Gaussian 09 GINC-KIMIK2122 CBGUSER 000138457 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25928.inp" -scrdir="/scratch/" chk=000138457.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 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 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 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 3 3 10 5 6 11 12 8 13 14 7 15 16 9 17 18 9 10 19 20 21 1.2479 1.2478 1.4633 1.5311 1.5239 1.0958 1.0976 1.5086 1.0968 1.0964 1.5287 1.0958 1.0977 1.5003 1.0966 1.096 1.3445 1.5001 1.0868 1.0939 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 5 6 6 11 4 4 4 8 8 13 4 4 4 7 7 15 6 6 6 9 9 17 5 5 9 7 7 8 3 3 3 8 8 20 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 10 10 10 2 10 10 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 9 10 10 8 19 19 8 20 21 20 21 21 123.9681 118.1203 117.9043 111.2452 109.6634 109.5187 110.1382 109.3323 106.8391 113.6054 108.8813 108.2072 108.8133 110.0365 107.0909 111.0621 110.1903 109.328 109.7136 109.5852 106.8666 113.2477 109.7593 108.9466 108.3323 109.3581 107.0078 121.9188 116.1442 121.937 123.6582 116.5584 119.7822 105.4963 109.014 107.8998 112.9815 112.8134 108.438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 4 15 15 15 16 16 16 6 6 17 17 18 18 5 5 10 10 5 5 5 9 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 20 21 8 20 21 8 13 14 8 13 14 8 13 14 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 9 17 18 9 17 18 9 17 18 8 19 8 19 8 19 7 19 7 19 3 20 21 3 20 21 -89.4512 32.1555 149.7267 89.611 -148.7822 -31.2111 43.1431 -78.2835 165.6465 165.2289 43.8023 -72.2676 -77.8316 160.7418 44.6719 -58.3871 179.8266 62.6595 179.8027 58.0164 -59.1506 62.6968 -59.0894 -176.2565 -13.5153 166.5899 107.9493 -71.9455 -135.0035 45.1016 43.092 -78.1098 165.0232 165.1561 43.9542 -72.9128 -77.8033 160.9949 44.1279 -13.6025 165.9913 108.4 -72.0061 -135.3034 44.2905 -1.6233 178.7953 178.2655 -1.3159 87.1663 -31.8343 -155.2761 -92.7285 148.2709 24.829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00287 0.00566 0.00652 0.01170 0.01255 0.01628 0.03028 0.03099 0.04184 0.04379 0.04959 0.05270 0.05526 0.05743 0.05878 0.06046 0.06153 0.07477 0.08051 0.08076 0.09282 0.09429 0.09498 0.09561 0.11798 0.12193 0.12957 0.15857 0.18618 0.19134 0.22016 0.23171 0.24126 0.24996 0.25334 0.28028 0.28567 0.28838 0.29385 0.31019 0.31898 0.33451 0.33946 0.33976 0.34063 0.34090 0.34126 0.34151 0.34168 0.34191 0.34339 0.34870 0.35364 0.55727 0.82773 0.84198 RFO step: Lambda=-5.68230000D-08. 1 2 3 0.00157110 0.00000147 0.00000000 0.00000119 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.43369 2.42857 2.92146 2.92411 2.92074 2.09005 2.09474 2.87788 2.09584 2.09487 2.92346 2.09035 2.09361 2.86487 2.09979 2.09433 2.57727 2.86458 2.07865 2.08581 2.07910 2.18347 2.04480 2.05445 1.93621 1.91473 1.91117 1.92834 1.90390 1.86815 1.95612 1.92252 1.92324 1.91103 1.91046 1.83668 1.93183 1.92956 1.90499 1.91952 1.90873 1.86796 1.95908 1.92263 1.92712 1.90373 1.90501 1.84249 2.14001 2.05547 2.08771 2.16027 2.04204 2.08087 1.92766 1.82872 1.83809 1.95873 1.96284 1.93921 -1.33868 0.77414 2.82114 1.77157 -2.39880 -0.35180 0.79450 -1.33778 2.92656 2.92987 0.79759 -1.22125 -1.30788 2.84302 0.82418 -1.06885 3.08296 1.03277 3.08689 0.95552 -1.09467 1.03784 -1.09354 3.13946 -0.26187 2.87757 1.87695 -1.26680 -2.40120 0.73824 0.76912 -1.35593 2.89900 2.90635 0.78131 -1.24695 -1.33028 2.82786 0.79960 -0.23936 2.89978 1.89644 -1.24761 -2.38178 0.75736 -0.02117 3.12293 3.12261 -0.01647 1.29510 -0.73845 -2.94022 -1.84858 2.40105 0.19928 -0.00006 -0.00008 0.00014 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 0.00001 0.00036 -0.00003 0.00012 -0.00003 0.00002 -0.00001 -0.00005 0.00004 -0.00006 -0.00003 0.00001 -0.00003 -0.00004 0.00002 0.00009 0.00008 0.00000 -0.00006 0.00000 0.00005 -0.00003 -0.00002 -0.00005 0.00014 -0.00008 0.00010 -0.00007 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00005 0.00001 -0.00008 0.00014 -0.00007 0.00011 -0.00008 -0.00002 -0.00009 -0.00004 0.00004 0.00006 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00010 -0.00014 -0.00027 -0.00001 -0.00011 0.00025 0.00013 -0.00003 0.00085 0.00099 0.00091 0.00069 0.00084 0.00076 -0.00014 -0.00014 -0.00019 0.00006 0.00005 0.00000 0.00004 0.00003 -0.00001 -0.00028 -0.00046 -0.00047 -0.00049 -0.00067 -0.00068 -0.00046 -0.00064 -0.00065 0.00054 0.00070 0.00058 0.00074 0.00055 0.00071 0.00024 0.00026 0.00025 0.00044 0.00046 0.00045 0.00043 0.00044 0.00043 0.00015 -0.00006 0.00008 -0.00012 0.00014 -0.00007 -0.00060 -0.00038 -0.00076 -0.00054 0.00143 0.00147 0.00120 0.00159 0.00162 0.00135 -0.00007 -0.00007 0.00025 0.00001 -0.00008 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00012 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00006 0.00009 -0.00005 0.00001 0.00002 0.00004 0.00012 -0.00009 0.00002 -0.00009 0.00000 -0.00004 -0.00009 0.00004 -0.00002 0.00009 0.00002 -0.00003 0.00004 -0.00001 0.00010 -0.00008 -0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00007 -0.00008 0.00005 0.00004 0.00003 0.00034 0.00036 0.00034 0.00051 0.00053 0.00050 -0.00014 -0.00027 -0.00029 -0.00024 -0.00037 -0.00039 -0.00020 -0.00034 -0.00035 -0.00005 0.00006 0.00007 0.00006 0.00017 0.00018 0.00006 0.00018 0.00018 0.00010 0.00012 0.00029 0.00031 0.00026 0.00027 0.00031 0.00018 0.00017 0.00015 0.00003 0.00002 0.00022 0.00009 0.00009 -0.00035 -0.00022 -0.00026 -0.00013 -0.00026 -0.00013 0.00016 0.00003 0.00015 0.00001 0.00097 0.00102 0.00091 0.00099 0.00103 0.00092 -0.00001 -0.00006 0.00061 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00003 -0.00001 0.00008 -0.00007 -0.00001 -0.00006 0.00008 0.00001 0.00006 -0.00006 -0.00002 0.00003 0.00016 -0.00007 0.00000 -0.00014 0.00001 -0.00011 0.00005 -0.00003 0.00008 0.00002 0.00000 -0.00013 0.00000 0.00003 0.00016 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00008 -0.00026 -0.00008 -0.00018 0.00030 0.00016 0.00001 0.00119 0.00136 0.00125 0.00120 0.00137 0.00126 -0.00027 -0.00041 -0.00047 -0.00019 -0.00032 -0.00039 -0.00016 -0.00030 -0.00037 -0.00033 -0.00039 -0.00040 -0.00043 -0.00049 -0.00050 -0.00040 -0.00046 -0.00047 0.00065 0.00082 0.00087 0.00104 0.00081 0.00098 0.00055 0.00044 0.00042 0.00060 0.00048 0.00047 0.00065 0.00054 0.00052 -0.00020 -0.00028 -0.00018 -0.00025 -0.00012 -0.00020 -0.00043 -0.00036 -0.00061 -0.00053 0.00241 0.00249 0.00211 0.00257 0.00266 0.00227 2.43368 2.42851 2.92206 2.92409 2.92078 2.09002 2.09476 2.87788 2.09583 2.09491 2.92345 2.09032 2.09363 2.86484 2.09979 2.09432 2.57734 2.86455 2.07866 2.08578 2.07908 2.18354 2.04473 2.05444 1.93615 1.91481 1.91118 1.92840 1.90384 1.86813 1.95615 1.92268 1.92317 1.91103 1.91033 1.83669 1.93172 1.92961 1.90496 1.91961 1.90875 1.86796 1.95895 1.92262 1.92715 1.90389 1.90496 1.84249 2.14001 2.05548 2.08770 2.16026 2.04213 2.08079 1.92740 1.82863 1.83791 1.95903 1.96300 1.93921 -1.33749 0.77550 2.82238 1.77277 -2.39743 -0.35054 0.79423 -1.33819 2.92609 2.92969 0.79727 -1.22164 -1.30805 2.84272 0.82381 -1.06918 3.08257 1.03237 3.08646 0.95502 -1.09517 1.03744 -1.09400 3.13899 -0.26122 2.87839 1.87782 -1.26576 -2.40038 0.73922 0.76967 -1.35549 2.89942 2.90695 0.78179 -1.24648 -1.32963 2.82840 0.80012 -0.23956 2.89951 1.89626 -1.24786 -2.38190 0.75717 -0.02161 3.12257 3.12201 -0.01701 1.29751 -0.73596 -2.93812 -1.84600 2.40371 0.20155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000017 0.007826 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089370e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 3 3 10 5 6 11 12 8 13 14 7 15 16 9 17 18 9 10 19 20 21 1.2879 1.2851 1.546 1.5474 1.5456 1.106 1.1085 1.5229 1.1091 1.1086 1.547 1.1062 1.1079 1.516 1.1112 1.1083 1.3638 1.5159 1.1 1.1038 1.1002 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 5 5 5 6 6 11 4 4 4 8 8 13 4 4 4 7 7 15 6 6 6 9 9 17 5 5 9 7 7 8 3 3 3 8 8 20 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 10 10 10 2 10 10 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 9 10 10 8 19 19 8 20 21 20 21 21 125.1035 117.1582 117.7112 110.9365 109.7061 109.502 110.4858 109.0855 107.0373 112.0771 110.1523 110.1933 109.4941 109.4615 105.2341 110.6859 110.5554 109.1481 109.9806 109.3621 107.0263 112.2468 110.1583 110.4159 109.0757 109.1489 105.5667 122.6134 117.7696 119.6169 123.7745 117.0 119.2253 110.4466 104.7777 105.3149 112.2269 112.4626 111.