Gaussian 09 GINC-KIMIK2035 CBGUSER 000061334 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1915.inp" -scrdir="/scratch/" chk=000061334.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 000061334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 7 7 9 9 9 10 10 10 11 12 12 12 5 7 8 11 6 11 6 9 13 8 8 10 14 15 16 17 18 19 12 20 21 22 1.4426 1.3942 1.3529 1.383 1.2198 1.2243 1.5021 1.5146 1.0947 1.4547 1.3309 1.4885 1.096 1.0949 1.0943 1.0945 1.0946 1.0945 1.5008 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 1 1 1 6 6 9 3 3 5 1 1 8 2 2 6 5 5 5 14 14 15 7 7 7 17 17 18 2 2 4 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 11 6 9 13 9 13 13 5 8 8 8 10 10 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 4 12 12 20 21 22 21 22 22 106.4092 115.0499 103.4449 109.7567 108.5496 112.3916 110.0007 112.274 126.0666 124.4875 109.4458 116.9716 115.4003 127.6257 124.3185 132.0684 103.6113 111.144 110.4921 111.2236 106.8846 108.0883 108.8649 110.2812 111.7818 110.2822 107.9568 108.4434 107.9888 126.4289 109.9911 123.5782 109.7553 109.7377 109.4053 110.6648 108.5466 108.7013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 11 11 8 8 1 1 9 9 13 13 1 1 1 6 6 6 13 13 13 3 3 5 5 1 1 10 10 1 1 1 8 8 8 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 7 7 8 8 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 6 9 13 8 10 6 7 4 12 3 8 3 8 3 8 14 15 16 14 15 16 14 15 16 2 7 2 7 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 22 3.2279 123.3623 -113.5902 -2.3096 178.2126 -89.429 90.005 0.0009 179.5154 176.7932 -3.3034 58.4738 -121.6228 -67.4153 112.4882 -58.7957 59.6931 -179.2805 55.7347 174.2235 -64.7501 -179.6192 -61.1303 59.896 1.4944 -178.0733 -178.4109 2.0214 -179.3701 0.1489 0.0344 179.5534 -59.9509 179.9421 59.7939 120.6366 0.5296 -119.6186 59.6171 -62.2015 178.6186 -120.8518 117.3297 -1.8503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4056 LenP2D= 14156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00359 0.00451 0.00909 0.01191 0.01641 0.01979 0.02161 0.02607 0.03074 0.03914 0.04566 0.05642 0.05926 0.06042 0.07189 0.07291 0.07420 0.07477 0.08491 0.15517 0.15810 0.15865 0.15999 0.16003 0.16008 0.16049 0.16110 0.16258 0.16536 0.17640 0.21011 0.22071 0.24760 0.24955 0.25110 0.25647 0.26026 0.29332 0.30697 0.31920 0.32784 0.33979 0.34143 0.34262 0.34277 0.34291 0.34297 0.34316 0.34386 0.34441 0.34465 0.34583 0.38219 0.43768 0.45162 0.50909 0.55646 0.90956 0.94578 RFO step: Lambda=-2.83254926D-08. 1 2 0.00077464 0.00000043 0.00000038 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.86424 2.63882 2.66426 2.71824 2.38501 2.34445 2.92257 2.88966 2.08715 2.76347 2.60758 2.81683 2.08433 2.08366 2.08700 2.08819 2.08031 2.08832 2.84850 2.08226 2.08827 2.07801 1.87181 2.03323 1.82968 1.91434 1.84144 1.98140 1.93304 1.95435 2.18824 2.26369 1.83122 1.96821 2.03359 2.28139 2.17392 2.18479 1.92338 1.93199 1.93677 1.89499 1.90501 1.89000 1.90427 1.92925 1.92380 1.92775 1.90360 1.87386 1.90466 2.13840 1.90606 2.23873 1.93408 1.90105 1.91845 1.87606 1.93160 1.90161 -0.02875 2.10452 -2.07069 0.02031 -3.12518 -1.20903 1.98773 -0.20510 2.93584 -3.12280 0.02690 1.07139 -2.06209 -1.14472 2.00498 -1.03443 1.08357 -3.10685 1.00567 3.12367 -1.06674 -3.07261 -0.95461 1.13816 0.04039 3.13395 -3.10979 -0.01623 3.09092 -0.00227 -0.04607 -3.13927 -1.01262 -3.11841 1.05866 2.12423 0.01845 -2.08768 0.69885 -1.36149 2.83945 -2.44345 1.77940 -0.30285 0.00003 0.00000 -0.00005 -0.00006 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00010 -0.00024 -0.00005 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00003 0.00005 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00010 -0.00007 0.00005 -0.00019 0.00016 -0.00005 0.00006 0.00003 -0.00007 0.00004 0.00002 0.00012 -0.00014 -0.00008 0.00008 0.00001 -0.00004 0.00010 -0.00006 0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00006 0.00004 0.00003 -0.00002 0.00023 0.00041 0.00040 -0.00009 -0.00002 0.00095 0.00073 -0.00024 -0.00029 -0.00026 -0.00029 -0.00037 -0.00039 -0.00054 -0.00057 