Gaussian 09 GINC-KIMIK2132 CBGUSER 000069039 EM64L-G09RevD.01 3-Jun-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 176.08259999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26584.inp" -scrdir="/scratch/" chk=000069039.chk nprocshared=8 mem=31GB #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 000069039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 8 17 12 18 13 19 12 13 7 8 12 9 13 10 11 14 11 15 16 1.3632 0.9726 1.3594 0.981 1.36 0.9811 1.2325 1.2335 1.3949 1.395 1.4593 1.395 1.4575 1.3949 1.3948 1.0869 1.3949 1.0868 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 19 8 12 12 9 13 13 6 10 10 11 14 14 11 15 15 10 16 16 4 6 6 5 7 7 109.0991 111.8668 111.8616 119.9942 120.3928 119.613 119.9995 121.4067 118.5938 121.0008 119.0007 119.9985 120.0078 121.8392 118.1477 120.0073 120.8137 119.1789 119.9927 120.0243 119.9827 122.484 112.2784 125.2375 122.3443 112.3543 125.3014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 14 14 8 8 15 15 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 6 10 4 6 5 7 9 13 9 13 1 10 1 10 2 4 2 4 11 14 11 14 3 5 3 5 11 15 11 15 10 16 10 16 9 16 9 16 179.9879 0.0614 -0.059 -179.9984 -0.035 -179.9775 -0.0046 -179.9248 179.98 0.0598 -179.921 0.0047 0.0943 -179.98 -90.063 89.9996 89.9217 -90.0157 -0.0003 179.1536 179.9222 -0.924 149.859 -30.0816 -30.0624 149.9971 179.9273 -0.0088 0.0 -179.9361 0.005 179.8082 -179.1798 0.6234 -0.0049 -179.8082 179.9322 0.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3853 LenP2D= 13701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.24D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00881 0.01674 0.01935 0.01990 0.02151 0.02156 0.02156 0.02160 0.02170 0.02193 0.02214 0.02224 0.03317 0.05446 0.06120 0.15346 0.15922 0.16002 0.16020 0.16145 0.16498 0.21880 0.22697 0.23792 0.23965 0.24891 0.25009 0.25027 0.25255 0.26685 0.29469 0.35190 0.35272 0.35285 0.36854 0.38811 0.42566 0.43290 0.44417 0.46576 0.47191 0.48451 0.50135 0.51206 0.51595 0.52504 0.53003 0.53347 0.88435 0.91328 RFO step: Lambda=-1.73546802D-07. 1 2 0.00106087 0.00000066 0.00000141 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64404 1.86865 2.63417 1.88237 2.65075 1.87952 2.35571 2.36920 2.68626 2.67772 2.85438 2.68124 2.81531 2.67403 2.66098 2.06323 2.66586 2.07370 2.06828 1.94901 1.90390 1.89559 2.06956 2.15116 2.06165 2.10488 2.07670 2.10159 2.02861 2.14304 2.11151 2.09212 2.07508 2.11599 2.08946 2.09417 2.09955 2.09884 2.09644 2.08790 2.15508 1.93850 2.18769 2.12103 1.96473 2.19742 3.10353 -0.04685 -0.08607 3.11890 -0.00330 3.13571 0.00403 3.13983 -3.09335 0.04245 3.13075 -0.00222 -0.05277 3.09745 -1.54877 1.65764 1.63685 -1.43993 -0.00228 3.13909 -3.13799 0.00338 3.11956 -0.02475 -0.02782 3.11105 -3.13374 0.00503 -0.00135 3.13742 -0.00136 -3.14151 3.14045 0.00030 0.00316 -3.13987 -3.13559 0.00456 0.00007 0.00000 -0.00004 -0.00002 0.00009 -0.00002 -0.00002 -0.00013 0.00000 0.00001 -0.00006 0.00001 -0.00007 -0.00006 -0.00008 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 