Gaussian 09 GINC-KIMIK2020 CBGUSER 000166278 EM64L-G09RevD.01 10-Sep-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 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27827.inp" -scrdir="/scratch/" chk=000166278.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 000166278 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 6 9 6 4 5 13 14 6 15 16 7 17 8 18 11 19 20 10 21 22 23 24 25 12 26 27 28 1.3661 1.4312 1.2235 1.5281 1.5005 1.097 1.0972 1.5121 1.0964 1.0964 1.3415 1.0872 1.501 1.0877 1.4999 1.0965 1.0971 1.5138 1.0956 1.0956 1.0936 1.0951 1.095 1.338 1.0875 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 1 1 2 5 5 8 7 7 7 11 11 19 1 1 1 10 10 21 9 9 9 23 23 24 8 8 12 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 17 2 4 4 8 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 28 115.4886 111.2614 109.8389 109.7608 108.5511 110.8998 106.4006 111.9462 110.0134 109.8102 108.0531 108.063 108.8766 123.7692 116.7829 119.4464 125.8942 108.8799 125.2259 123.7684 119.2592 116.9665 111.6337 108.4697 110.8323 108.4993 110.7669 106.4458 109.0066 109.4656 109.4659 109.7434 109.7433 109.4018 110.96 110.6027 110.6091 108.8428 108.8465 106.8654 123.9684 117.5753 118.4468 120.42 121.5681 118.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 6 6 6 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 15 15 16 16 3 3 17 17 5 5 5 18 18 18 7 7 19 19 20 20 1 1 1 21 21 21 22 22 22 8 8 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 2 4 10 21 22 6 15 16 6 15 16 6 15 16 7 17 7 17 7 17 1 2 1 2 1 2 8 18 8 18 11 19 20 11 19 20 12 26 12 26 12 26 23 24 25 23 24 25 23 24 25 27 28 27 28 0.0002 -179.9961 -179.9972 -59.9514 59.9569 -179.9021 59.9426 -59.8716 59.8785 -60.2768 179.9091 -56.7729 -176.9282 63.2576 118.9646 -61.4858 -120.0579 59.4917 -3.5098 176.0398 178.786 -1.2103 -59.9208 120.0829 57.7393 -122.257 179.4482 0.3579 -0.0901 -179.1804 120.2638 -120.2414 -3.7249 -60.6267 58.8682 175.3846 -120.2785 60.8647 120.2441 -58.6127 3.747 -175.1098 -179.9942 -59.0974 59.1 60.1316 -178.9716 -60.7742 -60.1197 60.7771 178.9745 -179.4348 0.6232 -0.5873 179.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4791 LenP2D= 15747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.44D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00194 0.00260 0.00378 0.00596 0.00753 0.01081 0.01625 0.01670 0.01693 0.02132 0.02871 0.02894 0.02968 0.03695 0.04212 0.04488 0.04934 0.05007 0.05333 0.05484 0.05534 0.05693 0.05805 0.06482 0.09168 0.09492 0.10013 0.10835 0.12731 0.13169 0.13314 0.13567 0.15705 0.15980 0.15985 0.15998 0.16000 0.16001 0.16011 0.16417 0.21029 0.21685 0.21891 0.21971 0.22003 0.22031 0.22443 0.23935 0.24908 0.26705 0.29463 0.29618 0.31032 0.32241 0.32279 0.32399 0.33883 0.33958 0.33986 0.34022 0.34043 0.34070 0.34128 0.34166 0.34240 0.34433 0.34867 0.35067 0.35113 0.35144 0.35468 0.35631 0.36370 0.49864 0.57172 0.59915 0.88317 RFO step: Lambda=-2.20472669D-09. 1 2 3 0.00180311 0.00000245 0.00000000 0.00000156 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.64275 2.82839 2.36784 2.92350 2.86110 2.09368 2.08894 2.87424 2.09473 2.08907 2.56582 2.08379 2.87349 2.08230 2.87415 2.10210 2.08973 2.88215 2.08852 2.08837 2.08882 2.08514 2.08515 2.56261 2.08160 2.07098 2.07341 2.02590 1.95081 1.89007 1.91411 1.92761 1.92486 1.85355 1.96563 1.92916 1.93948 1.88102 1.89948 1.84413 2.18303 2.02735 2.07281 2.14569 1.92790 2.20957 2.18079 2.07584 2.02655 1.96117 1.89773 1.92372 1.89205 1.92052 1.86574 1.86305 1.89077 1.88982 1.96612 1.96577 1.88567 1.91688 1.93603 1.93593 1.89132 1.89132 1.89115 2.18422 2.01972 2.07924 2.12288 2.12245 2.03785 -0.01089 3.12290 -3.12577 -1.00419 1.03678 3.04989 0.94481 -1.09693 0.92262 -1.18246 3.05899 -1.09292 3.08518 1.04345 2.12177 -1.02144 -2.05589 