Gaussian 09 GINC-KIMIK2079 CBGUSER 000260134 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11602.inp" -scrdir="/scratch/" chk=000260134.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260134 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 R24 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 10 11 10 6 7 8 5 6 12 13 7 14 15 16 17 18 19 9 20 10 21 22 23 24 1.3904 1.4492 1.2181 1.488 1.4899 1.3652 1.5409 1.5386 1.1033 1.1052 1.539 1.1032 1.1053 1.1121 1.1115 1.112 1.1097 1.3673 1.1071 1.4433 1.084 1.0938 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 5 5 5 6 6 12 4 4 4 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 3 3 9 8 8 10 1 1 2 1 1 1 22 22 23 1 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 9 9 9 10 10 10 11 11 11 11 11 11 11 7 8 8 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 20 10 21 21 2 9 9 22 23 24 23 24 24 116.042 112.2613 124.4697 123.0142 106.7842 111.2173 110.5702 111.2688 110.6395 106.4181 106.6558 111.2578 110.5412 111.2999 110.6742 106.4711 105.5863 110.0557 109.8075 111.8921 112.0803 107.4285 105.4423 109.4973 110.8641 111.5105 111.8534 107.6854 124.3854 116.0835 119.5216 119.569 123.9995 116.4313 120.1444 109.8702 129.9854 102.7519 109.6278 109.6292 112.082 112.0783 110.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 20 20 8 8 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 9 9 9 9 10 10 10 10 2 9 22 23 24 4 16 17 4 16 17 5 18 19 5 18 19 9 20 9 20 7 14 15 7 14 15 7 14 15 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 10 21 10 21 1 2 1 2 -0.0242 -179.9596 -179.9538 60.7104 -60.6216 4.3441 -116.5811 125.3594 178.681 57.7558 -60.3037 7.1304 -112.9591 128.3662 -167.3021 72.6084 -46.0663 3.2879 -177.8409 177.0355 -4.0933 18.5751 140.1242 -101.7986 140.1444 -98.3066 19.7706 -101.8515 19.6976 137.7748 -14.0843 105.6373 -133.609 -135.621 -15.8993 104.8543 106.2979 -133.9805 -13.2268 -15.6925 103.062 -136.2822 -137.2149 -18.4604 102.1954 104.5957 -136.6498 -15.994 178.4412 -1.3902 -0.3936 179.775 -179.8247 0.2482 0.0192 -179.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4278 NPrTT= 21591 LenC2= 3929 LenP2D= 13549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.43D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00449 0.00643 0.01041 0.01515 0.01818 0.02048 0.02122 0.02334 0.02415 0.02520 0.02891 0.04788 0.04875 0.05116 0.05466 0.05821 0.06018 0.06065 0.06286 0.06748 0.06840 0.08097 0.08283 0.08958 0.09740 0.10105 0.10611 0.11274 0.15565 0.16015 0.16021 0.16035 0.16361 0.20884 0.21571 0.21823 0.22217 0.24120 0.24932 0.25117 0.27055 0.27195 0.27783 0.28550 0.31997 0.32352 0.32426 0.32465 0.32616 0.32939 0.33014 0.33064 0.33111 0.33268 0.33327 0.34304 0.34383 0.34482 0.35586 0.38474 0.40978 0.48029 0.51406 0.53310 0.83411 RFO step: Lambda=-8.27469165D-08. 1 2 3 0.00172240 0.00000232 0.00000000 0.00000210 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.68071 2.78864 2.39085 2.80062 2.80624 2.57990 2.93403 2.92706 2.08344 2.08890 2.92177 2.08372 2.08860 2.09665 2.09195 2.09718 2.08759 2.61567 2.07442 2.75080 2.06427 2.07889 2.08624 2.08626 2.00474 1.95971 2.15570 2.16778 1.81067 1.96931 1.92118 1.95735 1.92066 1.88436 1.80051 1.97085 1.92225 1.96066 1.91893 1.88971 1.81454 1.91909 1.93047 1.95674 1.96550 1.87773 1.80181 1.93348 1.93265 1.93722 1.97087 1.88771 2.20718 2.02590 2.05010 2.07950 2.14971 2.05397 2.12291 1.92639 2.23388 1.83122 1.93191 1.93191 1.93666 1.93657 1.89557 0.00015 3.14137 3.14047 1.05021 -1.05257 0.11328 -1.98456 2.22724 -3.02672 1.15863 -0.91275 0.28801 -1.78678 2.40197 -2.85520 1.35320 -0.74123 -0.00433 3.14096 3.13905 0.00116 0.64334 2.76410 -1.40421 2.76578 -1.39665 0.71822 -1.41119 0.70957 2.82444 -0.46698 1.60522 -2.55733 -2.59739 -0.52519 1.59544 1.58791 -2.62307 -0.50244 -0.56663 1.50556 -2.65447 -2.69427 -0.62207 1.50108 1.48326 -2.72773 -0.60458 -3.13728 0.00046 0.00057 3.13830 3.14154 -0.00046 0.00359 -3.13840 0.00008 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -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 -0.00009 -0.00001 -0.00016 0.00011 0.00011 0.00001 -0.00020 -0.00008 -0.00004 0.00008 -0.00015 -0.00005 0.00009 0.00003 -0.00004 0.00006 -0.00005 -0.00002 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00021 0.00010 0.00011 -0.00036 0.00010 