Gaussian 09 GINC-KIMIK2022 CBGUSER 000011702 EM64L-G09RevD.01 17-Apr-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 100.07430000000001 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7807.inp" -scrdir="/scratch/" chk=000011702.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 000011702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 24 3 4 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4359 0.9718 1.5458 1.5482 1.5496 1.5259 1.0975 1.0964 1.5219 1.0959 1.0985 1.5256 1.0957 1.0982 1.0953 1.0932 1.0933 1.0937 1.0949 1.0941 1.0932 1.0955 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 24 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.6505 107.0887 106.6337 108.0209 113.3296 111.1235 110.3532 114.676 109.3009 110.6314 108.6656 109.1691 103.8224 115.6068 110.4367 108.2687 109.3135 106.5286 106.1986 114.9315 110.7474 108.3464 109.5048 106.5412 106.3283 109.5799 111.7897 111.7905 107.3678 107.3301 108.7874 111.4162 109.9425 111.5649 107.5062 108.502 107.7526 111.8464 109.5178 111.9602 107.13 108.8476 107.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 24 24 24 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 5 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -46.4109 -168.0286 73.3569 -177.3064 -55.0247 58.7 -60.0017 62.28 176.0048 64.9356 -172.7827 -59.0579 57.5708 -177.6804 -61.7986 -59.9996 64.7493 -179.3689 174.6488 -60.6024 55.2795 -57.1942 178.0679 61.8136 59.9966 -64.7413 179.0044 -173.4097 61.8525 -54.4019 179.5199 -61.5728 60.659 56.8945 175.8018 -61.9664 -55.7129 63.1944 -174.5738 65.0858 -175.8334 -56.3501 -60.2421 58.8387 178.322 -174.5944 -55.5136 63.9697 -65.2279 176.166 57.2471 60.1589 -58.4473 -177.3662 174.7621 56.1559 -62.763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3194 LenP2D= 11585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.37D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00264 0.00337 0.00428 0.00445 0.00464 0.00608 0.03273 0.03299 0.03450 0.03902 0.04745 0.04810 0.04829 0.05386 0.05482 0.05531 0.05590 0.05630 0.05744 0.06875 0.07240 0.08724 0.08926 0.09114 0.12494 0.12639 0.12680 0.15367 0.15759 0.15999 0.16000 0.16000 0.16009 0.16020 0.16029 0.16065 0.16465 0.16741 0.17542 0.21447 0.22200 0.23167 0.27020 0.28014 0.29741 0.30032 0.30208 0.30625 0.33432 0.33861 0.33901 0.33989 0.34160 0.34174 0.34224 0.34251 0.34314 0.34375 0.34386 0.34410 0.34479 0.34573 0.35193 0.38612 0.54298 RFO step: Lambda=-2.44738283D-07. 1 2 3 0.00191589 0.00000726 0.00000000 0.00000707 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.82363 1.87330 2.93512 2.92883 2.94307 2.91926 2.08994 2.09775 2.91442 2.09352 2.09248 2.91838 2.09376 2.09280 2.08870 2.08871 2.08834 2.08944 2.08932 2.08519 2.08899 2.08827 2.09243 1.89142 1.88443 1.81061 1.90388 1.97903 1.97176 1.90591 2.01356 1.87992 1.89628 1.91611 1.90190 1.84895 2.00984 1.89861 1.86088 1.92406 1.90292 1.86093 2.01836 1.90046 1.86848 1.90812 1.90166 1.86017 1.92985 1.95058 1.94397 1.87676 1.87723 1.88238 1.95723 1.92794 1.92236 1.87454 1.89059 1.88914 1.95966 1.92553 1.94785 1.87370 1.88892 1.86409 -0.94613 -3.05089 1.20273 -3.08469 -0.93787 1.05756 -1.08886 1.05795 3.05339 1.09155 -3.04482 -1.04939 1.12397 -2.98991 -0.98912 -0.91561 1.25370 -3.02870 -3.13107 -0.96177 1.03902 -1.08430 3.04301 1.03829 1.01154 -1.14434 3.13412 -3.05207 1.07524 -0.92948 3.11795 -1.07519 1.03167 0.99046 3.08050 -1.09582 -1.02729 1.06275 -3.11358 1.18474 -3.00811 -0.92212 -0.97115 1.11919 -3.07801 -3.00839 -0.91806 1.16794 -1.10953 3.08441 1.01493 1.04232 -1.04692 -3.11641 3.06894 0.97970 -1.08978 -0.00017 0.00014 0.00005 0.00009 0.00004 -0.00006 -0.00003 0.00005 0.00000 0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00006 -0.00004 -0.00004 0.00000 0.00003 0.00005 0.00001 -0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00007 -0.00004 -0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00045 -0.00002 0.00004 -0.00025 0.00003 0.00001 0.00010 0.00007 0.00006 0.00009 0.00004 0.00012 0.00009 0.00009 0.00009 0.00007 0.00008 0.00004 0.00011 0.00005 0.00004 0.00011 0.00012 -0.00002 0.00003 0.00010 0.00019 -0.00023 -0.00006 0.00001 0.00008 0.00007 -0.00010 -0.00005 0.00007 -0.00009 -0.00010 -0.00010 0.00034 -0.00012 0.00002 -0.00002 0.00019 0.00019 -0.00003 -0.00021 -0.00013 -0.00003 -0.00018 -0.00002 0.00008 0.00004 -0.00002 0.00010 -0.00018 0.00001 0.00012 0.00002 -0.00007 0.00010 -0.00006 -0.00015 0.00031 0.00005 -0.00009 -0.00007 -0.00465 -0.00444 -0.00459 0.00101 0.00106 0.00094 0.00102 0.00107 0.00095 0.00079 0.00084 0.00072 -0.00046 -0.00076 -0.00066 -0.00044 -0.00074 -0.00064 -0.00019 -0.00049 -0.00039 -0.00066 -0.00067 -0.00072 -0.00053 -0.00055 -0.00059 -0.00088 -0.00089 -0.00094 -0.00004 -0.00013 0.00004 -0.00016 -0.00025 -0.00008 -0.00007 -0.00015 0.00002 -0.00041 -0.00049 -0.00029 -0.00010 -0.00019 0.00001 -0.00002 -0.00011 0.00010 -0.00009 -0.00001 -0.00002 0.00014 0.00022 0.00021 -0.00009 0.00000 -0.00002 -0.00003 0.00021 0.00018 0.00038 0.00003 -0.00003 -0.00014 0.00004 0.00009 0.00007 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00008 0.00001 0.00002 -0.00005 0.00011 -0.00007 -0.00022 -0.00007 0.00003 0.00047 -0.00005 -0.00017 0.00011 -0.00029 -0.00022 0.00026 -0.00003 0.00017 0.00026 -0.00001 -0.00030 0.00015 -0.00020 0.00007 -0.00008 -0.00034 0.00002 -0.00008 0.00036 0.00015 0.00005 0.00003 -0.00002 0.00006 0.00007 -0.00020 0.00003 -0.00002 -0.00013 0.00002 -0.00002 0.00014 -0.00008 0.00007 0.00009 0.00020 -0.00016 -0.00011 -0.00470 -0.00510 -0.00487 0.00002 0.00021 0.00015 0.00005 0.00024 0.00018 0.00016 0.00036 0.00029 -0.00216 -0.00177 -0.00185 -0.00208 -0.00169 -0.00177 -0.00224 -0.00185 -0.00193 -0.00087 -0.00044 -0.00045 -0.00117 -0.00073 -0.00074 -0.00071 -0.00027 -0.00029 0.00089 0.00102 0.00078 0.00099 0.00112 0.00088 0.00067 0.00079 0.00055 0.00018 0.00020 0.00028 -0.00013 -0.00011 -0.00003 -0.00018 -0.00016 -0.00008 0.00001 -0.00023 -0.00019 -0.00057 -0.00081 -0.00077 -0.00023 -0.00047 -0.00043 -0.00048 0.00019 0.00022 0.00013 0.00006 -0.00002 -0.00004 0.00011 0.00015 0.00016 0.00001 0.00011 0.00005 0.00010 0.00007 0.00009 0.00010 0.00007 0.00003 0.00006 0.00006 0.00006 0.00023 -0.00009 -0.00019 0.00002 0.00022 0.00024 -0.00011 -0.00016 0.00020 -0.00022 -0.00032 0.00022 0.00004 0.00007 0.00016 -0.00011 0.00004 0.00003 -0.00019 0.00005 0.00011 -0.00015 -0.00001 -0.00029 0.00023 0.00012 -0.00014 0.00001 0.00007 0.00010 0.00006 -0.00010 -0.00015 -0.00002 -0.00001 0.00004 -0.00009 0.00024 -0.00014 -0.00009 0.00040 0.00025 -0.00025 -0.00018 -0.00934 -0.00954 -0.00946 0.00103 0.00127 0.00109 0.00107 0.00131 0.00112 0.00095 0.00120 0.00101 -0.00261 -0.00253 -0.00251 -0.00251 -0.00244 -0.00241 -0.00242 -0.00235 -0.00232 -0.00153 -0.00111 -0.00117 -0.00170 -0.00127 -0.00134 -0.00159 -0.00116 -0.00123 0.00085 0.00089 0.00082 0.00083 0.00087 0.00081 0.00060 0.00064 0.00057 -0.00023 -0.00029 -0.00001 -0.00024 -0.00030 -0.00002 -0.00020 -0.00027 0.00001 -0.00008 -0.00024 -0.00021 -0.00043 -0.00059 -0.00056 -0.00031 -0.00047 -0.00045 2.82315 1.87349 2.93535 2.92897 2.94313 2.91924 2.08990 2.09786 2.91458 2.09369 2.09249 2.91849 2.09381 2.09290 2.08877 2.08880 2.08844 2.08951 2.08935 2.08525 2.08905 2.08833 2.09266 1.89133 1.88423 1.81063 1.90409 1.97927 1.97165 1.90575 2.01376 1.87970 1.89596 1.91633 1.90194 1.84902 2.01000 1.89850 1.86092 1.92409 1.90274 1.86098 2.01847 1.90030 1.86847 1.90783 1.90189 1.86030 1.92971 1.95059 1.94403 1.87686 1.87728 1.88228 1.95708 1.92792 1.92235 1.87458 1.89050 1.88938 1.95952 1.92544 1.94825 1.87395 1.88867 1.86391 -0.95547 -3.06043 1.19326 -3.08366 -0.93660 