0.00084 0.00091 0.00094 0.00088 0.00096 0.00099 0.00100 0.00108 0.00111 0.00002 0.00022 0.00005 0.00025 0.00009 -0.00011 0.00000 -0.00019 0.00017 0.00019 0.00020 0.00026 0.00027 0.00029 -0.00043 -0.00048 -0.00042 -0.00048 -0.00053 -0.00047 -0.00002 0.00003 0.00002 -0.00008 0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00011 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00009 0.00001 -0.00001 -0.00003 0.00010 -0.00009 0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00007 0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00005 0.00012 -0.00007 -0.00002 -0.00004 0.00014 -0.00006 -0.00002 -0.00001 0.00019 0.00032 0.00030 -0.00009 -0.00004 -0.00001 0.00003 -0.00007 0.00000 -0.00019 -0.00022 -0.00024 -0.00027 -0.00026 -0.00029 0.00008 0.00014 0.00011 0.00015 0.00021 0.00018 0.00013 0.00018 0.00015 0.00017 0.00014 0.00021 0.00017 -0.00009 -0.00005 -0.00016 -0.00012 0.00005 0.00001 0.00004 0.00012 0.00008 0.00011 -0.00039 -0.00029 -0.00034 -0.00032 -0.00021 -0.00026 0.00023 -0.00007 -0.00022 -0.00013 0.00005 0.00005 -0.00001 -0.00011 0.00003 -0.00008 0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00019 -0.00007 0.00005 -0.00023 0.00026 -0.00013 0.00007 0.00003 -0.00011 0.00008 0.00005 0.00005 -0.00010 -0.00010 0.00013 -0.00002 -0.00001 0.00011 -0.00011 0.00005 -0.00004 0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00010 -0.00004 -0.00002 -0.00003 0.00008 -0.00002 0.00002 -0.00003 0.00043 0.00073 0.00071 -0.00019 -0.00006 0.00094 0.00075 -0.00031 -0.00029 -0.00045 -0.00051 -0.00061 -0.00067 -0.00080 -0.00086 0.00092 0.00105 0.00105 0.00104 0.00116 0.00116 0.00113 0.00126 0.00126 0.00019 0.00036 0.00026 0.00042 0.00000 -0.00016 -0.00016 -0.00031 0.00022 0.00020 0.00023 0.00038 0.00035 0.00039 -0.00082 -0.00076 -0.00076 -0.00080 -0.00074 -0.00074 2.86447 2.63875 2.66404 2.71811 2.38506 2.34450 2.92256 2.88955 2.08718 2.76339 2.60762 2.81681 2.08432 2.08364 2.08702 2.08819 2.08031 2.08833 2.84849 2.08226 2.08827 2.07801 1.87177 2.03342 1.82961 1.91439 1.84122 1.98166 1.93290 1.95442 2.18827 2.26358 1.83130 1.96826 2.03364 2.28128 2.17382 2.18492 1.92335 1.93198 1.93688 1.89488 1.90506 1.88996 1.90427 1.92930 1.92375 1.92774 1.90362 1.87384 1.90465 2.13833 1.90616 2.23870 1.93406 1.90102 1.91852 1.87604 1.93162 1.90158 -0.02832 2.10525 -2.06999 0.02013 -3.12523 -1.20809 1.98848 -0.20540 2.93555 -3.12325 0.02639 1.07078 -2.06276 -1.14552 2.00412 -1.03351 1.08462 -3.10580 1.00671 3.12483 -1.06558 -3.07149 -0.95336 1.13942 0.04058 3.13430 -3.10954 -0.01581 3.09092 -0.00243 -0.04623 -3.13958 -1.01241 -3.11821 1.05889 2.12460 0.01880 -2.08728 0.69803 -1.36225 2.83870 -2.44425 1.77865 -0.30359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.003210 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.896158e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 7 7 9 9 9 10 10 10 11 12 12 12 5 7 8 11 6 11 6 9 13 8 8 10 14 15 16 17 18 19 12 20 21 22 1.5157 1.3964 1.4099 1.4384 1.2621 1.2406 1.5466 1.5291 1.1045 1.4624 1.3799 1.4906 1.103 1.1026 1.1044 1.105 1.1009 1.1051 1.5074 1.1019 1.1051 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 1 1 1 6 6 9 3 3 5 1 1 8 2 2 6 5 5 5 14 14 15 7 7 7 17 17 18 2 2 4 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 11 6 9 13 9 13 13 5 8 8 8 10 10 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 4 12 12 20 21 22 21 22 22 107.2465 116.4955 104.8328 109.6836 105.5069 113.5256 110.7548 111.9761 125.3771 129.6998 104.9212 112.7699 116.5159 130.7138 124.5566 125.1794 110.2015 110.6951 110.9689 108.5752 109.1491 108.289 109.1066 110.538 110.2256 110.4518 109.0685 107.364 109.1288 122.5211 109.209 128.27 110.8146 108.9222 109.9188 107.4905 110.6727 108.