Gaussian 09 GINC-KIMIK2025 CBGUSER 000146461 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-868.inp" -scrdir="/scratch/" chk=000146461.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 000146461 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 4 4 9 12 12 26 27 7 8 13 14 9 15 16 10 17 18 19 20 11 21 22 23 24 25 1.2344 1.2358 1.5004 1.4373 1.4091 1.3821 1.0133 1.0149 1.5325 1.5308 1.0964 1.0966 1.5256 1.0971 1.0975 1.5301 1.0971 1.0972 1.096 1.0972 1.5209 1.0966 1.0966 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 2 12 12 26 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 3 3 3 7 7 19 8 8 8 11 11 21 10 10 10 23 23 24 1 1 3 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 9 12 12 3 26 27 27 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 3 5 5 119.2782 118.5628 122.159 112.9176 123.8294 120.2648 115.9057 111.1417 109.6777 109.5449 109.6962 109.4419 107.2552 112.5218 109.338 109.4386 109.6607 109.3215 106.3716 113.3563 109.3862 109.115 109.1039 108.9186 106.7479 112.593 110.3883 108.1379 111.0793 108.5124 105.8402 113.5609 109.3055 109.323 108.9674 108.641 106.8225 110.8865 110.8506 110.3504 108.2999 108.1702 108.1868 122.8689 120.4723 116.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 12 4 4 4 12 12 12 4 4 9 9 26 26 27 27 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 8 8 8 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 7 19 20 7 19 20 1 5 1 5 1 3 1 3 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 3 19 20 3 19 20 3 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 -0.0023 179.997 -89.997 34.7704 150.1222 90.0037 -145.2289 -29.8771 -179.9991 -0.0279 0.0002 179.9714 -179.9827 0.0453 -0.0164 -179.9884 177.5487 -60.3427 55.8012 -60.981 61.1277 177.2716 56.4862 178.5948 -65.2613 -178.7686 59.2343 -57.2058 59.7719 -62.2252 -178.6653 -57.6456 -179.6427 63.9172 -178.9845 56.6276 -59.3205 59.0896 -65.2983 178.7536 -57.1705 178.4416 62.4934 177.0647 -61.0328 55.5691 -60.781 61.1216 177.7235 55.3919 177.2944 -66.1036 -60.2566 60.0724 179.9067 177.6531 -62.0179 57.8163 61.619 -178.052 -58.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4718 LenP2D= 15831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00350 0.00359 0.00422 0.00488 0.01050 0.01156 0.01566 0.01923 0.01929 0.03461 0.03482 0.03515 0.03553 0.03721 0.04398 0.04806 0.04822 0.04874 0.04890 0.05158 0.05240 0.05546 0.05612 0.08042 0.08332 0.08417 0.08431 0.09590 0.11995 0.12200 0.12252 0.12264 0.12850 0.13777 0.14500 0.16002 0.16004 0.16063 0.17476 0.21583 0.21906 0.21914 0.22123 0.22455 0.24288 0.25042 0.25409 0.27295 0.29201 0.29384 0.29472 0.29943 0.31286 0.33757 0.33812 0.33992 0.34001 0.34006 0.34033 0.34061 0.34063 0.34075 0.34157 0.34250 0.34294 0.34307 0.34672 0.40097 0.45136 0.45616 0.47548 0.50572 0.77049 0.83770 RFO step: Lambda=-4.45010058D-07. 1 2 3 0.00207626 0.00000244 0.00000000 0.00000138 0.00000022 0.00000022 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 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 D56 D57 D58 D59 D60 D61 2.37967 2.41657 2.64310 2.79601 2.74706 2.59408 1.92918 1.92132 2.91944 2.92018 2.09735 2.09691 2.92300 2.09167 2.09170 2.92116 2.09711 2.09725 2.08802 2.08254 2.91755 2.09593 2.09577 2.09068 2.09056 2.08892 2.14804 2.03019 2.10467 2.00496 2.09547 2.06020 2.12750 1.96704 1.91104 1.90978 1.90579 1.90714 1.85998 1.94084 1.91480 1.91473 1.91110 1.90204 1.87924 1.97404 1.90831 1.90882 1.90647 1.90623 1.85627 1.96671 1.86421 1.86660 1.92215 1.92422 1.91819 1.96988 1.90550 1.90573 1.91151 1.91217 1.85553 1.93746 1.93660 1.94577 1.87851 1.88127 1.88149 2.09547 2.19634 1.99137 -0.00540 -3.12143 -1.52796 0.58497 2.63812 1.58702 -2.58324 -0.53009 3.13552 -0.00663 0.01881 -3.12333 3.13870 -0.00230 0.00111 -3.13989 -3.13512 -1.01834 1.04270 -1.01025 1.10653 -3.11561 1.02237 3.13915 -1.08299 -3.13983 1.01483 -1.01124 1.01552 -1.11301 -3.13908 -1.01264 -3.14117 1.11594 3.13891 1.05936 -1.06029 1.01997 -1.05957 3.10396 -1.03145 -3.11099 1.05254 -3.13766 -1.00752 1.01437 -1.00811 1.12204 -3.13926 1.01549 -3.13755 -1.11566 -1.04743 1.04067 3.13807 3.10900 -1.08609 1.01131 1.08010 -3.11499 -1.01759 0.00021 -0.00006 -0.00003 0.00001 0.00013 -0.00008 0.00002 0.00001 0.00005 0.00008 0.00005 0.00006 0.00005 0.00002 0.00006 0.00004 0.00005 0.00005 0.00009 0.00003 0.00010 0.00006 0.00005 0.00005 0.00005 0.00006 0.00000 -0.00010 0.00010 0.00006 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00007 