Gaussian 09 GINC-KIMIK2072 CBGUSER 000266961 EM64L-G09RevD.01 3-Mar-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10151.inp" -scrdir="/scratch/" chk=000266961.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 000266961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 4 6 4 7 8 22 23 5 13 8 9 7 14 15 16 17 10 11 18 12 19 12 20 21 1.439 1.4505 1.4482 1.4497 1.4088 1.0173 1.0089 1.5053 1.1075 1.4164 1.4007 1.5377 1.1014 1.1014 1.1012 1.1013 1.4168 1.3941 1.0942 1.3902 1.086 1.4015 1.0858 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 22 1 1 1 2 2 5 4 4 8 1 1 1 7 7 14 2 2 2 6 6 16 3 3 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 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 12 12 12 6 7 22 23 23 2 5 13 5 13 13 8 9 9 7 14 15 14 15 15 6 16 17 16 17 17 5 10 10 11 18 18 12 19 19 12 20 20 11 21 21 108.4926 108.4445 116.8935 116.7866 112.5367 104.3053 112.0528 106.663 111.9503 106.4036 114.7347 121.8801 118.9515 119.119 104.8868 104.3357 107.6762 114.5916 113.5841 110.9002 104.7648 107.6461 104.4727 113.5857 114.4933 111.0117 121.1213 119.1614 119.597 121.1585 118.6717 120.1698 119.9235 119.96 120.11 119.5423 120.2775 120.1796 120.6563 119.6762 119.6675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 22 22 23 23 1 1 2 2 13 13 4 4 9 9 4 4 8 8 1 1 1 14 14 14 15 15 15 3 3 5 5 5 5 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 13 7 14 15 1 5 13 6 16 17 5 10 5 10 8 9 8 9 8 9 3 10 3 10 11 18 11 18 2 16 17 2 16 17 2 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 29.7291 -91.5705 142.096 -18.6698 -139.492 102.6102 -29.4572 91.9104 -142.0103 17.8636 -103.3382 138.5822 -25.036 158.9683 -162.5517 21.4526 162.1088 -20.4726 45.3208 -137.2606 -76.0714 101.3472 2.0364 178.0149 -175.378 0.6005 -177.9155 2.1331 -0.4246 179.6241 0.4065 117.6085 -113.4272 114.1985 -128.5995 0.3649 -116.9077 0.2943 129.2586 175.4354 -3.6372 -0.6223 -179.6949 0.2593 179.9795 -179.7901 -0.0699 0.4597 -179.6226 179.5309 -0.5514 -0.2753 179.8071 -179.9958 0.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4285 LenP2D= 15189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00582 0.00929 0.01509 0.01616 0.01808 0.01875 0.02021 0.02087 0.02111 0.02135 0.02166 0.02195 0.03528 0.04395 0.04782 0.05503 0.06362 0.06708 0.08727 0.09840 0.10207 0.11097 0.11480 0.12389 0.15845 0.15973 0.16000 0.16009 0.16034 0.16210 0.16755 0.21663 0.21929 0.22125 0.22655 0.24611 0.25432 0.28027 0.31446 0.32588 0.33257 0.33509 0.33532 0.33553 0.33687 0.34363 0.34827 0.35311 0.35494 0.35550 0.36698 0.39063 0.39792 0.40766 0.43304 0.44400 0.44915 0.45557 0.46024 0.46735 0.49946 0.54668 RFO step: Lambda=-1.39748898D-07. 1 2 3 0.00224894 0.00000258 0.00000000 0.00000419 0.00000379 0.00000379 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.76017 2.81047 2.81254 2.80395 2.63712 1.93096 1.92082 2.88455 2.08527 2.71320 2.67160 2.95184 2.08114 2.08877 2.08999 2.07985 2.69596 2.66861 2.07061 2.66020 2.07399 2.67501 2.06857 2.07185 1.84549 1.81982 2.06931 2.08846 2.08697 1.81441 1.97710 1.87568 1.96775 1.84488 1.97193 2.10000 2.09372 2.08541 1.83503 1.85533 1.92245 1.98036 1.94295 1.92333 1.82190 1.92216 1.86019 1.94346 1.98571 1.92536 2.10948 2.10405 2.06958 2.12160 2.05752 2.10379 2.11001 2.07780 2.09535 2.07547 2.10181 2.10580 2.10411 2.08299 2.09608 0.65324 -1.48873 2.60369 -0.34122 -2.44596 1.75377 -0.71445 1.43365 -2.68718 0.48670 -1.60121 2.59339 -0.30740 2.84725 3.12961 0.00108 2.89040 -0.34833 0.83587 -2.40287 -1.25459 1.78986 -0.09949 3.02929 3.13878 -0.01562 -3.04304 0.07336 0.00223 3.11863 -0.09549 1.97799 -2.11625 1.92476 -2.28494 -0.09600 -2.17685 -0.10336 2.08559 -3.14116 -0.00693 0.01320 -3.13575 0.01384 3.14000 -3.10190 0.02426 0.00286 3.14015 -3.13130 0.00599 -0.01636 3.12956 3.14070 0.00344 -0.00006 0.00003 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00012 0.00001 0.00003 -0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00010 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00005 0.00005 0.00007 0.00010 0.00003 0.00003 -0.00019 -0.00003 0.00006 -0.00017 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00016 0.00005 0.00000 0.00005 -0.00002 -0.00009 -0.00002 -0.00002 -0.00002 