0.00002 -0.00005 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 0.00000 0.00004 0.00000 0.00013 -0.00003 -0.00015 -0.00020 -0.00005 0.00017 -0.00008 0.00008 -0.00008 -0.00013 -0.00017 -0.00005 0.00004 -0.00007 0.00001 -0.00016 -0.00011 -0.00004 -0.00012 0.00019 -0.00011 0.00005 0.00006 -0.00013 0.00008 -0.00012 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00000 0.00001 -0.00001 0.00009 0.00042 -0.00048 -0.00001 -0.00003 0.00005 0.00090 0.00122 -0.00011 -0.00069 -0.00024 0.00042 0.00006 0.00000 0.00087 0.00081 0.00001 -0.00031 -0.00076 -0.00107 -0.00070 -0.00132 0.00012 -0.00051 0.00017 0.00038 0.00022 0.00043 -0.00073 -0.00003 -0.00078 -0.00009 -0.00001 -0.00009 0.00033 0.00026 -0.00015 -0.00046 -0.00036 -0.00068 -0.00010 0.00021 -0.00003 0.00029 0.00005 0.00002 -0.00014 -0.00002 0.00017 0.00000 0.00009 -0.00003 0.00000 -0.00007 -0.00013 -0.00001 -0.00007 -0.00008 -0.00005 0.00005 0.00009 0.00002 -0.00002 -0.00005 0.00007 -0.00009 -0.00003 -0.00004 0.00007 0.00005 0.00003 -0.00009 -0.00006 0.00005 0.00001 -0.00004 -0.00005 0.00009 0.00002 0.00007 -0.00008 -0.00002 0.00004 -0.00003 -0.00004 0.00016 -0.00012 0.00005 -0.00016 0.00011 0.00142 0.00177 0.00003 0.00017 0.00015 -0.00009 0.00005 0.00040 -0.00002 0.00034 0.00017 -0.00017 0.00023 -0.00011 0.00008 0.00022 0.00002 0.00016 0.00006 -0.00002 -0.00030 -0.00038 0.00032 0.00008 0.00068 0.00043 -0.00018 -0.00007 0.00018 0.00029 -0.00005 0.00001 0.00003 0.00010 -0.00007 -0.00013 -0.00018 -0.00025 0.00025 0.00002 -0.00010 -0.00002 0.00030 -0.00004 -0.00005 -0.00023 -0.00005 0.00010 -0.00021 0.00006 -0.00015 -0.00021 -0.00023 0.00000 0.00013 -0.00005 -0.00002 -0.00021 -0.00004 -0.00013 -0.00014 0.00016 -0.00004 0.00011 0.00010 -0.00021 0.00003 -0.00007 0.00005 -0.00003 -0.00007 0.00010 0.00003 0.00013 -0.00016 -0.00001 0.00005 -0.00004 0.00005 0.00058 -0.00060 0.00004 -0.00019 0.00016 0.00232 0.00299 -0.00008 -0.00053 -0.00009 0.00033 0.00011 0.00040 0.00086 0.00116 0.00018 -0.00048 -0.00052 -0.00118 -0.00061 -0.00110 0.00014 -0.00035 0.00023 0.00036 -0.00008 0.00005 -0.00040 0.00004 -0.00011 0.00034 -0.00019 -0.00015 0.00051 0.00055 -0.00020 -0.00045 -0.00033 -0.00058 -0.00017 0.00008 -0.00021 0.00004 2.64428 1.86867 2.63407 1.88235 2.65105 1.87949 2.35566 2.36897 2.68621 2.67782 2.85417 2.68130 2.81516 2.67381 2.66075 2.06323 2.66599 2.07365 2.06827 1.94880 1.90386 1.89546 2.06942 2.15132 2.06161 2.10499 2.07680 2.10138 2.02863 2.14296 2.11156 2.09208 2.07501 2.11610 2.08949 2.09430 2.09939 2.09883 2.09649 2.08787 2.15513 1.93908 2.18709 2.12107 1.96454 2.19757 3.10586 -0.04386 -0.08615 3.11837 -0.00339 3.13604 0.00414 3.14023 -3.09249 0.04360 3.13093 -0.00270 -0.05329 3.09627 -1.54938 1.65654 1.63699 -1.44028 -0.00206 3.13945 -3.13807 0.00344 3.11915 -0.02471 -0.02793 3.11139 -3.13393 0.00487 -0.00084 3.13797 -0.00156 3.14123 3.14012 -0.00027 0.00300 -3.13979 -3.13580 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000032 0.005539 