0.00011 0.00004 0.00013 -0.00003 -0.00044 0.00012 0.00013 0.00003 0.00017 -0.00001 -0.00025 0.00006 -0.00005 0.00011 0.00006 0.00005 -0.00030 0.00012 0.00000 0.00009 0.00005 0.00003 0.00000 -0.00010 0.00010 0.00009 -0.00002 -0.00007 0.00005 -0.00006 0.00000 0.00012 0.00001 0.00002 -0.00006 -0.00006 -0.00002 -0.00005 0.00007 -0.00004 -0.00004 -0.00003 0.00039 0.00037 0.00029 0.00015 0.00013 0.00006 0.00087 0.00088 0.00076 0.00111 0.00112 0.00100 0.00013 -0.00005 -0.00014 -0.00031 0.00207 0.00188 0.00204 0.00194 0.00176 0.00192 0.00205 0.00187 0.00203 -0.00150 -0.00152 -0.00132 -0.00142 -0.00144 -0.00124 -0.00150 -0.00152 -0.00132 -0.00178 -0.00176 -0.00162 -0.00166 -0.00164 -0.00151 -0.00178 -0.00176 -0.00163 -0.00020 -0.00023 -0.00002 -0.00006 -0.00010 0.00003 -0.00007 0.00006 0.00025 -0.00012 0.00005 -0.00002 -0.00005 0.00002 0.00001 -0.00006 0.00008 -0.00009 0.00006 0.00011 -0.00011 -0.00001 0.00003 -0.00009 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00008 -0.00001 -0.00011 0.00012 -0.00012 0.00013 -0.00010 0.00015 -0.00014 0.00007 -0.00007 0.00008 -0.00011 0.00016 -0.00011 0.00004 -0.00004 0.00001 0.00019 -0.00017 0.00007 -0.00004 -0.00001 -0.00008 0.00009 -0.00013 0.00011 0.00001 -0.00005 0.00007 -0.00001 -0.00010 0.00006 0.00004 0.00002 -0.00002 0.00000 -0.00011 0.00010 0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00010 -0.00031 -0.00029 -0.00037 0.00060 0.00082 0.00075 -0.00161 -0.00139 -0.00145 -0.00035 -0.00015 -0.00017 0.00188 0.00207 0.00205 0.00094 0.00085 -0.00153 -0.00162 0.00039 0.00058 0.00060 0.00056 0.00075 0.00077 0.00067 0.00086 0.00088 -0.00059 -0.00069 -0.00083 -0.00075 -0.00086 -0.00099 -0.00084 -0.00095 -0.00108 -0.00005 -0.00021 -0.00021 -0.00018 -0.00034 -0.00034 -0.00026 -0.00042 -0.00042 0.00002 0.00013 0.00012 0.00023 -0.00010 -0.00020 -0.00021 -0.00031 0.00016 -0.00013 -0.00011 0.00009 0.00006 0.00003 -0.00019 -0.00013 0.00004 -0.00001 -0.00009 0.00006 -0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00006 0.00000 0.00006 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00022 -0.00001 0.00023 -0.00049 0.00024 0.00001 0.00019 -0.00001 0.00004 -0.00051 0.00020 0.00003 0.00019 0.00006 0.00002 -0.00029 0.00007 0.00014 -0.00006 0.00014 0.00001 -0.00031 0.00004 0.00010 -0.00004 0.00017 0.00004 -0.00005 -0.00003 0.00009 -0.00001 0.00004 -0.00003 0.00008 -0.00008 0.00000 0.00001 0.00011 0.00007 -0.00006 -0.00009 -0.00004 -0.00006 -0.00003 -0.00034 -0.00033 -0.00040 0.00098 0.00119 0.00105 -0.00146 -0.00126 -0.00140 0.00053 0.00073 0.00059 0.00299 0.00319 0.00305 0.00107 0.00080 -0.00167 -0.00193 0.00245 0.00246 0.00264 0.00250 0.00251 0.00269 0.00272 0.00272 0.00291 -0.00209 -0.00221 -0.00215 -0.00217 -0.00229 -0.00223 -0.00234 -0.00247 -0.00240 -0.00183 -0.00197 -0.00183 -0.00184 -0.00198 -0.00185 -0.00204 -0.00218 -0.00205 -0.00017 -0.00010 0.00009 0.00017 -0.00020 -0.00018 -0.00028 -0.00025 2.68087 2.78851 2.39074 2.80071 2.80630 2.57993 2.93384 2.92693 2.08348 2.08889 2.92168 2.08377 2.08858 2.09668 2.09193 2.09715 2.08759 2.61561 2.07442 2.75086 2.06428 2.07891 2.08628 2.08630 2.00472 1.95949 2.15569 2.16801 1.81018 1.96955 1.92119 1.95754 1.92066 1.88440 1.79999 1.97105 1.92227 1.96085 1.91900 1.88973 1.81425 1.91916 1.93061 1.95668 1.96564 1.87773 1.80150 1.93353 1.93274 1.93719 1.97104 1.88774 2.20713 2.02587 2.05019 2.07949 2.14975 2.05394 2.12299 1.92631 2.23388 1.83124 1.93202 1.93198 1.93660 1.93648 1.89553 0.00009 3.14134 3.14012 1.04988 -1.05297 0.11426 -1.98337 2.22829 -3.02818 1.15738 -0.91415 0.28853 -1.78605 2.40256 -2.85221 1.35639 -0.73818 -0.00327 -3.14142 3.13738 -0.00077 0.64579 2.76656 -1.40157 2.76828 -1.39414 0.72091 -1.40847 0.71229 2.82735 -0.46907 1.60301 -2.55948 -2.59957 -0.52749 1.59320 1.58557 -2.62554 -0.50485 -0.56846 1.50359 -2.65630 -2.69611 -0.62406 1.49923 1.48122 -2.72992 -0.60662 -3.13745 0.00036 0.00066 3.13847 3.14133 -0.00063 0.00331 -3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.009773 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.689827e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 11 10 11 10 6 7 8 5 6 12 13 7 14 15 16 17 18 19 9 20 10 21 22 23 24 1.4186 1.4757 1.2652 1.482 1.485 1.3652 1.5526 1.5489 1.1025 1.1054 1.5461 1.1027 1.1052 1.1095 1.107 1.1098 1.1047 1.3842 1.0977 1.4557 