Gaussian 09 GINC-KIMIK2070 CBGUSER 000137079 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.0732223999999 0 1 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24897.inp" -scrdir="/scratch/" chk=000137079.chk nprocshared=4 mem=3GB #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 000137079 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 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 8 9 10 10 11 12 12 12 12 13 13 14 14 14 17 17 17 10 10 11 11 16 16 16 13 15 15 11 15 16 13 14 18 19 20 21 17 22 23 24 25 26 1.3614 1.3631 1.3578 1.3619 1.3491 1.3498 1.3516 1.431 1.3631 1.2244 1.5198 1.5073 1.5094 1.5221 1.5261 1.0973 1.0973 1.0962 1.0964 1.5203 1.0962 1.0962 1.0946 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 1 1 1 2 2 11 3 3 3 4 4 10 13 13 13 14 14 18 8 8 8 12 12 20 12 12 12 17 17 22 8 8 9 5 5 5 6 6 7 14 14 14 24 24 25 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 2 11 15 11 15 15 4 10 16 10 16 16 14 18 19 18 19 19 12 20 21 20 21 21 17 22 23 22 23 23 9 10 10 6 7 11 7 11 11 24 25 26 25 26 26 115.5076 105.8144 108.7849 110.4852 108.0795 110.4224 112.971 106.2353 109.5961 108.9924 108.0082 108.0165 115.5767 111.6721 109.4056 109.2103 110.3035 110.2546 105.8195 108.8485 109.2077 109.258 110.1299 110.1071 109.2696 111.4954 109.8851 109.8554 109.0456 109.2393 107.2175 126.1786 110.1091 123.708 107.9271 107.4746 111.8523 107.6456 111.3286 110.4292 111.0099 110.9922 110.2621 108.3106 108.0772 108.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 15 13 13 1 1 1 2 2 2 15 15 15 1 1 2 2 11 11 3 3 3 4 4 4 10 10 10 14 14 14 18 18 18 19 19 19 13 13 13 18 18 18 19 19 19 12 12 12 22 22 22 23 23 23 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 12 20 21 9 10 3 4 16 3 4 16 3 4 16 8 9 8 9 8 9 5 6 7 5 6 7 5 6 7 8 20 21 8 20 21 8 20 21 17 22 23 17 22 23 17 22 23 24 25 26 24 25 26 24 25 26 179.9995 59.7334 -59.7321 0.0029 179.2722 -173.337 -58.0096 63.0643 -58.8905 56.4368 177.5108 63.5927 178.9201 -60.006 148.5898 -32.1192 31.8761 -148.833 -89.2886 90.0023 -63.9151 175.2474 55.7295 -178.9307 60.2318 -59.2861 59.9998 -60.8377 179.6444 -179.3537 -59.6589 60.9039 58.244 177.9388 -61.4984 -57.1483 62.5464 -176.8908 178.235 57.2111 -60.517 -59.8787 179.0975 61.3693 56.6313 -64.3926 177.8793 -60.3434 60.1763 179.9141 61.1691 -178.3113 -58.5735 178.0507 -61.4297 58.3081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6230 LenP2D= 20336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.96D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00356 0.00434 0.00474 0.00497 0.00589 0.01206 0.02142 0.03656 0.03750 0.04401 0.04812 0.04919 0.04946 0.05319 0.05509 0.05583 0.05605 0.05893 0.07408 0.08058 0.08254 0.08337 0.08701 0.09218 0.11141 0.12033 0.12157 0.13575 0.13839 0.15153 0.15997 0.16011 0.16020 0.19155 0.20079 0.21002 0.21820 0.21894 0.22238 0.23543 0.23900 0.25023 0.25089 0.25147 0.25560 0.26781 0.28846 0.29917 0.30428 0.30874 0.31825 0.32348 0.33991 0.34050 0.34099 0.34106 0.34113 0.34145 0.34283 0.34299 0.34411 0.35992 0.45327 0.50372 0.51868 0.52357 0.53057 0.53740 0.54421 0.55785 0.93840 RFO step: Lambda=-4.64944543D-08. 1 2 0.00078350 0.00000037 0.00000033 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.67053 2.68736 2.66810 2.67410 2.66718 2.63725 2.63849 2.85006 2.58404 2.34795 2.97226 2.95100 2.96145 2.88251 2.92690 2.09056 2.09056 2.08867 2.08888 2.91684 2.09529 2.09525 2.08967 2.08967 2.08761 2.03235 1.87441 1.87545 1.89571 1.86037 1.90710 2.04404 1.87893 1.91217 1.87865 1.89393 1.87521 2.02012 1.93941 1.90956 1.91021 1.91726 1.91696 1.86907 1.86895 1.87586 1.87798 1.96753 1.96954 1.89938 1.95619 1.91224 1.91217 1.91091 1.91133 1.85842 2.22706 1.90254 2.15349 1.88848 1.88551 1.91769 1.89285 1.95131 1.92635 1.93812 1.93826 1.94062 1.88006 1.88207 1.88217 -3.08541 1.07945 -0.96352 -0.01462 3.14114 -2.99341 -0.94644 1.16235 -0.98839 1.05858 -3.11582 1.15215 -3.08406 -0.97528 3.02097 -0.10718 0.98121 -2.14694 -1.13507 2.01996 -1.14261 3.04347 0.93495 3.12143 1.02433 -1.08419 1.00259 -1.09451 3.08015 -3.13803 -1.07860 1.08196 1.02508 3.08451 -1.03811 -1.01791 1.04152 -3.08110 -3.14097 1.01727 -1.01553 -1.02541 3.13283 1.10003 1.02605 -1.09890 -3.13170 -1.04547 1.04612 -3.14116 1.08024 -3.11136 -1.01545 3.11180 -1.07980 1.01611 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00008 0.00002 0.00003 -0.00003 0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 0.00000 0.00008 -0.00004 -0.00002 0.00008 0.00005 -0.00009 -0.00002 -0.00021 -0.00007 -0.00015 