Gaussian 09 GINC-KIMIK2156 CBGUSER 000124355 EM64L-G09RevD.01 27-Aug-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 118.0697 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5515.inp" -scrdir="/scratch/" chk=000124355.chk nprocshared=12 mem=21GB #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 000124355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 20 9 5 18 19 6 7 9 10 6 8 11 12 13 8 14 15 16 17 1.3553 0.981 1.2221 1.4532 1.0194 1.0194 1.5315 1.5345 1.4984 1.0964 1.528 1.5235 1.0968 1.0984 1.0953 1.5273 1.0952 1.0966 1.0947 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 18 6 6 6 7 7 9 3 3 3 6 6 8 4 4 4 5 5 12 4 4 4 8 8 14 5 5 5 7 7 16 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 18 19 19 7 9 10 9 10 10 6 8 11 8 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 2 4 4 111.9264 110.0046 109.5719 105.9387 106.1922 110.7444 109.0905 110.3708 111.7549 108.678 113.3449 112.8336 108.7206 102.4834 109.6332 109.6698 104.0932 108.898 114.2188 110.2568 112.0954 107.2472 105.7979 111.3764 111.8115 110.6518 110.0405 107.2061 103.5724 112.6481 111.1864 112.06 109.5177 107.84 124.2714 110.6802 125.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 20 20 18 18 18 19 19 19 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 4 4 4 14 14 14 15 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 4 6 8 11 6 8 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 4 12 13 4 12 13 4 12 13 7 16 17 7 16 17 7 16 17 5 16 17 5 16 17 5 16 17 0.0262 179.8935 -57.0235 58.9001 -179.2088 -173.1017 -57.1781 64.7131 -21.7151 95.8825 -144.2749 98.1252 -144.2772 -24.4346 -142.3062 -24.7086 95.134 -3.9415 -124.2301 115.8488 -124.0249 115.6865 -4.2345 114.9116 -5.377 -125.2981 151.17 -28.9639 -91.5252 88.3409 31.354 -148.78 160.9986 44.3444 -75.0563 39.0984 -77.5559 163.0434 -77.3254 166.0204 46.6196 -163.8442 74.8652 -46.3161 -41.5961 -162.8868 75.932 74.8013 -46.4893 -167.6706 28.1668 149.8523 -90.5203 148.9275 -89.387 30.2404 -92.7793 28.9061 148.5336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2842 LenP2D= 10461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.32D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00249 0.00308 0.00770 0.02090 0.02218 0.02281 0.02326 0.03974 0.04150 0.04372 0.04562 0.04666 0.05039 0.05190 0.05219 0.05658 0.05755 0.06452 0.06609 0.06774 0.06922 0.07622 0.09103 0.09884 0.13458 0.13834 0.15723 0.15874 0.16203 0.19883 0.20402 0.22986 0.25813 0.26355 0.27576 0.28548 0.30279 0.31344 0.32939 0.33875 0.33988 0.34003 0.34095 0.34186 0.34257 0.34337 0.34876 0.39465 0.44418 0.45934 0.47892 0.51346 0.88118 RFO step: Lambda=-2.99864280D-08. 1 2 3 0.00149942 0.00000174 0.00000000 0.00000187 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D57 D58 D59 2.65927 1.88240 2.36500 2.77813 1.93815 1.93480 2.94531 2.97946 2.86098 2.08617 2.95153 2.95292 2.09333 2.08911 2.08280 2.91529 2.08410 2.09196 2.08884 2.09649 1.90139 1.99162 2.00791 1.95983 1.83926 1.98602 1.94073 1.93011 1.88628 1.87960 1.95098 2.05563 1.86680 1.80947 1.89427 1.88131 1.86702 1.92721 1.94790 1.91131 1.93614 1.87466 1.79769 1.95174 1.91713 1.99568 1.91595 1.88437 1.80509 1.96655 1.90726 1.97297 1.92841 1.88281 