 0.60196 0.60788 0.61245 0.61900 0.63563 0.64471 0.65939 0.67125 0.70964 0.72281 0.73850 0.75098 0.76476 0.77398 0.79187 0.81570 0.82652 0.83945 0.86917 0.87808 0.89785 0.90519 0.92256 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74226 1.22732 0.95370 1.02814 1.04062 0.28016 1.82844 1.82817 1.83311 0.16604 0.16611 0.16414 0.53946 0.53543 0.60472 0.27467 0.30015 0.22787 1.13246 0.85919 0.95852 0.89391 1.02562 1.19343 1.18228 0.21462 0.37687 0.39025 1.13239 0.85947 0.93904 0.95687 1.15091 1.02443 1.25595 0.46884 0.35976 0.52368 1.13237 0.85951 0.93677 0.95592 1.04955 1.25424 1.13386 0.37518 0.54764 0.43796 1.13274 0.85903 0.96850 1.00210 1.11890 1.18172 1.00615 0.46475 0.48750 0.37582 1.13250 0.85921 0.96789 0.87471 1.24966 1.04448 1.08988 0.45577 0.21579 0.41254 1.17414 0.81421 0.70605 0.83686 0.90730 0.93293 0.89515 0.17761 0.20761 0.18101 1.17438 0.81406 0.75705 0.36498 0.85914 0.88101 0.85483 -0.02869 -0.10694 -0.04242 1.17443 0.81403 0.74573 0.72827 0.75662 0.91742 0.91034 0.07734 0.21417 0.15713 1.17464 0.81405 0.80744 0.21679 0.82796 0.85991 0.74513 0.02250 0.04510 0.11451 1.17441 0.81406 0.75528 0.54769 0.86391 0.87084 0.87026 0.10018 0.18284 0.19767 1.17441 0.81403 0.75562 0.56061 0.88048 0.87412 0.85130 0.16685 0.18045 0.09903 1.17442 0.81416 0.75643 0.52223 0.87522 0.87637 0.85264 0.15380 0.13333 0.06375 1.17442 0.81414 0.75697 0.52278 0.85812 0.87784 0.86777 0.04620 0.14390 0.16012 1.17444 0.81416 0.75821 0.53342 0.87267 0.85845 0.86524 0.14536 0.05212 0.15185 0.49805 0.19533 0.49349 0.19383 0.51386 0.25225 0.50850 0.24329 0.51543 0.25018 0.51267 0.22532 0.51546 0.25306 0.51505 0.25128 0.51523 0.25047 0.45102 0.13699 0.46794 0.13132 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 26 P O O O O O C C C C C C C C C H H H H H H H H H H H 1.259494 -0.227126 -0.671343 -0.683000 -0.597212 -0.302428 -0.832863 0.472609 -0.495485 0.371974 -0.377157 -0.356905 -0.222341 -0.222274 -0.225928 0.306623 0.312679 0.233894 0.248209 0.234391 0.262015 0.231476 0.233676 0.234293 0.411986 0.400744 0.00000 -1.11757343e+00 4.13793691e-01 1.33884251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8406 1.0518 3.4030 4.5558 -87.6955 -94.0983 -97.4895 3.3863 3.7643 2.8544 5.3989 -1.0039 -4.3951 3.3863 3.7643 2.8544 -76.3043 -33.0137 92.8342 -32.0399 37.5396 -28.1503 -33.5973 -15.8208 17.3310 -19.2108 -4540.8145 -522.0222 -990.9676 -70.3384 165.5216 -131.1765 0.9189 322.1568 15.0313 -904.5715 -837.6246 -243.1981 -44.1999 97.9165 -16.1110 0 -1065.9695017 3.703E-9 2.702E-5 4.0139777,-0.7463519,-3.2676258,2.5176111,2.7986967,2.1221446 C01 [X(C9H11O5P1)] -1.1175734 0.4137937 1.3388425 @ 0.000049366 0.000057254 -0.000005073 0.000090720 0.000067041 -0.000040221 -0.000000853 -0.000045445 0.000010710 -0.000051545 -0.000037188 -0.000029313 0.000001820 -0.000012255 0.000013421 -0.000008187 -0.000003001 -0.000001205 0.000014198 -0.000007743 0.000013992 -0.000006794 0.000042229 0.000017038 -0.000108518 -0.000088038 0.000045871 -0.000009298 -0.000000923 0.000016650 -0.000005248 -0.000008858 -0.000013157 0.000012745 -0.000008254 -0.000002306 -0.000004514 -0.000007129 -0.000015364 0.000008857 -0.000012722 0.000008354 0.000006730 -0.000002735 -0.000004722 -0.000003074 0.000005588 -0.000016622 -0.000011187 0.000018602 0.000005236 0.000010430 0.000020728 -0.000011298 0.000000844 0.000008290 -0.000005733 0.000000408 0.000001867 -0.000006141 -0.000004164 -0.000004517 