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 11 11 8 8 1 1 9 9 13 13 1 1 1 6 6 6 13 13 13 3 3 5 5 1 1 10 10 1 1 1 8 8 8 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 5 5 5 7 7 8 8 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 6 9 13 8 10 6 7 4 12 3 8 3 8 3 8 14 15 16 14 15 16 14 15 16 2 7 2 7 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 -1.6472 120.5801 -118.642 1.164 -179.0593 -69.272 113.8883 -11.7511 168.2111 -178.9233 1.541 61.3863 -118.1493 -65.5874 114.877 -59.2686 62.0837 -178.0091 57.6207 178.9731 -61.1198 -176.0478 -54.6954 65.2117 2.314 179.5619 -178.1781 -0.9302 177.0967 -0.1303 -2.6397 -179.8667 -58.0191 -178.6715 60.6567 121.7093 1.0569 -119.615 40.0412 -78.0075 162.6886 -139.9994 101.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644637 0.000000 3.497795 2.910358 0.000000 4.318516 2.328644 3.696676 0.000000 1.442556 3.715342 2.429359 4.402090 0.000000 2.311945 2.483010 1.219789 3.396519 1.502149 0.000000 1.394182 2.452447 3.365740 3.382582 2.271787 2.190579 0.000000 2.323423 1.352875 2.369240 2.693600 2.413998 1.454655 1.330932 0.000000 2.419090 4.743052 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-0.02784 -0.00460 -0.00743 -0.00217 -0.00077 0.03212 -0.00269 0.00153 0.00294 0.00298 0.01408 0.03535 -0.02086 0.00503 0.00136 0.02966 -0.05748 0.00256 -0.06262 -0.00966 0.10232 -0.01236 -0.04528 0.09870 0.01466 -0.00140 -0.02244 0.00300 -0.02074 -0.00915 -0.00010 -0.01798 -0.01966 -0.01718 -0.03215 -0.05958 0.05808 0.05268 -0.00382 -0.03974 -0.01053 0.04486 -0.00190 -0.05460 -0.02963 -0.04810 0.02146 -0.02547 -0.01066 0.06590 0.03615 0.03642 -0.04416 0.03200 -0.05448 0.03396 -0.01531 0.03795 -0.03394 -0.02122 -0.04093 0.03359 -0.01909 -0.13630 -0.02800 -0.04159 0.07018 0.09076 -0.09253 0.13929 -0.11147 0.25833 0.28729 0.31612 -0.31412 0.32648 -0.28977 0.03882 -0.99299 0.14804 -0.18060 -0.44208 -0.11388 -0.04260 -0.07167 -0.65138 -0.04363 0.03661 -0.02994 0.02105 -0.03507 0.00504 0.01234 0.00015 0.00166 0.01074 -0.00102 0.00157 -0.00015 -0.00187 0.00280 -0.00036 -0.00254 -0.00046 -0.00008 0.00041 -0.00010 0.00010 0.00014 0.00024 0.00001 -0.00027 0.00002 0.00353 0.00004 -0.00597 0.00308 -0.01295 -0.00633 0.00336 0.00218 0.00653 -0.00640 0.01176 0.00997 0.00226 0.00878 -0.01928 0.00812 0.03319 0.00762 -0.00718 0.01411 0.00757 0.03121 0.18112 0.03075 0.03526 -0.06520 0.01102 -0.01914 -0.00704 -0.01374 0.00894 0.00377 0.00268 0.00398 0.00349 0.00599 0.00766 0.02735 0.30436 -0.37782 -0.47451 -0.03708 0.18442 -0.36676 0.07100 -0.74131 0.08990 1.14646 -0.22473 -0.66794 1.30293 0.32082 0.00831 -0.19844 0.05436 -0.28624 0.19723 -0.54641 -0.13338 -0.46132 -0.42761 -0.35834 0.33672 0.13265 0.02377 0.21455 -0.25470 0.09125 0.23023 -0.03478 -0.56232 -0.31689 -0.35797 0.27653 -0.11338 -0.09116 0.33244 0.38840 0.23906 -0.13585 0.32059 -0.28602 0.18340 -0.16683 -0.36998 -0.32371 -0.08394 -0.46682 0.10595 -0.27520 -0.58714 0.04521 0.43017 -0.57078 -0.61365 0.90890 -0.35304 0.55861 -0.59661 -0.49187 -0.46140 0.17226 -0.34132 0.52498 0.15686 1.85547 -0.15478 0.41225 0.91011 -0.02555 0.05104 0.06543 0.55954 0.06807 -0.23792 0.13106 0.03936 0.22516 -0.00228 -0.06099 0.00071 -0.00817 -0.13606 0.00598 -0.02684 0.01746 0.02865 -0.02379 0.00807 0.01780 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85927 0.95328 0.90417 1.06090 1.08677 1.28305 0.25396 0.24511 0.44342 1.13227 0.85935 0.95018 0.86794 1.02079 1.27749 1.17737 0.15258 0.44224 0.32126 1.13246 0.85921 0.97504 0.83601 1.31083 1.09746 0.99244 0.41848 0.21214 0.34216 1.13251 0.85915 0.97870 0.84279 1.30058 1.01188 1.07630 0.40141 0.36642 0.22377 1.17432 0.81395 0.74919 0.55821 0.95108 0.70632 0.94902 0.07765 0.01839 0.15198 1.17448 0.81378 0.79251 0.29503 0.91679 0.88909 0.73088 0.04285 0.09486 0.16210 1.17445 0.81387 0.77670 0.31077 0.78091 0.96657 0.78061 -0.03407 -0.03688 0.16389 1.17403 0.81409 0.74676 0.25396 0.79730 0.95941 0.91548 0.01558 0.06339 0.22285 1.17418 0.81434 0.72914 0.67931 0.92963 0.93370 0.87568 0.21410 0.20296 0.14073 1.17412 0.81431 0.72640 0.71341 0.94448 0.87656 0.94646 0.21454 0.14877 0.21618 1.17462 0.81401 0.81179 0.21881 0.89922 0.72517 0.82919 0.07687 0.14876 0.07171 1.17413 0.81430 0.72860 0.70715 0.86396 0.94409 0.95665 0.14493 0.20849 0.21669 0.51419 0.21327 0.50981 0.24869 0.51208 0.24758 0.50792 0.24560 0.50739 0.24064 0.50981 0.24290 0.50731 0.23419 0.50785 