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 4 15 15 15 16 16 16 6 6 17 17 18 18 5 5 10 10 5 5 5 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 20 21 8 20 21 8 13 14 8 13 14 8 13 14 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 9 17 18 9 17 18 9 17 18 8 19 8 19 8 19 7 19 7 19 3 20 21 3 20 -76.7005 44.355 161.6392 101.5034 -137.4411 -20.1569 45.5215 -76.6492 167.6796 167.8694 45.6988 -69.9724 -74.9361 162.8932 47.222 -61.2406 176.6407 59.1735 176.8658 54.7471 -62.72 59.4637 -62.655 179.8778 -15.0039 164.8726 107.5412 -72.5822 -137.5784 42.2981 44.0671 -77.6889 166.1004 166.5218 44.7657 -71.4449 -76.2193 162.0246 45.814 -13.7141 166.1453 108.6579 -71.4826 -136.4657 43.3937 -1.213 178.9305 178.9127 -0.9439 74.204 -42.3103 -168.4625 -105.9156 137.5701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 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-0.05084 0.03558 0.04250 0.00069 -0.04448 0.05853 -0.01175 -0.02375 -0.04906 0.09522 0.15328 0.00558 -0.04726 0.02652 0.02594 -0.01593 -0.01791 0.01228 -0.03956 -0.00170 0.03805 -0.01680 0.10169 -0.04641 -0.00737 0.05400 0.00317 0.06190 0.12528 0.24474 0.18567 -0.25418 -0.19790 0.18644 0.12571 0.16935 0.10365 -0.71975 -0.80666 0.21357 0.49225 0.36618 -0.00907 0.44985 -0.37604 0.04626 0.23890 -0.31002 0.01007 0.01244 0.00328 0.00553 0.00133 -0.00382 0.00204 0.00230 0.01022 0.01110 -0.00140 0.00046 -0.00040 -0.00080 0.00346 -0.00102 -0.00084 0.00116 -0.00048 -0.00009 0.00017 -0.00165 0.02193 -0.00006 0.00115 0.00150 0.00666 -0.01547 -0.02178 0.04436 0.01782 -0.00651 0.01516 -0.03774 0.02437 -0.07236 -0.02796 -0.01667 -0.09875 -0.02307 0.10954 0.06387 -0.01972 0.04249 -0.00456 -0.00414 0.03946 0.13784 -0.06240 -0.12126 0.09783 -0.01883 0.28299 -0.77369 -0.11879 0.06488 -0.73580 -0.82823 -0.43718 0.13729 0.07096 0.41495 0.30864 -0.62469 0.68583 -0.02230 -0.22700 0.84846 0.32827 -0.60485 -0.41132 -0.78530 0.51172 -0.76455 -0.75760 0.22667 0.69141 -0.13021 -0.85020 0.18963 0.18705 0.59710 -0.11919 0.77390 2.10028 0.25758 -0.44380 -0.58124 -0.34871 0.16522 -0.25875 1.04622 0.19335 -0.10686 0.20780 0.11787 0.08776 1.46252 0.07218 -0.18391 0.88175 -0.11497 1.57787 -1.40935 -1.39929 0.40621 0.74604 -0.45553 -0.22821 0.78979 -0.28976 2.30784 2.10395 -0.80188 -0.39015 -1.32432 1.13657 -0.19249 0.18972 -0.19005 -0.27084 0.24219 0.44716 -0.01989 0.02046 -0.10090 -0.13630 0.06301 0.02069 0.00847 0.04453 -0.01111 0.05907 -0.00007 -0.00013 -0.00020 -0.00012 -0.00010 -0.00020 -0.00014 -0.00015 -0.00016 -0.00006 0.00701 0.00474 0.05779 0.04869 -0.00581 -0.02205 -0.05230 -0.04390 0.11493 0.03384 -0.03044 0.07574 0.08607 0.08884 0.07032 0.14280 0.02703 0.03722 0.10454 -0.09416 -0.03454 0.00272 0.01950 0.03870 0.01416 0.00419 -0.05171 -0.05150 -0.04361 0.03399 -0.01560 -0.01438 -0.02177 0.01411 0.05895 0.08846 0.03336 0.00023 0.07358 0.01363 -0.00841 -0.01110 -0.06756 0.01989 -0.00916 -0.03050 -0.02071 0.00310 0.06194 -0.07827 0.03748 0.00314 -0.02520 -0.00424 0.01757 0.09889 -0.02529 -0.08883 -0.08191 -0.03527 -0.04631 -0.02443 0.10452 -0.10401 -0.04271 0.01560 0.04667 0.01581 -0.02916 -0.04047 -0.04772 0.04465 -0.02770 0.03398 0.04935 0.06390 0.03961 -0.01114 0.04779 -0.00986 0.01395 -0.12878 0.19000 0.18026 -0.23802 -0.31246 0.32560 -0.03842 -0.01084 -0.22608 0.41051 0.80416 -0.20548 0.65562 -0.10168 0.31349 0.47526 -0.51289 0.01237 0.15087 -0.31459 0.01848 0.01683 0.00391 0.00161 -0.00038 -0.00519 -0.00147 -0.00244 0.01118 0.01100 0.00230 -0.00035 0.00050 -0.00023 0.00349 -0.00020 0.00128 0.00008 0.00085 0.00133 0.00005 -0.00447 -0.02160 -0.01884 0.00409 -0.00023 -0.01025 -0.00173 -0.02432 0.05052 0.01933 -0.00293 0.03037 0.02175 0.03234 0.02615 0.07595 0.01661 0.04107 0.09165 -0.10625 -0.03992 0.00243 0.04146 0.06383 0.02155 0.05486 -0.09294 -0.08150 -0.12655 0.13556 0.02582 0.21020 -0.60683 0.07734 0.61240 0.58474 0.32195 -0.65624 0.80291 0.10168 0.11125 -0.15521 -0.71555 0.34192 -0.06994 -0.57068 -0.36985 -0.09666 0.64725 -0.93775 1.21165 0.10486 0.05808 0.00533 0.21278 0.37905 -0.36090 -0.25607 -0.14593 -0.92267 -1.04688 -0.63658 0.72327 -1.77822 0.13998 0.24659 0.62710 0.63928 -0.65835 -0.37716 -1.29351 -0.00711 0.04396 -0.41747 -0.30870 0.47244 -1.67051 0.17816 0.10403 -0.94651 -0.47410 -1.80554 -1.33262 -1.00345 1.02514 0.51096 -0.53519 0.07850 0.76767 0.68129 -2.05375 -2.00600 0.94182 -0.91224 0.69459 -1.10778 -0.49003 0.91287 0.07513 0.19560 0.24962 -0.46751 -0.10798 0.02387 -0.10811 -0.03636 0.05333 0.05068 0.05956 0.01139 -0.00882 -0.05869 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13267 0.85890 0.98584 0.91539 1.11039 1.00811 1.20469 0.36938 0.23638 0.37463 1.13267 0.85889 0.98653 0.91523 1.10024 1.00383 1.21779 0.36042 0.23412 0.38089 1.15962 0.83060 0.91755 0.50719 0.98172 0.95312 1.01626 0.25120 0.02629 0.19241 1.17425 0.81425 0.72370 0.61015 0.86619 0.90138 0.91120 0.09269 0.14690 0.17870 1.17421 0.81417 0.72500 0.62609 0.88255 0.88468 0.93164 0.09133 0.14067 0.22412 1.17424 0.81427 0.72410 0.61101 0.92163 0.85869 0.89993 0.21399 0.04447 0.15941 1.17422 0.81423 0.72691 0.61788 0.88137 0.90460 0.91260 0.09071 0.13042 0.17771 1.17436 0.81405 0.74954 0.36631 0.85719 0.92696 0.81081 -0.11999 -0.11905 0.15017 1.17441 0.81404 0.74999 0.55506 0.88825 0.94203 0.76979 0.08594 0.11706 0.23618 1.17423 0.81403 0.74204 0.70897 0.87117 1.00201 0.81385 0.08017 0.28090 0.08855 0.51894 0.26523 0.51833 0.27307 0.51433 0.24108 0.51769 0.26670 0.51934 0.26498 0.51751 0.26764 0.51481 0.26449 0.51590 0.25912 0.52053 0.24814 0.51151 0.23765 0.51097 0.22383 -3.3622 0.0246 2.5912 4.2449 -65.1418 -60.5336 -58.6215 -0.5634 7.5809 -0.0709 -3.7095 0.8987 2.8108 -0.5634 7.5809 -0.0709 -7.9732 5.6815 -0.3960 -4.8664 1.9487 15.6329 7.6795 -0.1745 3.3513 0.0162 -1455.1907 -430.1897 -209.4400 -8.1196 21.6265 -1.6358 1.7170 -9.2385 -1.4923 -332.0371 -274.3875 -103.1255 1.2549 5.5158 -0.2583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283350 0.000000 1.287856 1.285143 0.000000 4.724970 5.609198 4.686305 0.000000 3.229034 4.290997 3.240266 1.547370 0.000000 5.301483 5.659868 5.034993 1.545587 2.548017 0.000000 5.396459 5.184449 4.767920 2.543897 3.027635 1.547030 0.000000 3.110482 3.331972 2.514995 2.546568 1.522909 2.891472 2.541112 0.000000 4.260677 3.874743 3.449434 2.873447 2.533409 2.543130 1.516026 1.363833 0.000000 2.422014 2.426805 1.545967 3.933045 2.601593 4.398248 3.921992 1.515870 2.490242 0.000000 5.122642 6.310349 5.331843 1.106004 2.184433 2.192852 3.508377 3.487490 3.934359 4.768044 0.000000 5.389379 6.203109 5.249812 1.108487 2.183650 2.176692 2.770572 2.918241 3.120087 4.217460 1.780563 0.000000 2.720109 4.057275 3.045142 2.192458 1.109071 2.938171 3.628335 2.162538 3.169158 2.967974 2.440271 3.089208 0.000000 3.296293 4.692647 3.488143 2.192600 1.108559 3.501830 3.945733 2.161737 3.329830 2.751355 2.593896 2.447043 1.762118 0.000000 6.375148 6.749576 6.140888 2.193860 3.512071 1.106165 2.187782 3.950035 3.483041 5.464990 2.508926 2.539082 3.898641 4.354726 0.000000 4.995746 5.346010 4.828872 2.177060 2.773956 1.107889 2.181099 3.146116 2.924776 4.537734 2.539034 3.089481 2.734134 3.828826 1.780086 0.000000 6.224282 6.015759 5.557240 2.943778 3.640788 2.193803 1.111162 3.178901 2.152695 4.483761 3.903211 2.741117 4.431783 4.370784 2.440394 3.087406 0.000000 5.921568 5.383452 5.213138 3.497671 3.934854 2.194932 1.108269 3.325648 2.151479 4.569586 4.352771 3.829553 4.343015 4.927937 2.610723 2.439728 1.767454 0.000000 4.657063 3.730313 3.609097 3.964743 3.526622 3.535765 2.241077 2.129531 1.099976 2.674148 5.033041 