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.936826e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 8 17 12 18 13 19 12 13 7 8 12 9 13 10 11 14 11 15 16 1.3992 0.9888 1.3939 0.9961 1.4027 0.9946 1.2466 1.2537 1.4215 1.417 1.5105 1.4189 1.4898 1.415 1.4081 1.0918 1.4107 1.0974 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 19 8 12 12 9 13 13 6 10 10 11 14 14 11 15 15 10 16 16 4 6 6 5 7 7 111.6701 109.0856 108.6092 118.5771 123.2524 118.1238 120.6007 118.9862 120.4122 116.2307 122.787 120.9803 119.8694 118.8931 121.2376 119.7173 119.9872 120.2952 120.2546 120.1172 119.6281 123.4768 111.0677 125.3457 121.5263 112.5708 125.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 14 14 8 8 15 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 6 10 4 6 5 7 9 13 9 13 1 10 1 10 2 4 2 4 11 14 11 14 3 5 3 5 11 15 11 15 10 16 10 16 9 16 9 177.8195 -2.6844 -4.9315 178.6998 -0.189 179.663 0.2311 179.8988 -177.2357 2.432 179.3786 -0.1273 -3.0233 177.4708 -88.7378 94.9756 93.7845 -82.5021 -0.1309 179.8568 -179.7938 0.1938 178.7375 -1.4183 -1.5942 178.25 -179.55 0.288 -0.0772 179.7608 -0.0781 180.0048 179.9345 0.0174 0.1812 -179.9013 -179.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13223 0.85949 0.94725 0.88214 0.99804 1.17325 1.31401 0.18977 0.39196 0.51184 1.13230 0.85943 0.95383 0.86468 1.24247 1.09237 1.13909 0.48335 0.29041 0.33240 1.13228 0.85946 0.95000 0.87249 1.04053 1.20052 1.23856 0.23613 0.41099 0.46997 1.13253 0.85913 0.97904 0.85479 1.02806 1.19715 1.15418 0.35509 0.33743 0.29984 1.13250 0.85917 0.97414 0.86266 1.26441 1.08321 1.04139 0.39136 0.26657 0.34723 1.17416 0.81380 0.75599 0.37423 0.92163 0.91562 0.83814 -0.05932 -0.09085 0.21242 1.17425 0.81383 0.75861 0.41082 0.90097 0.94045 0.81113 -0.05551 -0.16210 0.21877 1.17435 0.81387 0.77686 0.28179 0.88909 0.86813 0.81842 -0.06192 0.02454 0.18932 1.17432 0.81401 0.75254 0.54298 0.94027 0.93476 0.76436 0.09034 0.12124 0.22475 1.17429 0.81409 0.74949 0.52292 0.93890 0.91560 0.80047 0.19334 0.06037 0.26585 1.17438 0.81411 0.75807 0.50306 0.92600 0.94596 0.75143 -0.02848 0.11944 0.23039 1.17451 0.81379 0.80540 0.23873 0.75825 0.91456 0.81471 0.18650 0.15804 0.06426 1.17451 0.81379 0.80607 0.20755 0.92397 0.80969 0.76048 0.15012 0.11291 0.14430 0.51483 0.21266 0.51740 0.25327 0.51888 0.23974 0.49104 0.14252 0.47696 0.13685 0.47628 0.13550 -2.2495 -3.5262 2.0323 4.6503 -52.7472 -68.9929 -79.7291 -0.0109 4.0891 8.5536 14.4092 -1.8365 -12.5727 -0.0109 4.0891 8.5536 -20.1773 5.2514 -2.5129 4.1853 -26.7331 11.3482 4.0400 2.7146 20.6220 7.7675 -867.9063 -968.8686 -192.8496 -81.1753 41.3181 48.0980 84.5984 -2.7053 0.0854 -393.1847 -258.8581 -226.4362 2.6575 12.2051 -2.2461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.332754 0.000000 6.078712 4.807464 0.000000 3.252884 2.326809 5.001481 0.000000 5.171260 3.046304 2.319177 3.168181 0.000000 2.391251 2.395483 3.718433 2.452363 2.922894 0.000000 3.693253 3.290400 2.406517 3.423939 2.445800 1.421510 0.000000 1.399165 