1.05865 -1.08780 1.05926 3.05451 1.09250 -3.04362 -1.04837 1.12136 -2.99244 -0.99163 -0.91813 1.25126 -3.03111 -3.13349 -0.96411 1.03670 -1.08583 3.04190 1.03711 1.00984 -1.14561 3.13279 -3.05365 1.07408 -0.93071 3.11880 -1.07430 1.03249 0.99129 3.08138 -1.09502 -1.02669 1.06339 -3.11300 1.18451 -3.00840 -0.92213 -0.97139 1.11889 -3.07802 -3.00860 -0.91832 1.16795 -1.10961 3.08417 1.01472 1.04188 -1.04752 -3.11697 3.06863 0.97923 -1.09023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000032 0.007536 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.812003e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 24 3 4 5 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4942 0.9913 1.5532 1.5499 1.5574 1.5448 1.1059 1.1101 1.5422 1.1078 1.1073 1.5443 1.108 1.1075 1.1053 1.1053 1.1051 1.1057 1.1056 1.1034 1.1054 1.1051 1.1073 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 2 1 1 1 3 3 4 2 2 2 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 24 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 5 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -54.2091 -174.8029 68.9113 -176.7396 -53.7362 60.5939 -62.3872 60.6161 174.9462 62.5411 -174.4555 -60.1254 64.3988 -171.3092 -56.6724 -52.4606 71.8314 -173.5318 -179.3971 -55.1051 59.5317 -62.1259 174.3515 59.4894 57.9568 -65.5658 179.5721 -174.8706 61.6069 -53.2553 178.6455 -61.604 59.1103 56.7493 176.4998 -62.786 -58.8596 60.8909 -178.3949 67.8804 -172.3521 -52.8335 -55.6429 64.1246 -176.3568 -172.3682 -52.6007 66.9178 -63.5716 176.7238 58.1511 59.7203 -59.9843 -178.557 175.8375 56.1329 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435877 0.000000 2.399065 1.545754 0.000000 2.394046 1.548226 2.584927 0.000000 2.416527 1.549576 2.552832 2.543035 0.000000 3.793763 2.585940 1.525885 3.128845 3.134975 0.000000 2.932545 2.598022 3.145134 1.521862 3.936881 3.764170 0.000000 2.946974 2.592647 3.091776 3.933204 1.525631 3.788822 5.176117 0.000000 2.599579 2.171498 1.097524 2.843023 3.495560 2.145888 2.828626 4.049017 0.000000 2.648523 2.187642 1.096404 3.530210 2.796364 2.151535 4.124272 2.745440 1.726743 0.000000 3.354881 2.186978 2.879696 1.095897 2.792968 2.850043 2.149480 4.256662 3.272498 3.884166 0.000000 2.632707 2.161032 3.512490 1.098527 2.717509 4.123276 2.115198 4.124152 3.821606 4.331693 1.754832 0.000000 3.374059 2.191927 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2.852099 3.476868 2.176460 4.248245 4.431788 1.094055 5.307925 3.018139 4.277351 3.071867 2.491153 4.809305 4.350556 5.119460 5.173259 4.161674 1.775576 1.768153 0.000000 3.401643 2.914575 2.828825 4.347435 2.182637 3.352894 5.475214 1.093203 3.799501 2.219669 4.567719 4.772437 2.517005 3.050549 3.865125 2.909999 4.274329 5.555379 6.413398 5.664598 0.000000 3.915969 3.523059 4.096578 4.691930 2.155069 4.574703 6.047946 1.095459 5.098607 3.769551 4.889660 4.731515 2.472404 2.412983 5.305269 3.953484 5.274853 6.404836 6.834705 6.227643 1.760847 0.000000 2.642518 2.856153 3.448822 4.243579 2.184287 4.470342 5.315546 1.093521 4.212685 2.985881 4.801250 4.334651 3.078903 2.491904 5.142456 4.253423 5.214644 5.676544 6.229176 5.219866 1.778556 1.763300 0.000000 0.971756 1.974459 2.449214 3.242826 2.682747 3.924981 3.759701 2.688201 2.680436 2.274769 4.106832 3.561324 3.668110 3.095115 4.531792 4.263014 4.496336 4.039013 4.778506 3.411911 2.974174 3.708887 2.181954 0.000000 2.3947738 1.5631804 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74279 -9.94405 -9.88572 -9.88124 -9.87988 -9.87984 -9.87946 -9.86538 -0.93380 -0.72861 -0.68146 -0.67581 -0.60617 -0.56413 -0.53464 -0.49758 -0.44435 -0.42334 -0.40050 -0.37596 -0.36455 -0.35996 -0.35314 -0.34169 -0.32691 -0.31254 -0.29900 -0.29644 -0.28882 -0.28109 -0.27499 -0.25219 -0.20579 0.05216 0.08118 0.10074 0.10885 0.11110 