4.114985 4.107306 4.218085 4.392525 3.853190 2.658408 2.494958 0.000000 2.556771 3.178595 2.116317 4.176170 2.794383 4.968475 4.656037 2.186775 3.322134 1.103763 4.900328 4.313419 3.227832 2.485342 5.989612 5.204508 5.085186 5.441261 3.592917 0.000000 3.259571 2.465551 2.121077 4.699016 3.540410 4.948306 4.139045 2.186955 2.624806 1.100210 5.636188 4.866447 3.979442 3.740110 5.977030 5.142281 4.588055 4.646917 2.340624 1.817532 0.000000 2.5808026 0.7779125 0.6795151 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3265 LenP2D= 11740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.488641686222 -477.612615996462 -0.123974310240 -477.803152885763 -0.190536889300 -477.807782772537 -0.004629886775 -477.815616862242 -0.007834089705 -477.827754386065 -0.012137523823 -477.828734953074 -0.000980567010 -477.828781762288 -0.000046809214 -477.828786514152 -0.000004751864 -477.828914900623 -0.000128386470 -477.828915034177 -0.000000133554 -477.828915058231 -0.000000024054 -477.828915075432 -0.000000017202 -477.828915089192 -0.000000013760 -477.828915092775 -0.000000003583 -477.828915092808 -0.000000000032 -477.828915092828 -0.000000000021 -477.828915092821 0.000000000007 -477.828915093 18 4.763133372843e+02 -2.198495278675e+03 7.029814315692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210219. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32278752e+00 9.66281700e-03 1.01944009e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009806840 -0.050489737 -0.020643434 0.013114107 0.048650442 -0.017327693 0.009635414 0.000365942 0.011140963 -0.001548814 -0.001097890 0.001327317 -0.002147616 -0.002378426 -0.002377461 -0.002047894 -0.000242510 -0.002509431 -0.000233860 0.000332629 -0.002621261 -0.010252300 -0.012616172 0.009328542 -0.002598168 0.009006186 -0.000606973 -0.013292293 0.006349362 0.024259332 -0.002015995 -0.006088061 -0.002153630 -0.003197736 0.000797326 0.006205988 0.005075420 -0.005433060 -0.005110116 0.004914188 -0.005315333 0.004224524 -0.006740384 0.000476313 -0.001725935 0.002955380 -0.000453898 -0.005888814 -0.006097899 0.004287865 0.005576956 -0.000936788 0.007733355 -0.002774601 0.004459354 0.007195252 0.002432883 0.000666538 -0.006119299 -0.000526474 0.000482503 0.005039716 -0.000230683 0.050489737 0.011301895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.840400295375 -477.840451661604 -0.000051366230 -477.840452041359 -0.000000379755 -477.840451719914 0.000000321445 -477.840452123749 -0.000000403835 -477.840452248579 -0.000000124829 -477.840452250424 -0.000000001845 -477.840452250420 0.000000000004 -477.840452250433 -0.000000000013 -477.840452250454 -0.000000000021 -477.840452250 10 4.755857385046e+02 -2.172909609804e+03 6.907066498204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207756. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 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 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 -18.803459 -18.802316 -14.204346 -9.962792 -9.927384 -9.916552 -9.908430 -9.905093 -9.900112 -9.900021 -1.109145 -0.956465 -0.782407 -0.738118 -0.681345 -0.669796 -0.576969 -0.562118 -0.536155 -0.479737 -0.475065 -0.462862 -0.449564 -0.424770 -0.407945 -0.404416 -0.386794 -0.364887 -0.347405 -0.344276 -0.342535 -0.292270 -0.288177 -0.280865 -0.270924 -0.257264 -0.238608 -0.222073 -0.125084 -0.040094 0.055197 0.081425 0.090122 0.099444 0.106450 0.121527 0.124948 0.126656 0.132492 0.148731 0.158198 0.164547 0.177670 0.191251 0.192301 0.197654 0.207586 0.220458 0.233903 0.251732 0.269406 0.272997 0.284042 0.292675 0.306158 0.322118 0.331213 0.345828 0.354235 0.362155 0.383464 0.402052 0.423202 0.445338 0.454999 0.463519 0.473293 0.492647 0.519279 0.526838 0.536055 0.589412 0.597587 0.610904 0.637959 0.663104 0.696624 0.727710 0.745722 0.766417 0.810388 0.816612 0.856248 0.905272 0.930648 0.959542 0.976825 1.003635 1.038009 1.080652 1.113811 1.118832 1.145219 1.154564 1.186630 1.207385 1.242871 1.300807 1.387063 