1.08408 -0.01245 3.12752 3.01165 -0.13809 -1.13906 1.99439 0.85293 -2.29682 3.13431 -0.00926 -0.00562 3.13399 2.14444 -2.04426 -0.00444 -0.99522 1.09927 3.13909 -2.18179 0.95817 2.00361 -1.13961 -0.03112 3.10885 -3.14078 -1.05046 1.05216 1.06928 -3.12359 -1.02097 -1.06902 1.02130 3.12392 -3.13808 0.00547 0.00519 -3.13444 0.00002 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00001 -0.00002 0.00012 -0.00010 0.00008 -0.00007 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00018 0.00038 0.00041 0.00038 0.00092 0.00074 0.00075 0.00094 0.00077 0.00077 0.00096 0.00078 0.00079 0.00007 0.00011 0.00008 0.00013 0.00008 0.00012 0.00186 0.00195 0.00206 0.00215 0.00205 0.00213 -0.00001 -0.00003 -0.00006 -0.00007 0.00046 0.00046 0.00044 0.00047 0.00048 0.00045 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00024 0.00021 0.00023 0.00019 0.00016 0.00018 0.00025 0.00022 0.00024 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00008 0.00037 0.00040 0.00041 0.00004 0.00002 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00018 -0.00022 -0.00017 -0.00022 -0.00015 -0.00020 -0.00012 -0.00007 -0.00011 -0.00006 -0.00010 -0.00005 -0.00005 0.00003 -0.00001 0.00007 0.00011 0.00011 0.00012 0.00004 0.00003 0.00004 0.00009 0.00003 0.00008 0.00002 0.00008 0.00003 0.00005 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00008 0.00002 -0.00002 0.00007 0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00004 0.00000 0.00001 0.00011 -0.00013 0.00009 -0.00006 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00013 0.00026 0.00075 0.00082 0.00079 0.00096 0.00076 0.00080 0.00097 0.00077 0.00080 0.00098 0.00078 0.00081 -0.00011 -0.00011 -0.00009 -0.00008 -0.00008 -0.00007 0.00174 0.00188 0.00195 0.00209 0.00194 0.00208 -0.00006 0.00000 -0.00007 0.00000 0.00057 0.00057 0.00056 0.00051 0.00051 0.00050 0.00013 0.00008 0.00013 0.00007 0.00014 0.00008 0.00028 0.00025 0.00026 0.00020 0.00017 0.00017 0.00027 0.00024 0.00024 -0.00007 0.00001 -0.00002 0.00007 2.64276 2.82832 2.36786 2.92349 2.86110 2.09369 2.08893 2.87418 2.09471 2.08910 2.56583 2.08379 2.87349 2.08230 2.87414 2.10210 2.08973 2.88215 2.08852 2.08838 2.08882 2.08514 2.08515 2.56260 2.08160 2.07098 2.07341 2.02591 1.95081 1.89010 1.91406 1.92759 1.92491 1.85355 1.96564 1.92927 1.93936 1.88111 1.89942 1.84411 2.18301 2.02737 2.07280 2.14567 1.92793 2.20956 2.18080 2.07584 2.02655 1.96117 1.89774 1.92372 1.89204 1.92052 1.86573 1.86307 1.89082 1.88982 1.96614 1.96572 1.88563 1.91689 1.93601 1.93594 1.89131 1.89133 1.89116 2.18422 2.01972 2.07925 2.12290 2.12245 2.03784 -0.01076 3.12316 -3.12502 -1.00337 1.03757 3.05085 0.94557 -1.09613 0.92359 -1.18169 3.05979 -1.09195 3.08596 1.04426 2.12166 -1.02155 -2.05598 1.08400 -0.01253 3.12745 3.01339 -0.13621 -1.13711 1.99647 0.85487 -2.29474 3.13425 -0.00926 -0.00569 3.13399 2.14501 -2.04369 -0.00388 -0.99471 1.09977 3.13958 -2.18166 0.95825 2.00374 -1.13953 -0.03098 3.10893 -3.14050 -1.05021 1.05242 1.06947 -3.12342 -1.02080 -1.06875 1.02154 3.12416 -3.13815 0.00549 0.00517 -3.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.007359 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323779e-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 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 6 9 6 4 5 13 14 6 15 16 7 17 8 18 11 19 20 10 21 22 23 24 25 12 26 27 28 1.3985 1.4967 1.253 1.547 1.514 1.1079 1.1054 1.521 1.1085 1.1055 1.3578 1.1027 1.5206 1.1019 1.5209 1.1124 1.1058 1.5252 1.1052 1.1051 1.1054 1.1034 1.1034 1.3561 1.1015 1.0959 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 7 1 1 2 5 5 8 7 7 7 11 11 19 1 1 1 10 10 21 9 9 9 23 23 24 8 8 12 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 17 2 4 4 8 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 28 116.0758 111.7734 108.2931 109.6704 110.4441 110.2866 106.2004 112.6224 110.5326 111.1241 107.7742 108.8324 105.6611 125.0785 116.1583 118.7631 122.9392 110.4603 126.5988 124.9503 118.9367 116.1129 112.3667 108.7319 110.2213 108.4064 110.0375 106.8991 106.7448 108.3332 108.2787 112.6502 112.6302 108.0408 109.8294 110.9261 110.9204 108.3648 108.3645 108.3549 125.1466 115.7216 119.1317 121.6322 121.6075 116.