0.12710 0.14189 0.14809 0.15155 0.15762 0.16232 0.17001 0.17530 0.17632 0.18032 0.19251 0.20241 0.21436 0.22929 0.23758 0.24069 0.24685 0.25158 0.26428 0.27857 0.28239 0.31104 0.32352 0.33752 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85950 0.93777 0.92640 1.21084 1.18302 1.07512 0.41566 0.43835 0.28972 1.17449 0.81399 0.74722 0.45346 0.90465 0.79582 0.80535 0.00883 -0.05168 -0.08194 1.17425 0.81418 0.72314 0.65334 0.92858 0.86451 0.88812 0.18975 0.09008 0.19666 1.17425 0.81417 0.72632 0.61952 0.85812 0.93012 0.89166 0.05117 0.19724 0.16225 1.17427 0.81417 0.72586 0.61338 0.85742 0.93005 0.88985 0.05360 0.22107 0.15348 1.17420 0.81436 0.72507 0.68087 0.92825 0.89173 0.90772 0.24600 0.16500 0.19250 1.17420 0.81433 0.72423 0.68015 0.88039 0.92947 0.91875 0.15627 0.24757 0.20416 1.17420 0.81433 0.72334 0.68242 0.89033 0.92508 0.91245 0.17379 0.22938 0.22120 0.51696 0.24455 0.52035 0.27715 0.51859 0.27780 0.51636 0.27037 0.51885 0.27798 0.51640 0.26549 0.51486 0.26812 0.51687 0.25788 0.51628 0.25333 0.51779 0.27191 0.51555 0.27411 0.51180 0.23453 0.51748 0.25868 0.51422 0.25728 0.51605 0.27049 0.49931 0.17142 1.0759 1.4086 -0.1156 1.7762 -51.8606 -55.2737 -50.5379 -1.2937 2.0833 1.3495 0.6968 -2.7163 2.0195 -1.2937 2.0833 1.3495 -0.3732 -3.2836 7.8781 0.8342 -4.5529 -0.8759 3.3539 -4.1922 -0.5726 -2.6007 -856.3780 -498.2584 -225.8150 2.0356 -3.8445 -0.0474 8.6795 4.6437 -10.4484 -218.2823 -173.7822 -116.0962 -0.5608 2.4464 -4.0851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494199 0.000000 2.465168 1.553201 0.000000 2.394756 1.549871 2.593423 0.000000 2.485931 1.557405 2.593498 2.532836 0.000000 3.884729 2.618178 1.544808 3.184666 3.182373 0.000000 2.976535 2.610118 3.085417 1.542246 3.950130 3.710780 0.000000 3.075936 2.625314 3.144960 3.952533 1.544338 3.807525 5.225758 0.000000 2.623760 2.163498 1.105950 2.817358 3.522881 2.183159 2.716212 4.116797 0.000000 2.696531 2.178854 1.110083 3.532475 2.826717 2.175705 4.082414 2.785282 1.769069 0.000000 3.366117 2.176023 2.926815 1.107844 2.710838 2.952253 2.188157 4.201295 3.320872 3.917772 0.000000 2.544652 2.147077 3.511430 1.107292 2.713846 4.201762 2.172150 4.138215 3.766997 4.309162 1.776316 0.000000 3.438214 2.184104 2.875015 2.768836 1.107972 2.883847 4.215257 2.178346 3.875245 3.250128 2.481581 3.088453 0.000000 2.686524 2.159572 3.519415 2.670293 1.107464 4.172795 4.139734 2.173171 4.309400 3.812822 2.924880 2.379703 1.776050 0.000000 4.656472 3.563304 2.192729 4.171266 4.182438 1.105293 4.440112 4.570424 2.509518 2.512386 3.978549 5.224220 3.912790 5.214178 0.000000 4.277777 2.918494 2.207736 3.604240 2.898847 1.105297 4.467294 3.360856 3.113393 2.543345 3.205793 4.473188 2.340126 3.917718 1.783064 0.000000 4.226376 2.893823 2.202827 2.877798 3.569711 1.105103 3.239523 4.526567 2.560151 3.106477 2.399879 3.927503 3.134244 4.387954 1.783213 1.786574 0.000000 3.538041 2.964405 2.863176 2.210527 4.354845 3.212891 1.105684 5.528786 2.309597 3.897131 2.532553 3.106794 4.474869 4.778497 3.737533 4.133325 2.661998 0.000000 3.897189 3.552063 4.139423 2.189328 4.719951 4.580285 1.105622 6.104380 3.792839 5.163378 2.561087 2.468768 4.882782 4.734351 5.314522 5.280506 3.920160 1.782190 0.000000 2.603912 2.819046 3.310793 2.183608 4.259427 4.290616 1.103435 5.349940 2.752236 4.120781 3.101316 2.555767 4.767173 4.395684 4.936369 5.086071 4.039892 1.790865 1.789878 0.000000 3.545195 2.948784 2.884983 4.371254 2.213932 3.350306 5.502308 1.105447 3.884959 2.279507 4.534311 4.795102 2.547657 3.110933 3.905554 2.854444 4.254040 5.589805 6.459852 5.659112 0.000000 4.043592 3.566719 4.165346 4.718030 2.188994 4.611461 6.106056 1.105067 5.177640 3.830436 4.824177 4.762534 2.519811 2.489152 5.380087 3.962242 5.275350 6.456617 6.900191 6.295362 1.781005 0.000000 2.772322 