1.0924 1.1001 1.104 1.104 -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 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 10 6 6 7 5 5 5 6 6 12 4 4 4 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 3 3 9 8 8 10 1 1 2 1 1 1 22 22 23 1 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 9 9 9 10 10 10 11 11 11 11 11 11 11 7 8 8 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 20 10 21 21 2 9 9 22 23 24 23 24 24 114.8629 112.283 123.5123 124.2045 103.7436 112.8332 110.0755 112.1477 110.0459 107.9659 103.1613 112.9214 110.1368 112.3376 109.9468 108.2722 103.9657 109.9555 110.6077 112.1129 112.6149 107.5859 103.2361 110.7804 110.7324 110.9947 112.9225 108.1577 126.4621 116.0753 117.4623 119.1464 123.1695 117.6837 121.6339 110.3741 127.992 104.9213 110.6905 110.6901 110.9627 110.9575 108.6079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 20 20 8 8 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 9 9 9 9 10 10 10 2 9 22 23 24 4 16 17 4 16 17 5 18 19 5 18 19 9 20 9 20 7 14 15 7 14 15 7 14 15 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 10 21 10 21 1 2 1 0.0083 179.9872 179.9354 60.1724 -60.308 6.4903 -113.7067 127.6117 -173.4181 66.3848 -52.2968 16.5017 -102.375 137.623 -163.5906 77.5327 -42.4693 -0.2482 -180.036 179.8542 0.0665 36.8608 158.3715 -80.4555 158.4674 -80.0219 41.1511 -80.8552 40.6555 161.8285 -26.7559 91.9724 -146.5243 -148.8197 -30.0914 91.4119 90.9806 -150.291 -28.7877 -32.4655 86.2624 -152.0899 -154.3701 -35.6422 86.0055 84.9846 -156.2876 -34.6398 -179.7526 0.0263 0.0325 179.8114 179.9967 -0.0261 0.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262354 0.000000 4.735907 4.276986 0.000000 6.636680 6.614193 2.410707 0.000000 7.107902 6.587640 2.410230 1.540936 0.000000 5.107339 5.262050 1.487977 1.538566 2.472025 0.000000 6.088168 5.243346 1.489852 2.470310 1.538995 2.472523 0.000000 3.597995 2.912027 1.365172 3.734755 3.716462 2.525298 2.509918 0.000000 2.319599 2.413786 2.416926 4.453822 4.799727 2.981898 3.787707 1.367295 0.000000 1.390435 1.218125 3.714553 5.880524 6.106916 4.423886 4.933561 2.429028 1.443280 0.000000 1.449183 2.650080 6.060253 8.059393 8.450514 6.537755 7.335214 4.825838 3.661812 2.408884 0.000000 7.180509 7.338832 3.269063 1.103301 2.195978 2.194533 3.351238 4.524330 5.107486 6.537913 8.615403 0.000000 7.118707 7.162687 3.061906 1.105211 2.189230 2.188022 3.080572 4.338930 5.002457 6.413457 8.538368 1.768633 0.000000 8.001266 7.386063 3.277858 2.196428 1.103221 3.352715 2.195243 4.555561 5.687970 6.967635 9.329345 2.810178 2.355830 0.000000 7.559106 7.016758 3.047943 2.188904 1.105268 3.081525 2.188884 4.242943 5.299170 6.565774 8.880453 2.354851 3.016098 1.769227 0.000000 4.885085 5.298637 2.141468 2.209071 3.132644 1.112126 3.194490 2.843180 2.986166 4.370138 6.311385 2.370635 3.017553 4.130608 3.408556 0.000000 4.861440 5.300331 2.137875 2.210980 3.331697 1.111539 3.250211 2.854721 2.975866 4.361010 6.290541 2.866121 2.357991 4.024296 4.086552 1.792441 0.000000 6.423706 5.404720 2.135888 3.105543 2.204536 3.162318 1.111974 2.911500 4.199198 5.220837 7.602868 4.109071 3.375363 2.370673 3.026012 4.057991 3.663828 0.000000 6.277409 5.166783 2.151482 3.341899 2.207145 3.277321 1.109741 2.765797 4.079307 5.040489 7.424163 4.038609 4.089118 2.846128 2.359837 3.741069 4.157800 1.793814 0.000000 3.996004 2.625350 2.101968 4.492861 4.123863 3.491317 2.677026 1.107057 2.141682 2.641216 4.996853 5.327533 5.086817 4.852428 4.592712 3.852809 3.875712 2.861261 2.609557 0.000000 2.421959 3.310859 2.754018 4.275456 4.955269 2.737031 4.237145 2.168474 1.084037 2.156630 3.870681 4.789745 4.768551 5.866679 5.454223 2.550701 2.518825 4.733379 4.679860 3.132480 0.000000 1.999056 3.702872 6.729666 8.541152 9.089895 7.002915 8.086559 5.591088 4.315894 3.264813 1.093776 9.018307 8.983974 9.987813 9.518607 6.691314 6.662238 8.397715 8.245761 5.904378 4.267517 0.000000 2.088884 2.637233 6.320801 8.403242 8.659459 6.910557 7.503460 5.042297 4.008838 2.693478 1.094432 8.920248 8.992761 9.577361 8.976376 6.604064 6.827856 7.838061 7.431513 5.073879 4.352499 1.814982 0.000000 2.088917 2.636362 6.311064 8.399573 8.719900 6.911544 7.509808 5.040819 4.008919 2.692862 1.094454 9.063838 8.789435 9.515163 9.241540 6.850038 6.594622 7.619488 7.628596 