0.00003 -0.00030 -0.00029 -0.00049 -0.00001 0.00005 0.00009 -0.00002 -0.00009 -0.00003 -0.00058 0.00052 0.00007 0.00006 -0.00009 -0.00008 0.00000 -0.00009 0.00018 -0.00002 -0.00007 -0.00016 0.00000 0.00008 0.00015 -0.00028 0.00024 0.00003 -0.00010 0.00002 0.00008 -0.00008 0.00014 -0.00006 0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00023 -0.00024 -0.00031 0.00023 0.00024 0.00012 0.00012 0.00017 0.00005 0.00005 0.00010 0.00006 -0.00281 -0.00256 0.00143 0.00168 0.00181 0.00196 0.00180 0.00195 0.00196 0.00211 0.00032 0.00008 0.00015 -0.00010 -0.00010 -0.00039 0.00001 -0.00028 -0.00015 -0.00025 0.00001 -0.00022 -0.00032 -0.00006 -0.00005 -0.00015 0.00011 -0.00013 -0.00009 0.00012 0.00016 0.00006 0.00005 0.00035 0.00035 -0.00005 -0.00010 -0.00010 -0.00015 -0.00004 0.00001 -0.00003 0.00002 -0.00020 0.00012 0.00013 -0.00003 0.00005 -0.00003 -0.00002 -0.00027 0.00006 0.00009 -0.00006 -0.00017 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00005 -0.00003 -0.00006 -0.00001 0.00001 0.00031 0.00003 0.00021 0.00011 -0.00007 -0.00004 0.00000 0.00019 -0.00016 -0.00005 0.00006 -0.00015 0.00017 0.00000 0.00001 0.00003 0.00000 0.00005 0.00006 -0.00014 -0.00007 0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00011 -0.00011 -0.00005 0.00008 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00084 -0.00061 -0.00084 0.00121 0.00113 0.00128 0.00005 -0.00007 -0.00013 0.00074 0.00071 0.00071 -0.00024 -0.00033 -0.00118 -0.00127 0.00081 0.00111 0.00098 0.00128 0.00111 0.00142 0.00008 0.00016 -0.00024 -0.00015 -0.00013 -0.00050 0.00016 -0.00021 -0.00122 -0.00123 -0.00120 -0.00116 -0.00116 -0.00113 -0.00126 -0.00126 -0.00123 0.00014 0.00001 0.00005 -0.00007 -0.00007 -0.00009 0.00031 0.00029 0.00004 0.00002 0.00017 0.00015 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00017 0.00018 0.00004 0.00015 0.00000 0.00001 -0.00046 0.00003 0.00014 -0.00023 -0.00022 -0.00002 -0.00003 -0.00005 -0.00002 -0.00020 0.00006 0.00001 0.00010 -0.00005 -0.00015 -0.00003 -0.00001 0.00030 0.00008 -0.00010 -0.00018 -0.00057 -0.00004 0.00005 0.00029 -0.00018 -0.00014 0.00004 -0.00073 0.00069 0.00008 0.00009 -0.00007 -0.00008 0.00005 -0.00004 0.00004 -0.00007 -0.00007 -0.00015 0.00005 0.00008 0.00014 -0.00033 0.00029 0.00004 -0.00011 0.00012 -0.00003 -0.00013 0.00022 -0.00009 0.00004 -0.00003 0.00000 0.00008 -0.00007 -0.00001 -0.00108 -0.00085 -0.00114 0.00144 0.00137 0.00140 0.00017 0.00009 -0.00008 0.00079 0.00081 0.00077 -0.00305 -0.00289 0.00025 0.00041 0.00262 0.00308 0.00277 0.00323 0.00307 0.00352 0.00040 0.00024 -0.00009 -0.00025 -0.00024 -0.00089 0.00017 -0.00049 -0.00137 -0.00148 -0.00119 -0.00138 -0.00148 -0.00119 -0.00131 -0.00141 -0.00112 0.00000 -0.00008 0.00017 0.00009 -0.00001 -0.00004 0.00066 0.00064 -0.00001 -0.00008 0.00007 0.00000 -0.00008 0.00000 -0.00005 0.00003 2.76022 2.81064 2.81273 2.80400 2.63728 1.93097 1.92083 2.88409 2.08530 2.71335 2.67137 2.95163 2.08113 2.08874 2.08994 2.07983 2.69575 2.66866 2.07062 2.66031 2.07394 2.67486 2.06855 2.07184 1.84579 1.81990 2.06921 2.08827 2.08640 1.81437 1.97714 1.87597 1.96757 1.84473 1.97196 2.09927 2.09441 2.08549 1.83512 1.85525 1.92236 1.98041 1.94291 1.92337 1.82183 1.92208 1.86004 1.94350 1.98579 1.92550 2.10915 2.10435 2.06962 2.12149 2.05765 2.10375 2.10988 2.07803 2.09526 2.07551 2.10178 2.10580 2.10419 2.08292 2.09607 0.65216 -1.48958 2.60254 -0.33978 -2.44459 1.75518 -0.71429 1.43374 -2.68725 0.48749 -1.60040 2.59416 -0.31046 2.84437 3.12985 0.00149 2.89302 -0.34526 0.83864 -2.39964 -1.25152 1.79339 -0.09909 3.02953 3.13870 -0.01587 -3.04327 0.07247 0.00240 3.11814 -0.09687 1.97652 -2.11743 1.92338 -2.28642 -0.09719 -2.17815 -0.10477 2.08446 -3.14116 -0.00701 0.01337 -3.13567 0.01383 3.13996 -3.10124 0.02490 0.00286 3.14007 -3.13123 0.00599 -0.01644 3.12956 3.14065 0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.008899 0.002249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.765817e-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 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 4 6 4 7 8 22 23 5 13 8 9 7 14 15 16 17 10 11 18 12 19 12 20 21 1.4606 1.4872 1.4883 1.4838 1.3955 1.0218 1.0165 1.5264 1.1035 1.4358 1.4137 