0.24887 0.50604 0.23278 0.50770 0.24152 -0.0060 -3.1554 -0.6682 3.2254 -57.0661 -71.6480 -74.2353 2.8496 2.6170 2.0949 10.5837 -3.9982 -6.5855 2.8496 2.6170 2.0949 -22.4425 -25.8309 -9.7190 -7.1490 18.1653 -7.6620 13.8216 -0.8836 3.8155 4.7723 -1530.0598 -719.8231 -283.0124 10.8559 -15.6975 -20.7713 11.7439 -11.1975 -10.4803 -400.3968 -336.4087 -164.2500 -0.2985 -0.1339 -2.8640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662860 0.000000 3.650256 3.074432 0.000000 4.543608 2.350965 3.441399 0.000000 1.515690 3.758620 2.498969 4.378905 0.000000 2.426794 2.542667 1.262094 3.252358 1.546558 0.000000 1.396401 2.476577 3.559519 3.668740 2.345693 2.331565 0.000000 2.312030 1.409865 2.467643 2.752947 2.386431 1.462367 1.379871 0.000000 2.489358 4.798013 3.159296 4.697996 1.529140 2.572558 3.432497 3.500035 0.000000 2.455678 3.164954 4.992380 4.389973 3.747231 3.797965 1.490600 2.609444 4.704709 0.000000 4.591474 1.438432 3.414407 1.240628 4.519869 3.211050 3.494035 2.422043 5.204182 4.124418 0.000000 5.961641 2.401662 4.465340 2.475443 5.887950 4.481327 4.776969 3.702086 6.652092 5.210328 1.507360 0.000000 2.100548 4.411570 2.892883 5.333069 1.104474 2.195979 3.036845 3.106147 2.195943 4.349314 5.329147 6.591317 0.000000 2.738353 4.620053 3.434487 4.078561 2.178739 2.817957 3.388768 3.450785 1.102978 4.526339 4.785541 6.271455 3.108309 0.000000 2.765226 5.696658 4.183499 5.689588 2.181928 3.528070 3.972332 4.335600 1.102625 5.068946 6.193781 7.659372 2.520316 1.797280 0.000000 3.440626 5.215535 2.938003 4.964633 2.152642 2.813197 4.269031 4.035620 1.104393 5.639445 5.496300 6.862381 2.551370 1.789068 1.797959 0.000000 2.742427 3.918761 5.581366 5.418511 4.123254 4.374455 2.144457 3.319879 5.199748 1.105022 5.049272 6.042983 4.477543 5.206118 5.409461 6.149562 0.000000 3.381135 2.793289 5.237763 4.131813 4.480963 4.170916 2.137371 2.771342 5.480378 1.100851 3.668061 4.520786 5.111900 5.218369 5.978215 6.330520 1.796602 0.000000 2.759742 3.922261 5.577047 4.623685 4.121584 4.370525 2.143428 3.308631 4.758729 1.105093 4.617441 5.781456 4.836075 4.406338 5.000732 5.774141 1.780783 1.797334 0.000000 6.126992 2.528039 5.098275 3.265137 6.266177 4.941006 4.828431 3.930615 7.191417 5.000458 2.160255 1.101886 6.905431 6.857962 8.136747 7.511688 5.722475 4.154373 5.649078 0.000000 6.324487 2.796175 4.232097 3.066228 6.028387 4.519465 5.248327 4.016424 6.833802 5.874709 2.138606 1.105063 6.608376 6.584128 7.879873 6.892035 6.628278 5.268543 6.545459 1.779675 0.000000 6.718647 3.338057 5.208120 2.668304 6.645015 5.275034 5.554017 4.542904 7.231785 5.912189 2.147265 1.099635 7.432653 6.717748 8.246854 7.416800 6.821804 5.197066 6.333026 1.810763 1.794372 0.000000 1.3854090 0.6990284 0.5437012 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4278 NPrTT= 22018 LenC2= 4043 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.91D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.664178614683 -610.529312063567 0.134866551115 -610.862262130112 -0.332950066545 -610.913245257149 -0.050983127037 -610.962540264563 -0.049295007414 -610.965926730152 -0.003386465589 -610.966404730732 -0.000478000580 -610.966485195356 -0.000080464624 -610.966496010138 -0.000010814782 -610.966497388960 -0.000001378822 -610.966557466510 -0.000060077550 -610.966557573363 -0.000000106853 -610.966557556548 0.000000016815 -610.966557631979 -0.000000075430 -610.966557640663 -0.000000008684 -610.966557640831 -0.000000000168 -610.966557640848 -0.000000000018 -610.966557640861 -0.000000000013 -610.966557640871 -0.000000000010 -610.966557641 19 6.091949944032e+02 -2.887171556618e+03 9.386250507491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37729156e-03 -1.24143185e+00 -2.62908446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003861885 -0.028569673 -0.000716858 -0.013386444 -0.008624725 -0.016580115 -0.008231705 0.067169527 -0.010228216 0.022141693 -0.001275287 0.026109248 0.007760439 0.016373404 0.003703308 -0.013478788 -0.010220388 -0.005578128 -0.001522845 -0.066239871 0.011407048 