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 6 6 6 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 15 15 16 16 3 3 17 17 5 5 5 18 18 18 7 7 19 19 20 20 1 1 1 21 21 21 22 22 22 8 8 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 2 4 10 21 22 6 15 16 6 15 16 6 15 16 7 17 7 17 7 17 1 2 1 2 1 2 8 18 8 18 11 19 20 11 19 20 12 26 12 26 12 26 23 24 25 23 24 25 23 24 25 27 28 27 -0.6241 178.9292 -179.0933 -57.5358 59.4032 174.7457 54.1337 -62.8493 52.8623 -67.7497 175.2673 -62.62 176.768 59.785 121.5686 -58.5243 -117.7936 62.1134 -0.7135 179.1935 172.5549 -7.9121 -65.2631 114.2699 48.8691 -131.5979 179.5828 -0.5308 -0.3219 179.5644 122.8673 -117.1275 -0.2543 -57.0219 62.9833 179.8564 -125.0075 54.8993 114.7987 -65.2946 -1.7828 178.124 -179.9534 -60.187 60.2843 61.2651 -178.9685 -58.4972 -61.2502 58.5162 178.9875 -179.7986 0.3137 0.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307154 0.000000 3.704083 2.820160 0.000000 2.342997 2.432584 1.528102 0.000000 4.842753 4.307999 1.500506 2.499911 0.000000 1.366122 1.223453 2.519666 1.512108 3.847168 0.000000 5.840220 5.221912 2.507759 3.556880 1.341487 4.844819 0.000000 7.116482 6.680539 3.909532 4.831185 2.508165 6.220965 1.500970 0.000000 1.431247 2.716042 4.882818 3.677032 6.150964 2.365920 7.126885 8.461331 0.000000 2.398219 4.205500 6.099110 4.724005 7.218984 3.662008 8.189668 9.424767 1.513840 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80446 -18.75850 -10.02248 -9.95003 -9.90413 -9.90001 -9.89557 -9.89383 -9.89191 -9.89146 -9.89036 -9.88358 -1.02882 -0.94892 -0.74676 -0.72882 -0.70840 -0.67647 -0.62997 -0.59027 -0.55166 -0.50981 -0.49917 -0.49467 -0.45311 -0.44568 -0.42628 -0.41209 -0.40752 -0.39518 -0.38697 -0.36431 -0.35710 -0.35641 -0.34522 -0.33324 -0.32740 -0.31696 -0.30355 -0.30129 -0.29889 -0.29310 -0.25766 -0.22875 -0.22383 -0.21023 -0.03441 -0.02366 0.00115 0.07902 0.08964 0.09601 0.11218 0.11288 0.11682 0.12499 0.12799 0.14603 0.15476 0.16341 0.16505 0.16647 0.17006 0.17935 0.18259 0.18454 0.19109 0.19706 0.21048 0.21482 0.22457 0.23170 0.24902 0.25176 0.26399 0.27183 0.27365 0.27730 0.28414 0.29469 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85931 0.94967 0.87615 1.02515 1.17765 1.25224 0.15500 0.35334 0.44775 1.13248 0.85920 0.97518 0.84163 1.29287 1.08313 1.02371 0.41175 0.25108 0.34602 1.17422 0.81423 0.72662 0.63285 0.87140 0.88962 0.93512 0.08300 0.12706 0.20870 1.17421 0.81413 0.72860 0.62977 0.85500 0.91558 0.93257 0.08677 0.15573 0.22204 1.17443 0.81407 0.75629 0.45864 0.90576 0.77315 0.91881 0.03039 0.22734 0.12172 1.17458 0.81396 0.80687 0.21523 0.89990 0.81717 0.74975 0.05206 0.07907 0.16040 1.17445 0.81409 0.75823 0.46386 0.89957 0.77208 0.92201 0.01046 0.23481 0.13478 1.17421 0.81418 0.72990 0.66930 0.89107 0.90206 0.91688 0.12541 0.15126 0.16164 1.17432 0.81426 0.74894 0.57285 0.71098 0.94796 0.96483 0.02379 0.09854 0.17864 1.17418 0.81434 0.72683 0.67205 0.91608 0.88629 0.93517 0.18811 0.14596 0.22408 1.17449 0.81416 0.76489 0.42112 0.75755 0.89641 0.92674 0.20268 -0.00513 0.07292 1.17443 0.81428 0.75592 0.55919 0.78156 0.91487 0.93314 0.27280 0.15789 0.22836 0.51374 0.26177 0.51551 0.25735 0.51204 0.24416 0.51059 0.22963 0.52237 0.24507 0.52155 0.24122 0.51345 0.27164 0.51610 0.27508 0.51818 0.25878 0.51812 0.25851 0.51192 0.27307 0.51263 0.25857 0.51269 0.25901 0.52124 0.25817 0.51820 