2.898555 3.496548 4.282593 2.206853 4.492438 5.409229 1.107268 4.279431 2.996359 4.774882 4.347574 3.111500 2.550183 5.192595 4.242339 5.231104 5.801153 6.315888 5.306949 1.792699 1.776153 0.000000 0.991308 2.036900 2.582058 3.271439 2.723585 4.066750 3.847802 2.778376 2.810929 2.382722 4.146715 3.481802 3.732460 3.078792 4.704427 4.385877 4.633599 4.251200 4.826607 3.425317 3.117913 3.785848 2.237510 0.000000 2.3324519 1.5388485 1.2029623 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3193 LenP2D= 11544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.59D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.790312394760 -350.873254780655 -0.082942385896 -351.074911856842 -0.201657076186 -351.078000102827 -0.003088245985 -351.080600340792 -0.002600237965 -351.080631594415 -0.000031253623 -351.080635487853 -0.000003893437 -351.080811981609 -0.000176493756 -351.080812356774 -0.000000375165 -351.080812348487 0.000000008287 -351.080812379426 -0.000000030939 -351.080812379952 -0.000000000526 -351.080812380061 -0.000000000109 -351.080812380060 0.000000000001 -351.080812380 14 3.496247832645e+02 -1.670465668626e+03 5.430156541771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21072432. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23291897e-01 5.54175446e-01 -4.54865133e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016477798 -0.026772193 0.008162937 0.004182833 0.016646393 -0.012218289 -0.008601764 0.003456288 -0.003459821 0.003767398 -0.006320607 0.001555093 -0.001623286 -0.003929427 -0.003943154 0.001625498 0.004799152 0.003452921 -0.003682085 0.002548951 0.003431635 0.003353316 0.004388774 -0.002005902 -0.007046199 -0.002819040 0.002453457 0.009417131 -0.002149930 0.002308294 0.003289934 0.005333539 -0.004492374 0.005399577 -0.005367826 -0.003089715 -0.000966154 0.005568835 -0.005034524 -0.004956304 -0.005283154 -0.003387941 0.000071485 0.006937082 0.002405913 0.005047432 0.000538777 -0.005693827 -0.005305238 -0.000181900 -0.004675026 -0.002913538 0.006563822 0.004249882 -0.005849317 -0.000942395 -0.004173395 0.001541300 -0.003337434 0.004688602 0.002788742 0.006558447 0.004430550 0.005589434 -0.001661720 -0.002666344 0.000541971 -0.005777832 0.005625558 0.010805629 0.001203398 0.012075468 0.026772193 0.006413928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -351.086729487545 -351.086748098817 -0.000018611272 -351.086748200453 -0.000000101636 -351.086748268744 -0.000000068291 -351.086748286624 -0.000000017879 -351.086748288339 -0.000000001715 -351.086748288355 -0.000000000016 -351.086748288360 -0.000000000005 -351.086748288 8 3.491602770183e+02 -1.660766055070e+03 5.384826943606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21071762. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744665 -9.947204 -9.890372 -9.888905 -9.886825 -9.885128 -9.883591 -9.870385 -0.911744 -0.726527 -0.676373 -0.669741 -0.604195 -0.563441 -0.534300 -0.485893 -0.438168 -0.418246 -0.396962 -0.368287 -0.362694 -0.356844 -0.350376 -0.340168 -0.326361 -0.311976 -0.299931 -0.297455 -0.287015 -0.278737 -0.274813 -0.255199 -0.206967 0.045529 0.077544 0.094973 0.103204 0.106647 0.123332 0.132610 0.144658 0.146203 0.153618 0.155924 0.163998 0.171453 0.173020 0.176085 0.190121 0.192417 0.205564 0.222916 0.228888 0.234568 0.244093 0.249543 0.268185 0.273567 0.278447 0.307865 0.316748 0.335929 0.345357 0.354723 0.380357 0.395157 0.411915 0.419068 0.431237 0.450804 0.481953 0.505050 0.522805 0.531852 0.581522 0.587496 0.625068 0.697301 0.758325 0.828578 0.878452 0.896802 0.927305 0.944332 0.963610 0.993172 1.000980 1.027029 1.053117 1.062329 1.082405 1.109455 1.110416 1.143571 1.152664 1.162676 1.182915 1.211354 1.223846 1.237516 1.358761 1.379567 1.417099 1.734922 22.463981 22.571403 22.607860 22.636609 22.664249 