2.11836 1.94122 2.22300 -0.01578 3.09122 -1.06308 1.02931 -3.13424 2.91806 -1.27273 0.84690 0.09876 2.17732 -2.02199 2.21622 -1.98841 0.09547 -1.94086 0.13770 2.22157 -0.50917 -2.66017 1.53117 -2.66263 1.46955 -0.62230 1.56713 -0.58387 -2.67572 2.68875 -0.49000 -1.52838 1.57604 0.52913 -2.64963 2.57555 0.48673 -1.57948 0.34392 -1.74490 2.47208 -1.65287 2.54149 0.47528 -2.83133 1.31556 -0.77720 -0.66634 -2.80264 1.38779 1.33971 -0.79659 -2.88934 0.72719 2.85921 -1.31209 2.84868 -1.30249 0.80940 -1.31398 0.81803 2.92992 -0.00006 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00024 -0.00001 0.00008 -0.00006 -0.00007 -0.00008 0.00007 -0.00014 0.00020 0.00006 -0.00002 0.00003 0.00003 0.00001 -0.00002 0.00017 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00008 0.00016 0.00029 0.00021 -0.00021 -0.00009 0.00011 0.00016 -0.00015 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00007 -0.00003 -0.00011 -0.00009 0.00006 0.00011 0.00005 0.00017 -0.00007 0.00021 -0.00020 0.00007 -0.00016 0.00013 0.00001 -0.00004 -0.00008 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00013 0.00007 0.00021 0.00020 0.00026 -0.00048 -0.00050 -0.00044 -0.00101 -0.00101 -0.00108 -0.00086 -0.00086 -0.00092 -0.00128 -0.00128 -0.00134 0.00110 0.00126 0.00136 0.00116 0.00132 0.00142 0.00119 0.00135 0.00145 0.00140 0.00133 0.00160 0.00153 0.00177 0.00170 0.00053 0.00064 0.00046 0.00057 0.00067 0.00050 0.00049 0.00060 0.00043 0.00017 0.00018 0.00020 0.00014 0.00015 0.00016 0.00015 0.00016 0.00017 -0.00077 -0.00071 -0.00078 -0.00084 -0.00079 -0.00085 -0.00113 -0.00108 -0.00114 -0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00001 -0.00008 0.00003 -0.00005 0.00001 -0.00005 0.00009 -0.00001 0.00000 0.00002 -0.00010 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00016 0.00009 0.00002 0.00005 0.00007 0.00006 -0.00010 -0.00002 -0.00007 0.00003 -0.00001 0.00004 -0.00007 -0.00005 0.00005 0.00003 0.00006 0.00007 -0.00013 0.00003 -0.00005 -0.00003 0.00004 0.00000 -0.00003 0.00007 -0.00004 0.00007 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00006 0.00007 0.00001 0.00001 -0.00035 -0.00042 -0.00033 -0.00064 -0.00071 -0.00062 -0.00014 -0.00025 -0.00024 -0.00019 -0.00030 -0.00029 -0.00018 -0.00029 -0.00028 0.00014 0.00017 0.00020 0.00008 0.00011 0.00014 0.00023 0.00026 0.00029 0.00185 0.00184 0.00188 0.00188 0.00176 0.00176 0.00003 0.00002 0.00015 0.00007 0.00006 0.00019 0.00007 0.00006 0.00019 0.00001 -0.00004 0.00000 -0.00001 -0.00006 -0.00002 -0.00008 -0.00013 -0.00009 -0.00008 -0.00002 -0.00007 -0.00007 -0.00001 -0.00006 -0.00010 -0.00003 -0.00008 -0.00025 0.00000 0.00010 -0.00013 -0.00007 -0.00009 -0.00001 -0.00011 0.00014 0.00006 -0.00007 0.00012 0.00002 0.00002 0.00001 0.00007 0.00002 -0.00002 0.00001 0.00001 0.00007 0.00025 0.00025 0.00031 0.00027 -0.00015 -0.00003 0.00000 0.00014 -0.00021 0.00001 -0.00004 0.00004 -0.00004 -0.00007 0.00011 0.00001 -0.00005 -0.00002 -0.00007 0.00014 0.00000 0.00015 -0.00003 0.00021 -0.00023 0.00013 -0.00020 0.00020 0.00003 -0.00008 -0.00009 -0.00005 -0.00002 0.00002 -0.00006 0.00004 0.00015 0.00007 -0.00014 -0.00022 -0.00007 -0.00112 -0.00121 -0.00106 -0.00115 -0.00126 -0.00131 -0.00105 -0.00116 -0.00121 -0.00146 -0.00157 -0.00162 0.00123 0.00143 0.00156 0.00124 0.00143 0.00156 0.00141 0.00161 0.00173 0.00324 0.00316 0.00349 0.00341 0.00353 0.00345 0.00056 0.00065 0.00061 0.00064 0.00073 0.00069 0.00056 0.00066 0.00062 0.00018 0.00014 0.00020 0.00012 0.00008 0.00014 0.00007 0.00003 0.00009 -0.00085 -0.00073 -0.00085 -0.00091 -0.00079 -0.00091 -0.00123 -0.00111 -0.00123 2.65901 1.88240 2.36510 2.77801 1.93808 1.93471 2.94530 2.97935 2.86112 2.08623 2.95145 2.95304 2.09336 2.08912 2.08281 2.91536 2.08412 2.09195 2.08884 2.09650 1.90146 1.99186 2.00816 1.96015 1.83953 1.98587 1.94071 1.93011 1.88642 1.87939 1.95099 2.05559 1.86684 1.80943 1.89420 1.88142 1.86703 1.92716 1.94788 1.91124 1.93627 1.87466 1.79784 1.95171 1.91734 1.99546 1.91608 1.88417 1.80529 1.96658 1.90718 1.97288 1.92837 1.88279 2.11838 1.94116 2.22305 -0.01564 3.09129 -1.06322 1.02909 -3.13431 2.91693 -1.27394 0.84584 0.09760 2.17605 -2.02330 2.21517 -1.98957 0.09426 -1.94232 0.13613 2.21996 -0.50794 -2.65874 1.53273 -2.66140 1.47098 -0.62074 1.56854 -0.58227 -2.67398 2.69199 -0.48684 -1.52490 1.57945 0.53266 -2.64618 2.57611 0.48738 -1.57886 0.34456 -1.74417 2.47277 -1.65231 2.54215 0.47590 -2.83115 1.31570 -0.77700 -0.66622 -2.80255 1.38793 1.33978 -0.79656 -2.88926 0.72634 2.85848 -1.31294 2.84777 -1.30328 0.80849 -1.31521 0.81692 2.92870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.007289 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310600e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 20 9 5 18 19 6 7 9 10 6 8 11 12 13 8 14 15 16 17 1.4072 0.9961 1.2515 1.4701 1.0256 1.0239 1.5586 1.5767 1.514 1.104 1.5619 1.5626 1.1077 1.1055 1.1022 1.5427 1.1029 1.107 1.1054 1.1094 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 18 6 6 6 7 7 9 3 3 3 6 6 8 4 4 4 5 5 12 4 4 4 8 8 14 5 5 5 7 7 16 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 18 19 19 7 9 10 9 10 10 6 8 11 8 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 2 4 4 108.9415 114.1111 115.0446 112.2902 105.3821 113.7905 111.1957 110.5869 108.0759 107.6934 111.7832 117.7789 106.9599 103.6749 108.5337 107.7909 106.9723 110.4211 111.6066 109.5098 110.9324 107.4102 103.0002 111.8266 109.8434 114.3443 109.7758 107.9663 103.4242 112.6749 109.2777 113.0427 110.49 107.8771 121.3732 111.2239 127.3686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 20 20 18 18 18 19 19 19 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 4 4 4 14 14 14 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 4 6 8 11 6 8 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 4 12 13 4 12 13 4 12 13 7 16 17 7 16 17 7 16 17 5 16 17 5 16 17 5 16 -0.9042 177.1138 -60.9101 58.9754 -179.5787 167.1922 -72.9223 48.5236 5.6583 124.751 -115.8516 126.9799 -113.9274 5.4701 -111.2033 7.8894 127.2868 -29.1731 -152.4167 87.7296 -152.5577 84.1988 -35.655 89.79 -33.4535 -153.3073 154.0541 -28.0752 -87.57 90.3007 30.3167 -151.8126 147.5683 27.8876 -90.4974 19.7052 -99.9754 141.6396 -94.7026 145.6168 27.2318 -162.2231 75.376 -44.5301 -38.1785 -160.5793 79.5146 76.7598 -45.641 -165.5472 41.6652 163.8205 -75.1772 163.2175 -74.6272 46.3751 -75.2854 46.8699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.279418 