0.26372 0.51845 0.25833 -0.5390 1.3922 -0.4607 1.5623 -65.3985 -78.9703 -69.0510 -6.4193 1.7802 1.9788 5.7415 -7.8304 2.0889 -6.4193 1.7802 1.9788 -91.0219 2.2173 1.0464 13.0434 15.2864 6.6244 7.6237 -2.0137 -0.6227 -8.4458 -5188.5926 -654.9225 -165.6691 -77.6004 18.7787 24.1125 11.4407 4.2371 -1.9066 -1004.2465 -875.7111 -133.9048 20.7787 15.4692 11.8393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330540 0.000000 3.775209 2.898781 0.000000 2.399211 2.481113 1.547048 0.000000 4.933234 4.390862 1.514030 2.534426 0.000000 1.398484 1.253007 2.552834 1.520982 3.890431 0.000000 5.973892 5.400218 2.549249 3.632732 1.357776 4.954387 0.000000 7.268348 6.860465 3.972489 4.923518 2.553670 6.340101 1.520585 0.000000 1.496718 2.753344 5.005971 3.790374 6.295223 2.456835 7.330274 8.682129 0.000000 2.425216 4.242913 6.196721 4.807481 7.337697 3.726458 8.350922 9.606313 1.525170 0.000000 7.798820 7.692958 4.922638 5.622671 3.632342 7.045956 2.526962 1.520933 9.231550 10.007018 0.000000 8.342911 8.551005 5.838737 6.289214 4.512082 7.761367 3.645758 2.554763 9.812943 10.424769 1.356075 0.000000 4.060859 2.700984 1.107930 2.167222 2.166017 2.728386 3.252342 4.584395 5.109641 6.415349 5.729343 6.671761 0.000000 4.059764 2.936946 1.105421 2.183257 2.162129 2.825145 2.678673 4.198765 5.154327 6.401149 4.999235 6.050560 1.769987 0.000000 2.680976 3.129297 2.196598 1.108482 2.753440 2.138099 3.996727 5.072792 4.077824 4.920891 5.832862 6.329902 2.563588 3.105682 0.000000 2.570834 3.224015 2.201854 1.105486 2.828844 2.149655 3.636012 4.837958 4.015063 4.800505 5.239915 5.805915 3.096913 2.537232 1.764206 0.000000 5.171846 4.858954 2.231646 2.860821 1.102695 4.257595 2.121410 2.773620 6.564213 7.509244 3.911120 4.538059 2.606658 3.128522 2.628103 3.235494 0.000000 6.094997 5.360737 2.774684 3.912924 2.122628 5.043867 1.101907 2.236365 7.359059 8.429449 2.849752 4.108122 3.518472 2.439641 4.530048 3.822723 3.097168 0.000000 8.091920 7.418921 4.560417 5.717116 3.235724 7.052798 2.153131 1.112382 9.456127 10.472716 2.149199 3.219129 5.005217 4.678677 5.914591 5.739063 3.500392 2.593199 0.000000 7.330361 7.062231 4.195376 4.996281 2.681697 6.466410 2.167365 1.105835 8.774961 9.638252 2.165332 2.681604 4.701615 4.679142 4.900027 4.996072 2.436840 3.132219 1.781971 0.000000 2.121849 2.686570 5.179088 4.100522 6.505849 2.703844 7.640651 8.996861 1.105198 2.201336 9.701033 10.321524 5.046589 5.426216 4.252034 4.579430 6.691268 7.734964 9.709908 9.022535 0.000000 2.121086 2.703467 5.137523 4.119005 6.515057 2.716462 7.425224 8.847177 1.105119 2.201028 9.356526 10.036888 5.267769 5.048739 4.654485 4.277900 6.951334 7.290043 9.562390 9.071821 1.788646 0.000000 3.398715 4.886949 7.118939 5.797515 8.331369 4.589392 9.347522 10.640706 2.166036 1.105358 11.060875 11.508111 7.255646 7.264472 5.938964 5.841422 8.525454 9.379503 11.478907 10.692003 2.551641 2.551209 0.000000 2.678134 4.669917 6.316788 4.902918 7.370905 4.008482 8.258629 9.473601 2.178483 1.103409 9.710223 10.073736 6.712134 6.430884 5.113252 4.645924 7.608495 8.276206 10.381227 9.567036 3.114971 2.549756 1.791055 0.000000 2.678864 4.660314 6.350950 4.887670 7.363093 4.000139 8.453256 9.613944 2.178416 1.103415 10.043080 10.357815 6.540200 6.731691 4.749968 4.925353 7.371889 8.671147 10.517677 9.520652 2.549897 3.114686 1.791055 1.789367 0.000000 7.985714 7.791769 5.156230 5.903158 4.072614 7.218403 2.828697 2.231777 9.356774 10.158764 1.101536 2.122900 6.011721 4.993049 6.297532 5.443251 4.591457 2.709938 2.597484 3.127204 9.889406 9.355848 11.179428 9.797069 10.308347 0.000000 8.928699 9.274138 6.668052 7.017300 5.436162 8.445766 4.532529 3.551625 10.376334 10.896053 2.144487 1.095914 7.569139 6.786567 7.110414 6.403706 5.531583 4.827193 4.141577 3.774501 