1.562 1.1013 1.1053 1.106 1.1006 1.4266 1.4122 1.0957 1.4077 1.0975 1.4156 1.0946 1.0964 -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 = -0.0001|-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 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 4 4 8 8 22 1 1 1 2 2 5 4 4 8 1 1 1 7 7 14 2 2 2 6 6 16 3 3 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 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 12 12 12 6 7 22 23 23 2 5 13 5 13 13 8 9 9 7 14 15 14 15 15 6 16 17 16 17 17 5 10 10 11 18 18 12 19 19 12 20 20 11 21 21 105.7388 104.2679 118.5628 119.6597 119.5748 103.9581 113.2793 107.4687 112.7439 105.7036 112.9831 120.321 119.9615 119.4852 105.1395 106.3025 110.148 113.4661 111.3226 110.1984 104.3874 110.1315 106.5813 111.3518 113.7729 110.315 120.8642 120.5535 118.5782 121.5586 117.8873 120.5381 120.8945 119.0494 120.0547 118.9158 120.4249 120.6533 120.5566 119.3464 120.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 22 22 23 23 1 1 2 2 13 13 4 4 9 9 4 4 8 8 1 1 1 14 14 14 15 15 15 3 3 5 5 5 5 18 18 8 8 19 19 9 9 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 6 4 4 4 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 13 7 14 15 1 5 13 6 16 17 5 10 5 10 8 9 8 9 8 9 3 10 3 10 11 18 11 18 2 16 17 2 16 17 2 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 37.4278 -85.298 149.1803 -19.5503 -140.1433 100.4839 -40.9351 82.1421 -153.9638 27.8861 -91.7424 148.5901 -17.6129 163.1356 179.3132 0.0617 165.6077 -19.9581 47.8917 -137.6741 -71.8826 102.5516 -5.7004 173.5656 179.839 -0.895 -174.3532 4.2034 0.1276 178.6842 -5.4714 113.3307 -121.252 110.2804 -130.9175 -5.5002 -124.7241 -5.9221 119.4953 -179.9755 -0.3971 0.7562 -179.6655 0.7927 179.9087 -177.726 1.3899 0.164 179.9176 -179.4101 0.3435 -0.9375 179.3108 179.9487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279813 0.000000 4.328574 2.816535 0.000000 1.438960 1.448157 2.940756 0.000000 2.441949 2.448027 2.460388 1.505309 0.000000 1.450494 2.366915 4.775990 2.344907 3.164860 0.000000 2.369483 1.449685 3.943872 2.350993 3.172858 1.537688 0.000000 3.752677 2.964646 1.408807 2.554244 1.416375 4.286499 3.852761 0.000000 2.763372 3.626063 3.725706 2.503835 1.400693 3.493321 3.995142 2.428764 0.000000 4.873801 4.331068 2.436638 3.843671 2.448596 5.362746 5.044623 1.416790 2.797776 0.000000 4.147604 4.795631 4.218212 3.798110 2.434407 4.741582 5.142955 2.811641 1.394147 2.425609 0.000000 5.020871 5.071832 3.707035 4.314258 2.809976 5.541888 5.579171 2.430011 2.415480 1.390184 1.401476 0.000000 2.052070 2.056566 3.177575 1.107466 2.210771 3.199111 3.201449 3.042461 3.162949 4.331448 4.403063 4.866898 0.000000 2.026877 3.116843 5.737809 3.156942 4.169548 1.101430 2.233216 5.330864 4.431615 6.440904 5.706321 6.590401 3.787374 0.000000 2.070565 3.126821 5.107743 2.934702 3.264642 1.101419 2.220999 4.375592 3.224855 5.213768 4.286743 5.171058 3.911256 1.814339 0.000000 3.133932 2.069283 3.835536 2.945932 3.281537 2.220814 1.101153 3.691926 4.042837 4.692822 4.965875 5.238491 3.917611 3.036410 2.418959 0.000000 3.112726 2.027946 4.617882 3.160307 4.177164 2.231959 1.101337 4.771795 5.061801 6.016107 6.235788 6.640009 3.785440 2.452654 3.038557 1.815256 0.000000 2.359598 3.895855 4.606490 2.678591 2.151699 3.156625 4.059401 3.415573 1.094174 3.891940 2.161973 3.410534 3.286876 3.914807 2.843096 4.284726 5.070004 0.000000 5.852525 5.019596 2.662250 4.723345 3.433359 6.281517 5.780620 2.173339 3.883721 1.085983 3.409019 2.150977 5.136085 7.365032 6.162237 5.340572 6.678019 4.977883 0.000000 4.758705 5.720660 5.303700 4.659463 3.416590 5.321485 5.931527 3.897429 2.156160 3.407535 1.085793 2.161724 5.246444 6.197848 4.725622 5.759773 7.025832 2.491498 4.302927 0.000000 6.075803 6.135460 4.583171 5.404405 3.900294 6.556307 6.599895 3.418204 3.402379 2.149959 2.160008 1.090329 5.935754 7.601113 6.100593 6.178701 7.661028 4.310103 2.474828 2.487008 0.000000 3.958782 2.070200 1.017311 2.606177 2.658051 4.281275 3.266264 2.077552 4.041112 3.316550 4.788799 4.491945 2.833650 5.152345 4.784319 3.296394 3.781903 4.758098 3.629962 5.861401 5.435655 0.000000 5.277101 3.633970 1.008924 3.918580 3.331956 5.596578 4.635116 2.069736 