0.000000919 -0.000000524 -0.000003187 -0.000008590 0.000001385 -0.000006140 0.000000217 0.000001104 -0.000007442 -0.000004626 0.000010257 0.000024756 0.000002377 0.000005042 0.000009223 0.000029586 219.0670609999999 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000152392 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0670609999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10728.inp" -scrdir="/scratch/" chk=000152392-Freq.chk nprocshared=8 mem=21GB #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 000152392 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000167 0.000060 0.108925 0.033467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.2649750408 180 416 180 60 60 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 26 26 26 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 0 219.0670609999999 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.982769 0.000000 1.723640 4.531371 0.000000 1.724677 5.119279 2.673865 0.000000 1.589346 4.592199 2.824872 2.806315 0.000000 3.099151 2.328748 2.778486 4.503666 3.886236 0.000000 1.881951 2.389633 2.840149 2.732876 2.971127 2.465428 0.000000 5.651864 2.502212 5.998513 7.128512 5.720147 3.449545 4.565466 0.000000 5.220756 1.528159 5.465611 6.506203 5.701119 2.791875 3.816936 1.508545 0.000000 2.818122 1.371370 3.164851 4.070440 3.642886 1.264301 1.518868 3.282747 2.473671 0.000000 6.596943 3.353592 7.184882 7.998606 6.491813 4.761435 5.442308 1.418434 2.539071 4.371935 0.000000 5.568236 3.345338 5.685925 7.204032 5.448762 3.348507 4.920769 1.419254 2.540343 3.612358 2.449461 0.000000 7.350603 4.589164 7.967430 8.833666 6.961745 5.715236 6.451267 2.456245 3.837789 5.441812 1.412152 2.828731 0.000000 6.441116 4.581191 6.645376 8.119069 5.998493 4.602996 6.015670 2.454631 3.837066 4.850627 2.825688 1.411575 2.449420 0.000000 7.281442 5.093350 7.730059 8.888871 6.736624 5.650639 6.701765 2.836326 4.344866 5.641827 2.447573 2.449075 1.414623 1.414758 0.000000 2.477647 2.486643 3.798050 3.104538 3.145239 3.316923 1.099588 4.611141 3.997544 2.174334 5.221239 5.144660 6.190649 6.123980 6.592019 0.000000 2.427856 2.937733 3.046947 2.662071 3.804254 2.959779 1.104446 5.315385 4.318304 2.157580 6.218083 5.757726 7.333702 6.945718 7.654209 1.792752 0.000000 6.010747 2.059207 6.341145 7.134950 6.562094 3.738685 4.407775 2.182310 1.100323 3.249620 2.692379 3.440506 4.089530 4.615332 4.874985 4.441335 4.754165 0.000000 5.287205 2.131996 5.176816 6.583306 5.921913 2.416112 4.031665 2.182586 1.102673 2.560256 3.418688 2.719682 4.600944 4.106990 4.875519 4.480512 4.398204 1.816460 0.000000 6.969998 3.428414 7.667618 8.215155 6.986375 5.247189 5.598739 2.180281 2.744083 4.656645 1.096980 3.443150 2.178446 3.922666 3.441757 5.250056 6.262669 2.468093 3.737973 0.000000 5.126020 3.405778 4.947209 6.776927 5.158799 2.674129 4.654570 2.177103 2.740741 3.295367 3.439982 1.095645 3.924331 2.181152 3.444249 5.104539 5.416596 3.768701 2.517266 4.344834 0.000000 8.201515 5.402230 8.936197 9.616412 7.749696 6.728579 7.257374 3.447709 4.714777 6.350792 2.177216 3.924141 1.095412 3.442560 2.180194 6.872271 8.129105 4.786447 5.549369 2.507739 5.019741 0.000000 6.705721 5.389396 6.748152 8.422048 6.152993 4.989330 6.557916 3.445733 4.713924 5.433098 3.920927 2.175237 3.442173 1.095241 2.179848 6.763399 7.498379 5.571368 4.813142 5.017903 2.511072 4.348029 0.000000 8.090345 6.152091 8.557575 9.705312 