22.671917 22.684318 41.552866 29.118185 15.962053 15.957319 15.957390 15.957391 15.957616 15.957217 15.957329 2.481152 1.483350 1.351467 1.375671 1.447221 1.298108 1.397357 1.545992 1.152712 0.924245 0.974094 1.236523 1.035270 1.071830 1.113538 1.305799 1.084015 1.126483 1.223080 1.137270 1.193117 1.489815 1.325856 1.757032 2.224643 1.404074 1.078016 1.116645 1.468334 1.097514 1.146666 1.192143 1.010128 1.154990 1.166924 1.001853 1.161090 0.923895 1.025679 1.066272 0.946475 1.044614 1.341058 1.510258 1.527738 1.293422 1.148355 1.322769 1.250610 1.403611 1.381755 1.551999 1.305906 1.520137 1.761540 1.793518 2.156017 1.550723 2.645241 2.010624 2.424283 2.244118 2.283590 2.399398 1.835483 1.810656 1.631966 2.004843 1.735855 2.377579 2.397097 2.718434 3.013520 3.009231 3.145213 2.866527 3.081005 2.940579 3.066793 2.671677 2.615423 2.616345 2.584695 2.644700 2.627139 2.638157 2.601594 2.592283 2.797107 2.735435 2.923208 2.626666 2.764162 2.785184 2.786850 5.059056 57.421161 57.404597 57.409611 57.399157 57.368114 57.386646 57.384229 105.846844 3.491602770183D+02 PT627.500S 2017-04-17T02:38:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C H H H H H H H H H H H H H H H H -0.468640 0.429816 -0.522622 -0.424840 -0.433150 -0.725711 -0.729504 -0.746513 0.238483 0.202500 0.203606 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0.03902 0.19820 -0.12951 0.22718 -0.00266 -0.12005 -0.44977 -0.05150 0.65576 -0.31711 0.25091 -0.64901 -0.09300 0.43547 0.50655 -0.09940 -0.30714 -1.11318 0.84521 -0.70788 0.43184 0.32766 -0.87472 0.45200 0.23338 -0.47925 -0.07306 0.36455 -0.46032 -0.18550 0.53236 0.03721 0.21140 -0.16656 0.48652 0.00804 0.21322 0.38764 0.15769 0.31387 -0.03261 -0.02599 0.03374 0.00546 0.02495 -0.00260 -0.06073 -0.01677 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85942 0.94365 0.93828 1.17733 1.16502 1.08579 0.40610 0.44886 0.32225 1.17457 0.81396 0.74667 0.47806 0.89965 0.78124 0.79163 0.01596 -0.02864 -0.06255 1.17429 0.81420 0.72177 0.66335 0.92574 0.85275 0.88221 0.18540 0.07734 0.18961 1.17429 0.81418 0.72550 0.62773 0.85231 0.92408 0.88423 0.04829 0.19430 0.15360 1.17430 0.81420 0.72412 0.62874 0.85070 0.92534 0.88215 0.05045 0.20616 0.15233 1.17424 0.81439 0.72364 0.69201 0.92076 0.88306 0.90159 0.24345 0.16528 0.19802 1.17424 0.81436 0.72271 0.69416 0.87328 0.91911 0.91494 0.16183 0.23501 0.21862 1.17424 0.81435 0.72197 0.69490 0.88191 0.91699 0.90564 0.17184 0.22810 0.22071 0.51319 0.24880 0.51478 0.29132 0.51394 0.29352 0.51213 0.27369 0.51353 0.29005 0.51211 0.27317 0.51058 0.27286 0.51212 0.26746 0.51170 0.26106 0.51306 0.27851 0.51114 0.28014 0.50790 0.24051 0.51220 0.26586 0.51028 0.26387 0.51108 0.28328 0.49129 0.18623 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.479081 0.389462 -0.486663 -0.398520 -0.408499 -0.716455 -0.728240 -0.730663 0.238012 0.193904 0.192545 0.214185 0.196418 0.214722 0.216566 0.220418 0.227243 0.208430 0.208717 0.251593 0.221939 0.225849 0.205641 0.322477 0.00000 4.86281571e-01 5.44312689e-01 -8.61413707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2360 1.3835 -0.2189 1.8681 -51.8046 -55.2937 -50.9249 -1.6296 2.0697 1.1650 0.8698 -2.6193 1.7495 -1.6296 2.0697 1.1650 0.8781 -1.8743 6.9102 1.7574 -4.4521 -0.3058 3.8554 -4.4853 -0.6473 -3.2594 -864.8092 -507.5934 -231.7187 5.7490 -1.0927 1.3584 7.7876 7.3125 -12.6010 -222.4317 -177.0317 -118.1260 -1.1194 4.8496 -3.8219 0 -351.0867483 4.918E-9 5.863E-5 0.6466815,-1.9473991,1.3007177,-1.2115797,1.5387359,0.8661433 C01 [X(C7H16O1)] 0.4862816 0.5443127 -0.0861414 @ -0.000169978 0.000138510 -0.000150647 0.000074176 -0.000120695 0.000152448 -0.000064347 0.000158849 0.000052488 -0.000067768 -0.000052740 -0.000022282 0.000098393 -0.000041345 -0.000055401 0.000008426 -0.000021732 0.000079128 -0.000079767 -0.000068920 -0.000045877 0.000003285 0.000034200 -0.000071501 0.000005895 -0.000039195 -0.000046830 0.000060173 -0.000025564 -0.000003089 0.000028779 0.000043774 -0.000045913 -0.000002891 -0.000005019 0.000037458 -0.000026395 0.000031004 0.000014657 -0.000015428 -0.000011007 0.000014304 0.000006252 -0.000011631 0.000017516 0.000001961 -0.000016963 -0.000038852 -0.000024763 -0.000006823 -0.000042000 0.000012593 0.000018092 0.000008010 0.000020542 0.000017464 -0.000015038 0.000027441 -0.000006212 0.000030231 -0.000027095 0.000019165 0.000019618 -0.000001919 -0.000017353 0.000001452 -0.000006022 -0.000027262 0.000052239 0.000138457 0.000011403 0.000057882 100.07430000000001 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000011702 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17154.inp" -scrdir="/scratch/" chk=000011702-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 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 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 (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| 0.000195 0.000060 0.021971 0.008317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.332063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.0363143477 112 256 112 33 33 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 24 24 24 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 0 100.07430000000001 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494199 0.000000 2.465169 1.553201 0.000000 2.394756 1.549871 2.593423 0.000000 2.485931 1.557406 2.593498 2.532837 0.000000 3.884729 2.618179 1.544808 3.184666 3.182373 0.000000 2.976536 2.610118 3.085417 1.542247 3.950131 3.710780 0.000000 3.075936 2.625315 3.144960 3.952533 1.544338 3.807525 5.225758 0.000000 2.623761 2.163498 1.105950 2.817358 3.522882 2.183159 2.716212 4.116797 0.000000 2.696531 2.178854 1.110084 3.532475 2.826717 2.175706 4.082414 2.785283 1.769069 0.000000 3.366117 2.176023 2.926815 1.107844 2.710838 2.952253 2.188157 4.201295 3.320871 3.917772 0.000000 2.544653 2.147077 3.511430 1.107292 2.713846 4.201762 2.172151 4.138215 3.766997 4.309162 1.776316 0.000000 3.438214 2.184104 2.875015 2.768836 1.107972 2.883847 4.215257 2.178345 3.875245 3.250128 2.481582 3.088452 0.000000 2.686524 2.159572 3.519415 2.670293 1.107463 4.172795 4.139734 2.173171 4.309400 3.812822 2.924880 2.379703 1.776050 0.000000 4.656472 3.563304 2.192729 4.171266 4.182438 1.105293 4.440112 4.570424 2.509517 2.512385 3.978548 5.224220 3.912790 5.214178 0.000000 4.277778 2.918494 2.207736 3.604241 2.898847 1.105296 4.467294 3.360856 3.113392 2.543346 3.205793 4.473188 2.340127 3.917719 1.783063 0.000000 4.226376 2.893823 2.202827 2.877797 3.569711 1.105103 3.239523 4.526567 2.560151 3.106478 2.399878 3.927503 3.134244 4.387953 1.783214 1.786574 0.000000 3.538041 2.964405 2.863176 2.210527 4.354846 3.212891 1.105684 5.528786 2.309597 3.897131 2.532553 3.106794 4.474869 4.778496 3.737533 4.133325 2.661998 0.000000 3.897190 3.552062 4.139423 2.189328 4.719951 4.580285 1.105622 6.104380 3.792838 5.163378 2.561087 2.468769 4.882782 4.734351 5.314522 5.280506 3.920159 1.782190 0.000000 2.603912 2.819046 3.310793 2.183608 4.259427 4.290616 1.103436 5.349940 2.752235 4.120780 3.101317 2.555767 4.767173 4.395684 4.936368 5.086071 4.039892 1.790864 1.789878 0.000000 3.545195 2.948784 2.884983 4.371254 2.213931 3.350306 5.502308 1.105447 3.884959 2.279507 4.534311 4.795101 2.547657 3.110933 3.905553 2.854444 4.254040 5.589804 6.459852 5.659111 0.000000 4.043593 3.566720 4.165347 4.718030 2.188994 4.611461 6.106057 1.105067 5.177641 3.830436 4.824177 4.762535 2.519810 2.489152 5.380087 3.962242 5.275350 6.456617 6.900191 6.295362 1.781006 0.000000 2.772322 2.898555 3.496548 4.282592 2.206852 4.492438 5.409229 1.107268 4.279431 2.996358 4.774882 