1.425670 1.587070 1.668011 22.364068 22.550918 22.575403 22.611136 22.646302 22.670152 22.720777 31.232003 41.441525 41.518756 29.117001 29.116999 22.048584 15.955429 15.956519 15.955906 15.957661 15.957101 15.958995 15.957893 2.520000 2.837502 1.483815 1.559105 1.441433 1.707220 1.650839 1.777372 1.659849 1.487750 1.908237 1.328186 2.093338 1.313917 1.459838 1.236375 0.993058 1.288347 1.279089 1.195671 1.169121 1.149749 1.366458 1.357038 2.437063 2.089523 2.554354 1.466532 2.778986 1.598769 2.534595 1.134249 1.164009 1.088546 1.214967 1.402384 1.501839 1.230213 1.230494 2.070209 1.006074 1.428035 1.332589 1.213258 1.438049 1.354764 1.314376 1.190589 2.152617 1.863207 2.081198 1.570422 1.364605 1.611130 1.498079 1.455004 2.337021 1.550509 1.546230 1.587180 1.605196 2.080846 1.908709 2.034547 1.851498 2.313434 2.155131 2.633577 2.450998 2.199428 2.095409 2.433134 2.552558 2.323261 2.187967 2.017301 2.351480 2.125997 2.230130 2.161626 2.341868 2.627087 2.991666 3.063028 3.115549 3.097232 3.062623 3.185097 2.709507 2.570076 2.627442 2.640604 2.697600 2.953158 3.007603 2.654091 2.861948 2.902522 2.818794 2.816489 4.776414 5.267091 57.412358 57.414079 57.402225 57.404497 57.381744 57.384733 57.386697 80.075554 105.851324 105.841523 4.755857385046D+02 PT750.700S 2017-07-12T14:55:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.196373 -0.190611 0.164028 -0.419403 -0.494485 -0.421743 -0.430637 0.389668 -0.332748 -0.575905 0.215833 0.208600 0.244587 0.215612 0.215685 0.214850 0.220704 0.224973 0.231323 0.250843 0.265199 0.00000 -9.91655 -9.90843 -9.90509 -9.90011 -9.90002 -1.10914 -0.95646 -0.78241 -0.73812 -0.68135 -0.66980 -0.57697 -0.56212 -0.53615 -0.47974 -0.47507 -0.46286 -0.44956 -0.42477 -0.40794 -0.40442 -0.38679 -0.36489 -0.34741 -0.34428 -0.34253 -0.29227 -0.28818 -0.28087 -0.27092 -0.25726 -0.23861 -0.22207 -0.12508 -0.04009 0.05520 0.08142 0.09012 0.09944 0.10645 0.12153 0.12495 0.12666 0.13249 0.14873 0.15820 0.16455 0.17767 0.19125 0.19230 0.19765 0.20759 0.22046 0.23390 0.25173 0.26941 0.27300 0.28404 0.29267 0.30616 0.32212 0.33121 0.34583 0.35423 0.36215 0.38346 0.40205 0.42320 0.44534 0.45500 0.46352 0.47329 0.49265 0.51928 0.52684 0.53605 0.58941 0.59759 0.61090 0.63796 0.66310 0.69662 0.72771 0.74572 0.76642 0.81039 0.81661 0.85625 0.90527 0.93065 0.95954 0.97682 1.00363 1.03801 1.08065 1.11381 1.11883 1.14522 1.15456 1.18663 1.20739 1.24287 1.30081 1.38706 1.42567 1.58707 1.66801 22.36407 22.55092 22.57540 22.61114 22.64630 22.67015 22.72078 31.23200 41.44152 41.51876 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 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 -18.80346 -18.80232 -14.20435 -9.96279 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13277 0.85884 0.99174 0.92767 1.17210 0.92797 1.18580 0.40345 0.21354 0.39149 1.13278 0.85882 0.99334 0.92563 1.07201 1.04212 1.16925 0.34611 0.27951 0.37891 1.15979 0.83054 0.91657 0.57449 0.96344 0.93141 0.98350 0.23595 0.03476 0.21852 1.17429 0.81427 0.72227 0.62851 0.85736 0.89277 0.90555 0.08992 0.14853 0.17622 1.17426 0.81420 0.72329 0.64676 0.87575 0.87543 0.92608 0.09058 0.13587 0.22694 1.17429 0.81429 0.72296 0.62783 0.91657 0.84772 0.89176 0.21115 0.04765 0.15671 1.17427 0.81425 0.72491 0.64010 0.87286 0.89756 0.90307 0.09543 0.13340 0.17390 1.17442 0.81411 0.75170 0.37700 0.85055 0.91678 0.80156 -0.12504 -0.14404 0.15067 1.17447 0.81406 0.75084 0.57267 0.88544 0.92768 0.76152 0.08880 0.11426 0.25077 1.17436 0.81402 0.74150 0.73556 0.84449 0.98526 0.80062 0.07979 0.25801 0.11461 0.51449 0.27472 0.51341 0.28329 0.50865 0.24739 0.51228 0.27282 0.51490 0.27412 0.51301 0.27653 0.50896 0.27354 0.51093 0.26637 0.51525 0.26762 0.50819 0.24636 0.50953 0.23887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.205358 -0.198489 0.151041 -0.409705 -0.489155 -0.410940 -0.429745 0.432290 -0.340498 -0.548206 0.210794 0.203295 0.243964 0.214893 0.210988 0.210454 0.217500 0.222694 0.217134 0.245448 0.251600 0.00000 -1.44908371e+00 2.07040436e-01 9.30007707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6832 0.5262 2.3638 4.4080 -67.0233 -60.3805 -58.7818 -0.0471 7.1933 -0.0403 -4.9614 1.6814 3.2801 -0.0471 7.1933 -0.0403 -21.9051 14.9350 -2.7170 -6.5767 4.0636 15.2479 6.8759 1.7423 2.8272 -0.4213 -1605.8546 -442.9181 -205.6310 4.1403 26.0991 23.0467 -8.4409 -11.2925 -12.4188 -354.0941 -292.5886 -105.0600 -2.3327 5.2894 5.9873 0 -477.8404523 3.202E-9 3.815E-5 -3.688713,1.2500738,2.4386392,-0.0350291,5.3480138,-0.0299447 C01 [X(C7H11N1O2)] -1.4490837 0.2070404 0.9300077 @ -0.000014050 0.000044451 0.000034283 -0.000035283 -0.000065372 0.000042144 0.000135930 0.000000589 -0.000167598 0.000005179 -0.000007589 0.000003777 -0.000014055 -0.000001112 -0.000003637 -0.000005497 0.000005631 -0.000004696 0.000003877 0.000007794 0.000001545 0.000035558 -0.000001801 -0.000005739 -0.000012609 0.000010896 -0.000026462 -0.000124774 0.000004638 0.000122224 -0.000000967 0.000000879 0.000005215 -0.000006881 0.000003527 0.000001051 0.000004288 -0.000003037 0.000010013 -0.000005730 0.000003959 0.000014516 0.000005301 0.000000573 -0.000009102 0.000005867 -0.000005677 -0.000005634 -0.000005680 -0.000001541 -0.000009711 0.000004934 -0.000002594 -0.000005205 0.000003280 0.000001042 -0.000000134 0.000015087 0.000007061 -0.000000316 0.000006224 -0.000002317 0.000003465 130.0804 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138457 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31012.inp" -scrdir="/scratch/" chk=000138457-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 000138457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 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 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 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 (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| 0.000217 0.000065 0.035669 0.010416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.7767704495 122 284 122 38 38 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 21 21 21 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 0 130.0804 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283350 0.000000 1.287856 1.285143 0.000000 4.724970 5.609198 4.686306 0.000000 3.229034 4.290997 3.240266 1.547370 0.000000 5.301483 5.659869 5.034994 1.545587 2.548017 0.000000 5.396459 5.184450 4.767920 2.543896 3.027635 1.547030 0.000000 3.110483 3.331973 2.514996 2.546569 1.522909 2.891472 2.541112 0.000000 4.260676 3.874742 3.449433 2.873447 2.533408 2.543130 1.516027 1.363832 0.000000 2.422013 2.426805 1.545967 3.933045 2.601593 4.398248 3.921992 1.515870 2.490242 0.000000 5.122642 6.310349 5.331844 1.106004 2.184434 2.192852 3.508376 3.487491 3.934359 4.768044 0.000000 5.389379 6.203109 5.249812 1.108487 2.183650 2.176692 2.770571 2.918241 3.120086 4.217460 1.780564 0.000000 2.720108 4.057275 3.045142 2.192459 1.109071 2.938172 3.628335 2.162538 3.169157 2.967974 2.440272 3.089208 0.000000 3.296292 4.692646 3.488143 2.192601 1.108559 3.501830 3.945733 2.161736 3.329830 2.751354 2.593897 2.447043 1.762118 0.000000 6.375147 6.749576 6.140888 2.193859 3.512071 1.106165 2.187782 3.950035 3.483041 5.464990 2.508925 2.539082 3.898641 4.354725 0.000000 4.995745 5.346010 4.828873 2.177060 2.773956 1.107890 2.181099 3.146116 2.924776 4.537734 2.539034 3.089481 2.734135 3.828825 1.780086 0.000000 6.224282 6.015760 5.557240 2.943778 3.640787 2.193802 1.111161 3.178900 2.152696 4.483761 3.903211 2.741117 4.431783 4.370784 2.440394 3.087406 0.000000 5.921568 5.383452 5.213138 3.497670 3.934854 2.194932 1.108269 3.325648 2.151480 4.569586 4.352771 3.829553 4.343016 4.927936 2.610723 2.439729 1.767454 0.000000 4.657063 3.730314 3.609097 3.964743 3.526622 3.535765 2.241078 2.129531 1.099977 2.674149 5.033042 4.114984 4.107307 4.218085 4.392525 3.853191 2.658408 2.494958 0.000000 2.556771 3.178595 2.116317 4.176170 2.794384 4.968475 4.656037 2.186775 3.322134 1.103763 4.900328 4.313418 