4.491313 2.605736 4.760056 3.985583 4.178288 6.575474 5.860462 4.348502 5.246454 5.444134 2.415475 5.829773 4.693680 1.685119 0.000000 1.7035735 0.7605677 0.5896540 -9.95475 -9.94176 -9.89624 -9.89462 -9.89145 -9.89090 -9.88355 -1.01063 -0.91554 -0.83458 -0.76122 -0.72162 -0.67242 -0.65452 -0.58617 -0.58273 -0.54200 -0.52930 -0.47792 -0.46791 -0.45381 -0.44431 -0.42642 -0.41200 -0.38973 -0.38596 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77553 -18.77114 -13.99113 -9.99890 -9.95722 -9.95475 -9.94176 -9.89624 -9.89462 -9.89145 -9.89090 -9.88355 -1.01063 -0.91554 -0.83458 -0.76122 -0.72162 -0.67242 -0.65452 -0.58617 -0.58273 -0.54200 -0.52930 -0.47792 -0.46791 -0.45381 -0.44431 -0.42642 -0.41200 -0.38973 -0.38596 -0.37344 -0.37262 -0.36477 -0.33103 -0.31294 -0.31007 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85937 0.94606 0.89307 1.14730 1.17923 1.10756 0.31979 0.35729 0.31577 1.13233 0.85942 0.94151 0.89350 1.19711 1.13728 1.10502 0.38284 0.37738 0.26559 1.15915 0.83121 0.82330 0.78626 1.02028 0.96371 1.14660 0.23563 0.21789 0.46993 1.17454 0.81386 0.76302 0.56681 0.85068 0.75826 0.89175 0.04340 0.12327 0.15812 1.17425 0.81397 0.75006 0.35856 0.88165 0.91976 0.84269 -0.07218 -0.08501 0.15789 1.17439 0.81419 0.75181 0.59351 0.91461 0.93058 0.76045 0.18409 0.12346 0.08240 1.17440 0.81421 0.75219 0.58952 0.88681 0.84147 0.87534 0.15785 0.10073 0.11987 1.17442 0.81393 0.76532 0.36970 0.92588 0.83039 0.80867 -0.04527 -0.03118 0.17326 1.17437 0.81402 0.75308 0.54150 0.92179 0.91863 0.78406 0.10054 0.11203 0.23562 1.17430 0.81412 0.74733 0.51287 0.89238 0.92653 0.82964 0.11053 0.13028 0.25381 1.17433 0.81418 0.74919 0.50491 0.89884 0.92958 0.81142 0.01438 0.15837 0.21326 1.17440 0.81413 0.75730 0.51081 0.91947 0.91585 0.78126 0.14440 -0.00462 0.20051 0.51485 0.22406 0.51610 0.24934 0.51712 0.25731 0.51741 0.25898 0.51616 0.24966 0.51348 0.21894 0.51975 0.25512 0.52046 0.25000 0.51954 0.25590 0.48885 0.17310 0.50651 0.21189 0.9399 0.4003 2.7880 2.9693 -62.7484 -66.7286 -72.2109 -1.8456 1.5363 2.8327 4.4809 0.5007 -4.9816 -1.8456 1.5363 2.8327 -4.1443 -4.0785 20.5126 -15.0803 -5.3516 31.2237 -2.3925 6.8580 15.8779 -8.4081 -1497.6493 -638.5365 -249.4030 -59.1890 25.7599 -64.6745 -9.9696 32.1068 -59.0290 -372.7828 -337.3408 -154.7988 -7.9236 -2.8224 -17.6384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323206 0.000000 4.340957 2.799738 0.000000 1.460620 1.488334 2.927399 0.000000 2.495137 2.510338 2.462639 1.526436 0.000000 1.487234 2.406955 4.720867 2.350267 3.126295 0.000000 2.421844 1.483789 3.812705 2.346337 3.077343 1.562048 0.000000 3.815518 3.021396 1.395505 2.569876 1.435766 4.278218 3.764557 0.000000 2.847055 3.708693 3.742466 2.546405 1.413749 3.458254 3.907050 2.461352 0.000000 4.951296 4.409987 2.450883 3.864162 2.460971 5.368439 4.966946 1.426638 2.814208 0.000000 4.255521 4.904670 4.255372 3.855153 2.466306 4.740024 5.070908 2.859896 1.412166 2.451855 0.000000 5.124724 5.177092 3.738950 4.358992 2.836793 5.556415 5.510083 2.465630 2.435389 1.407719 1.415552 0.000000 2.078156 2.078904 3.134995 1.103479 2.205231 3.250275 3.252012 2.996476 3.188487 4.275871 4.420452 4.845793 0.000000 2.084286 3.115481 5.681134 3.191014 4.165512 1.101294 2.241180 5.334609 4.447223 6.459420 5.745425 6.630485 3.899418 0.000000 2.136840 3.202056 5.062777 2.951366 3.221818 1.105331 2.217518 4.377242 3.164391 5.228860 4.266474 5.184322 3.950994 1.809751 0.000000 3.135384 2.134108 3.629246 2.868522 3.050602 2.218373 1.105975 3.485814 3.791052 4.486896 4.722744 5.014558 3.876897 3.036505 2.369036 0.000000 3.210571 2.084479 4.522056 3.236708 4.130818 2.244417 1.100611 4.710208 5.002612 5.942926 6.169204 6.568034 3.969742 2.446179 2.982060 1.811004 0.000000 2.431056 3.963767 4.614700 2.713056 2.156013 3.109559 3.983511 3.442743 1.095717 3.909476 2.183403 3.435573 3.330502 3.936272 2.759317 4.056976 5.027207 0.000000 5.933713 5.095205 2.679930 4.745696 3.454393 6.299538 5.711933 2.181826 3.911716 1.097509 3.445371 2.175716 5.074251 7.387231 6.195529 5.163666 6.604435 5.006958 0.000000 4.875340 5.837636 5.350013 4.725653 3.455580 5.325623 5.868453 3.954534 2.181304 3.445540 1.094642 2.186791 