10.969067 10.562059 11.972522 10.445999 10.857852 2.467268 0.000000 8.418168 8.716874 6.001997 6.367027 4.603424 7.878139 3.981378 2.823657 9.911349 10.477979 2.145316 1.097200 6.751778 6.399982 6.216250 5.971065 4.362262 4.672682 3.522387 2.493008 10.354041 10.248812 11.576262 10.191426 10.297630 3.112082 1.867536 0.000000 2.1302680 0.2397813 0.2210430 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4748 LenP2D= 15520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.034785592538 -540.058198258920 -0.023412666381 -540.242167780558 -0.183969521638 -539.615533719319 0.626634061239 -540.289039545256 -0.673505825936 -540.348301764004 -0.059262218748 -540.349753093282 -0.001451329277 -540.349829297702 -0.000076204421 -540.349836980684 -0.000007682982 -540.349951230025 -0.000114249340 -540.349951027444 0.000000202580 -540.349951444287 -0.000000416842 -540.349951467240 -0.000000022954 -540.349951481272 -0.000000014032 -540.349951482186 -0.000000000914 -540.349951482219 -0.000000000033 -540.349951482239 -0.000000000020 -540.349951482 17 5.383519124022e+02 -2.550817585189e+03 8.265757382305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12039469e-01 5.47734305e-01 -1.81239353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006961357 0.016115891 -0.007164020 -0.019280188 -0.034912098 0.016693670 0.003109273 -0.002071861 -0.001464226 -0.000676561 -0.005642862 0.002118424 -0.008931562 -0.002619766 0.002082728 0.034477682 0.019943605 -0.015353215 0.006553992 -0.000967077 -0.000688022 0.001428385 -0.003019105 0.001772860 -0.030740754 0.001204394 0.006178275 0.005085323 0.006648004 -0.003424470 0.001132768 -0.006428001 0.001054577 0.004084372 0.011745787 -0.001846035 -0.005460401 -0.005493271 -0.002657273 0.000713306 -0.001382426 0.004485678 0.000413555 0.006054651 -0.005008626 0.001826448 0.006886479 -0.000856028 0.001029227 0.002748147 -0.009148654 -0.000781398 -0.001134924 0.008644120 0.006637645 -0.007732067 0.001598816 -0.000800133 0.002262299 -0.004868883 -0.001625790 -0.008074634 -0.000444291 -0.000307661 -0.005821776 0.005777191 -0.006107588 -0.001407232 0.001818762 0.000964971 0.004767392 0.004388324 -0.001331667 0.000961056 -0.006385107 -0.001248976 -0.002720697 0.008876060 0.002834685 0.007722307 0.001919799 0.000039690 0.002367785 -0.008100434 0.034912098 0.008812962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.359072910708 -540.359085499933 -0.000012589225 -540.359085526509 -0.000000026576 -540.359085530548 -0.000000004039 -540.359085577353 -0.000000046804 -540.359085578046 -0.000000000693 -540.359085578097 -0.000000000051 -540.359085578095 0.000000000002 -540.359085578 8 5.375799876420e+02 -2.526421784340e+03 8.149113636839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800994 -18.757858 -10.024877 -9.955209 -9.913164 -9.906504 -9.902993 -9.901029 -9.899680 -9.899455 -9.895802 -9.890181 -1.002582 -0.925590 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85925 0.95300 0.89843 0.99771 1.16324 1.24868 0.18547 0.36470 0.46364 1.13254 0.85916 0.97654 0.85722 1.28223 1.07733 1.01653 0.41619 0.25877 0.36741 1.17426 0.81425 0.72549 0.64699 0.86198 0.88620 0.92751 0.08435 0.13410 0.19796 1.17425 0.81417 0.72692 0.64687 0.84172 0.91305 0.92807 0.07760 0.16301 0.21817 1.17447 0.81410 0.75575 0.47347 0.89790 0.76775 0.91113 0.02577 0.23277 0.11384 1.17469 0.81396 0.80856 0.24753 0.88906 0.80835 0.72472 0.04433 0.06694 0.17109 1.17449 0.81412 0.75735 0.48199 0.89262 0.76423 0.91418 0.01235 0.24037 0.12743 1.17426 0.81421 0.72755 0.68552 0.87949 0.89379 0.91047 0.12568 0.15381 0.16216 1.17444 0.81423 0.75048 0.59959 0.67342 0.93592 0.96470 0.03393 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4715 1.4949 -0.3719 1.6110 -64.6305 -79.5528 -68.9744 -6.4834 1.2485 1.2533 