5.073232 4.353266 1.814960 1.797338 0.000000 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1.45604 1.51979 1.67469 1.78169 22.33993 22.47238 22.53681 22.54450 22.55587 22.60633 22.66323 22.73902 31.51027 41.54533 41.59386 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 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 -18.76657 -18.71853 -14.03245 -9.98883 -9.94413 -9.94215 -9.93883 -9.92237 -9.91493 -9.91445 -9.87680 -0.98982 -0.90658 -0.88132 -0.74666 -0.69034 -0.68184 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13234 0.85934 0.94717 0.88249 0.98476 1.18371 1.27248 0.15793 0.38208 0.48660 1.13242 0.85929 0.96836 0.83229 1.26904 1.09731 1.05501 0.41598 0.24357 0.39142 1.15917 0.83113 0.82286 0.67261 0.96326 0.92756 1.18728 0.07561 0.06205 0.41841 1.17427 0.81424 0.72408 0.62825 0.85910 0.87866 0.93347 0.09807 0.11417 0.24321 1.17427 0.81426 0.72488 0.62406 0.89209 0.84661 0.93196 0.13913 0.07328 0.24262 1.17434 0.81428 0.73471 0.63239 0.88208 0.79030 0.95606 0.08430 0.07654 0.21897 1.17435 0.81427 0.73568 0.62543 0.80368 0.86847 0.95370 0.05016 0.11092 0.22105 1.17443 0.81428 0.77008 0.41081 0.85899 0.97181 0.75698 -0.01302 0.11211 0.20998 1.17419 0.81420 0.73837 0.51046 0.88256 0.93049 0.87343 0.04993 0.12316 0.31138 1.17454 0.81395 0.80360 0.19729 0.90449 0.83130 0.75676 0.06164 0.06917 0.17028 1.17433 0.81431 0.75312 0.65403 0.69991 0.97102 0.97827 0.06941 0.18729 0.20581 0.51452 0.25081 0.51534 0.25012 0.51453 0.25031 0.51519 0.24934 0.51209 0.25530 0.51236 0.24737 0.51396 0.25667 0.51405 0.24989 0.50677 0.23019 0.51487 0.22232 0.51704 0.26039 0.51464 0.25319 0.51462 0.25310 -4.9517 -1.3061 0.0566 5.1214 -54.1784 -67.2909 -66.3338 -5.0927 0.0347 0.0368 8.4226 -4.6899 -3.7328 -5.0927 0.0347 0.0368 18.0023 0.0921 0.2165 -18.3271 -16.4473 0.3290 1.1213 2.1343 0.1847 0.2206 -2903.4497 -408.4173 -100.4969 -64.0978 1.4964 -9.1419 -2.8162 -6.6593 -1.8012 -638.1145 -542.5845 -81.1931 -4.7470 -3.2998 8.7697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344287 0.000000 4.814631 4.280099 0.000000 6.723758 6.608549 2.388224 0.000000 7.143934 6.541258 2.376376 1.552623 0.000000 5.196323 5.283114 1.482024 1.548935 2.439784 0.000000 6.157447 5.222228 1.485000 2.427829 1.546133 2.463866 0.000000 3.650851 2.916287 1.365222 3.710071 3.687001 2.508867 2.519605 0.000000 2.359893 2.446819 2.454740 4.478029 4.795614 3.008559 3.823358 1.384153 0.000000 1.418568 1.265184 3.748272 5.907624 6.098161 4.460507 4.959546 2.448972 1.455658 0.000000 1.475686 2.715236 6.139117 8.155630 8.485497 6.640916 7.396231 4.879800 3.713496 2.439320 0.000000 7.345532 7.447141 3.319194 1.102509 2.225911 2.214119 3.403771 4.591374 5.207706 6.657494 8.804225 0.000000 7.098687 6.973985 2.901977 1.105397 2.193351 2.189723 2.839863 4.146959 4.901239 6.294400 8.513062 1.785848 0.000000 8.143549 7.418317 3.332033 2.227113 1.102655 3.414516 2.214109 4.612974 5.784572 7.055128 9.465884 2.741152 2.467028 0.000000 7.331222 6.761398 2.833455 2.194019 1.105241 2.849193 2.185869 4.018951 5.054956 6.319435 8.654568 2.468897 3.090286 1.789303 0.000000 5.074119 5.406543 2.133016 2.219014 2.981980 1.109500 3.162713 2.875333 3.093509 4.495106 6.519720 2.440897 3.080647 4.028965 2.986643 0.000000 4.875456 5.276735 2.139336 2.223374 3.373701 1.107012 3.260018 2.796340 2.926925 4.331850 6.328717 2.802107 2.408657 4.226421 3.916025 1.788477 0.000000 6.528231 5.464078 2.146213 2.903860 2.202650 3.086104 1.109780 2.974549 4.264744 5.302266 7.710920 3.959425 2.892964 2.445225 3.083852 3.986900 3.612228 0.000000 6.327990 5.088020 2.141745 3.386457 2.222925 3.314409 1.104703 2.758541 4.107785 5.038054 7.450332 4.247601 3.909344 2.769333 2.431860 3.780933 4.176496 1.793346 0.000000 4.002152 2.565851 2.094358 4.461251 4.106901 3.470345 2.693434 1.097738 2.126577 2.616306 4.993503 5.404813 4.847879 4.906422 4.424506 3.867903 3.820431 2.983420 2.575925 0.000000 2.483633 3.373001 2.799172 4.319411 4.956248 2.776342 4.278820 2.182572 1.092363 2.188537 3.957170 4.881466 4.745979 5.977082 5.193244 2.684330 2.467057 4.772850 4.734243 3.123528 0.000000 2.055213 3.786857 6.869446 8.719160 9.191446 7.180655 8.205986 5.691865 4.414807 3.327282 1.100101 9.281502 9.069543 10.197026 9.344578 6.979988 6.774644 8.547962 8.332959 5.938223 4.412341 