3.263121 4.845951 3.266725 4.336361 1.416988 2.440401 0.000000 4.219690 4.554942 2.747602 4.688259 3.698026 2.467236 1.418851 2.821682 0.000000 2.470678 4.532905 5.027494 4.573225 5.148631 2.464627 2.825555 1.415033 2.444315 0.000000 3.743710 5.054904 4.155560 5.149212 4.887409 2.843759 2.446630 2.443676 1.408130 1.410712 0.000000 2.749330 1.393941 4.367655 1.246586 2.708800 1.510472 2.580097 2.511410 3.873184 3.826224 4.352426 0.000000 4.899330 3.477300 1.402716 3.639643 1.253728 2.508531 1.489800 3.801255 2.524427 4.315338 3.813273 2.972469 0.000000 5.310878 5.365236 2.355040 5.521148 3.973730 3.446589 2.168454 3.913312 1.091814 3.441121 2.183909 4.745380 2.720511 0.000000 2.730530 5.346227 6.095973 5.363299 6.226888 3.455454 3.922893 2.181445 3.439638 1.097356 2.180859 4.692336 5.412668 4.352222 0.000000 4.635937 6.122916 4.790092 6.221738 5.842271 3.938237 3.440400 3.434174 2.174253 2.171321 1.094489 5.446627 4.696211 2.523548 2.505368 0.000000 0.988846 4.275770 6.831017 4.176860 6.101636 3.241834 4.424547 1.989289 4.703154 2.545478 3.944462 3.735844 5.733523 5.784201 2.381710 4.666480 0.000000 3.977359 0.996109 5.461880 2.410780 3.432783 3.262716 4.151662 4.114866 5.474904 5.444394 6.008879 1.960444 4.131752 6.253904 6.221763 7.086453 4.907312 0.000000 6.846173 5.187765 0.994601 5.378477 2.379011 4.456370 3.259962 5.685852 3.738764 5.976333 5.146844 4.850848 1.961442 3.316324 7.055334 5.779525 7.651593 5.706204 0.000000 0.9896454 0.8397721 0.4936650 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3830 LenP2D= 13587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.79D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.449141347289 -683.292024970932 0.157116376357 -683.596578419313 -0.304553448381 -683.622499766042 -0.025921346729 -683.747818303786 -0.125318537744 -683.754235838261 -0.006417534475 -683.755019358605 -0.000783520343 -683.755165990085 -0.000146631480 -683.755202194483 -0.000036204398 -683.755204777206 -0.000002582723 -683.755199473835 0.000005303370 -683.755199387106 0.000000086730 -683.755199587040 -0.000000199935 -683.755199596537 -0.000000009497 -683.755199618784 -0.000000022246 -683.755199619228 -0.000000000444 -683.755199619256 -0.000000000029 -683.755199619254 0.000000000003 -683.755199619 18 6.816740887601e+02 -3.179349484890e+03 1.026208519378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.85034009e-01 -1.38733069e+00 7.99586234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000978640 0.029475112 0.001615913 -0.000795385 -0.005465204 0.030387954 0.004900327 -0.027995528 0.013790842 -0.000533322 0.016204978 -0.021478132 0.016612745 0.026815890 -0.009886984 -0.003583516 0.001623032 0.000883327 -0.004102172 -0.013418402 0.002888120 0.000216502 -0.015478056 -0.001307537 -0.000865330 -0.019075084 -0.001291402 -0.002645715 -0.014155657 -0.000704152 -0.003844248 -0.005882046 -0.000918488 0.003166697 0.012685835 -0.009940843 -0.004045042 0.004918955 -0.001371675 0.006278874 0.000590864 