0.00017 -0.00011 0.00003 0.00003 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00007 -0.00031 0.00008 0.00000 -0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 0.00004 0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00003 0.00018 -0.00032 0.00013 0.00022 -0.00008 -0.00008 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00007 -0.00003 -0.00005 0.00003 0.00011 -0.00006 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00014 0.00016 -0.00029 0.00036 0.00037 0.00014 0.00004 0.00011 0.00011 0.00001 0.00009 -0.00029 0.00017 -0.00027 0.00018 0.00021 -0.00028 0.00022 -0.00027 -0.00034 -0.00040 -0.00030 -0.00035 -0.00041 -0.00030 -0.00035 -0.00041 -0.00031 0.00022 0.00022 0.00021 0.00022 0.00022 0.00021 0.00023 0.00023 0.00022 0.00000 0.00011 -0.00001 0.00003 0.00014 0.00002 -0.00002 0.00009 -0.00003 -0.00029 -0.00031 -0.00028 -0.00030 -0.00032 -0.00029 -0.00028 -0.00031 -0.00027 0.00005 0.00003 0.00004 0.00007 0.00004 0.00005 0.00005 0.00002 0.00003 0.00004 -0.00006 -0.00002 -0.00006 0.00051 -0.00002 0.00004 0.00002 0.00018 0.00027 0.00012 0.00013 0.00013 0.00005 0.00017 0.00012 0.00012 0.00013 0.00024 0.00011 0.00033 0.00014 0.00012 0.00012 0.00012 0.00015 -0.00025 0.00005 0.00021 -0.00006 0.00010 -0.00004 -0.00006 0.00014 -0.00009 0.00005 -0.00004 0.00000 -0.00006 0.00011 -0.00002 -0.00009 -0.00006 0.00007 -0.00002 0.00009 -0.00003 0.00001 -0.00006 0.00000 -0.00002 0.00035 -0.00007 -0.00010 -0.00006 0.00008 -0.00022 0.00005 -0.00002 -0.00011 -0.00001 0.00014 -0.00006 -0.00004 0.00001 0.00021 -0.00008 -0.00007 -0.00004 -0.00046 0.00052 -0.00006 0.00070 0.00024 0.00277 0.00286 0.00252 0.00325 0.00334 0.00300 0.00027 0.00036 -0.00017 -0.00008 0.00006 -0.00003 0.00009 0.00000 -0.00058 -0.00059 -0.00068 -0.00060 -0.00062 -0.00071 -0.00070 -0.00072 -0.00080 0.00118 0.00122 0.00126 0.00123 0.00127 0.00131 0.00133 0.00137 0.00141 0.00041 0.00031 0.00057 0.00040 0.00030 0.00056 0.00041 0.00032 0.00058 -0.00029 -0.00029 -0.00042 -0.00031 -0.00031 -0.00044 -0.00037 -0.00037 -0.00050 0.00049 0.00037 0.00047 0.00049 0.00037 0.00047 0.00049 0.00037 0.00047 0.00012 0.00001 -0.00033 0.00002 0.00051 -0.00015 0.00003 0.00003 0.00017 0.00028 0.00016 0.00017 0.00013 0.00007 0.00020 0.00014 0.00015 0.00017 0.00029 0.00009 0.00032 0.00017 0.00016 0.00015 0.00015 0.00018 -0.00007 -0.00026 0.00034 0.00016 0.00002 -0.00012 0.00009 0.00013 -0.00008 0.00005 -0.00005 0.00001 -0.00007 0.00003 0.00001 -0.00006 -0.00009 0.00007 0.00004 0.00004 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00036 -0.00014 -0.00013 -0.00010 0.00011 -0.00011 -0.00001 0.00000 -0.00008 -0.00001 0.00014 -0.00005 -0.00006 -0.00002 0.00022 -0.00007 -0.00006 -0.00002 -0.00033 0.00068 -0.00035 0.00105 0.00061 0.00291 0.00290 0.00263 0.00336 0.00335 0.00309 -0.00002 0.00052 -0.00044 0.00010 0.00027 -0.00031 0.00031 -0.00027 -0.00091 -0.00099 -0.00098 -0.00095 -0.00103 -0.00101 -0.00105 -0.00113 -0.00112 0.00140 0.00144 0.00147 0.00145 0.00149 0.00152 0.00156 0.00160 0.00163 0.00040 0.00042 0.00056 0.00043 0.00044 0.00058 0.00039 0.00041 0.00054 -0.00058 -0.00060 -0.00070 -0.00061 -0.00063 -0.00073 -0.00066 -0.00067 -0.00077 0.00055 0.00040 0.00051 0.00056 0.00041 0.00052 0.00054 0.00039 0.00050 2.37979 2.41658 2.64278 2.79603 2.74757 2.59393 1.92921 1.92135 2.91961 2.92046 2.09751 2.09708 2.92313 2.09174 2.09190 2.92129 2.09727 2.09742 2.08831 2.08263 2.91787 2.09610 2.09593 2.09084 2.09072 2.08910 2.14797 2.02993 2.10501 2.00511 2.09550 2.06009 2.12760 1.96717 1.91095 1.90983 1.90574 1.90715 1.85991 1.94087 1.91481 1.91467 1.91102 1.90211 1.87928 1.97408 1.90829 1.90884 1.90643 1.90625 1.85625 1.96707 1.86407 1.86647 1.92205 1.92433 1.91807 1.96988 1.90550 1.90564 1.91150 1.91231 1.85548 1.93741 1.93658 1.94599 1.87844 1.88121 1.88147 2.09514 2.19702 1.99102 -0.00435 -3.12082 -1.52505 0.58787 2.64075 1.59037 -2.57989 -0.52701 3.13550 -0.00610 0.01836 -3.12323 3.13897 -0.00261 0.00143 -3.14016 -3.13603 -1.01934 1.04172 -1.01119 1.10550 -3.11662 1.02132 3.13802 -1.08411 -3.13843 1.01627 -1.00978 1.01697 -1.11151 -3.13756 -1.01108 -3.13957 1.11757 3.13931 1.05978 -1.05973 1.02040 -1.05913 3.10454 -1.03106 -3.11059 1.05308 -3.13825 -1.00812 1.01367 -1.00872 1.12141 -3.13999 1.01483 -3.13823 -1.11644 -1.04688 1.04108 3.13857 3.10956 -1.08567 1.01183 1.08064 -3.11459 -1.01710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000041 0.008603 