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0.000000 5.437954 5.155815 3.035121 3.438789 2.235022 3.438462 2.221868 1.105365 4.604498 3.957572 2.462595 4.067847 4.206344 2.721614 2.488594 0.000000 4.934355 5.110291 2.771229 2.801379 2.194822 2.846532 2.192928 1.109412 4.266296 2.853607 3.080466 3.042614 3.895514 2.517965 3.098036 1.790397 0.000000 6.299000 5.747649 1.025625 3.922913 2.108333 2.784635 4.100307 2.881716 5.271919 4.115080 2.979392 2.448537 3.483796 4.851207 4.747790 3.442555 2.646217 0.000000 6.959943 6.020184 1.023852 4.576391 2.117524 3.428368 4.346893 2.990833 5.780724 5.091512 2.374722 3.582413 3.875379 5.211219 4.651409 3.060465 3.223679 1.701990 0.000000 0.996123 2.385513 6.928908 3.275304 5.618001 4.502705 4.032396 5.458560 1.970424 3.422124 5.765597 5.041051 4.475901 4.047711 4.012131 6.232218 5.871504 7.152588 7.730442 0.000000 3.4742346 0.9254513 0.8210831 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2822 LenP2D= 10311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.94D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.610634138423 -439.699272337250 -0.088638198827 -439.778126361668 -0.078854024418 -439.136311082053 0.641815279615 -439.803096448794 -0.666785366740 -439.871902748553 -0.068806299760 -439.874401037624 -0.002498289070 -439.874522699067 -0.000121661443 -439.874539583231 -0.000016884165 -439.874656405086 -0.000116821855 -439.874656096163 0.000000308924 -439.874656571134 -0.000000474972 -439.874656610119 -0.000000038984 -439.874656623976 -0.000000013857 -439.874656624507 -0.000000000532 -439.874656624523 -0.000000000015 -439.874656624527 -0.000000000004 -439.874656625 17 4.384975306698e+02 -1.985123699553e+03 6.284258307696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055131. IVT= 58238 IEndB= 58238 NGot= 2818572288 MDV= 2798489095 LenX= 2798489095 LenY= 2798476110 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77353645e-02 -1.15046592e+00 2.32901215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024234982 -0.018200395 0.010718372 0.002333493 0.036519606 -0.030887457 -0.011876455 0.011127255 0.000614255 0.006052055 0.008571033 0.017586743 -0.005181088 -0.000412411 0.002895339 -0.003877396 0.008072774 0.000511152 -0.000289452 -0.021589380 -0.007402179 0.006431555 -0.009544537 -0.007801124 -0.019653676 -0.017196770 0.020598153 0.004814373 -0.004429189 0.000842126 0.002910310 0.003345160 -0.003801618 -0.005514414 -0.001436849 0.004487571 0.002324074 0.003491974 -0.000602779 0.004444548 -0.005289782 0.000630093 0.003765754 -0.000091140 -0.004114856 -0.003769438 -0.002555731 -0.005690666 -0.006077152 0.000467376 0.005421589 -0.002685921 -0.000466560 0.012754573 -0.007816594 0.003996970 -0.010013610 0.009430443 0.005620598 -0.006745678 0.036519606 0.010652306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.886820301762 -439.886884374266 -0.000064072504 -439.886883924867 0.000000449398 -439.886884869995 -0.000000945127 -439.887011585434 -0.000126715439 -439.887011375189 0.000000210245 -439.887011694137 -0.000000318948 -439.887011727243 -0.000000033106 -439.887011731218 -0.000000003975 -439.887011731240 -0.000000000022 -439.887011731261 -0.000000000022 -439.887011731259 0.000000000002 -439.887011731 12 4.377862875344e+02 -1.956244269081e+03 6.144922777203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052904. IVT= 58238 IEndB= 58238 NGot= 2818572288 MDV= 2798489095 LenX= 2798489095 LenY= 2798476110 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= 6328 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 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 -18.808474 -18.764416 -13.970860 -10.033370 -9.927211 -9.919980 -9.904989 -9.892488 -9.890304 -1.013220 -0.932817 -0.806049 -0.751327 -0.663137 -0.636238 -0.572907 -0.521458 -0.501451 -0.462341 -0.440898 -0.435796 -0.409121 -0.395931 -0.378725 -0.365641 -0.346486 -0.331579 -0.314027 -0.306008 -0.299963 -0.293590 -0.281390 -0.272801 -0.230557 -0.172685 -0.050151 0.038619 0.061839 0.087364 0.094331 0.105526 0.124552 0.132750 0.139138 0.142733 0.157740 0.168155 0.171070 0.186978 0.201297 0.205225 0.213198 0.229958 0.243566 0.265545 0.274194 0.297317 0.305530 0.318527 0.332099 0.352739 0.360940 0.384394 0.390470 0.408724 0.428510 0.437120 0.450376 0.463149 0.475283 0.499046 0.507428 0.518097 0.537538 0.575314 0.623222 0.636578 0.668381 0.676404 0.751500 0.778641 0.800972 0.817876 0.840209 0.894323 0.922888 0.964603 0.982431 1.000651 1.018972 1.027504 1.036956 1.053054 1.107128 1.127397 1.176337 1.195399 1.256516 1.328461 1.479064 1.542497 1.603744 1.704613 22.381018 22.509292 22.607298 22.625839 22.665129 22.679665 31.501079 41.458891 41.532609 29.116144 29.117179 22.049177 15.957289 15.960983 15.957135 15.957956 15.957135 15.956992 2.509054 2.858264 1.661530 1.509556 1.548497 1.476241 1.760158 1.305588 1.592002 1.181639 1.349841 1.195348 2.245892 1.457112 1.246073 1.257362 1.923974 1.471670 1.618704 1.500267 1.314605 1.163336 1.291351 2.325968 2.408622 1.690498 2.311316 1.541455 1.157315 1.185949 1.150899 1.394715 1.170745 1.248129 1.330671 1.383978 1.470078 1.712661 1.829971 1.375955 1.309538 1.412056 1.326145 1.285351 1.340928 1.841138 1.504498 1.647085 1.611054 1.436097 1.542447 1.358832 1.925231 1.779607 1.779781 2.086606 2.558639 2.372234 2.052832 1.877310 2.481974 2.102274 2.311853 2.298495 1.953268 2.382483 2.166509 2.183014 2.141223 2.557887 2.645604 2.364702 2.736658 2.707141 2.908277 3.064065 3.059117 2.971199 2.801721 3.046300 2.989616 2.669911 2.909083 2.782016 2.586427 2.772388 2.682456 2.675937 2.849388 3.050514 3.004950 3.479119 4.609820 5.167429 57.408491 57.413714 57.411823 57.405722 57.372703 57.374375 80.072491 105.854206 105.842501 4.377862875344D+02 PT1284.500S 2017-08-27T01:35:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.393942 -0.214654 -0.503356 -0.151338 -0.175531 -0.512134 -0.492352 -0.458104 0.134494 0.263383 0.276427 0.205899 0.262359 0.225959 0.242040 0.225417 0.203254 0.236807 0.252136 0.373235 0.00000 -9.91998 -9.90499 -9.89249 -9.89030 -1.01322 -0.93282 -0.80605 -0.75133 -0.66314 -0.63624 -0.57291 -0.52146 -0.50145 -0.46234 -0.44090 -0.43580 -0.40912 -0.39593 -0.37872 -0.36564 -0.34649 -0.33158 -0.31403 -0.30601 -0.29996 -0.29359 -0.28139 -0.27280 -0.23056 -0.17268 -0.05015 0.03862 0.06184 0.08736 0.09433 0.10553 0.12455 0.13275 0.13914 0.14273 