3.227831 2.485341 5.989611 5.204508 5.085186 5.441261 3.592918 0.000000 3.259571 2.465552 2.121077 4.699016 3.540410 4.948306 4.139046 2.186955 2.624806 1.100210 5.636188 4.866446 3.979442 3.740109 5.977030 5.142282 4.588055 4.646917 2.340624 1.817532 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:6,7,4,9,5,10,8,3,1,2/E:(9,10)/CRV:4.3,7.3,9.1,10.1/rA:21O1O1NCCCCC3C3CHHHHHHHHHHH/rB:;s1s2;;s4;s4;s6;s5;s7s8;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5808029 0.7779124 0.6795151 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= 3403 NPrTT= 17263 LenC2= 3265 LenP2D= 11740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.492319424360 -477.614179750668 -0.121860326308 -477.811141001969 -0.196961251302 -477.793475860669 0.017665141300 -477.785185147891 0.008290712778 -477.838283228199 -0.053098080308 -477.840319177200 -0.002035949000 -477.840427314588 -0.000108137389 -477.840441159434 -0.000013844846 -477.840474261063 -0.000033101628 -477.840474184689 0.000000076373 -477.840474385743 -0.000000201054 -477.840474382595 0.000000003148 -477.840474391563 -0.000000008968 -477.840474401465 -0.000000009902 -477.840474401516 -0.000000000051 -477.840474401534 -0.000000000018 -477.840474401529 0.000000000005 -477.840474402 18 4.755856432558e+02 -2.172909485242e+03 6.907065971348e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207716. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29205100. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 2.35D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 2.66D+02 3.18D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 7.03D-01 3.01D-01. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 3.89D-04 2.29D-03. 33 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 2.41D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 3.17D-12 2.12D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 5.70D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.46D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.315 -5.076 95.999 -0.435 1.385 65.550 159.891 -12.751 232.440 5.597 9.652 109.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.100S 2017-07-12T14:58:07.000+02:00 -18.80346 -18.80232 -14.20435 -9.96280 -9.92739 -9.91656 -9.90844 -9.90509 -9.90011 -9.90002 -1.10915 -0.95647 -0.78241 -0.73812 -0.68134 -0.66980 -0.57697 -0.56212 -0.53615 -0.47974 -0.47507 -0.46286 -0.44957 -0.42477 -0.40795 -0.40442 -0.38679 -0.36489 -0.34741 -0.34428 -0.34253 -0.29227 -0.28817 -0.28086 -0.27092 -0.25726 -0.23861 -0.22208 -0.12509 -0.04010 0.05520 0.08143 0.09013 0.09945 0.10645 0.12152 0.12495 0.12666 0.13249 0.14873 0.15821 0.16455 0.17767 0.19125 0.19231 0.19766 0.20759 0.22046 0.23391 0.25173 0.26941 0.27300 0.28404 0.29268 0.30616 0.32213 0.33121 0.34582 0.35423 0.36217 0.38346 0.40206 0.42322 0.44533 0.45499 0.46351 0.47327 0.49265 0.51928 0.52686 0.53606 0.58940 0.59756 0.61090 0.63793 0.66311 0.69661 0.72771 0.74571 0.76642 0.81036 0.81662 0.85625 0.90527 0.93064 0.95954 0.97682 1.00364 1.03801 1.08065 1.11381 1.11884 1.14522 1.15456 1.18662 1.20738 1.24286 1.30080 1.38706 1.42567 1.58705 1.66801 22.36406 22.55091 22.57540 22.61113 22.64630 22.67015 22.72077 31.23200 41.44152 41.51876 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 O O N C C C C C C C H H H H H H H H H H H -0.205347 -0.198482 0.151041 -0.409536 -0.489027 -0.411071 -0.429720 0.432164 -0.340466 -0.548258 0.210759 0.203244 0.243918 0.214857 0.211000 0.210473 0.217516 0.222707 0.217138 0.245479 0.251610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.205347 -0.198482 0.151041 0.004467 -0.030251 0.010402 0.010503 0.432164 -0.123328 -0.051170 0.00000 1.44176658e+00 -2.33083842e-01 9.35181002e-01 1.03315065e+02 -5.07627757e+00 9.59991152e+01 -4.35022551e-01 1.38543681e+00 6.55499479e+01 -12.0910 -6.6805 -0.0009 -0.0005 0.0003 11.5380 34.8664 51.5870 84.0483 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 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