0.001274258 -0.008038473 -0.000084852 0.000343288 -0.001976621 -0.005332547 -0.000260905 -0.015702460 -0.000475765 0.000163551 0.003829762 0.011178556 -0.002201310 0.010148738 0.003869921 -0.001985824 0.030387954 0.010835624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.771411835531 -683.771447582567 -0.000035747036 -683.771446844504 0.000000738063 -683.771447901331 -0.000001056827 -683.771447922537 -0.000000021206 -683.771447963192 -0.000000040655 -683.771447963919 -0.000000000727 -683.771447963975 -0.000000000056 -683.771447963987 -0.000000000012 -683.771447964 9 6.807668440234e+02 -3.152808944680e+03 1.013582637169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819066 -18.813451 -18.803873 -18.774821 -18.762594 -10.048127 -10.040889 -9.997119 -9.950967 -9.947666 -9.937915 -9.934292 -9.926882 -1.025727 -1.012079 -0.994139 -0.944685 -0.932465 -0.809022 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1.687598 1.704884 1.750596 22.225994 22.478699 22.504758 22.543969 22.573436 22.633825 22.686595 22.766514 41.449446 41.479886 41.499172 41.530190 41.544052 29.116113 29.116570 29.115957 29.116749 29.116889 15.956180 15.956805 15.955993 15.953798 15.952269 15.954627 15.955696 15.954261 2.501458 2.511199 2.587013 2.849284 2.859014 1.585515 1.657096 1.759336 1.742480 1.737237 1.756914 1.771225 1.767276 1.585002 1.548899 1.670387 1.525341 2.249168 1.640030 2.198195 1.600537 1.630303 1.772047 1.570697 2.277265 2.319768 2.126660 1.568371 2.322721 2.422773 1.454254 2.497673 2.146611 1.949770 1.841747 1.707333 2.336798 2.042951 1.536518 1.599140 1.598966 1.627568 1.960708 1.515503 1.755211 2.254302 2.376378 2.374113 1.389695 1.529938 1.976308 1.500977 1.405652 1.302799 1.594568 1.848030 1.558429 1.680276 1.725534 1.766624 1.618573 1.800434 1.602244 1.624903 2.189529 2.219171 1.922677 2.176996 1.899228 1.969035 1.866080 2.182972 2.186076 2.581268 2.856296 2.293030 1.733242 2.421910 2.742667 2.731656 2.752613 2.613786 2.247482 2.417022 2.372337 2.805108 2.612489 2.624689 2.469131 2.759276 2.568359 2.743281 2.647574 3.070717 2.837706 2.803909 2.921294 2.857491 2.899956 2.954694 2.862005 2.949594 2.748762 2.820877 2.876730 2.851044 2.832897 3.036440 2.905592 2.763759 2.956274 4.716407 5.179531 4.976753 5.100600 5.197732 57.411491 57.403944 57.397969 57.401567 57.404886 57.393025 57.398764 57.386446 105.854814 105.850665 105.845808 105.843465 105.840311 6.807668440234D+02 PT932.900S Sat Jun 3 15:18:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.399986 -0.390334 -0.410917 -0.197246 -0.222650 0.144168 0.188778 0.225548 -0.359584 -0.435325 -0.194359 0.071239 0.096618 0.272509 0.229331 0.241376 0.366434 0.386181 0.388219 0.00000 -10.04813 -10.04089 -9.99712 -9.95097 -9.94767 -9.93791 -9.93429 -9.92688 -1.02573 -1.01208 -0.99414 -0.94468 -0.93246 -0.80902 -0.72690 -0.71147 -0.63303 -0.60373 -0.58134 -0.54500 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81907 -18.81345 -18.80387 -18.77482 -18.76259 -10.04813 -10.04089 -9.99712 -9.95097 -9.94767 -9.93791 -9.93429 -9.92688 -1.02573 -1.01208 -0.99414 -0.94468 -0.93246 -0.80902 -0.72690 -0.71147 -0.63303 -0.60373 -0.58134 -0.54500 -0.51793 -0.47967 -0.45995 -0.43533 -0.43064 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85944 0.94878 0.89837 1.00158 1.14183 1.31443 0.20923 0.39360 0.51922 1.13239 0.85934 0.95763 0.88597 1.24581 1.07338 1.12143 0.48753 0.28797 0.34592 1.13236 0.85938 0.95247 0.89299 1.01747 1.15911 1.27021 0.24202 0.39452 0.51803 1.13256 0.85911 0.98062 0.85784 1.03166 1.20210 1.13366 0.36780 0.34826 0.29468 1.13255 0.85912 0.97642 0.86752 1.26182 1.08908 1.02041 0.40573 0.24775 0.37550 1.17427 0.81383 0.75368 0.43850 0.90916 0.89994 0.81325 -0.06808 -0.11034 0.21280 1.17434 0.81389 0.75390 0.47586 0.87900 0.92844 0.80402 -0.04244 -0.16499 0.23645 1.17444 0.81391 0.77498 0.33352 0.87510 0.84863 0.81073 -0.04353 0.01207 0.19807 1.17436 0.81404 0.75246 0.56323 0.93706 0.92691 0.75307 0.07133 0.13491 0.22465 1.17434 0.81413 0.74925 0.53238 0.93625 0.90086 0.79081 0.17773 0.04664 0.26533 1.17441 0.81414 0.75734 0.51902 0.91690 0.93937 0.75004 -0.03380 0.11023 0.23470 1.17462 0.81383 0.80458 0.27556 0.73256 0.89567 0.80573 0.18597 0.14922 0.06147 1.17462 0.81380 0.80565 0.24318 0.90351 0.81208 0.72860 0.14014 0.08227 0.17252 0.51059 0.20624 0.51196 0.25753 0.51441 0.24768 0.48207 0.15164 0.47246 0.14469 0.47118 0.13960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.418773 -0.397368 -0.438548 -0.208306 -0.235904 0.162997 0.141552 0.202071 -0.352015 -0.387719 -0.182358 0.100790 0.123619 0.283165 0.230512 0.237913 0.366292 0.382854 0.389227 0.00000 -9.40857741e-01 -1.38178747e+00 4.56153255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3914 -3.5122 1.1594 4.4044 -51.9890 -69.8306 -79.7523 -0.1593 1.7860 6.1746 15.2017 -2.6400 -12.5617 -0.1593 1.7860 6.1746 -22.2102 8.7202 -9.0532 0.2518 -23.0569 -4.1846 6.2171 1.4188 19.9598 3.0442 -863.2599 -1041.2902 -178.0966 -89.6781 -3.1555 69.2902 74.6078 -18.8537 -8.4340 -413.6478 -259.9057 -243.7963 -6.4037 7.2338 1.5762 0 -683.771448 9.334E-9 5.315E-5 11.3020639,-1.9627689,-9.3392951,-0.1183988,1.3278507,4.5906589 C01 [X(C8H6O5)] -0.9408577 -1.3817875 0.4561533 @ -0.000043997 0.000061253 -0.000059662 0.000002760 0.000026338 -0.000048359 0.000048845 -0.000097684 0.000005535 -0.000015725 -0.000043292 -0.000006865 -0.000052219 -0.000113583 0.000011466 0.000055215 0.000075584 -0.000035157 0.000027568 0.000019002 -0.000002965 0.000021109 -0.000124757 0.000047672 -0.000055697 -0.000038730 -0.000008313 -0.000016241 0.000112141 -0.000022827 0.000103078 -0.000028734 0.000014307 -0.000041710 -0.000012482 0.000097303 -0.000038000 0.000203183 -0.000032582 0.000011952 0.000002932 0.000008349 0.000020314 -0.000019485 -0.000003831 0.000004798 0.000003722 -0.000001670 -0.000005101 -0.000018726 0.000044216 -0.000004037 -0.000020247 -0.000006096 -0.000022914 0.000013565 -0.000000521 176.08259999999996 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000069039 