0.000000 2.132526 2.693891 6.391559 8.508735 8.675172 7.012568 7.560616 5.097959 4.068503 2.731893 1.103993 9.150014 8.967888 9.665533 8.733554 6.808189 6.862263 7.954867 7.457701 5.070613 4.447828 1.816046 0.000000 2.132526 2.695627 6.393525 8.474958 8.765762 7.014077 7.563322 5.098822 4.068976 2.732889 1.104000 9.217104 8.718059 9.679751 9.044827 7.056325 6.645334 7.725934 7.626182 5.071775 4.449109 1.815995 1.793163 0.000000 3.7065173 0.4021239 0.3685190 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= 134 134 134 134 134 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= 4278 NPrTT= 21591 LenC2= 3922 LenP2D= 13505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.934036283917 -516.910102407939 0.023933875978 -517.088228417339 -0.178126009400 -517.083394687208 0.004833730131 -517.149557995937 -0.066163308729 -517.167383408624 -0.017825412687 -517.167905778321 -0.000522369697 -517.168038592425 -0.000132814105 -517.168050790467 -0.000012198042 -517.168103265482 -0.000052475015 -517.168103297368 -0.000000031886 -517.168103444813 -0.000000147445 -517.168103451842 -0.000000007029 -517.168103464079 -0.000000012236 -517.168103464353 -0.000000000275 -517.168103464383 -0.000000000030 -517.168103464383 0.000000000000 -517.168103464 17 5.150575403287e+02 -2.406051315577e+03 7.744883773749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94815129e+00 -5.13842894e-01 2.22645280e-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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004880325 -0.024452050 -0.000021741 0.016181290 0.068787525 -0.000064610 -0.014214243 0.001836220 0.004997170 -0.005162958 -0.008038055 -0.005032463 -0.008102393 0.005419952 0.005450354 0.010607236 0.001282067 -0.000004405 0.006507655 0.004225102 -0.005013464 -0.011100807 0.006296448 -0.002207762 0.005638076 -0.002869593 0.000374561 -0.016190679 -0.044596934 0.000535111 0.000629916 -0.004377534 -0.000012022 0.000485303 -0.000380347 -0.000113896 0.001503845 0.000718925 -0.000208292 0.000028573 0.000577132 0.000152430 0.001848682 0.000031770 -0.000003233 0.000757611 0.001367566 -0.001440725 -0.000116535 0.000578668 0.002509343 -0.000429887 -0.000327207 0.001939420 0.000562409 -0.001397383 -0.001858689 -0.000182153 -0.006626241 0.000099938 -0.002702135 -0.005011225 -0.000390995 0.007366828 -0.001039411 0.000134366 0.005418706 0.004012856 0.003575678 0.005545986 0.003981748 -0.003396073 0.068787525 0.011206076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.177126296759 -517.177145330523 -0.000019033764 -517.177144852240 0.000000478283 -517.177145460898 -0.000000608658 -517.177145479761 -0.000000018863 -517.177145484531 -0.000000004770 -517.177145484936 -0.000000000404 -517.177145484949 -0.000000000013 -517.177145484971 -0.000000000023 -517.177145485 9 5.146730314063e+02 -2.397958897590e+03 7.706661294340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.773362 -18.720277 -14.036350 -9.993504 -9.947023 -9.943497 -9.940960 -9.926167 -9.917680 -9.917309 -9.883372 -0.967417 -0.890324 -0.886622 -0.747561 -0.688582 -0.680599 -0.632636 -0.586027 -0.552254 -0.521234 -0.483635 -0.470120 -0.451509 -0.425600 -0.400136 -0.396282 -0.392897 -0.382397 -0.372631 -0.366005 -0.345579 -0.331849 -0.328057 -0.325674 -0.319285 -0.305874 -0.276920 -0.273100 -0.223034 -0.196736 -0.171843 -0.045102 0.055436 0.066857 0.068209 0.074886 0.081634 0.087730 0.105103 0.110396 0.118319 0.131475 0.146253 0.154564 0.170734 0.174775 0.180297 0.182160 0.193549 0.195088 0.195683 0.219180 0.234201 0.236946 0.239378 0.250054 0.265200 0.269896 0.272437 0.280886 0.302737 0.308847 0.321151 0.327926 0.338782 0.356328 0.366865 0.374236 0.382771 0.393009 0.407796 0.419786 0.428186 0.442341 0.453978 0.481045 0.486791 0.510138 0.537654 0.568370 0.586564 0.637452 0.709765 0.715837 0.742640 0.782573 0.816748 0.828842 0.854118 0.862011 0.874944 0.884607 0.889347 0.923324 0.954961 0.964806 0.986308 1.015833 1.057053 1.062483 1.063422 1.077796 1.088323 1.109020 1.148153 1.179723 1.205061 1.228293 1.288995 1.354976 1.371607 1.525315 1.676260 1.767262 22.336517 22.480268 22.528209 22.535016 22.552213 22.603456 22.642283 22.721623 31.509394 41.537788 41.585799 29.116439 29.117722 22.046350 15.957925 15.958779 15.958673 15.956700 15.958716 15.957896 15.957560 