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.898513e-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 R24 R25 R26 1 2 3 3 3 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 4 4 9 12 12 26 27 7 8 13 14 9 15 16 10 17 18 19 20 11 21 22 23 24 25 1.2593 1.2788 1.3987 1.4796 1.4537 1.3727 1.0209 1.0167 1.5449 1.5453 1.1099 1.1096 1.5468 1.1069 1.1069 1.5458 1.1097 1.1098 1.1049 1.102 1.5439 1.1091 1.109 1.1063 1.1063 1.1054 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A44 A45 A46 4 4 9 2 12 12 26 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 3 3 3 7 7 19 8 8 8 11 11 21 10 10 10 23 23 24 1 1 3 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 9 12 12 3 26 27 27 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 3 5 5 123.0737 116.3214 120.5886 114.8755 120.0617 118.041 121.8969 112.7029 109.4944 109.4222 109.1939 109.2711 106.5687 111.2018 109.7098 109.7062 109.4981 108.9788 107.6726 113.1042 109.3382 109.3671 109.2324 109.2189 106.3565 112.6842 106.8113 106.9481 110.1311 110.2497 109.9039 112.866 109.1771 109.1901 109.5215 109.5592 106.3141 111.0085 110.959 111.4843 107.6307 107.7888 107.8017 120.0617 125.841 114.0973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 12 4 4 4 12 12 12 4 4 9 9 26 26 27 27 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 8 8 8 21 21 21 22 22 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 7 19 20 7 19 20 1 5 1 5 1 3 1 3 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 3 19 20 3 19 20 3 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 -0.3095 -178.8447 -87.5456 33.5165 151.1531 90.9293 -148.0086 -30.372 179.6518 -0.3796 1.0776 -178.9538 179.8344 -0.132 0.0639 -179.9025 -179.629 -58.3467 59.7425 -57.8829 63.3995 -178.5113 58.5777 179.86 -62.0508 -179.899 58.1456 -57.94 58.1849 -63.7706 -179.8562 -58.0202 -179.9756 63.9388 179.8462 60.6971 -60.7501 58.4401 -60.709 177.8437 -59.0977 -178.2468 60.306 -179.7749 -57.7265 58.1192 -57.7602 64.2882 -179.8661 58.1831 -179.7685 -63.9228 -60.0131 59.6262 179.798 178.1325 -62.2283 57.9435 61.8851 -178.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604006 0.000000 2.323220 2.285275 0.000000 3.655665 1.235824 1.500380 0.000000 2.272521 3.976602 2.375578 2.747822 0.000000 4.640266 4.448667 3.823954 4.707160 5.944065 0.000000 3.521663 3.347274 2.465380 3.361313 4.508425 1.532531 0.000000 5.638883 5.507359 4.991329 5.780780 6.917162 1.530798 2.526713 0.000000 2.849748 2.687001 1.437281 2.534988 3.717496 2.543081 1.525614 3.894697 0.000000 6.888892 6.763563 6.335518 7.143889 8.333496 2.557646 3.907402 1.530060 5.099205 0.000000 7.989239 7.940130 7.540854 8.301474 9.393734 3.919968 5.077898 2.552355 6.414148 1.520884 0.000000 1.234411 3.563092 1.409099 2.501675 1.382101 4.677849 3.331524 5.732231 2.491450 7.087957 8.214579 0.000000 5.319084 4.259781 4.132552 4.778847 6.427313 1.096405 2.163873 2.162587 2.796589 2.804160 4.234573 5.200331 0.000000 4.452340 5.090735 4.096572 5.207102 6.094162 1.096587 2.162313 2.159474 2.759488 2.783829 4.189484 4.742422 1.765752 0.000000 4.203653 2.915224 2.721616 3.129903 4.696317 2.160071 1.097134 2.764052 2.158124 4.198550 5.217765 3.744435 2.497148 3.065681 0.000000 3.070542 4.052504 2.702110 3.774052 4.253638 2.161614 1.097476 2.729556 2.154047 4.162931 5.146041 3.110922 3.067635 2.524359 1.756967 0.000000 6.088710 5.266250 5.128357 5.657112 7.043720 2.159117 2.755354 1.097067 4.189759 2.154849 2.800434 5.984358 2.503748 3.063950 2.537885 3.049344 0.000000 5.328752 5.938015 5.077842 6.000215 6.716403 2.155712 2.734971 1.097166 4.148817 2.152540 2.756044 5.568604 3.063610 2.507335 3.076779 2.478114 1.760974 0.000000 3.807484 2.375643 2.089186 2.660171 4.419414 2.782333 2.175223 4.218245 1.096038 5.255729 6.649505 3.330535 2.588475 3.070617 2.543523 3.073736 4.430127 4.715306 0.000000 2.506530 3.677129 2.061897 3.388130 3.942013 2.764057 2.143422 4.163671 1.097183 5.203890 6.562873 2.597754 3.133640 2.526752 3.054632 2.482816 4.703850 4.311292 1.749742 0.000000 7.400679 6.673494 6.563625 7.226210 8.721634 2.807961 4.223253 2.157064 5.268234 1.096565 2.144687 7.480641 2.608637 3.139327 4.402730 4.721720 2.485818 3.057621 5.195324 5.450268 0.000000 6.758382 7.183750 6.490669 7.467934 8.434150 2.765921 4.183824 2.157307 5.193851 1.096590 2.140507 7.122494 3.101064 2.540628 4.718767 4.360030 3.059513 2.516808 5.391221 5.065281 1.760960 0.000000 7.794227 8.281225 7.628280 8.491738 9.278364 4.228003 5.218373 2.820270 