7.386770 6.631002 7.649081 3.931968 5.440507 6.653145 3.440327 3.441595 2.179901 2.180593 1.095643 7.504848 8.637200 5.951105 5.951670 4.346702 4.349933 2.511219 2.511645 0.000000 2.278320 4.020686 1.004996 3.503066 3.246108 1.959432 2.856637 5.271822 4.739842 2.670671 6.541367 4.902954 7.343138 5.928645 7.078589 3.877313 3.150030 5.661261 4.336689 7.073439 4.085976 8.354781 6.038281 7.938822 0.000000 2.318394 6.016180 3.131089 0.990179 2.970120 5.286755 3.650659 7.903552 7.382764 4.944353 8.754331 7.876570 9.497304 8.692718 9.469222 3.947485 3.651602 8.052808 7.457685 9.017584 7.434789 10.267815 8.910765 10.220546 4.067836 0.000000 C9H11O5P 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 0 219.0670609999999 AuxInfo=1/0/N:15,13,14,11,12,9,7,8,10,6,3,4,5,2,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.1,13.1,15.4/rA:26P4OOOO1O1CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;;s2s8;s2s6s7;s8;s8;s11;s12;s13s14;s7;s7;s9;s9;s11;s12;s13;s14;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0833590 0.2398063 0.2258561 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= 6786 NPrTT= 34277 LenC2= 5995 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1065.43781991178 -1065.03345542201 0.404364489770 -1065.55603823722 -0.522582815216 -1065.82883493083 -0.272796693610 -1065.95109402575 -0.122259094923 -1065.96411495310 -0.013020927347 -1065.96858268500 -0.004467731898 -1065.96930310128 -0.000720416282 -1065.96943959689 -0.000136495610 -1065.96944890213 -0.000009305234 -1065.96950438032 -0.000055478190 -1065.96950298231 0.000001398007 -1065.96950502224 -0.000002039935 -1065.96950508794 -0.000000065693 -1065.96950514052 -0.000000052588 -1065.96950514161 -0.000000001087 -1065.96950514182 -0.000000000206 -1065.96950514188 -0.000000000060 -1065.96950514188 -0.000000000001 -1065.96950514 19 1.061570567809e+03 -4.682348094626e+03 1.467543046635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 2.20D+02 5.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 6.64D+01 2.10D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 2.89D-01 5.94D-02. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 2.04D-04 1.70D-03. 61 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 2.90D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 3.33D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 9.54D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.332 11.938 126.672 -16.304 9.254 110.105 239.453 37.831 259.145 -53.442 30.095 234.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.600S Sat Sep 2 10:55:18 2017 -76.50420 -18.83915 -18.79879 -18.79870 -18.78126 -18.74451 -10.07124 -9.98017 -9.95300 -9.93326 -9.92336 -9.92152 -9.92085 -9.91959 -9.91917 -6.47483 -4.69189 -4.69116 -4.68945 -1.04241 -0.97334 -0.96313 -0.93016 -0.87775 -0.79468 -0.74469 -0.71441 -0.68915 -0.65275 -0.59000 -0.56311 -0.55470 -0.52483 -0.49371 -0.47990 -0.47025 -0.46216 -0.45112 -0.43497 -0.42708 -0.42070 -0.40140 -0.38889 -0.38416 -0.37959 -0.36521 -0.34390 -0.33619 -0.32850 -0.32687 -0.32272 -0.31159 -0.29258 -0.28855 -0.27476 -0.26650 -0.24239 -0.24065 -0.23937 -0.23621 -0.08550 -0.06543 -0.05189 -0.03653 -0.00282 0.02473 0.04468 0.06385 0.06854 0.08240 0.08872 0.09141 0.10741 0.11779 0.12241 0.12758 0.13646 0.13875 0.14334 0.15442 0.16521 0.17080 0.18601 0.21051 0.21527 0.24663 0.24901 0.25684 0.26194 0.27166 0.28102 0.28878 0.30374 0.32091 0.32779 0.33196 0.34346 