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11629.inp" -scrdir="/scratch/" chk=000069039-Freq.chk nprocshared=4 mem=3GB #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 000069039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000052 0.028233 0.008012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.397830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.6880336915 142 336 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.332754 0.000000 6.078712 4.807463 0.000000 3.252884 2.326809 5.001481 0.000000 5.171260 3.046303 2.319177 3.168181 0.000000 2.391251 2.395482 3.718433 2.452363 2.922894 0.000000 3.693253 3.290400 2.406517 3.423939 2.445800 1.421510 0.000000 1.399166 3.263121 4.845951 3.266725 4.336361 1.416987 2.440400 0.000000 4.219690 4.554942 2.747602 4.688259 3.698026 2.467237 1.418851 2.821682 0.000000 2.470678 4.532905 5.027493 4.573225 5.148630 2.464627 2.825554 1.415033 2.444314 0.000000 3.743711 5.054905 4.155560 5.149212 4.887409 2.843760 2.446630 2.443676 1.408130 1.410712 0.000000 2.749330 1.393940 4.367655 1.246587 2.708800 1.510471 2.580097 2.511410 3.873184 3.826223 4.352426 0.000000 4.899329 3.477300 1.402716 3.639643 1.253728 2.508531 1.489800 3.801254 2.524427 4.315337 3.813272 2.972468 0.000000 5.310878 5.365235 2.355040 5.521148 3.973729 3.446589 2.168454 3.913312 1.091814 3.441121 2.183908 4.745380 2.720510 0.000000 2.730531 5.346227 6.095973 5.363299 6.226887 3.455454 3.922892 2.181445 3.439637 1.097356 2.180859 4.692336 5.412667 4.352222 0.000000 4.635937 6.122916 4.790092 6.221738 5.842271 3.938237 3.440399 3.434173 2.174253 2.171321 1.094488 5.446627 4.696210 2.523548 2.505367 0.000000 0.988846 4.275770 6.831017 4.176860 6.101636 3.241834 4.424546 1.989290 4.703154 2.545478 3.944463 3.735844 5.733522 5.784202 2.381710 4.666480 0.000000 3.977359 0.996109 5.461880 2.410780 3.432783 3.262715 4.151662 4.114865 5.474904 5.444394 6.008879 1.960444 4.131753 6.253904 6.221763 7.086452 4.907312 0.000000 6.846173 5.187764 0.994601 5.378477 2.379012 4.456371 3.259962 5.685851 3.738764 5.976332 5.146844 4.850848 1.961442 3.316324 7.055334 5.779524 7.651593 5.706204 0.000000 C8H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:19OOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.9896454 0.8397722 0.4936650 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= 4095 NPrTT= 21612 LenC2= 3830 LenP2D= 13587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.79D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -683.471371006347 -683.549634549396 -0.078263543049 -683.585915261909 -0.036280712513 -683.074579184959 0.511336076950 -683.737314538918 -0.662735353959 -683.764767823777 -0.027453284859 -683.770712867840 -0.005945044064 -683.771371989850 -0.000659122010 -683.771426153778 -0.000054163928 -683.771434080696 -0.000007926918 -683.771457687331 -0.000023606635 -683.771457754538 -0.000000067206 -683.771457801662 -0.000000047125 -683.771457868389 -0.000000066727 -683.771457885936 -0.000000017546 -683.771457886359 -0.000000000424 -683.771457886410 -0.000000000051 -683.771457886420 -0.000000000010 -683.771457886426 -0.000000000005 -683.771457886 19 6.807668687670e+02 -3.152809128339e+03 1.013582767995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014670. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 3.13D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.46D+02 2.86D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 8.55D-01 1.28D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 8.12D-04 2.69D-03. 51 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.68D-07 3.85D-05. 10 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 2.79D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 3.43D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.283 3.535 127.564 -0.726 1.773 53.526 241.588 1.357 272.817 -3.516 13.595 102.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.600S Sat Jun 3 15:21:22 2017 -18.81906 -18.81346 -18.80387 -18.77482 -18.76260 -10.04812 -10.04089 -9.99712 -9.95096 -9.94766 -9.93791 -9.93429 -9.92688 -1.02572 -1.01208 -0.99414 -0.94468 -0.93247 -0.80903 -0.72689 -0.71147 -0.63303 -0.60373 -0.58134 -0.54500 -0.51793 -0.47967 -0.45994 -0.43533 -0.43064 -0.42174 -0.41109 -0.40373 -0.37877 -0.37550 -0.37164 -0.35040 -0.34579 -0.33501 -0.31834 -0.31302 -0.28571 -0.26656 -0.25856 -0.24271 -0.23233 -0.21847 -0.10323 -0.05612 -0.04617 -0.00835 0.01610 0.03186 0.04912 0.07691 0.09095 0.12003 0.13193 0.14126 0.15231 0.15785 0.18025 0.20480 0.21397 0.23172 0.24683 0.25167 0.25660 0.27035 0.28124 0.29257 0.31097 0.33580 0.34026 0.34531 0.34718 0.35782 0.36422 0.37824 0.38228 0.39900 0.41039 0.41586 0.43228 0.43663 0.45788 0.47987 0.49985 0.52340 0.53226 0.53938 0.58997 0.59861 0.60703 0.61868 0.62036 0.64263 0.67063 0.68782 0.69259 0.70931 0.72011 0.76329 0.76870 0.78833 0.80674 0.82572 0.83650 0.85445 0.88600 0.91204 0.91579 0.92009 0.99283 1.00410 1.03970 1.05125 1.10512 1.13182 1.13301 1.17776 1.23172 1.26907 1.42978 1.59446 1.66919 1.68760 1.70488 1.75059 22.22600 22.47870 22.50476 22.54397 22.57344 22.63383 22.68660 22.76652 41.44945 41.47989 41.49917 41.53019 41.54406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C H H H H H H -0.418736 -0.397362 -0.438529 -0.208308 -0.235916 0.163066 0.141753 0.201954 -0.352244 -0.387684 -0.182408 0.100767 0.123614 0.283237 0.230508 0.237935 0.366294 0.382845 0.389215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.052442 -0.014517 -0.049315 -0.208308 -0.235916 0.163066 0.141753 0.201954 -0.069007 -0.157176 0.055527 0.100767 0.123614 0.00000 5.71167800e-01 1.54739791e+00 5.30985740e-01 1.27282883e+02 3.53469971e+00 1.27563788e+02 -7.25670523e-01 1.77275364e+00 5.35263419e+01 -0.0009 -0.0006 -0.0006 2.7376 6.6758 10.4021 35.1623 81.4984 106.9355 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 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 35.1603 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