0.046380233 0.024403826 -0.002208965 0.005969876 0.000617673 0.007365190 0.001551008 -0.000484565 0.001028441 -0.043222792 0.009733756 -0.002377263 -0.002603640 0.000127942 0.003264151 0.005376813 0.000124267 -0.004793628 -0.005032863 -0.000185793 0.002641464 0.006109075 -0.001799903 -0.000249066 0.000016712 0.005239791 -0.002831586 0.004334141 -0.004973675 -0.002783261 -0.004598166 0.002104597 -0.001379486 0.002486686 -0.003545881 0.005650345 -0.003043709 -0.003173704 -0.007529957 -0.001833298 0.002262092 -0.007592190 -0.001310543 0.000936589 0.003679525 0.067169527 0.016365570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.989053238243 -610.989077139259 -0.000023901016 -610.989076823902 0.000000315358 -610.989077195729 -0.000000371827 -610.989077199820 -0.000000004091 -610.989077203187 -0.000000003367 -610.989077203384 -0.000000000197 -610.989077203403 -0.000000000019 -610.989077203396 0.000000000007 -610.989077203 9 6.082437758901e+02 -2.856250198690e+03 9.239519668332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.822034 -18.822029 -18.774648 -18.753921 -10.042749 -10.000777 -9.990759 -9.978541 -9.969628 -9.922085 -9.915394 -9.905752 -1.023265 -1.005052 -0.953286 -0.943259 -0.746124 -0.731188 -0.695536 -0.677272 -0.601583 -0.574747 -0.530270 -0.500701 -0.457114 -0.442087 -0.435263 -0.418625 -0.410770 -0.404546 -0.391358 -0.379790 -0.371038 -0.366015 -0.364101 -0.346888 -0.342964 -0.339626 -0.330480 -0.324086 -0.309758 -0.282220 -0.243304 -0.212420 -0.204756 -0.088537 -0.057393 0.014375 0.023517 0.058357 0.091093 0.098572 0.101065 0.113073 0.125312 0.130103 0.137239 0.149367 0.153476 0.158776 0.162703 0.165672 0.174831 0.176675 0.186944 0.209218 0.217542 0.223435 0.240117 0.245428 0.252557 0.252857 0.258942 0.271050 0.291246 0.303228 0.319321 0.326906 0.347156 0.369141 0.372532 0.388208 0.391133 0.414185 0.427590 0.430425 0.465168 0.468991 0.474299 0.489199 0.503738 0.521864 0.564490 0.583508 0.629901 0.664253 0.685446 0.719552 0.763542 0.791041 0.807012 0.811306 0.840206 0.855309 0.856162 0.868379 0.881571 0.912507 0.947801 0.960659 0.989827 1.007133 1.044749 1.054642 1.075860 1.079963 1.081807 1.098095 1.106716 1.146192 1.187275 1.219729 1.279349 1.305090 1.629882 1.691598 1.714303 1.737719 22.325534 22.356816 22.496463 22.539221 22.602438 22.609314 22.614198 22.680293 41.498429 41.508482 41.526910 41.560622 29.116416 29.115505 29.116767 29.117291 15.958434 15.955822 15.954976 15.957670 15.953994 15.955131 15.954839 15.956374 2.477498 2.455505 2.777255 2.735085 1.745345 1.754005 1.590909 1.457762 1.598001 1.879575 1.587106 1.743095 1.377525 1.507228 1.575104 1.412835 1.760565 1.362743 1.337004 1.355086 1.267193 1.732995 1.584374 1.760538 1.805944 1.374666 2.072467 1.933598 1.713826 2.394662 2.418620 2.101204 2.359349 1.983781 2.251915 2.077131 2.373646 2.069886 1.259654 1.326672 1.280507 1.531456 1.181267 1.252581 1.803072 1.122922 1.520385 1.093791 1.180943 1.161264 1.103434 1.596283 1.995551 2.013132 1.574651 1.485177 1.826817 1.289719 1.298751 1.179090 1.690904 1.700885 1.548809 1.669010 1.703725 1.769993 1.821329 2.172929 2.347133 2.246025 1.573616 2.156824 1.992046 2.489376 2.075598 2.026465 1.948480 2.484029 2.867167 1.887306 3.378540 1.934925 2.602732 2.498503 2.413601 2.509298 2.624804 2.728539 2.707637 2.630441 2.796827 2.668404 2.846362 2.990869 2.904158 2.825472 2.894150 2.881367 2.851467 2.786889 2.722409 2.552737 2.638681 2.615116 2.590875 2.681632 2.625674 2.861162 3.070622 2.700638 2.841447 2.766699 5.139752 5.241805 5.285942 5.370948 57.407100 57.406404 57.415882 57.402406 57.388440 57.380907 57.390420 57.389500 105.843905 105.845230 105.845115 105.842118 6.082437758901D+02 PT1620S Sat Jun 3 10:33:14 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 O O O O C C C C C C C C H H H H H H H H H H -0.222290 -0.201463 -0.176235 -0.193515 -0.150123 0.087618 0.303190 0.037153 -0.693784 -0.775229 0.229839 -0.758995 0.272535 0.241498 0.240336 0.246479 0.251967 0.247293 0.258493 0.243286 0.261176 0.250771 0.00000 -10.00078 -9.99076 -9.97854 -9.96963 -9.92208 -9.91539 -9.90575 -1.02326 -1.00505 -0.95329 -0.94326 -0.74612 -0.73119 -0.69554 -0.67727 -0.60158 -0.57475 -0.53027 -0.50070 -0.45711 -0.44209 -0.43526 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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 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 -18.82203 -18.82203 -18.77465 -18.75392 -10.04275 -10.00078 -9.99076 -9.97854 -9.96963 -9.92208 -9.91539 -9.90575 -1.02326 -1.00505 -0.95329 -0.94326 -0.74612 -0.73119 -0.69554 -0.67727 -0.60158 -0.57475 -0.53027 -0.50070 -0.45711 -0.44209 -0.43526 -0.41863 -0.41077 -0.40455 -0.39136 -0.37979 -0.37104 -0.36601 -0.36410 -0.34689 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85922 0.95717 0.91463 1.06825 1.05063 1.27805 0.26781 0.26159 0.45383 1.13238 0.85929 0.95124 0.89423 0.99327 1.24329 1.18913 0.19663 0.43466 0.37541 1.13255 0.85912 0.97908 0.86025 1.30399 1.06364 0.99472 0.42661 0.23222 0.35775 1.13255 0.85912 0.98049 0.85340 1.26914 1.04018 1.06298 0.39122 0.36341 0.24631 1.17448 0.81392 0.74898 0.60431 0.93686 0.66089 0.94344 0.08657 0.02486 0.15144 1.17456 0.81389 0.78730 0.29776 0.89784 0.87670 0.71966 0.04939 0.07795 0.16811 1.17454 0.81388 0.78172 0.34543 0.77244 0.95790 0.76023 -0.01865 -0.05575 0.17446 1.17425 0.81407 0.75006 0.34656 0.75868 0.93042 0.90497 0.00435 0.03518 0.24086 1.17422 0.81436 0.72866 0.68621 0.92370 0.92779 0.86973 0.20889 0.19853 0.13882 1.17414 0.81434 0.72566 0.71948 0.95061 0.86341 0.94074 0.22122 0.13809 0.21226 1.17474 0.81400 0.81514 0.24353 0.87910 0.71817 0.80712 0.07145 0.14275 0.07445 1.17416 0.81434 0.72784 0.71339 0.86016 0.94424 0.94479 0.14237 0.21391 0.21109 0.50996 0.22380 0.50677 0.25195 0.50892 0.25486 0.50358 0.25150 0.50251 0.24577 0.50501 0.23912 0.50269 0.24200 0.50387 0.24621 0.50007 0.23497 0.50488 0.24754 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 O O O O C C C C C C C C H H H H H H H H H H -0.243630 -0.269540 -0.209944 -0.198815 -0.145737 0.136856 0.293795 0.040601 -0.670923 -0.759961 0.259550 -0.746294 0.266245 0.241286 0.236225 0.244922 0.251727 0.255864 0.255311 0.249922 0.264960 0.247581 0.00000 2.67380910e-02 -1.35250270e+00 -2.24169843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0680 -3.4377 -0.5698 3.4853 -56.2032 -71.1339 -73.8286 2.7277 2.9188 0.2923 10.8520 -4.0787 -6.7734 2.7277 2.9188 0.2923 -27.4291 -32.5843 -13.4659 -1.7678 21.5879 -8.4311 13.5043 -2.6042 1.3138 6.4822 -1529.5395 -789.2200 -274.0349 46.3730 -10.3440 16.4161 -4.4222 -8.1357 -27.9934 -420.7408 -336.3483 -178.1234 -11.6317 2.9210 13.2842 0 -610.9890772 6.069E-9 2.413E-5 8.0682264,-3.0324017,-5.0358246,2.0279518,2.1700221,0.2173218 C01 [X(C8H10O4)] 0.0267381 -1.3525027 -0.2241698 @ -0.000009068 -0.000035231 0.000004591 0.000034789 0.000037335 0.000063112 -0.000014705 0.000032859 0.000002413 0.000015774 0.000014288 0.000028525 -0.000000459 0.000059432 0.000043909 0.000006028 -0.000074928 -0.000005611 0.000012319 -0.000009660 -0.000010936 -0.000047744 0.000015854 -0.000017567 0.000014937 -0.000031596 -0.000006635 -0.000004797 0.000010506 0.000000556 0.000004087 -0.000029564 -0.000097499 0.000001207 0.000015535 0.000025151 -0.000000880 -0.000017542 -0.000009711 0.000002173 -0.000003408 -0.000002059 0.000000219 0.000000108 -0.000001459 -0.000002360 -0.000001261 -0.000000567 -0.000004595 -0.000004397 0.000004234 -0.000004319 0.000002354 -0.000000966 -0.000006840 -0.000000135 0.000002834 0.000001051 0.000008609 -0.000007874 0.000004524 0.000004421 -0.000006585 -0.000001341 0.000006423 -0.000007855 160.08319999999998 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000061334 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10704.inp" -scrdir="/scratch/" chk=000061334-Freq.chk nprocshared=8 mem=31GB #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 000061334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000038 0.027090 0.007245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.0653508034 140 328 140 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662860 