6.595947 2.167563 1.094618 8.128726 4.779099 4.388300 5.433762 5.053064 3.177945 2.576310 6.997355 6.672408 3.063076 2.496071 0.000000 8.361495 7.839674 7.691203 8.278395 9.541947 4.256513 5.249987 2.818246 6.656068 2.167007 1.094477 8.446600 4.474637 4.764280 5.158430 5.369342 2.621938 3.107210 6.848120 6.972878 2.502974 3.059734 1.774376 0.000000 8.873733 8.816202 8.452133 9.229504 10.363045 4.713754 5.999315 3.494772 7.250631 2.160639 1.094368 9.143936 4.897678 4.853013 6.186849 6.122088 3.792753 3.761273 7.405744 7.326029 2.468348 2.465924 1.772836 1.772908 0.000000 3.201273 3.597095 2.612068 2.385299 1.013350 6.322586 4.842584 7.288967 4.047420 8.735032 9.790824 2.120499 6.687976 6.608728 4.823231 4.733494 7.280095 7.181621 4.577664 4.476929 9.039116 8.935661 9.746463 9.841567 10.776086 0.000000 2.526561 4.990367 3.307850 3.759525 1.014907 6.693889 5.293920 7.607927 4.563266 9.011042 10.021623 2.086662 7.260311 6.752569 5.549980 4.889846 7.789562 7.294126 5.327059 4.632387 9.476231 9.050121 9.815307 10.211841 10.991997 1.719175 0.000000 1.7462825 0.3196455 0.2854434 -10.04740 -9.93799 -9.89562 -9.88988 -9.88409 -9.88314 -9.87421 -1.09894 -0.99386 -0.88519 -0.83471 -0.73930 -0.70762 -0.66390 -0.63940 -0.60032 -0.54303 -0.53272 -0.51847 -0.50278 -0.48420 -0.45039 -0.43830 -0.43336 -0.40361 -0.39540 -0.38274 -0.38073 -0.37164 -0.35900 -0.35789 -0.35059 -0.31642 -0.31143 -0.28975 -0.28759 -0.28197 -0.27673 -0.24610 -0.24069 -0.23903 -0.21696 -0.13175 0.00059 0.03949 0.06238 0.08502 0.08634 0.10138 0.10752 0.11047 0.12727 0.13827 0.14292 0.15258 0.15515 0.16046 0.17575 0.18187 0.18349 0.19892 0.20177 0.20864 0.21805 0.22718 0.23690 0.24099 0.24338 0.25549 0.26776 0.27403 0.27877 0.29979 0.30429 0.30962 0.32022 0.33289 0.34680 0.35414 0.36053 0.36988 0.38534 0.42220 0.42912 0.43165 0.44390 0.45582 0.45752 0.48443 0.50033 0.50471 0.52038 0.52515 0.54247 0.55448 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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|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 -18.82581 -18.74938 -14.14441 -14.07335 -14.02535 -10.04740 -9.93799 -9.89562 -9.88988 -9.88409 -9.88314 -9.87421 -1.09894 -0.99386 -0.88519 -0.83471 -0.73930 -0.70762 -0.66390 -0.63940 -0.60032 -0.54303 -0.53272 -0.51847 -0.50278 -0.48420 -0.45039 -0.43830 -0.43336 -0.40361 -0.39540 -0.38274 -0.38073 -0.37164 -0.35900 -0.35789 -0.35059 -0.31642 -0.31143 -0.28975 -0.28759 -0.28197 -0.27673 -0.24610 -0.24069 -0.23903 -0.21696 -0.13175 0.00059 0.03949 0.06238 0.08502 0.08634 0.10138 0.10752 0.11047 0.12727 0.13827 0.14292 0.15258 0.15515 0.16046 0.17575 0.18187 0.18349 0.19892 0.20177 0.20864 0.21805 0.22718 0.23690 0.24099 0.24338 0.25549 0.26776 0.27403 0.27877 0.29979 0.30429 0.30962 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8.550462 2.806901 4.244782 2.178650 5.245897 1.109036 2.181752 7.256181 3.133134 2.578243 4.783791 4.442004 3.093490 2.531602 5.455187 5.154939 1.775148 0.000000 8.021940 8.363246 7.797243 8.580485 9.498422 4.283211 5.306995 2.842994 6.699858 2.198258 1.106343 8.366647 4.811881 4.472738 5.491993 5.209203 3.163907 2.618512 7.063871 6.840236 3.107901 2.546770 0.000000 8.520601 7.858817 7.788651 8.324550 9.693757 4.278014 5.301898 2.839185 6.691625 2.197583 1.106278 8.621088 4.463949 4.809643 5.190844 5.504662 2.610951 3.163761 6.821974 7.062774 2.547714 3.107747 1.785847 0.000000 9.043960 8.901755 8.588899 9.312701 10.540748 4.776499 6.087562 3.537854 7.326357 2.203556 1.105408 9.342135 4.932242 4.935507 6.259621 6.270815 3.815447 3.819334 7.448275 7.455783 2.527629 2.530442 1.786945 1.787039 0.000000 3.240173 3.424489 2.517008 2.198112 1.020879 6.281942 4.797484 7.309903 3.994599 8.750726 9.853700 2.081004 6.617863 6.578177 4.769604 4.709367 7.296482 7.260188 4.478524 4.413811 8.991892 8.964328 9.862025 9.882426 10.847369 0.000000 2.590982 4.927975 3.304840 3.649312 1.016721 6.737805 5.331146 7.728819 4.587077 9.132237 10.212761 2.056778 7.276661 6.791160 5.588510 4.931967 7.913703 7.469976 5.330633 4.629749 9.532919 9.170070 10.062653 10.391690 11.191674 1.781237 0.000000 1.7938423 0.3100262 0.2787663 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4700 LenP2D= 15754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -589.239439521462 -589.259818039563 -0.020378518101 -589.147261580042 0.112556459521 -587.222190432233 1.925071147809 -587.222105409976 0.000085022257 -587.244988894292 -0.022883484317 -588.380736858576 -1.135747964284 -578.194294971461 10.186441887116 -588.996447376806 -10.802152405345 -589.554453002792 -0.558005625986 -589.400186480696 0.154266522096 -589.611048030515 -0.210861549819 -589.650381944322 -0.039333913807 -589.652264806336 -0.001882862014 -589.653207675638 -0.000942869302 -589.653275938760 -0.000068263122 -589.653277132079 -0.000001193318 -589.653277322531 -0.000000190453 -589.653277356362 -0.000000033830 -589.653277358342 -0.000000001981 -589.653277358469 -0.000000000127 -589.653277358470 -0.000000000001 -589.653277358 22 5.874288778301e+02 -2.784028894547e+03 9.034562701439e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85264184e-01 -6.39629537e-02 -2.40896940e-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 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024862808 0.033758923 0.017400847 -0.015465400 -0.025743782 0.005508865 0.015405951 -0.033190366 -0.007622978 0.012391727 0.043521110 -0.001936476 0.007545482 -0.011966710 -0.005704771 0.002607718 0.000550208 -0.004845619 -0.004513797 -0.002695978 -0.003593375 -0.002328959 0.000047825 0.002729905 -0.012084121 0.010966151 0.013224099 0.002302574 -0.000447696 0.002258013 -0.002429855 -0.000038323 -0.001228875 0.033085489 -0.009602012 -0.018933433 -0.001166317 -0.006707692 0.004730792 -0.000430148 0.005505675 0.006025993 0.000058778 -0.005773913 -0.004216435 0.001362172 0.006169598 -0.001850067 0.000477144 -0.005359986 -0.006060437 0.001280783 0.006577466 -0.004578715 0.002162641 -0.008745849 -0.001223309 0.001586765 0.005610701 0.002330185 -0.000314889 -0.006533139 0.005059364 0.001071972 0.004702507 0.006793288 -0.000148647 0.006203041 -0.004224969 -0.001314574 -0.004492013 -0.006179789 -0.007402795 0.000337507 0.001628502 -0.003144085 -0.008837333 0.000792865 -0.005732800 0.006184078 0.003716529 0.043521110 0.010960936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.664471429765 -589.664536548161 -0.000065118395 -589.664524659555 0.000011888606 -589.664537099109 -0.000012439554 -589.664482893652 0.000054205457 -589.664482308943 0.000000584708 -589.664483060083 -0.000000751139 -589.664483031092 0.000000028991 -589.664483102717 -0.000000071625 -589.664483103012 -0.000000000296 -589.664483103224 -0.000000000212 -589.664483103251 -0.000000000027 -589.664483103246 0.000000000005 -589.664483103 13 5.869042045617e+02 -2.773231213096e+03 8.983608793281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803661 -18.760540 -14.132912 -14.087551 -14.038313 -10.056053 -9.945313 -9.902676 -9.895884 -9.890026 -9.889840 -9.880032 -1.066179 -0.986610 -0.892665 -0.846492 -0.738023 -0.708093 -0.666935 -0.638530 -0.598971 -0.542317 -0.532682 -0.518221 -0.508316 -0.477255 -0.450711 -0.437830 -0.430197 -0.402291 -0.382098 -0.380372 -0.379294 -0.363951 -0.357961 -0.349430 -0.347972 -0.318333 -0.311134 -0.290740 -0.288178 -0.282840 -0.277022 -0.252358 -0.249396 -0.243119 -0.207699 -0.124059 -0.013198 0.052686 0.070126 0.082259 0.088459 0.096156 0.106297 0.111869 0.120307 0.126690 0.137560 0.143199 0.149343 0.153254 0.169050 0.173458 0.178782 0.188299 0.191528 0.202367 0.213859 0.219971 0.224379 0.236263 0.237289 0.248031 0.261687 0.266663 0.276592 0.283044 0.302168 0.304278 0.315463 0.322949 0.337253 0.353882 0.356667 0.363999 0.378390 0.416264 0.424199 0.435301 0.442751 0.443473 0.453440 0.466221 0.475326 0.489756 0.517878 0.524031 0.528764 0.551116 0.577102 0.591978 0.645192 0.660205 0.694054 0.738543 0.745233 0.787069 0.795154 0.821393 0.842523 0.865119 0.898697 0.925635 0.941843 0.949736 0.982594 0.992319 0.994667 1.001014 1.027156 1.072848 1.080327 1.083677 1.100306 1.106935 1.145090 1.157047 1.162873 1.187029 1.235420 1.276910 1.313307 1.348041 1.424683 1.513126 1.652478 1.676409 22.334621 22.479610 22.555971 22.600268 22.640803 22.667390 22.676225 31.287418 31.430806 31.440306 41.481746 41.526888 29.116786 29.117577 22.049067 22.044060 22.045641 15.960207 15.957623 15.957616 15.958219 15.958665 15.958568 15.957716 2.461100 2.445948 2.385927 2.081317 1.440865 1.504671 1.711242 1.923179 1.499099 1.590963 1.449297 1.212793 1.442106 2.036357 1.697475 1.547319 0.969829 1.107608 1.722736 1.262912 2.043559 1.553733 1.185144 1.676371 1.318048 1.110802 1.192386 1.076139 1.389251 1.329998 1.023031 2.127192 1.899579 2.408327 2.544054 2.511823 2.396286 1.594256 1.867516 0.985756 2.002881 1.226143 1.064702 1.858646 1.434552 1.918586 1.204132 1.345129 1.267881 0.908299 