15.954480 2.472715 2.674927 1.927118 1.503300 1.521127 1.609262 1.642421 1.617938 1.357932 1.492419 1.587455 1.034087 1.173083 1.475425 1.335280 1.120808 1.242205 1.431741 1.239688 1.874799 1.510239 1.449548 1.332305 1.303954 1.407457 1.110166 2.200427 1.384422 2.304552 2.418172 1.640301 1.880804 1.749348 1.289909 1.684288 1.461689 1.424361 1.213064 1.226023 1.159591 1.212696 1.347075 1.194289 1.356732 1.272967 1.467737 1.282217 1.686888 1.097481 1.351777 1.408253 1.999972 1.606128 1.276071 1.208987 1.214910 1.448717 1.199370 1.472611 1.506485 2.160741 1.705301 1.559983 2.159845 1.549727 1.749513 1.400634 1.467740 1.711600 1.759941 2.324547 2.150940 2.258966 2.219247 2.101846 1.923469 1.659173 2.643862 2.108211 2.233920 3.094310 2.199855 2.454673 2.456406 2.580230 2.607080 2.828942 2.718574 2.950783 2.939555 2.631731 3.012169 2.968419 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13242 0.85927 0.95134 0.89894 0.97127 1.16442 1.27258 0.17143 0.38624 0.48783 1.13251 0.85921 0.97170 0.85595 1.27134 1.05503 1.05510 0.44017 0.25161 0.40550 1.15916 0.83114 0.82276 0.66786 0.96673 0.93420 1.18375 0.06397 0.06020 0.40509 1.17429 0.81425 0.72378 0.63740 0.85731 0.87972 0.92426 0.10260 0.12710 0.21417 1.17429 0.81426 0.72502 0.63289 0.89325 0.84654 0.92107 0.14825 0.08267 0.20859 1.17433 0.81428 0.73444 0.63374 0.87976 0.79561 0.95614 0.08459 0.07343 0.22734 1.17434 0.81427 0.73599 0.62770 0.80592 0.87032 0.95158 0.05074 0.11204 0.22334 1.17443 0.81428 0.77115 0.40819 0.85762 0.97585 0.75168 -0.01108 0.12629 0.20833 1.17422 0.81424 0.73792 0.51472 0.87229 0.92371 0.87081 0.04149 0.12595 0.31552 1.17464 0.81397 0.80257 0.24216 0.88345 0.81739 0.74186 0.05571 0.05523 0.18178 1.17436 0.81434 0.75027 0.66374 0.69757 0.95919 0.97270 0.07578 0.18754 0.21031 0.51356 0.25165 0.51408 0.25943 0.51328 0.25397 0.51369 0.25779 0.51262 0.25439 0.51348 0.24704 0.51389 0.25997 0.51481 0.24544 0.51017 0.22170 0.51157 0.23477 0.51418 0.26330 0.51057 0.25575 0.51058 0.25578 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 O N C C C C C C C C H H H H H H H H H H H H H -0.295741 -0.298114 -0.094852 -0.454875 -0.446837 -0.373658 -0.366248 -0.076737 -0.390882 0.231222 -0.505806 0.234787 0.226497 0.232742 0.228520 0.232988 0.239474 0.226138 0.239753 0.268126 0.253653 0.222527 0.233677 0.233645 0.00000 -1.97610056e+00 -5.09657585e-01 1.00580948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0227 -1.2954 0.0256 5.1872 -53.4139 -67.6710 -66.6724 -4.9898 0.4231 0.0373 9.1719 -5.0853 -4.0866 -4.9898 0.4231 0.0373 27.5009 1.7670 -0.3126 -19.2870 -13.9905 0.6608 1.3277 2.8496 0.5825 1.3269 -2892.8984 -402.4720 -105.1402 -61.1052 4.3430 -4.9753 -0.3721 -7.2887 -0.4470 -644.7934 -557.7570 -83.4292 -4.1544 -3.3904 9.5430 0 -517.1771455 7.379E-9 3.002E-5 6.8190768,-3.780777,-3.0382997,-3.7098124,0.3145378,0.0277293 C01 [X(C8H13N1O2)] -1.9761006 -0.5096576 0.0100581 @ 0.000090433 -0.000063520 0.000004467 -0.000001615 0.000009533 -0.000002299 -0.000048755 0.000008142 -0.000097634 0.000018493 0.000027133 -0.000060036 0.000048336 -0.000032347 0.000086037 0.000003831 0.000022623 0.000043184 -0.000004939 -0.000022664 -0.000037893 0.000022083 -0.000004713 0.000067207 -0.000012122 -0.000005390 0.000010033 -0.000059573 0.000076423 -0.000013408 -0.000056656 0.000005890 0.000007349 -0.000008063 -0.000007985 0.000000899 0.000011212 -0.000004724 0.000004256 -0.000013340 -0.000006458 0.000004168 -0.000001340 -0.000005712 -0.000006187 0.000006783 -0.000009588 0.000012000 -0.000004146 -0.000013913 0.000011644 -0.000001222 -0.000010516 -0.000000071 -0.000012063 0.000004395 -0.000008066 -0.000000590 0.000000410 -0.000017562 0.000005272 -0.000000003 -0.000003967 0.000003627 0.000005053 0.000002756 0.000007522 0.000017640 0.000001529 0.000006833 0.000010292 -0.000008405 142.09109999999998 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260134 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11250.inp" -scrdir="/scratch/" chk=000260134-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 000260134 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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| 0.000090 0.000031 0.014628 0.004072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.610633e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.4426265743 