6.4220 -8.5002 2.0782 -6.4834 1.2485 1.2533 -99.8606 4.2732 2.9661 15.2146 20.7479 6.1331 6.9158 -2.0730 0.4071 -6.8167 -5468.2904 -660.4179 -158.0491 -80.1724 5.7006 6.6487 10.4735 -0.2564 -3.0084 -1054.9483 -927.7094 -132.1604 14.4593 11.3976 9.0092 0 -540.3590856 3.751E-9 5.918E-6 4.7746334,-6.3197278,1.5450945,-4.8202187,0.9282448,0.9318267 C01 [X(C10H16O2)] -0.1854923 0.5881572 -0.1463098 @ -0.000022402 0.000011499 0.000013579 -0.000002465 -0.000000912 -0.000001440 0.000004711 0.000000316 -0.000003041 -0.000014024 -0.000007778 0.000005843 -0.000002295 0.000001006 -0.000000595 0.000025003 -0.000009589 -0.000011451 -0.000001076 0.000004718 -0.000000768 -0.000001020 -0.000001043 -0.000003118 0.000017608 0.000001613 -0.000010975 -0.000003708 -0.000002114 0.000002081 0.000003971 0.000001312 0.000001813 0.000001518 -0.000004940 0.000004317 -0.000000505 0.000000843 -0.000006928 -0.000001059 -0.000002200 -0.000003868 -0.000000194 0.000004029 -0.000001324 0.000002887 0.000000413 0.000001339 0.000000630 0.000001614 -0.000002409 0.000000532 -0.000001564 -0.000003707 0.000001513 0.000002141 -0.000005265 -0.000000799 0.000004865 -0.000001434 -0.000001205 -0.000003328 0.000003209 -0.000001842 -0.000001109 0.000002208 -0.000000249 -0.000000440 0.000005121 0.000000183 -0.000002551 0.000006253 -0.000000474 -0.000000248 0.000006048 -0.000001810 -0.000002519 -0.000000629 -0.000001559 0.000001176 0.000002608 -0.000001870 0.000004789 0.000002533 152.1058 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166278 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28628.inp" -scrdir="/scratch/" chk=000166278-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166278 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000022 0.000007 0.047627 0.012715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524573e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.5713468321 152 352 152 46 46 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330539 0.000000 3.775209 2.898781 0.000000 2.399210 2.481113 1.547048 0.000000 4.933234 4.390862 1.514030 2.534427 0.000000 1.398483 1.253007 2.552835 1.520983 3.890432 0.000000 5.973892 5.400218 2.549249 3.632732 1.357776 4.954387 0.000000 7.268348 6.860465 3.972489 4.923518 2.553669 6.340101 1.520585 0.000000 1.496719 2.753344 5.005972 3.790375 6.295223 2.456835 7.330274 8.682129 0.000000 2.425216 4.242913 6.196721 4.807481 7.337698 3.726458 8.350922 9.606313 1.525170 0.000000 7.798820 7.692958 4.922637 5.622670 3.632342 7.045957 2.526962 1.520933 9.231550 10.007018 0.000000 8.342911 8.551005 5.838737 6.289213 4.512082 7.761367 3.645758 2.554763 9.812943 10.424769 1.356075 0.000000 4.060859 2.700983 1.107930 2.167223 2.166017 2.728387 3.252342 4.584395 5.109642 6.415349 5.729343 6.671761 0.000000 4.059764 2.936946 1.105421 2.183257 2.162129 2.825146 2.678673 4.198765 5.154328 6.401149 4.999235 6.050560 1.769986 0.000000 2.680976 3.129297 2.196598 1.108482 2.753440 2.138099 3.996727 5.072791 4.077825 4.920891 5.832862 6.329902 2.563589 3.105682 0.000000 2.570834 3.224015 2.201853 1.105485 2.828844 2.149655 3.636012 4.837958 4.015064 4.800505 5.239915 5.805915 3.096913 2.537232 1.764206 0.000000 5.171845 4.858953 2.231646 2.860820 1.102696 4.257594 2.121411 2.773620 6.564213 7.509243 3.911120 4.538059 2.606658 3.128522 2.628102 3.235493 0.000000 6.094996 5.360737 2.774684 3.912924 2.122628 5.043867 1.101907 2.236365 7.359060 8.429449 2.849752 4.108122 3.518471 2.439642 4.530048 3.822722 3.097168 0.000000 8.091919 7.418920 4.560417 5.717116 3.235723 7.052797 2.153131 1.112382 9.456127 10.472716 2.149199 3.219130 5.005216 4.678676 5.914591 5.739062 3.500392 2.593198 0.000000 7.330360 7.062230 4.195376 4.996280 2.681697 6.466410 2.167365 1.105835 8.774961 9.638252 