1.225768 1.354411 0.843992 1.511271 1.140892 1.398456 1.456695 1.708317 1.556347 1.710437 1.498295 1.580336 1.486661 1.599170 1.388454 1.887847 1.415362 1.174937 1.526783 1.613276 1.819871 1.508210 1.628870 1.876514 1.982833 2.350799 2.069329 2.281937 2.517256 2.000451 1.704215 2.645093 3.365669 2.682972 2.113255 1.640761 2.155726 2.170496 2.374566 1.818491 2.425622 2.084343 2.206713 2.435274 2.597797 2.577828 2.724526 2.736966 2.916887 2.796587 3.029822 2.608071 3.131499 3.100023 2.938370 2.977859 2.512204 3.041130 2.998332 2.601322 2.571334 2.573377 2.723848 3.269221 2.586203 2.590383 2.621766 2.617348 2.920356 2.901705 3.193446 3.431885 3.087557 3.314935 5.128394 4.790892 57.397213 57.415658 57.411493 57.405505 57.392224 57.379962 57.370665 80.088098 80.070590 80.068275 105.845180 105.845641 5.869042045617D+02 PT1150.300S 2017-07-20T22:53:15.000+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 25 26 27 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.246723 -0.183894 -0.155965 0.070324 -0.639961 -0.371344 -0.363592 -0.359889 -0.438208 -0.369168 -0.698482 0.274236 0.202499 0.200499 0.218358 0.227367 0.198332 0.195947 0.254659 0.259566 0.201343 0.200706 0.212587 0.212048 0.218668 0.337973 0.342114 0.00000 -10.05605 -9.94531 -9.90268 -9.89588 -9.89003 -9.88984 -9.88003 -1.06618 -0.98661 -0.89267 -0.84649 -0.73802 -0.70809 -0.66693 -0.63853 -0.59897 -0.54232 -0.53268 -0.51822 -0.50832 -0.47725 -0.45071 -0.43783 -0.43020 -0.40229 -0.38210 -0.38037 -0.37929 -0.36395 -0.35796 -0.34943 -0.34797 -0.31833 -0.31113 -0.29074 -0.28818 -0.28284 -0.27702 -0.25236 -0.24940 -0.24312 -0.20770 -0.12406 -0.01320 0.05269 0.07013 0.08226 0.08846 0.09616 0.10630 0.11187 0.12031 0.12669 0.13756 0.14320 0.14934 0.15325 0.16905 0.17346 0.17878 0.18830 0.19153 0.20237 0.21386 0.21997 0.22438 0.23626 0.23729 0.24803 0.26169 0.26666 0.27659 0.28304 0.30217 0.30428 0.31546 0.32295 0.33725 0.35388 0.35667 0.36400 0.37839 0.41626 0.42420 0.43530 0.44275 0.44347 0.45344 0.46622 0.47533 0.48976 0.51788 0.52403 0.52876 0.55112 0.57710 0.59198 0.64519 0.66020 0.69405 0.73854 0.74523 0.78707 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0.79861 0.09852 0.08149 0.13414 0.51308 0.29245 0.51307 0.29017 0.51229 0.27039 0.51201 0.26763 0.51341 0.29293 0.51335 0.29225 0.50686 0.24475 0.50696 0.23842 0.51410 0.28928 0.51412 0.28851 0.51088 0.27828 0.51091 0.27836 0.51129 0.27209 0.47795 0.16403 0.48653 0.16805 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 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.256446 -0.240556 -0.141893 0.032172 -0.624497 -0.354488 -0.355923 -0.358052 -0.406381 -0.355962 -0.694573 0.301007 0.194467 0.196757 0.217321 0.220360 0.193660 0.194399 0.248386 0.254624 0.196623 0.197372 0.210842 0.210727 0.216614 0.358023 0.345416 0.00000 1.91488849e-01 2.39225265e-01 -2.24248572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4867 0.6080 -0.5700 0.9651 -59.6211 -86.1085 -72.0170 4.3555 -5.2915 -3.7708 12.9611 -13.5263 0.5652 4.3555 -5.2915 -3.7708 130.5693 1.7096 3.7185 -7.2144 21.8956 -21.8638 20.1739 -3.0195 -2.9588 -11.9597 -3908.2800 -686.5551 -229.5439 124.4265 -157.8249 20.5892 -32.6297 -9.1775 -5.5674 -822.7169 -746.0187 -129.8252 -40.7748 -15.0721 -0.5907 0 -589.6644831 2.032E-9 6.517E-5 9.6362714,-10.0564741,0.4202027,3.2381881,-3.934119,-2.8035142 C01 [X(C7H15N3O2)] 0.1914888 0.2392253 -0.2242486 @ -0.000178324 0.000140957 0.000061736 0.000037653 0.000038021 -0.000025877 -0.000103275 -0.000078163 0.000030536 -0.000049218 0.000001191 0.000036535 -0.000069121 -0.000113617 -0.000013964 0.000037752 0.000022507 -0.000031129 -0.000019026 -0.000065311 0.000021909 -0.000041128 0.000012137 0.000019365 0.000031268 0.000047125 -0.000078313 0.000033908 0.000014118 -0.000008871 -0.000024172 -0.000014555 -0.000003549 0.000415986 0.000046173 -0.000056982 -0.000001570 -0.000042664 0.000025074 -0.000009467 0.000035107 0.000047691 0.000009176 -0.000028452 0.000002147 -0.000001260 0.000049688 -0.000038966 -0.000001591 -0.000050373 -0.000023954 0.000006383 0.000031918 -0.000046238 0.000011140 -0.000062663 0.000073273 -0.000003111 0.000041545 0.000002371 -0.000003937 -0.000045216 0.000029434 0.000013091 0.000031248 0.000037250 0.000005085 0.000030153 -0.000038563 -0.000001857 -0.000046267 -0.000035280 -0.000061673 0.000002484 0.000004777 -0.000007791 -0.000022809 0.000001531 -0.000024918 0.000025714 0.000008054 158.0938 