136 316 136 42 42 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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344287 0.000000 4.814631 4.280099 0.000000 6.723758 6.608549 2.388224 0.000000 7.143933 6.541258 2.376375 1.552623 0.000000 5.196323 5.283113 1.482023 1.548935 2.439784 0.000000 6.157447 5.222228 1.485000 2.427829 1.546132 2.463865 0.000000 3.650850 2.916288 1.365223 3.710070 3.687001 2.508866 2.519606 0.000000 2.359893 2.446819 2.454740 4.478029 4.795613 3.008559 3.823357 1.384153 0.000000 1.418568 1.265185 3.748272 5.907624 6.098160 4.460506 4.959545 2.448971 1.455658 0.000000 1.475686 2.715237 6.139117 8.155630 8.485496 6.640916 7.396231 4.879800 3.713497 2.439321 0.000000 7.345531 7.447141 3.319194 1.102509 2.225911 2.214119 3.403770 4.591374 5.207706 6.657493 8.804225 0.000000 7.098686 6.973985 2.901976 1.105397 2.193351 2.189722 2.839862 4.146959 4.901238 6.294399 8.513061 1.785848 0.000000 8.143548 7.418317 3.332032 2.227112 1.102655 3.414516 2.214109 4.612974 5.784572 7.055127 9.465884 2.741152 2.467028 0.000000 7.331221 6.761398 2.833455 2.194019 1.105241 2.849193 2.185869 4.018950 5.054955 6.319435 8.654568 2.468897 3.090286 1.789303 0.000000 5.074118 5.406543 2.133016 2.219014 2.981980 1.109501 3.162713 2.875333 3.093509 4.495106 6.519720 2.440897 3.080646 4.028965 2.986643 0.000000 4.875456 5.276735 2.139337 2.223374 3.373701 1.107012 3.260018 2.796340 2.926925 4.331850 6.328717 2.802107 2.408657 4.226421 3.916025 1.788477 0.000000 6.528231 5.464078 2.146214 2.903860 2.202650 3.086105 1.109780 2.974550 4.264744 5.302267 7.710921 3.959425 2.892964 2.445225 3.083852 3.986900 3.612228 0.000000 6.327990 5.088020 2.141745 3.386457 2.222925 3.314409 1.104704 2.758541 4.107785 5.038054 7.450332 4.247601 3.909344 2.769333 2.431859 3.780933 4.176496 1.793346 0.000000 4.002151 2.565851 2.094359 4.461251 4.106901 3.470345 2.693435 1.097739 2.126576 2.616305 4.993503 5.404813 4.847879 4.906422 4.424506 3.867904 3.820431 2.983420 2.575926 0.000000 2.483633 3.373001 2.799172 4.319411 4.956247 2.776342 4.278819 2.182571 1.092363 2.188537 3.957170 4.881466 4.745979 5.977082 5.193244 2.684330 2.467057 4.772850 4.734243 3.123528 0.000000 2.055214 3.786857 6.869447 8.719160 9.191446 7.180655 8.205987 5.691865 4.414808 3.327282 1.100101 9.281501 9.069543 10.197026 9.344578 6.979988 6.774645 8.547962 8.332959 5.938223 4.412342 0.000000 2.132526 2.693891 6.391559 8.508735 8.675172 7.012568 7.560615 5.097958 4.068503 2.731893 1.103993 9.150013 8.967888 9.665532 8.733553 6.808189 6.862263 7.954867 7.457701 5.070612 4.447828 1.816046 0.000000 2.132526 2.695627 6.393525 8.474958 8.765761 7.014076 7.563322 5.098822 4.068976 2.732889 1.104000 9.217103 8.718059 9.679750 9.044826 7.056325 6.645334 7.725934 7.626182 5.071775 4.449109 1.815995 1.793163 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,9,6,7,8,10,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,8.3,10.1/rA:24OO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s8;s1s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7065181 0.4021239 0.3685190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 3922 LenP2D= 13505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.946764856621 -516.881738026163 0.065026830458 -517.078730192550 -0.196992166387 -517.076401791809 0.002328400740 -517.141175394401 -0.064773602591 -517.176484386747 -0.035308992347 -517.176854512672 -0.000370125925 -517.177111317687 -0.000256805015 -517.177131249237 -0.000019931550 -517.177153625796 -0.000022376559 -517.177151567379 0.000002058417 -517.177153937532 -0.000002370153 -517.177153995784 -0.000000058252 -517.177154008685 -0.000000012901 -517.177154009250 -0.000000000564 -517.177154009280 -0.000000000031 -517.177154009280 0.000000000000 -517.177154009 17 5.146729870133e+02 -2.397958867317e+03 7.706660997203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691319. 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= 9316 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= 5.26D-15 1.33D-09 XBig12= 3.60D+02 1.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 1.25D+02 2.78D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 3.58D-01 6.81D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 1.41D-04 1.36D-03. 