5.281050 6.248549 4.705361 5.523116 6.959673 2.523353 4.351735 0.000000 6.192317 6.247221 4.615786 5.454777 3.933134 6.586441 6.539410 3.452723 3.432985 2.167144 2.182279 1.096378 5.913802 7.655833 6.133614 5.966440 7.585794 4.349681 2.494716 2.523447 0.000000 3.949068 2.026415 1.021822 2.581462 2.661492 4.228805 3.159761 2.086892 4.057377 3.351635 4.831782 4.538279 2.789860 5.084730 4.750748 3.169790 3.717830 4.759467 3.672690 5.910797 5.485209 0.000000 5.356543 3.721983 1.016455 3.942589 3.379291 5.684455 4.678987 2.093912 4.552234 2.646338 4.835574 4.046893 4.085023 6.644985 5.983637 4.381543 5.306108 5.498966 2.438724 5.915248 4.748050 1.761409 0.000000 1.6659317 0.7551478 0.5858056 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4286 LenP2D= 15178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.63D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.840940992555 -553.896946824055 -0.056005831500 -554.005623944146 -0.108677120091 -554.011389325286 -0.005765381140 -554.018234406071 -0.006845080785 -554.018717650642 -0.000483244570 -554.018737206494 -0.000019555852 -554.018740049158 -0.000002842664 -554.018668886431 0.000071162726 -554.018668945124 -0.000000058692 -554.018669098808 -0.000000153684 -554.018669189766 -0.000000090958 -554.018669192925 -0.000000003159 -554.018669193021 -0.000000000096 -554.018669193045 -0.000000000024 -554.018669193036 0.000000000008 -554.018669193 16 5.518992691656e+02 -2.715846643320e+03 8.988294556759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69788862e-01 1.57486390e-01 1.09689882e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001949094 -0.006203912 -0.025342801 -0.001737103 0.027778194 -0.004468293 0.005652716 -0.005085454 0.003245422 -0.003021791 0.001423694 -0.009308411 -0.000619285 -0.002035065 -0.001182831 0.005985604 -0.011859648 0.000541447 0.004195810 0.006095585 0.012289947 -0.002284695 0.017957103 -0.000187457 0.006926532 -0.007547059 -0.003494616 0.002799358 0.003765619 -0.000254562 -0.004503536 -0.009742159 -0.000573033 -0.009756102 -0.006521187 0.003006165 -0.003701599 -0.000525275 0.001390845 0.001994167 -0.000790241 0.006132638 0.002633997 -0.000942292 0.007019576 0.003443283 -0.004744779 0.004991446 0.002542721 -0.004050938 0.004332805 0.000798847 0.000652225 -0.000685460 -0.004090076 0.005462575 0.002674370 -0.001469905 -0.006045718 -0.000998832 -0.003861049 -0.001077173 0.001258324 0.007479682 -0.001392555 -0.003678771 -0.011356672 0.005428459 0.003292082 0.027778194 0.006949592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.027653167065 -554.027702238965 -0.000049071900 -554.027702280192 -0.000000041227 -554.027727735845 -0.000025455653 -554.027727869844 -0.000000133999 -554.027727944830 -0.000000074986 -554.027727995020 -0.000000050190 -554.027727997504 -0.000000002484 -554.027727997613 -0.000000000109 -554.027727997642 -0.000000000029 -554.027727997637 0.000000000005 -554.027727998 11 5.513257303668e+02 -2.703611797504e+03 8.930981340837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780745 -18.775654 -13.995201 -10.000392 -9.957131 -9.954957 -9.947064 -9.901990 -9.899243 -9.896285 -9.894570 -9.888189 -0.990428 -0.903291 -0.833149 -0.754202 -0.709881 -0.669571 -0.651855 -0.584311 -0.574105 -0.541782 -0.527305 -0.473401 -0.466810 -0.455679 -0.438765 -0.424212 -0.410885 -0.389565 -0.380355 -0.370936 -0.368067 -0.358809 -0.329325 -0.315658 -0.307576 -0.300529 -0.283844 -0.264165 -0.225501 -0.220891 -0.216391 -0.167568 -0.034067 -0.014337 0.026635 0.054502 0.082529 0.092472 0.095636 0.101206 0.111402 0.129657 0.141587 0.144357 0.151595 0.157905 0.170475 0.174610 0.182324 0.199675 0.210873 0.218873 0.225241 0.234049 0.243046 0.250285 0.269939 0.284026 0.286310 0.297565 0.301362 0.312471 0.335887 0.341983 0.360435 0.366799 0.373213 0.375420 0.384033 0.390112 0.393568 0.411002 0.414762 0.428175 0.439038 0.450054 0.459937 0.485075 0.500747 0.517845 0.535349 0.543896 0.606668 0.619637 0.633791 0.658891 0.693662 0.701834 0.709185 0.726543 0.781060 0.842546 0.862885 0.893802 0.905036 0.916816 0.938512 0.943027 0.984758 0.998318 1.015265 1.029948 1.040406 1.052542 1.059897 1.114649 1.123231 1.148196 1.167745 1.194510 