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000146461 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11321.inp" -scrdir="/scratch/" chk=000146461-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 000146461 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000447 0.000072 0.055611 0.018957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.476082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.3016100940 150 348 150 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 158.0938 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604959 0.000000 2.352216 2.257508 0.000000 3.578731 1.278795 1.398669 0.000000 2.344032 3.912759 2.372140 2.634339 0.000000 4.651252 4.524767 3.877133 4.729377 5.990393 0.000000 3.543513 3.396608 2.519309 3.365890 4.549013 1.544902 0.000000 5.734227 5.582717 5.090676 5.835483 7.031148 1.545295 2.572441 0.000000 2.843438 2.745190 1.479586 2.530637 3.747104 2.551018 1.546783 3.939183 0.000000 6.974123 6.841188 6.425693 7.196273 8.444939 2.579179 3.956995 1.545810 5.130127 0.000000 8.154102 8.002967 7.664940 8.368280 9.562079 3.957528 5.146893 2.574470 6.475004 1.543900 0.000000 1.259266 3.567734 1.453680 2.423333 1.372728 4.750550 3.404345 5.870923 2.547815 7.220196 8.403256 0.000000 5.296819 4.343599 4.155123 4.808096 6.446540 1.109871 2.182416 2.178868 2.773807 2.807674 4.244609 5.246150 0.000000 4.442549 5.188518 4.159219 5.227107 6.140346 1.109637 2.181308 2.179696 2.778191 2.807501 4.247325 4.807193 1.779186 0.000000 4.243426 2.943922 2.765066 3.152577 4.734560 2.182954 1.106865 2.807528 2.181877 4.250793 5.269925 3.821102 2.538052 3.097268 0.000000 3.097723 4.087766 2.762033 3.757007 4.300902 2.182918 1.106878 2.818510 2.175162 4.257035 5.282730 3.180797 3.097996 2.527793 1.787232 0.000000 6.195804 5.322425 5.220783 5.719029 7.157565 2.180646 2.801378 1.109746 4.232260 2.179727 2.799613 6.126691 2.532338 3.095348 2.579896 3.149716 0.000000 5.484543 6.030862 5.224125 6.074966 6.883150 2.181074 2.800240 1.109817 4.235657 2.179604 2.802758 5.755745 3.095174 2.534985 3.130115 2.590758 1.776769 0.000000 3.810702 2.402226 2.087036 2.644124 4.420897 2.804872 2.188573 4.241914 1.104935 5.269979 6.670278 3.372815 2.569589 3.139856 2.525813 3.094057 4.428136 4.782042 0.000000 2.456531 3.730312 2.086690 3.350232 3.948111 2.805897 2.187916 4.246961 1.102031 5.274026 6.677769 2.618295 3.132497 2.576698 3.097239 2.515590 4.782904 4.440206 1.806779 0.000000 7.415331 6.720860 6.593446 7.245643 8.770784 2.803647 4.243621 2.178543 5.240057 1.109118 2.181326 7.551334 2.574766 3.126786 4.442499 4.788203 2.534101 3.093382 5.144314 5.449086 0.000000 6.835247 7.296387 6.598574 7.531643 8.550462 2.806901 4.244782 2.178650 5.245897 1.109036 2.181752 7.256181 3.133135 2.578243 4.783790 4.442004 3.093490 2.531601 5.455186 5.154939 1.775148 0.000000 8.021940 8.363247 7.797243 8.580485 9.498422 4.283212 5.306995 2.842995 6.699859 2.198258 1.106343 8.366647 4.811881 4.472739 5.491993 5.209203 3.163907 2.618512 7.063872 6.840237 3.107901 2.546770 0.000000 8.520601 7.858817 7.788651 8.324550 9.693757 4.278014 5.301898 2.839185 6.691624 2.197582 1.106277 8.621087 4.463949 4.809642 5.190844 5.504661 2.610951 3.163760 6.821974 7.062773 2.547714 3.107746 1.785847 0.000000 9.043960 8.901755 8.588899 9.312702 10.540748 4.776499 6.087563 3.537855 7.326358 2.203556 1.105408 9.342136 4.932243 4.935507 6.259620 6.270816 3.815448 3.819334 7.448275 7.455784 2.527629 2.530442 1.786945 1.787038 0.000000 3.240173 3.424489 2.517009 2.198111 1.020880 6.281942 4.797484 7.309903 3.994599 8.750726 9.853701 2.081004 6.617862 6.578177 4.769605 4.709367 7.296482 7.260188 4.478524 4.413811 8.991893 8.964328 9.862025 9.882426 10.847370 0.000000 2.590982 4.927976 3.304840 3.649311 1.016721 6.737805 5.331146 7.728819 4.587077 9.132238 10.212761 2.056778 7.276661 6.791160 5.588510 4.931967 7.913703 7.469976 5.330633 4.629749 9.532920 9.170070 10.062654 10.391690 11.191674 1.781237 0.000000 C7H15N3O2 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 0 158.0938 AuxInfo=1/0/N:11,10,8,6,7,9,12,5,4,3,1,2/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s3s7;s8;s10;s1s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7938422 0.3100261 0.2787663 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= 5253 NPrTT= 26403 LenC2= 4700 LenP2D= 15754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -589.255960454378 -589.272756990222 -0.016796535844 -589.261486851781 