37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 1.00D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.12D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 2.20D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.306 -4.364 92.148 1.042 -0.882 64.248 275.482 -11.478 171.910 3.310 -3.569 101.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT690.200S 2018-02-20T09:14:17.000+01:00 -18.77336 -18.72028 -14.03635 -9.99351 -9.94702 -9.94350 -9.94096 -9.92617 -9.91768 -9.91731 -9.88337 -0.96742 -0.89033 -0.88662 -0.74756 -0.68858 -0.68060 -0.63264 -0.58603 -0.55225 -0.52123 -0.48364 -0.47012 -0.45151 -0.42560 -0.40014 -0.39628 -0.39290 -0.38240 -0.37263 -0.36601 -0.34558 -0.33185 -0.32806 -0.32567 -0.31929 -0.30587 -0.27692 -0.27310 -0.22304 -0.19674 -0.17184 -0.04510 0.05543 0.06686 0.06821 0.07489 0.08163 0.08773 0.10510 0.11040 0.11832 0.13148 0.14625 0.15456 0.17073 0.17477 0.18030 0.18216 0.19355 0.19509 0.19568 0.21918 0.23420 0.23695 0.23938 0.25005 0.26520 0.26989 0.27244 0.28088 0.30274 0.30885 0.32115 0.32792 0.33878 0.35633 0.36686 0.37424 0.38277 0.39301 0.40780 0.41979 0.42818 0.44234 0.45398 0.48104 0.48679 0.51014 0.53765 0.56837 0.58656 0.63745 0.70976 0.71583 0.74264 0.78257 0.81674 0.82884 0.85412 0.86201 0.87494 0.88461 0.88935 0.92332 0.95496 0.96481 0.98631 1.01582 1.05705 1.06248 1.06342 1.07780 1.08832 1.10902 1.14815 1.17972 1.20506 1.22829 1.28899 1.35497 1.37161 1.52531 1.67626 1.76726 22.33652 22.48027 22.52821 22.53501 22.55221 22.60346 22.64228 22.72162 31.50939 41.53779 41.58580 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 O N C C C C C C C C H H H H H H H H H H H H H -0.295737 -0.298108 -0.094884 -0.454845 -0.446846 -0.373652 -0.366244 -0.076719 -0.390893 0.231209 -0.505801 0.234780 0.226490 0.232742 0.228522 0.232990 0.239476 0.226142 0.239753 0.268120 0.253659 0.222524 0.233678 0.233645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.295737 -0.298108 -0.094884 0.006426 0.014417 0.098813 0.099651 0.191401 -0.137235 0.231209 0.184046 0.00000 -1.97107780e+00 -5.28344627e-01 2.07755494e-02 1.74305719e+02 -4.36443780e+00 9.21478667e+01 1.04202673e+00 -8.82478669e-01 6.42478587e+01 -12.3041 -2.9270 -0.0007 -0.0005 -0.0004 14.6519 49.9666 62.0530 76.9767 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 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 49.8279 61.9934 76.9600 86.3387 117.9475 171.3393 209.3789 221.6285 250.2512 271.3703 336.7991 361.9244 515.0000 570.2138 611.1662 686.4955 688.1402 792.7455 817.5540 855.2816 866.8472 897.4124 913.9506 926.1335 970.9563 976.9180 1001.0114 1057.6114 1111.0126 1111.3646 1122.9369 1138.8554 1145.5419 1164.9960 1172.6191 1219.4439 1233.4908 1277.5244 1295.5899 1308.9868 1312.8419 1335.3548 1359.6616 1408.0313 1434.5214 1448.1877 1466.7439 1468.6646 1475.4079 1489.1741 1496.3198 1607.8388 1651.9534 2958.4997 2962.5173 2993.2013 3008.2678 3013.5713 3023.9593 3045.2710 3083.0462 3089.1587 3095.6864 3123.6031 3133.0309 3176.9109 3.0171 2.7540 1.2842 3.9002 2.9767 2.5929 4.4162 2.4592 2.3764 5.3726 4.3678 2.2652 4.2705 1.8547 4.9772 5.5858 4.4277 2.0837 1.7663 1.9781 2.0355 3.9802 2.4641 1.4943 1.3508 1.6683 4.1816 1.9372 1.2997 1.7293 2.1060 2.3797 1.4557 1.3828 1.7276 1.2909 1.2496 1.7980 1.2601 1.3719 1.2323 1.4100 1.6591 1.8496 1.9472 1.0516 1.0540 1.0897 1.0887 1.0805 1.0959 10.0920 6.0262 1.0640 1.0634 1.0297 1.0788 1.0645 1.0866 1.0962 1.1004 1.1038 1.1051 1.0916 1.1039 1.0913 0.0044 0.0062 0.0045 0.0171 0.0244 0.0448 0.1141 0.0712 0.0877 0.2331 0.2919 0.1748 0.6673 0.3553 1.0954 1.5510 1.2353 0.7715 0.6956 0.8525 0.9011 1.8886 1.2127 0.7551 0.7503 0.9381 2.4687 1.2766 0.9452 1.2584 1.5647 1.8185 1.1255 1.1057 1.3996 1.1310 1.1202 1.7290 1.2462 1.3850 1.2514 1.4814 1.8071 2.1605 2.3609 1.2995 1.3360 1.3848 1.3964 1.4118 1.4457 15.3714 9.6892 5.4868 5.4990 5.4356 5.7519 5.6960 5.8545 5.9896 6.1623 6.2061 6.2400 6.2750 6.3843 6.4893 0.8655 2.4709 1.4296 0.7945 3.6970 0.2022 3.7437 2.3813 4.2550 15.6434 6.1708 5.0729 0.7704 2.5314 0.1135 3.0512 12.4590 12.6196 53.1401 1.2690 6.4442 13.5034 12.2100 1.3330 27.3537 12.0044 68.5158 21.3024 19.6227 203.2734 240.0765 70.9676 4.1130 1.5722 50.0610 12.3101 25.3230 7.0921 35.7251 16.3322 1.6643 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