0.15774 0.16816 0.17107 0.18698 0.20130 0.20523 0.21320 0.22996 0.24357 0.26555 0.27419 0.29732 0.30553 0.31853 0.33210 0.35274 0.36094 0.38439 0.39047 0.40872 0.42851 0.43712 0.45038 0.46315 0.47528 0.49905 0.50743 0.51810 0.53754 0.57531 0.62322 0.63658 0.66838 0.67640 0.75150 0.77864 0.80097 0.81788 0.84021 0.89432 0.92289 0.96460 0.98243 1.00065 1.01897 1.02750 1.03696 1.05305 1.10713 1.12740 1.17634 1.19540 1.25652 1.32846 1.47906 1.54250 1.60374 1.70461 22.38102 22.50929 22.60730 22.62584 22.66513 22.67967 31.50108 41.45889 41.53261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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-0.86199 -0.87045 0.92238 -0.80004 -0.69792 -0.58196 -0.21890 -0.27597 -0.28386 -0.15665 0.01135 -0.34742 0.07782 -0.47032 -0.33319 -0.12977 0.50046 -0.13109 -0.25502 0.03499 0.34272 0.38581 0.00041 -0.03314 0.02113 -0.06797 -0.01736 0.02927 -0.00510 -0.00415 0.00224 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13239 0.85935 0.95566 0.88963 0.99307 1.20829 1.23798 0.20910 0.45055 0.48487 1.13254 0.85916 0.97796 0.84600 1.29646 1.04937 1.02987 0.44382 0.27075 0.32491 1.15929 0.83116 0.83066 0.77076 0.91547 1.22565 0.94172 0.17529 0.58794 0.14444 1.17430 0.81410 0.72728 0.58878 0.85195 0.87667 0.90615 0.00153 0.06115 0.13387 1.17442 0.81420 0.73290 0.53679 0.80005 0.86094 0.90501 0.01831 0.06943 0.18412 1.17430 0.81420 0.72367 0.64890 0.85148 0.90265 0.90579 0.10592 0.17603 0.19678 1.17433 0.81421 0.72654 0.64042 0.86453 0.89403 0.88664 0.10327 0.21222 0.15216 1.17434 0.81417 0.72682 0.61525 0.85753 0.87640 0.91463 0.11703 0.11303 0.23012 1.17473 0.81386 0.81369 0.25362 0.87452 0.79125 0.74450 0.11703 0.11556 0.16395 0.51410 0.22266 0.51901 0.24705 0.51440 0.27031 0.51130 0.22879 0.51450 0.24862 0.51291 0.26555 0.51455 0.26496 0.51246 0.29475 0.50229 0.24579 0.50312 0.23071 0.47407 0.15191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.420878 -0.230840 -0.582391 -0.135798 -0.096173 -0.499718 -0.468343 -0.439324 0.137284 0.263244 0.233939 0.215290 0.259901 0.236883 0.221532 0.220495 0.192793 0.251923 0.266168 0.374015 0.00000 -3.80874449e-01 -1.00578355e+00 1.94031129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9681 -2.5564 0.4932 2.7777 -45.8967 -61.1924 -53.0091 1.8255 1.0529 1.7363 7.4694 -7.8264 0.3570 1.8255 1.0529 1.7363 23.8218 2.2389 -6.6220 2.7117 -9.6384 -3.4895 -8.1639 2.9141 -2.1678 9.4799 -944.7501 -354.4345 -159.6214 19.1516 -3.3532 5.1289 -16.9240 -24.9087 -15.3286 -328.5491 -233.4301 -86.7953 2.6004 2.5182 -0.6720 0 -439.8870117 4.394E-9 2.248E-5 5.5533084,-5.8187138,0.2654053,1.357218,0.7828372,1.2908657 C01 [X(C6H11N1O2)] -0.3808744 -1.0057835 0.1940311 @ -0.000048149 0.000021751 -0.000029087 0.000021685 0.000060145 -0.000027690 0.000022247 0.000023632 0.000000929 -0.000041255 0.000001343 -0.000011704 -0.000016298 0.000005700 0.000004745 -0.000007836 -0.000005584 -0.000027871 0.000012324 0.000018210 -0.000008791 0.000026157 -0.000015099 0.000008135 0.000019446 -0.000098154 0.000060938 0.000008794 0.000018817 0.000021754 -0.000004519 0.000009532 -0.000004612 -0.000002923 0.000002941 -0.000000911 0.000000534 0.000003002 0.000006401 -0.000007963 -0.000006869 