2.165332 2.681604 4.701615 4.679141 4.900027 4.996071 2.436840 3.132220 1.781971 0.000000 2.121849 2.686570 5.179088 4.100522 6.505849 2.703843 7.640651 8.996861 1.105199 2.201336 9.701033 10.321524 5.046589 5.426216 4.252033 4.579430 6.691268 7.734964 9.709907 9.022535 0.000000 2.121086 2.703467 5.137522 4.119005 6.515057 2.716462 7.425224 8.847177 1.105119 2.201028 9.356525 10.036887 5.267768 5.048738 4.654485 4.277899 6.951334 7.290043 9.562389 9.071820 1.788646 0.000000 3.398716 4.886949 7.118939 5.797516 8.331370 4.589392 9.347522 10.640707 2.166036 1.105358 11.060875 11.508111 7.255646 7.264473 5.938965 5.841423 8.525453 9.379504 11.478907 10.692003 2.551642 2.551210 0.000000 2.678135 4.669918 6.316789 4.902918 7.370906 4.008482 8.258630 9.473601 2.178482 1.103410 9.710223 10.073736 6.712134 6.430885 5.113252 4.645924 7.608494 8.276207 10.381227 9.567036 3.114972 2.549756 1.791055 0.000000 2.678865 4.660315 6.350951 4.887670 7.363094 4.000138 8.453257 9.613944 2.178416 1.103415 10.043080 10.357815 6.540200 6.731691 4.749968 4.925354 7.371888 8.671147 10.517676 9.520652 2.549898 3.114687 1.791055 1.789367 0.000000 7.985714 7.791769 5.156230 5.903158 4.072614 7.218404 2.828697 2.231777 9.356774 10.158765 1.101536 2.122900 6.011721 4.993050 6.297532 5.443251 4.591458 2.709938 2.597484 3.127204 9.889406 9.355848 11.179429 9.797069 10.308347 0.000000 8.928699 9.274138 6.668052 7.017300 5.436162 8.445766 4.532529 3.551625 10.376334 10.896053 2.144487 1.095914 7.569139 6.786567 7.110414 6.403706 5.531584 4.827193 4.141578 3.774501 10.969067 10.562059 11.972522 10.445999 10.857852 2.467267 0.000000 8.418168 8.716874 6.001997 6.367027 4.603424 7.878140 3.981379 2.823657 9.911350 10.477979 2.145316 1.097200 6.751778 6.399982 6.216250 5.971065 4.362263 4.672682 3.522387 2.493008 10.354041 10.248812 11.576263 10.191426 10.297630 3.112082 1.867536 0.000000 C10H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,9,8,7,5,3,4,6,2,1/CRV:1.3,3.3,6.3,7.3,10.3,11.1/rA:28OO1CCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s1;s9;s8;s11;s3;s3;s4;s4;s5;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1302679 0.2397813 0.2210430 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= 5460 NPrTT= 27328 LenC2= 4748 LenP2D= 15520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.059132129008 -540.048617631435 0.010514497573 -540.230955499127 -0.182337867692 -539.719301208373 0.511654290754 -540.318315118464 -0.599013910091 -540.356971745035 -0.038656626572 -540.358829704214 -0.001857959179 -540.358947095879 -0.000117391665 -540.358953160303 -0.000006064424 -540.359089536145 -0.000136375842 -540.359089494147 0.000000041998 -540.359089716660 -0.000000222513 -540.359089763171 -0.000000046510 -540.359089773778 -0.000000010607 -540.359089776046 -0.000000002268 -540.359089776091 -0.000000000045 -540.359089776088 0.000000000002 -540.359089776 17 5.375799552611e+02 -2.526421720766e+03 8.149113288966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409969. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.54D+02 6.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 8.12D+01 3.16D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.87D-01 4.29D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 1.01D-04 1.16D-03. 37 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 4.23D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.72D-13 5.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 376 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.386 -8.578 109.071 2.832 5.607 90.084 200.302 -21.138 197.959 11.284 22.534 158.