0.000000 3.650257 3.074432 0.000000 4.543609 2.350966 3.441399 0.000000 1.515690 3.758620 2.498970 4.378905 0.000000 2.426795 2.542667 1.262095 3.252359 1.546557 0.000000 1.396401 2.476577 3.559519 3.668741 2.345692 2.331565 0.000000 2.312030 1.409864 2.467643 2.752947 2.386431 1.462366 1.379871 0.000000 2.489358 4.798013 3.159296 4.697997 1.529140 2.572558 3.432497 3.500035 0.000000 2.455678 3.164953 4.992380 4.389973 3.747231 3.797965 1.490600 2.609445 4.704709 0.000000 4.591474 1.438432 3.414406 1.240628 4.519869 3.211049 3.494035 2.422043 5.204182 4.124417 0.000000 5.961641 2.401663 4.465339 2.475442 5.887950 4.481326 4.776970 3.702086 6.652092 5.210328 1.507360 0.000000 2.100547 4.411569 2.892884 5.333070 1.104474 2.195979 3.036844 3.106147 2.195943 4.349314 5.329147 6.591317 0.000000 2.738354 4.620054 3.434488 4.078561 2.178740 2.817957 3.388768 3.450785 1.102978 4.526339 4.785541 6.271455 3.108310 0.000000 2.765225 5.696658 4.183500 5.689588 2.181928 3.528070 3.972331 4.335600 1.102625 5.068945 6.193780 7.659372 2.520316 1.797280 0.000000 3.440626 5.215535 2.938004 4.964633 2.152642 2.813197 4.269031 4.035620 1.104394 5.639446 5.496300 6.862381 2.551370 1.789067 1.797959 0.000000 2.742427 3.918761 5.581366 5.418512 4.123255 4.374455 2.144457 3.319879 5.199748 1.105022 5.049271 6.042983 4.477544 5.206119 5.409461 6.149562 0.000000 3.381135 2.793288 5.237762 4.131813 4.480962 4.170915 2.137371 2.771342 5.480378 1.100850 3.668061 4.520786 5.111899 5.218369 5.978215 6.330519 1.796601 0.000000 2.759742 3.922261 5.577047 4.623685 4.121584 4.370525 2.143428 3.308631 4.758729 1.105093 4.617441 5.781455 4.836075 4.406338 5.000732 5.774141 1.780783 1.797334 0.000000 6.126992 2.528039 5.098275 3.265137 6.266177 4.941006 4.828431 3.930615 7.191417 5.000458 2.160256 1.101886 6.905431 6.857962 8.136747 7.511688 5.722475 4.154373 5.649078 0.000000 6.324488 2.796176 4.232097 3.066228 6.028387 4.519465 5.248327 4.016424 6.833802 5.874710 2.138607 1.105064 6.608377 6.584128 7.879873 6.892036 6.628278 5.268544 6.545460 1.779676 0.000000 6.718647 3.338057 5.208120 2.668303 6.645014 5.275034 5.554017 4.542903 7.231785 5.912189 2.147265 1.099635 7.432653 6.717748 8.246854 7.416800 6.821803 5.197065 6.333025 1.810764 1.794373 0.000000 C8H10O4 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,5,7,11,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.1,10.1/rA:22OOO1O1CC3C3C3CCC3CHHHHHHHHHH/rB:;;;s1;s3s5;s1;s2s6s7;s5;s7;s2s4;s11;s5;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3854089 0.6990284 0.5437012 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= 4278 NPrTT= 22018 LenC2= 4043 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.91D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.690238501269 -610.387394840466 0.302843660803 -610.830739028743 -0.443344188277 -610.868701899276 -0.037962870533 -610.973688018014 -0.104986118738 -610.984404041624 -0.010716023611 -610.988610065475 -0.004206023851 -610.988990288141 -0.000380222666 -610.989043323227 -0.000053035087 -610.989047978980 -0.000004655753 -610.989053009656 -0.000005030675 -610.989052911709 0.000000097947 -610.989053160860 -0.000000249152 -610.989053179179 -0.000000018319 -610.989053200694 -0.000000021515 -610.989053201994 -0.000000001300 -610.989053202137 -0.000000000142 -610.989053202148 -0.000000000012 -610.989053202148 0.000000000000 -610.989053202 19 6.082438688411e+02 -2.856250308437e+03 9.239520355906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.24D+02 9.43D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 9.34D+01 1.98D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.56D-01 5.04D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 9.35D-05 1.09D-03. 45 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 9.93D-09 1.20D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.20D-12 9.23D-08. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 2.86D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.252 -4.093 108.836 -3.568 2.645 73.111 185.062 -37.892 233.619 -14.787 12.912 137.