4.347574 3.111500 2.550183 5.192594 4.242339 5.231103 5.801152 6.315887 5.306948 1.792699 1.776153 0.000000 0.991308 2.036900 2.582058 3.271439 2.723585 4.066751 3.847802 2.778376 2.810930 2.382722 4.146716 3.481803 3.732460 3.078792 4.704427 4.385878 4.633599 4.251200 4.826607 3.425316 3.117913 3.785849 2.237510 0.000000 C7H16O 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 0 100.07430000000001 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3324516 1.5388483 1.2029622 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= 3240 NPrTT= 15792 LenC2= 3193 LenP2D= 11544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.59D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.812213470268 -350.886010911553 -0.073797441285 -351.078320479543 -0.192309567990 -351.082588866239 -0.004268386696 -351.086482166280 -0.003893300041 -351.086519979965 -0.000037813685 -351.086524415591 -0.000004435626 -351.086752168385 -0.000227752794 -351.086752543388 -0.000000375003 -351.086752535396 0.000000007993 -351.086752578874 -0.000000043478 -351.086752580199 -0.000000001325 -351.086752580346 -0.000000000147 -351.086752580348 -0.000000000002 -351.086752580 14 3.491602286000e+02 -1.660765926349e+03 5.384826308210e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21072626. IVT= 58438 IEndB= 58438 NGot= 2818572288 MDV= 2798488895 LenX= 2798488895 LenY= 2798475910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21076378. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 6.54D+01 1.67D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 4.71D+00 3.48D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 6.61D-03 8.75D-03. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 5.59D-07 7.64D-05. 23 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 2.50D-11 7.66D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 1.25D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 314 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.361 0.170 78.181 1.263 -0.117 72.905 122.301 1.708 122.863 2.445 -3.717 120.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.200S 2017-04-17T02:38:50.000+02:00 -18.74468 -9.94721 -9.89037 -9.88890 -9.88683 -9.88513 -9.88359 -9.87038 -0.91175 -0.72653 -0.67637 -0.66974 -0.60419 -0.56344 -0.53430 -0.48589 -0.43817 -0.41825 -0.39696 -0.36829 -0.36269 -0.35684 -0.35038 -0.34017 -0.32636 -0.31197 -0.29993 -0.29745 -0.28701 -0.27874 -0.27481 -0.25520 -0.20697 0.04553 0.07754 0.09497 0.10321 0.10665 0.12333 0.13261 0.14466 0.14620 0.15361 0.15593 0.16400 0.17145 0.17302 0.17608 0.19012 0.19242 0.20556 0.22292 0.22889 0.23457 0.24409 0.24954 0.26819 0.27356 0.27845 0.30787 0.31674 0.33593 0.34535 0.35472 0.38036 0.39515 0.41191 0.41906 0.43124 0.45080 0.48195 0.50505 0.52280 0.53185 0.58152 0.58750 0.62506 0.69730 0.75832 0.82857 0.87845 0.89680 0.92730 0.94433 0.96361 0.99317 1.00098 1.02703 1.05312 1.06233 1.08240 1.10945 1.11042 1.14357 1.15266 1.16268 1.18291 1.21135 1.22384 1.23752 1.35876 1.37957 1.41710 1.73492 22.46398 22.57140 22.60786 22.63661 22.66425 22.67192 22.68432 41.55286 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.479070 0.389423 -0.486673 -0.398464 -0.408554 -0.716470 -0.728250 -0.730615 0.238032 0.193894 0.192543 0.214175 0.196435 0.214720 0.216572 0.220430 0.227246 0.208438 0.208718 0.251597 0.221925 0.225843 0.205626 0.322478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.156591 0.389423 -0.054747 0.008254 0.002602 -0.052223 -0.059497 -0.077220 0.00000 4.69962610e-01 5.59518526e-01 -7.90775302e-02 8.73606056e+01 1.69596290e-01 7.81806767e+01 1.26341746e+00 -1.16505433e-01 7.29045411e+01 -17.5917 -13.2374 -0.0007 0.0002 0.0002 5.7891 56.6734 103.7842 118.8446 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 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