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.700S 2017-09-10T12:17:08.000+02:00 -18.80099 -18.75786 -10.02488 -9.95521 -9.91316 -9.90651 -9.90299 -9.90103 -9.89968 -9.89946 -9.89580 -9.89018 -1.00258 -0.92559 -0.74093 -0.72191 -0.70169 -0.67370 -0.62691 -0.58457 -0.55312 -0.50127 -0.49693 -0.49449 -0.44378 -0.43941 -0.42141 -0.40691 -0.39998 -0.39365 -0.38330 -0.36089 -0.35570 -0.35382 -0.34311 -0.33339 -0.32969 -0.31666 -0.30193 -0.30154 -0.29805 -0.29438 -0.25339 -0.22625 -0.22328 -0.21156 -0.04246 -0.02839 -0.00642 0.05714 0.08456 0.09385 0.10641 0.10803 0.11294 0.12090 0.12458 0.13873 0.14963 0.15688 0.15805 0.16010 0.16441 0.17130 0.17484 0.17749 0.18765 0.19069 0.20219 0.21045 0.21637 0.22637 0.24361 0.25415 0.26080 0.26992 0.27052 0.27389 0.27985 0.29068 0.29827 0.30268 0.31536 0.33087 0.33536 0.34761 0.35359 0.35881 0.37957 0.39013 0.40350 0.40790 0.41859 0.43204 0.44612 0.44898 0.45777 0.48056 0.49252 0.51712 0.52835 0.53774 0.56643 0.57476 0.59556 0.62103 0.64928 0.67827 0.73041 0.77272 0.79144 0.82664 0.83492 0.83694 0.86434 0.89213 0.90675 0.93434 0.94807 0.97396 0.98596 1.01815 1.03108 1.05933 1.06402 1.07103 1.07454 1.09212 1.09940 1.15689 1.19282 1.19464 1.25686 1.27206 1.29983 1.34305 1.38238 1.42723 1.64730 1.72758 22.35778 22.41151 22.45585 22.49116 22.58373 22.61612 22.63240 22.66582 22.68130 22.73483 41.50865 41.54215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266547 -0.243923 -0.453086 -0.503825 -0.166974 0.250779 -0.179124 -0.526924 -0.227038 -0.672551 -0.016569 -0.580519 0.227570 0.221542 0.242904 0.260666 0.220283 0.224702 0.213238 0.208228 0.227303 0.227597 0.211091 0.230087 0.229497 0.210440 0.215134 0.216019 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 C C C C C C C C C C -0.266547 -0.243923 -0.003974 -0.000255 0.053309 0.250779 0.045578 -0.105458 0.227863 -0.001876 0.193871 -0.149367 0.00000 1.87639334e-01 5.89521887e-01 1.37804391e-01 1.53385782e+02 -8.57827222e+00 1.09071167e+02 2.83218594e+00 5.60680856e+00 9.00841353e+01 -1.1777 -0.0006 0.0005 0.0006 4.5259 6.4879 13.2046 29.0723 43.2435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2669 28.8731 43.1946 56.7242 67.5742 73.0566 128.9144 143.5712 149.1412 196.8706 227.6298 251.2870 290.4994 354.4765 359.3914 413.5977 439.5722 502.2176 551.2143 626.0040 677.1482 767.5805 796.2299 799.1170 812.2257 902.5035 911.6109 920.6150 941.7730 966.0891 981.4183 1001.0108 1019.5885 1047.0181 1049.8235 1092.7326 1112.4277 1118.9839 1127.4982 1136.2067 1175.7197 1202.8511 1248.0280 1249.5062 1263.0367 1276.7416 1286.2840 1299.9293 1322.7916 1350.7695 1363.0907 1399.9121 1426.3544 1440.0570 1451.4139 1463.3396 1464.6259 1474.2304 1487.3271 1638.8836 1657.3048 1688.6361 2940.6803 2986.7245 2993.6311 2995.5032 3008.9047 3036.2296 3039.7838 3058.5102 3067.0090 3069.6771 3076.1391 3082.2149 3092.1442 3094.6117 3107.1714 3194.8000 3.8533 4.1358 3.3273 2.5525 2.1677 2.9756 2.4921 1.9381 2.5683 2.6169 3.4735 1.2858 4.7332 3.0693 2.5289 2.1885 3.3658 2.7451 2.6034 1.4631 4.8396 1.4056 1.6583 1.1861 3.4608 1.7238 3.4207 2.0550 1.3845 1.3124 1.5518 1.1504 2.3587 1.8849 3.5943 2.7139 2.3139 1.5312 2.9599 1.4655 1.7664 1.3126 1.3102 1.1356 1.1988 1.2812 1.2494 1.2354 1.3678 1.4109 1.5977 1.2667 1.1833 1.0825 1.0955 1.0403 1.0914 1.0586 1.0698 9.7155 4.7260 6.5691 1.0655 1.0620 1.0632 1.0360 1.0581 1.0928 1.0948 1.0949 1.1066 1.0972 1.0806 1.0783 1.0985 1.0834 1.1025 1.1146 0.0003 0.0020 0.0037 0.0048 0.0058 0.0094 0.0244 0.0235 0.0337 0.0598 0.1060 0.0478 0.2353 0.2272 0.1924 0.2206 0.3832 0.4079 0.4660 0.3378 1.3074 0.4879 0.6194 0.4463 1.3452 0.8273 1.6749 1.0261 0.7235 0.7217 0.8806 0.6792 1.4447 1.2174 2.3340 1.9093 1.6871 1.1296 2.2169 1.1146 1.4386 1.1189 1.2023 1.0446 1.1267 1.2305 1.2180 1.2300 1.4101 1.5168 1.7490 1.4625 1.4184 1.3227 1.3597 1.3125 1.3794 1.3555 1.3944 15.3749 7.6480 11.0363 5.4289 5.5818 5.6138 5.4769 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