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535S Sat Jun 3 10:34:47 2017 -18.82203 -18.82203 -18.77464 -18.75392 -10.04275 -10.00077 -9.99076 -9.97854 -9.96962 -9.92208 -9.91539 -9.90576 -1.02326 -1.00505 -0.95328 -0.94326 -0.74612 -0.73119 -0.69553 -0.67727 -0.60158 -0.57475 -0.53027 -0.50070 -0.45711 -0.44209 -0.43526 -0.41862 -0.41077 -0.40454 -0.39136 -0.37979 -0.37104 -0.36601 -0.36410 -0.34689 -0.34296 -0.33963 -0.33048 -0.32408 -0.30976 -0.28222 -0.24330 -0.21242 -0.20476 -0.08854 -0.05740 0.01438 0.02352 0.05836 0.09109 0.09857 0.10107 0.11307 0.12531 0.13011 0.13724 0.14936 0.15348 0.15877 0.16270 0.16567 0.17483 0.17668 0.18695 0.20921 0.21754 0.22342 0.24013 0.24543 0.25257 0.25286 0.25894 0.27106 0.29123 0.30324 0.31933 0.32689 0.34714 0.36912 0.37252 0.38820 0.39114 0.41417 0.42759 0.43043 0.46518 0.46900 0.47429 0.48921 0.50373 0.52189 0.56449 0.58352 0.62990 0.66425 0.68545 0.71956 0.76354 0.79104 0.80702 0.81130 0.84021 0.85532 0.85616 0.86839 0.88158 0.91250 0.94780 0.96067 0.98982 1.00717 1.04476 1.05465 1.07586 1.07996 1.08180 1.09810 1.10672 1.14618 1.18727 1.21972 1.27936 1.30509 1.62988 1.69160 1.71430 1.73771 22.32554 22.35682 22.49647 22.53922 22.60244 22.60931 22.61420 22.68030 41.49843 41.50849 41.52691 41.56062 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 O O O O C C C C C C C C H H H H H H H H H H -0.243640 -0.269539 -0.209947 -0.198812 -0.145793 0.136907 0.293819 0.040608 -0.670893 -0.759976 0.259506 -0.746298 0.266249 0.241278 0.236233 0.244926 0.251725 0.255870 0.255300 0.249928 0.264966 0.247582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.243640 -0.269539 -0.209947 -0.198812 0.120456 0.136907 0.293819 0.040608 0.051544 0.002919 0.259506 0.016179 0.00000 -1.19906828e-01 1.36036146e+00 -1.23782282e-01 1.16251905e+02 -4.09343485e+00 1.08835908e+02 -3.56827834e+00 2.64487578e+00 7.31113508e+01 -12.4707 -9.5065 -0.0005 0.0005 0.0007 3.7296 42.7039 61.5377 64.2633 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 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 42.6929 61.5160 64.2602 86.6747 92.5681 119.0739 139.5708 205.9605 224.8774 236.8508 286.7758 339.1297 356.5673 392.6958 522.8781 529.0869 545.5076 558.2928 585.5706 641.8682 703.8261 735.4554 798.4164 826.1196 907.8206 970.3206 990.6603 1033.0714 1040.0721 1045.5603 1061.9568 1091.4382 1129.5333 1161.2865 1177.1318 1260.1379 1279.0530 1347.9461 1384.4601 1386.2059 1401.7937 1451.5940 1452.7710 1452.9601 1454.4720 1460.9527 1473.0220 1613.1243 1656.7588 1693.9400 2994.4360 3000.2574 3009.2701 3046.8176 3075.4509 3100.3819 3103.1334 3111.6611 3121.3170 3143.7318 5.5157 3.8811 2.7115 1.2029 1.0592 6.4340 3.5165 1.3472 1.8485 3.4118 7.7125 3.7503 6.2554 3.9552 4.5921 3.8452 4.3960 3.6484 4.9333 7.3610 5.3246 5.4694 4.6276 4.1273 2.8391 2.3246 2.1108 1.8547 1.6651 1.5828 1.9298 3.3362 2.6955 3.2348 2.3140 2.0709 1.4830 3.7625 1.2338 1.2033 1.4576 1.0520 1.0513 1.0554 1.0659 1.0484 1.0514 10.1555 9.5872 10.6967 1.0373 1.0347 1.0375 1.0856 1.0973 1.0955 1.0996 1.1020 1.0990 1.1020 0.0059 0.0087 0.0066 0.0053 0.0053 0.0537 0.0404 0.0337 0.0551 0.1128 0.3737 0.2541 0.4686 0.3594 0.7397 0.6342 0.7707 0.6700 0.9967 1.7868 1.5541 1.7430 1.7381 1.6596 1.3786 1.2895 1.2205 1.1662 1.0613 1.0195 1.2823 2.3415 2.0262 2.5703 1.8892 1.9375 1.4295 4.0278 1.3933 1.3623 1.6876 1.3060 1.3073 1.3127 1.3286 1.3185 1.3441 15.5700 15.5046 18.0840 5.4799 5.4878 5.5353 5.9376 6.1150 6.2045 6.2386 6.2868 6.3087 6.4171 0.5945 6.4133 4.6662 0.4522 0.1018 0.5788 1.1248 2.4900 2.4896 0.7095 5.1975 6.0311 4.8051 6.1813 12.3807 18.3253 3.6608 5.1816 2.2612 9.9546 9.6889 4.1485 25.6159 24.6007 5.5472 52.1927 115.5428 8.0619 12.6883 5.8984 3.2073 49.7927 66.8496 344.2130 47.1997 28.5946 21.6536 20.8214 52.6649 21.7753 51.0582 14.2573 11.9490 26.5166 24.1254 15.2929 6.2524 326.1399 9.9702 163.5453 6.7759 12.6718 0.8270 5.5946 6.0042 6.1751 9.0581 19.2251 7.0007 8.2648 8 8 8 8 6 6 6 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