1.211633 1.264519 1.298553 1.331499 1.433591 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2.079289 1.919228 2.050865 3.178967 1.841191 2.627809 2.667811 2.804497 2.340694 2.598081 2.814424 2.891037 2.812944 3.020121 2.921172 2.992050 2.925170 2.845378 2.965592 2.937100 2.986423 2.806251 2.878460 2.926381 2.804881 2.706200 2.919610 2.726557 2.643347 2.766560 2.876056 2.854990 3.026302 3.346478 3.155216 5.073191 5.065466 57.411118 57.406751 57.406737 57.378609 57.403574 57.403427 57.395312 57.396569 57.381670 80.071221 105.845341 105.846752 5.513257303668D+02 PT1212.500S Sat Mar 3 06:16:38 2018 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 O O N C C C C C C C C C H H H H H H H H H H H -0.257792 -0.291972 -0.653960 -0.143714 0.258368 -0.329495 -0.312380 0.214874 -0.355635 -0.391791 -0.268459 -0.213504 0.261089 0.234559 0.225565 0.223617 0.234177 0.267578 0.225131 0.229538 0.224554 0.338053 0.281597 0.00000 -9.95496 -9.94706 -9.90199 -9.89924 -9.89628 -9.89457 -9.88819 -0.99043 -0.90329 -0.83315 -0.75420 -0.70988 -0.66957 -0.65185 -0.58431 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85928 0.95276 0.90860 1.13644 1.18277 1.07787 0.32344 0.36384 0.31966 1.13245 0.85930 0.94966 0.91369 1.20585 1.10515 1.08324 0.40688 0.36535 0.27280 1.15905 0.83136 0.81263 0.76938 1.00877 0.95974 1.18292 0.24075 0.20584 0.52112 1.17460 0.81385 0.76004 0.59015 0.82767 0.75957 0.88568 0.04304 0.12879 0.16647 1.17429 0.81400 0.74701 0.38165 0.86865 0.91155 0.84103 -0.06010 -0.06816 0.16173 1.17444 0.81419 0.74907 0.60654 0.92048 0.92275 0.73823 0.19167 0.12937 0.07533 1.17443 0.81420 0.74897 0.60711 0.91037 0.81483 0.85738 0.17411 0.09980 0.11581 1.17443 0.81396 0.76447 0.36657 0.92266 0.83088 0.80162 -0.07803 -0.01867 0.14435 1.17440 0.81404 0.75285 0.55291 0.91463 0.91240 0.78137 0.09758 0.10448 0.23688 1.17432 0.81414 0.74525 0.53105 0.88896 0.91689 0.82601 0.11414 0.13029 0.25838 1.17436 0.81421 0.74810 0.51865 0.88917 0.92358 0.80835 0.02022 0.15233 0.22407 1.17444 0.81414 0.75712 0.52435 0.91585 0.90796 0.77410 0.13823 -0.00531 0.20782 0.51510 0.21937 0.51596 0.25153 0.51489 0.26271 0.51453 0.26020 0.51546 0.24871 0.51303 0.22710 0.51519 0.27128 0.51608 0.25874 0.51657 0.26286 0.47951 0.16608 0.49777 0.20873 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 O O N C C C C C C C C C H H H H H H H H H H H -0.257112 -0.294375 -0.691567 -0.149848 0.228346 -0.322069 -0.316997 0.277759 -0.341550 -0.399437 -0.273054 -0.208698 0.265524 0.232509 0.222401 0.225273 0.235830 0.259871 0.213533 0.225181 0.220568 0.354411 0.293501 0.00000 1.42598147e-01 2.62777993e-01 1.00380226e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3624 0.6679 2.5514 2.6622 -63.5411 -65.1618 -73.3183 -3.7630 3.1309 1.6048 3.7993 2.1786 -5.9779 -3.7630 3.1309 1.6048 -11.7918 0.9067 20.3002 -21.4491 -5.7296 34.5440 -3.5329 5.7951 12.8354 -6.3182 -1501.7560 -626.5083 -262.6591 -76.8612 54.2055 -86.9049 -15.9901 53.1961 -61.1390 -369.9366 -341.6076 -162.5207 -7.8675 6.3133 -17.7824 0 -554.027728 4.988E-9 4.072E-5 2.8247047,1.6197419,-4.4444466,-2.7977067,2.3277288,1.1931102 C01 [X(C9H11N1O2)] 0.1425981 0.262778 1.0038023 @ -0.000061023 0.000049755 0.000015853 0.000010450 0.000011987 0.000061690 0.000043893 -0.000010215 -0.000013666 -0.000103577 -0.000089678 -0.000040919 0.000114081 -0.000089754 -0.000107213 0.000035159 0.000036792 0.000054506 0.000015329 -0.000062164 0.000007468 -0.000088221 -0.000003827 0.000022300 0.000022762 0.000071083 0.000057039 0.000030638 0.000073071 0.000018762 -0.000047934 0.000020476 0.000010289 0.000040285 -0.000046004 -0.000032456 0.000003745 0.000037073 0.000005409 -0.000014126 -0.000011778 -0.000017172 -0.000002832 0.000000557 -0.000012822 0.000002666 -0.000000348 -0.000017172 -0.000001378 0.000001980 -0.000014190 -0.000016987 -0.000007188 -0.000024018 0.000007109 -0.000025471 -0.000000203 0.000001396 0.000014247 -0.000000397 0.000002472 0.000005142 -0.000002331 -0.000022062 0.000017069 0.000036339 0.000028154 0.000007195 -0.000007097 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266961 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18800.inp" -scrdir="/scratch/" chk=000266961-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 