0.011270138441 -586.780856231896 2.480630619886 -586.780926589006 -0.000070357111 -587.075611566109 -0.294684977102 -587.995977960954 -0.920366394845 -578.543494601552 9.452483359402 -587.293094075405 -8.749599473853 -589.622446381826 -2.329352306421 -589.509246648098 0.113199733727 -589.641709623972 -0.132462975873 -589.663763000033 -0.022053376061 -589.664108403222 -0.000345403189 -589.664484566463 -0.000376163241 -589.664498315479 -0.000013749016 -589.664499098590 -0.000000783111 -589.664499555187 -0.000000456597 -589.664499694090 -0.000000138903 -589.664499703834 -0.000000009744 -589.664499703992 -0.000000000158 -589.664499703996 -0.000000000003 -589.664499704 22 5.869041634319e+02 -2.773231122178e+03 8.983608489484e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 2.96D+02 1.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 3.11D+02 3.88D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.09D+00 1.16D-01. 80 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 3.19D-04 2.46D-03. 41 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 4.56D-08 2.02D-05. 4 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 1.81D-12 1.67D-07. 1 vectors produced by pass 6 Test12= 5.76D-15 1.19D-09 XBig12= 2.79D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.934 -0.227 113.414 8.770 -3.068 79.044 170.879 -8.447 273.589 23.596 -20.325 131.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.500S 2017-07-20T22:57:52.000+02:00 -18.80366 -18.76054 -14.13291 -14.08755 -14.03831 -10.05605 -9.94531 -9.90268 -9.89589 -9.89003 -9.88984 -9.88003 -1.06618 -0.98661 -0.89267 -0.84649 -0.73802 -0.70809 -0.66694 -0.63853 -0.59897 -0.54232 -0.53268 -0.51822 -0.50831 -0.47725 -0.45071 -0.43783 -0.43020 -0.40229 -0.38210 -0.38037 -0.37929 -0.36395 -0.35796 -0.34943 -0.34797 -0.31833 -0.31113 -0.29074 -0.28818 -0.28284 -0.27702 -0.25236 -0.24939 -0.24312 -0.20770 -0.12406 -0.01320 0.05269 0.07013 0.08226 0.08846 0.09616 0.10630 0.11187 0.12031 0.12669 0.13756 0.14320 0.14935 0.15326 0.16905 0.17346 0.17878 0.18830 0.19152 0.20238 0.21386 0.21997 0.22438 0.23626 0.23729 0.24804 0.26170 0.26667 0.27659 0.28305 0.30217 0.30428 0.31547 0.32296 0.33725 0.35389 0.35667 0.36401 0.37840 0.41627 0.42421 0.43531 0.44276 0.44347 0.45344 0.46623 0.47533 0.48976 0.51788 0.52403 0.52877 0.55112 0.57711 0.59198 0.64520 0.66020 0.69406 0.73855 0.74523 0.78707 0.79515 0.82139 0.84252 0.86512 0.89870 0.92562 0.94184 0.94973 0.98259 0.99232 0.99467 1.00101 1.02715 1.07284 1.08032 1.08368 1.10031 1.10694 1.14509 1.15705 1.16287 1.18702 1.23542 1.27691 1.31331 1.34805 1.42468 1.51313 1.65248 1.67641 22.33462 22.47961 22.55597 22.60026 22.64080 22.66739 22.67622 31.28742 31.43081 31.44031 41.48175 41.52688 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 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.256448 -0.240560 -0.141920 0.032170 -0.624486 -0.354491 -0.355932 -0.358044 -0.406348 -0.356007 -0.694547 0.301034 0.194470 0.196756 0.217314 0.220368 0.193659 0.194402 0.248386 0.254616 0.196632 0.197380 0.210840 0.210725 0.216613 0.358014 0.345406 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 N N N C C C C C C C -0.256448 -0.240560 -0.141920 0.032170 0.078934 0.036734 0.081749 0.030017 0.096654 0.038004 -0.056369 0.301034 0.00000 -1.92102427e-01 -2.26763933e-01 -2.36353156e-01 1.28933605e+02 -2.27351835e-01 1.13414301e+02 8.77021859e+00 -3.06834274e+00 7.90438390e+01 -8.9885 -0.0012 -0.0009 -0.0009 1.8754 12.4623 24.6675 44.6467 59.6079 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 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 24.4514 44.3491 59.5470 66.4660 91.5886 116.8964 132.5769 139.5113 212.9493 228.6543 244.7947 284.7602 324.8797 350.8541 419.1298 446.9399 473.0402 527.0629 554.8921 631.9952 642.2409 714.9956 727.9036 736.6402 775.1397 819.3029 860.6828 889.9859 936.1430 999.7921 1010.7646 1024.2939 1061.0683 1065.5238 1079.9009 1118.5008 1160.7768 1180.8646 1215.5610 1236.9077 1265.1899 1287.3873 1293.6868 1295.4827 1319.0506 1339.1172 1350.8305 1355.6663 1365.4049 1375.6459 1389.2741 1437.5770 1465.0190 1465.3606 1473.0587 1477.2148 1481.5663 1488.6260 1562.9196 1678.6979 2955.9327 2960.3975 2970.0862 2973.5785 2991.3594 2993.7173 3010.0985 3024.9084 3033.1480 3055.9605 3070.6720 3072.8372 3103.3409 3511.1663 3685.0886 5.3103 1.7296 3.8283 3.1416 5.9939 1.7280 2.2219 4.9322 5.2767 1.1223 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