0.000000331 0.000009802 -0.000022065 0.000013741 0.000005298 -0.000009920 0.000002776 -0.000001016 -0.000002339 0.000003959 -0.000004058 -0.000006214 -0.000012902 0.000006630 -0.000001922 -0.000005595 0.000001101 0.000003095 0.000005455 118.0697 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000124355 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8123.inp" -scrdir="/scratch/" chk=000124355-Freq.chk nprocshared=12 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 000124355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000256 0.000080 0.114040 0.038386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.179174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.0786972431 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319542 0.000000 6.143579 5.283476 0.000000 2.411411 2.481599 3.753269 0.000000 4.856352 4.020679 1.470125 2.507964 0.000000 3.762032 2.990528 2.510961 1.558590 1.561880 0.000000 3.221819 3.343727 3.801518 1.576661 2.437421 2.493736 0.000000 4.608017 4.416865 2.596989 2.441337 1.562617 2.456669 1.542705 0.000000 1.407223 1.251503 4.979916 1.513966 3.678630 2.573914 2.540991 3.752568 0.000000 2.451416 3.278220 4.214971 1.103953 3.198276 2.211811 2.187391 2.912924 2.127611 0.000000 5.139439 3.889876 2.082895 3.032161 1.107743 2.183225 2.782684 2.174085 3.855536 3.939774 0.000000 4.255446 3.793180 2.562920 2.203121 2.194293 1.105507 3.280454 3.038353 3.268780 2.347774 3.034528 0.000000 3.934092 2.541243 3.033774 2.215649 2.210042 1.102170 3.224374 3.349947 2.602776 2.995647 2.359208 1.779346 0.000000 3.219361 3.991924 4.697162 2.234985 3.437179 3.434293 1.102861 2.235828 3.018142 2.404578 3.848556 4.058509 4.217019 0.000000 3.411559 3.064242 4.233371 2.212758 2.790976 2.969155 1.107019 2.181987 2.620853 3.066795 2.683616 3.951834 3.384811 1.787450 0.000000 5.437954 5.155815 3.035121 3.438789 2.235022 3.438462 2.221868 1.105365 4.604499 3.957572 2.462595 4.067847 4.206344 2.721614 2.488593 0.000000 4.934355 5.110291 2.771229 2.801378 2.194823 2.846532 2.192928 1.109412 4.266296 2.853607 3.080466 3.042614 3.895513 2.517964 3.098036 1.790397 0.000000 6.299000 5.747649 1.025625 3.922913 2.108333 2.784636 4.100306 2.881716 5.271920 4.115080 2.979393 2.448538 3.483796 4.851207 4.747790 3.442555 2.646217 0.000000 6.959944 6.020185 1.023852 4.576391 2.117524 3.428368 4.346893 2.990833 5.780725 5.091513 2.374722 3.582413 3.875379 5.211219 4.651409 3.060466 3.223679 1.701990 0.000000 0.996121 2.385513 6.928907 3.275304 5.618001 4.502704 4.032395 5.458559 1.970424 3.422123 5.765597 5.041051 4.475901 4.047711 4.012131 6.232218 5.871503 7.152587 7.730442 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:7,8,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:20OO1NCCCCCC3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5s7;s1s2s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.4742348 0.9254513 0.8210830 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= 2926 NPrTT= 14757 LenC2= 2822 LenP2D= 10311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.94D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.634478491838 -439.716937742829 -0.082459250991 -439.775877716490 -0.058939973661 -439.217018348276 0.558859368214 -439.833318217845 -0.616299869569 -439.882372640907 -0.049054423062 -439.886836473804 -0.004463832897 -439.887055786225 -0.000219312421 -439.887075128325 -0.000019342099 -439.887020598302 0.000054530022 -439.887020586239 0.000000012063 -439.887020737639 -0.000000151400 -439.887020776249 -0.000000038610 -439.887020798006 -0.000000021757 -439.887020798670 -0.000000000664 -439.887020798693 -0.000000000023 -439.887020798707 -0.000000000014 -439.887020799 17 4.377863309240e+02 -1.956244321315e+03 6.144922723492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21053092. IVT= 58426 IEndB= 58426 NGot= 2818572288 MDV= 2798488907 LenX= 2798488907 LenY= 2798475922 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21050425. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 7.92D+01 4.21D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 3.28D+01 1.87D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.16D-01 3.82D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 5.66D-05 7.99D-04. 31 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 4.03D-09 8.21D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 1.45D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.338 0.891 69.457 -0.245 -2.640 63.560 127.727 3.044 119.257 -1.323 -18.374 117.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382.900S 2017-08-27T01:36:06.000+02:00 -18.80848 -18.76442 -13.97085 -10.03337 -9.92720 -9.91998 -9.90499 -9.89249 -9.89030 -1.01322 -0.93282 -0.80605 -0.75133 -0.66314 -0.63624 -0.57291 -0.52146 -0.50145 -0.46234 -0.44090 -0.43579 -0.40912 -0.39593 -0.37873 -0.36564 -0.34649 -0.33158 -0.31403 -0.30601 -0.29997 -0.29359 -0.28139 -0.27280 -0.23056 -0.17268 -0.05015 0.03862 0.06184 0.08737 0.09433 0.10553 0.12455 0.13275 0.13914 0.14273 0.15774 0.16815 0.17107 0.18698 0.20129 0.20522 0.21319 0.22996 0.24356 0.26554 0.27420 0.29732 0.30553 0.31852 0.33209 0.35275 0.36094 0.38438 0.39047 0.40871 0.42850 0.43712 0.45041 0.46317 0.47528 0.49905 0.50743 0.51810 0.53753 0.57532 0.62322 0.63658 0.66838 0.67640 0.75150 0.77864 0.80098 0.81788 0.84022 0.89432 0.92290 0.96461 0.98243 1.00065 1.01896 1.02750 1.03697 1.05306 1.10713 1.12740 1.17633 1.19540 1.25652 1.32846 1.47907 1.54250 1.60374 1.70461 22.38102 22.50930 22.60730 22.62584 22.66513 22.67967 31.50108 41.45889 41.53261 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 O O N C C C C C C H H H H H H H H H H H -0.420857 -0.230826 -0.582416 -0.135669 -0.095889 -0.499835 -0.468507 -0.439399 0.137221 0.263226 0.233852 0.215298 0.259907 0.236938 0.221568 0.220493 0.192795 0.251914 0.266168 0.374018 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.046839 -0.230826 -0.064334 0.127557 0.137963 -0.024630 -0.010001 -0.026110 0.137221 0.00000 -3.77157808e-01 9.64243083e-01 -3.49650378e-01 9.23376213e+01 8.90738712e-01 6.94573914e+01 -2.44583571e-01 -2.63967018e+00 6.35599022e+01 -8.3909 -2.3378 0.0004 0.0006 0.0007 11.2640 22.5786 38.0633 160.0182 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 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 21.4394 37.6254 160.0152 193.6514 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