0.35545 0.35957 0.37115 0.37836 0.38274 0.38667 0.40447 0.40569 0.41358 0.42727 0.43559 0.44532 0.45590 0.46712 0.47872 0.48125 0.51262 0.52115 0.58647 0.59376 0.60197 0.60788 0.61245 0.61901 0.63563 0.64473 0.65940 0.67124 0.70961 0.72282 0.73848 0.75100 0.76465 0.77398 0.79187 0.81571 0.82652 0.83946 0.86918 0.87811 0.89785 0.90519 0.92256 0.93025 0.96630 0.98184 0.99195 1.01812 1.02980 1.04320 1.09879 1.11843 1.13617 1.16682 1.19620 1.24139 1.29251 1.30527 1.40241 1.45402 1.47872 1.65498 1.65946 1.72465 4.62558 4.63920 4.68103 6.15216 22.28540 22.35027 22.50203 22.53856 22.57566 22.58226 22.63781 22.65800 22.76027 41.39748 41.45262 41.47817 41.50046 41.52836 166.50187 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 26 P O O O O O C C C C C C C C C H H H H H H H H H H H 1.259531 -0.227058 -0.671381 -0.683009 -0.597181 -0.302457 -0.832942 0.472874 -0.495707 0.372023 -0.377224 -0.357051 -0.222320 -0.222331 -0.225951 0.306636 0.312662 0.233911 0.248246 0.234457 0.262027 0.231497 0.233704 0.234317 0.411985 0.400741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O O O C C C C C C C C C 1.259531 -0.227058 -0.259397 -0.282268 -0.597181 -0.302457 -0.213644 0.472874 -0.013550 0.372023 -0.142767 -0.095024 0.009177 0.011373 0.008366 0.00000 1.27732390e+00 -1.22759684e+00 -2.72871290e-01 1.58332256e+02 1.19383804e+01 1.26672445e+02 -1.63037217e+01 9.25351099e+00 1.10105250e+02 -10.5457 -0.0021 -0.0017 -0.0011 3.9564 6.1924 15.6432 25.7239 36.5013 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 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|A|A|A 15.3401 25.6283 36.4749 63.9792 75.3680 127.9177 163.9174 179.6042 213.8631 232.8237 248.1686 270.7596 318.4532 329.6615 344.4100 366.3050 402.9989 405.6978 487.6011 539.6011 556.9404 595.9492 616.5832 656.3485 675.4643 702.6473 719.4484 744.5871 774.8002 809.4075 817.9857 858.0202 879.1438 905.3776 937.8943 979.3190 984.0016 990.7648 1003.8654 1011.6338 1026.6924 1062.4107 1092.6358 1096.0419 1153.0161 1175.6461 1190.3043 1192.8219 1224.2742 1233.2412 1282.2090 1331.5272 1349.1160 1386.7938 1397.9171 1443.2130 1462.2295 1485.0604 1587.5717 1595.2758 1614.4601 3041.3729 3048.7060 3123.0929 3127.1387 3132.9480 3133.0412 3143.8576 3154.9777 3169.1236 3360.8722 3609.6385 6.2005 6.9308 4.9723 6.1819 6.2778 5.0059 6.1129 2.1977 3.9029 5.4169 2.3389 4.6165 5.6946 3.8052 5.0262 3.7023 2.8150 3.0536 3.5802 3.1026 1.2604 5.1392 6.3080 5.8564 6.7946 1.9508 4.3799 3.5344 3.8522 4.8125 3.6288 1.2485 2.1210 3.9773 1.4810 1.8541 1.4311 5.6886 1.3389 1.4832 2.2176 2.8798 1.5160 1.3413 1.3992 1.0549 1.1797 1.4746 2.8135 1.1940 1.8294 1.2601 1.3880 8.2509 1.0982 2.1775 1.1366 2.3143 7.7437 6.1383 6.0528 1.0615 1.0585 1.0894 1.1060 1.1005 1.0877 1.0918 1.0965 1.1016 1.0651 1.0662 0.0009 0.0027 0.0039 0.0149 0.0210 0.0483 0.0968 0.0418 0.1052 0.1730 0.0849 0.1994 0.3403 0.2437 0.3513 0.2927 0.2694 0.2961 0.5015 0.5323 0.2303 1.0754 1.4129 1.4865 1.8265 0.5675 1.3357 1.1545 1.3625 1.8576 1.4306 0.5416 0.9659 1.9209 0.7675 1.0477 0.8164 3.2900 0.7949 0.8944 1.3773 1.9151 1.0663 0.9494 1.0959 0.8590 0.9848 1.2361 2.4846 1.0699 1.7720 1.3163 1.4884 9.3492 1.2644 2.6722 1.4319 3.0071 11.4992 9.2039 9.2953 5.7852 5.7967 6.2606 6.3726 6.3645 6.2905 6.3582 6.4308 6.5187 7.0883 8.1849 0.4808 1.5649 0.4672 0.1260 7.7963 0.5723 0.5643 70.0436 9.3518 2.7748 22.8604 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