000266961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000208 0.000067 0.128726 0.036073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.1601992406 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323207 0.000000 4.340957 2.799737 0.000000 1.460621 1.488334 2.927399 0.000000 2.495137 2.510337 2.462639 1.526435 0.000000 1.487235 2.406955 4.720867 2.350267 3.126294 0.000000 2.421844 1.483789 3.812705 2.346338 3.077343 1.562047 0.000000 3.815519 3.021396 1.395505 2.569877 1.435767 4.278218 3.764558 0.000000 2.847055 3.708693 3.742466 2.546405 1.413749 3.458253 3.907050 2.461352 0.000000 4.951297 4.409987 2.450883 3.864162 2.460971 5.368439 4.966946 1.426638 2.814208 0.000000 4.255522 4.904670 4.255372 3.855153 2.466307 4.740024 5.070908 2.859897 1.412167 2.451854 0.000000 5.124724 5.177092 3.738951 4.358992 2.836793 5.556415 5.510083 2.465630 2.435389 1.407719 1.415551 0.000000 2.078156 2.078904 3.134995 1.103479 2.205230 3.250275 3.252012 2.996476 3.188487 4.275871 4.420452 4.845793 0.000000 2.084286 3.115481 5.681134 3.191014 4.165512 1.101294 2.241180 5.334609 4.447223 6.459419 5.745426 6.630485 3.899418 0.000000 2.136840 3.202056 5.062777 2.951366 3.221818 1.105330 2.217518 4.377243 3.164391 5.228860 4.266474 5.184322 3.950994 1.809751 0.000000 3.135384 2.134108 3.629246 2.868523 3.050602 2.218373 1.105975 3.485815 3.791052 4.486897 4.722745 5.014558 3.876897 3.036505 2.369036 0.000000 3.210571 2.084479 4.522055 3.236708 4.130817 2.244417 1.100611 4.710208 5.002611 5.942925 6.169205 6.568034 3.969741 2.446179 2.982060 1.811004 0.000000 2.431056 3.963767 4.614700 2.713056 2.156012 3.109560 3.983511 3.442743 1.095717 3.909475 2.183403 3.435572 3.330502 3.936272 2.759317 4.056976 5.027208 0.000000 5.933714 5.095205 2.679930 4.745697 3.454394 6.299539 5.711934 2.181826 3.911717 1.097510 3.445371 2.175717 5.074251 7.387231 6.195530 5.163667 6.604435 5.006958 0.000000 4.875339 5.837635 5.350013 4.725653 3.455579 5.325622 5.868453 3.954533 2.181304 3.445540 1.094642 2.186790 5.281049 6.248549 4.705361 5.523116 6.959673 2.523353 4.351735 0.000000 6.192317 6.247221 4.615786 5.454777 3.933134 6.586441 6.539410 3.452722 3.432985 2.167143 2.182278 1.096377 5.913802 7.655832 6.133615 5.966441 7.585794 4.349681 2.494716 2.523448 0.000000 3.949068 2.026415 1.021822 2.581462 2.661491 4.228805 3.159760 2.086892 4.057377 3.351635 4.831782 4.538279 2.789860 5.084730 4.750747 3.169790 3.717829 4.759466 3.672690 5.910796 5.485209 0.000000 5.356543 3.721982 1.016455 3.942588 3.379291 5.684455 4.678987 2.093911 4.552233 2.646338 4.835574 4.046893 4.085022 6.644984 5.983637 4.381543 5.306107 5.498966 2.438724 5.915247 4.748050 1.761409 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23OONCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s2s6;s3s5;s5;s8;s9;s10s11;s4;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6659316 0.7551478 0.5858056 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= 4465 NPrTT= 22863 LenC2= 4286 LenP2D= 15178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.63D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.860485762813 -553.910576339954 -0.050090577141 -554.011035126628 -0.100458786674 -554.019672120474 -0.008636993846 -554.027193269788 -0.007521149314 -554.027733627915 -0.000540358127 -554.027759735407 -0.000026107492 -554.027763692425 -0.000003957018 -554.027722815927 0.000040876498 -554.027722732400 0.000000083527 -554.027723057216 -0.000000324816 -554.027723131714 -0.000000074498 -554.027723135835 -0.000000004121 -554.027723135941 -0.000000000106 -554.027723135963 -0.000000000023 -554.027723135971 -0.000000000008 -554.027723136 16 5.513257366063e+02 -2.703611727985e+03 8.930980690024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.61D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 5.25D+01 1.21D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.33D-01 8.25D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.10D-04 1.01D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.70D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.27D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 5.47D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.439 3.386 119.847 -5.737 -1.412 67.599 218.709 11.754 252.751 -23.394 -3.733 112.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.400S Sat Mar 3 06:25:10 2018 -18.78075 -18.77565 -13.99519 -10.00040 -9.95712 -9.95495 -9.94707 -9.90200 -9.89924 -9.89629 -9.89457 -9.88819 -0.99043 -0.90329 -0.83315 -0.75420 -0.70988 -0.66957 -0.65186 -0.58431 -0.57410 -0.54178 -0.52731 -0.47340 -0.46681 -0.45568 -0.43876 -0.42421 -0.41088 -0.38957 -0.38036 -0.37094 -0.36807 -0.35881 -0.32933 -0.31566 -0.30758 -0.30053 -0.28385 -0.26416 -0.22551 -0.22089 -0.21639 -0.16757 -0.03407 -0.01434 0.02665 0.05451 0.08253 0.09247 0.09565 0.10121 0.11140 0.12966 0.14159 0.14436 0.15160 0.15790 0.17048 0.17461 0.18233 0.19967 0.21087 0.21887 0.22524 0.23403 0.24310 0.25030 0.26995 0.28402 0.28630 0.29760 0.30135 0.31248 0.33586 0.34194 0.36046 0.36679 0.37321 0.37542 0.38405 0.39013 0.39355 0.41101 0.41476 0.42819 0.43905 0.45003 0.45995 0.48495 0.50075 0.51788 0.53534 0.54388 0.60672 0.61965 0.63379 0.65895 0.69365 0.70181 0.70919 0.72655 0.78107 0.84254 0.86289 0.89381 0.90502 0.91681 0.93852 0.94302 0.98475 0.99833 1.01527 1.02994 1.04040 1.05254 1.05989 1.11467 1.12323 1.14820 1.16774 1.19450 1.21164 1.26448 1.29852 1.33147 1.43360 1.48831 1.72743 1.75981 22.29256 22.47295 22.53368 22.56931 22.58649 22.59596 22.68250 22.69454 22.79055 31.51288 41.51651 41.53175 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 O O N C C C C C C C C C H H H H H H H H H H H -0.257176 -0.294380 -0.691566 -0.149777 0.228248 -0.321804 -0.317014 0.277773 -0.341601 -0.399492 -0.273008 -0.208696 0.265513 0.232429 0.222361 0.225263 0.235836 0.259908 0.213550 0.225173 0.220566 0.354400 0.293493 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 C C C C C C C C C -0.257176 -0.294380 -0.043673 0.115736 0.228248 0.132986 0.144086 0.277773 -0.081693 -0.185942 -0.047835 0.011870 0.00000 1.17359711e-01 4.75780402e-01 9.25455396e-01 1.28439459e+02 3.38552657e+00 1.19847285e+02 -5.73727935e+00 -1.41177602e+00 6.75985575e+01 -18.3542 -5.5603 0.0005 0.0007 0.0009 5.1577 26.8802 65.7924 87.9875 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 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 19.6073 65.5225 87.9740 161.8929 206.6000 251.2401 323.1238 357.4123 421.9600 441.6694 473.0882 533.9107 547.8050 611.5063 630.8403 679.1164 709.0829 717.9624 758.6546 810.7821 820.3570 838.5638 846.0788 870.2988 888.8998 934.4810 952.5499 955.9731 976.5472 1016.5896 1028.2933 1052.8036 1107.1219 1133.7678 1169.0994 1172.3819 1189.7297 1193.3479 1238.6925 1272.2978 1295.3935 1310.3480 1317.5150 1324.5812 1391.9300 1451.7939 1471.4003 1483.8298 1491.8074 1583.3381 1616.1686 1631.6642 3001.1289 3014.4061 3053.1233 3084.4706 3107.9532 3112.9490 3132.8790 3142.9836 3164.8379 3488.4716 3662.4462 2.0935 3.4034 3.6592 4.1718 5.8838 4.0431 5.3857 5.2576 1.2271 2.8152 3.7711 3.7486 5.5757 3.8048 1.2458 5.3896 6.7846 2.8387 1.4847 1.7938 4.5596 2.6695 1.4868 3.4024 5.0858 4.0030 1.7677 2.9552 1.3324 3.8808 2.5030 1.8234 1.5992 1.3818 1.0855 1.1357 1.1508 2.2553 1.2455 1.6497 1.2856 1.2281 1.3515 1.7742 6.9207 2.7634 1.0913 1.1263 2.7056 5.8288 2.2114 1.8336 1.0625 1.0626 1.0874 1.1033 1.1056 1.0866 1.0884 1.0931 1.0999 1.0492 1.1000 0.0005 0.0086 0.0167 0.0644 0.1480 0.1504 0.3313 0.3957 0.1287 0.3236 0.4973 0.6296 0.9858 0.8383 0.2921 1.4645 2.0099 0.8621 0.5035 0.6947 1.8080 1.1060 0.6271 1.5184 2.3676 2.0596 0.9450 1.5912 0.7487 2.3630 1.5593 1.1908 1.1549 1.0465 0.8742 0.9197 0.9597 1.8923 1.1260 1.5734 1.2711 1.2423 1.3822 1.8341 7.9002 3.4317 1.3920 1.4611 3.5476 8.6095 3.4033 2.8762 5.6381 5.6887 5.9722 6.1845 6.2924 6.2039 6.2939 6.3620 6.4908 7.5226 8.6930 0.2643 1.8194 4.1482 3.6143 2.1558 14.9071 11.3640 3.1213 149.6910 7.4030 4.3286 10.9549 2.4590 18.5125 137.5918 10.4779 2.0076 8.6882 90.4910 15.9398 17.8985 36.6606 2.0920 20.1093 21.1475 28.6779 5.3081 12.6941 3.4582 63.6271 51.1655 34.3844 1.5376 2.9488 16.2026 1.8518 0.4072 20.8483 3.4936 40.5354 12.0159 1.9407 11.4772 27.5303 5.0457 28.8844 5.4267 10.8252 67.7564 13.2196 18.2099 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