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00011 -0.00006 -0.00004 0.00002 -0.00009 0.00025 -0.00008 0.00008 0.00005 -0.00006 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00010 0.00003 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00008 -0.00008 -0.00003 0.00002 -0.00003 -0.00009 0.00009 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00015 -0.00015 -0.00012 0.00016 0.00032 -0.00018 -0.00027 -0.00033 -0.00033 -0.00042 -0.00047 -0.00025 -0.00034 -0.00040 0.00047 0.00063 0.00068 0.00083 0.00054 0.00069 -0.00028 -0.00028 -0.00025 -0.00020 -0.00020 -0.00017 -0.00012 -0.00013 -0.00010 -0.00017 -0.00027 -0.00021 -0.00013 -0.00023 -0.00016 -0.00015 -0.00025 -0.00018 -0.00009 -0.00008 -0.00008 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00012 0.00001 0.00008 -0.00003 0.00004 -0.00011 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00005 -0.00003 0.00011 -0.00015 0.00008 0.00000 0.00005 -0.00013 0.00011 0.00008 -0.00010 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00008 -0.00011 0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00004 0.00006 0.00001 -0.00011 0.00005 0.00009 -0.00009 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00053 -0.00059 -0.00065 0.00012 0.00008 0.00006 0.00015 0.00026 0.00014 0.00023 0.00035 0.00009 0.00018 0.00029 0.00099 0.00095 0.00103 0.00100 0.00095 0.00091 -0.00068 -0.00074 -0.00080 -0.00065 -0.00071 -0.00077 -0.00078 -0.00084 -0.00090 -0.00038 -0.00028 -0.00021 -0.00040 -0.00029 -0.00023 -0.00037 -0.00027 -0.00020 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00007 -0.00018 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00013 -0.00011 -0.00012 0.00009 0.00010 -0.00001 0.00007 -0.00011 -0.00014 0.00009 0.00014 -0.00012 0.00002 -0.00032 -0.00003 -0.00019 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00011 -0.00007 0.00013 -0.00024 0.00033 -0.00008 0.00013 -0.00008 0.00005 0.00005 -0.00007 0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 0.00007 -0.00003 0.00007 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00004 0.00008 -0.00004 0.00003 0.00003 -0.00014 -0.00004 0.00018 -0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00068 -0.00074 -0.00077 0.00028 0.00041 -0.00012 -0.00012 -0.00007 -0.00019 -0.00018 -0.00013 -0.00017 -0.00017 -0.00011 0.00146 0.00158 0.00171 0.00183 0.00149 0.00161 -0.00096 -0.00102 -0.00105 -0.00085 -0.00091 -0.00094 -0.00091 -0.00097 -0.00100 -0.00056 -0.00055 -0.00042 -0.00052 -0.00052 -0.00039 -0.00052 -0.00052 -0.00038 -0.00008 -0.00009 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 -0.00017 -0.00020 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00022 -0.00021 -0.00022 2.67063 2.68745 2.66809 2.67417 2.66707 2.63711 2.63858 2.85020 2.58393 2.34798 2.97194 2.95097 2.96127 2.88247 2.92692 2.09055 2.09054 2.08864 2.08886 2.91681 2.09528 2.09523 2.08966 2.08966 2.08760 2.03235 1.87435 1.87534 1.89563 1.86050 1.90686 2.04437 1.87885 1.91230 1.87856 1.89397 1.87527 2.02005 1.93943 1.90953 1.91026 1.91724 1.91695 1.86906 1.86893 1.87583 1.87789 1.96760 1.96952 1.89945 1.95616 1.91227 1.91214 1.91093 1.91133 1.85845 2.22702 1.90262 2.15345 1.88851 1.88554 1.91755 1.89281 1.95149 1.92629 1.93813 1.93825 1.94063 1.88007 1.88205 1.88216 -3.08609 1.07871 -0.96429 -0.01434 3.14155 -2.99354 -0.94656 1.16228 -0.98858 1.05840 -3.11595 1.15198 -3.08423 -0.97539 3.02243 -0.10560 0.98292 -2.14511 -1.13358 2.02157 -1.14357 3.04245 0.93390 3.12058 1.02342 -1.08513 1.00168 -1.09548 3.07916 -3.13859 -1.07916 1.08154 1.02456 3.08399 -1.03850 -1.01843 1.04101 -3.08148 -3.14105 1.01717 -1.01565 -1.02552 3.13270 1.09987 1.02589 -1.09907 -3.13190 -1.04576 1.04584 -3.14144 1.07997 -3.11161 -1.01571 3.11158 -1.08001 1.01589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.003850 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.138909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 8 9 10 10 11 12 12 12 12 13 13 14 14 14 17 17 17 10 10 11 11 16 16 16 13 15 15 11 15 16 13 14 18 19 20 21 17 22 23 24 25 26 1.4132 1.4221 1.4119 1.4151 1.4114 1.3956 1.3962 1.5082 1.3674 1.2425 1.5729 1.5616 1.5671 1.5254 1.5489 1.1063 1.1063 1.1053 1.1054 1.5435 1.1088 1.1088 1.1058 1.1058 1.1047 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 1 1 1 2 2 11 3 3 3 4 4 10 13 13 13 14 14 18 8 8 8 12 12 20 12 12 12 17 17 22 8 8 9 5 5 5 6 6 7 14 14 14 24 24 25 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 2 11 15 11 15 15 4 10 16 10 16 16 14 18 19 18 19 19 12 20 21 20 21 21 17 22 23 22 23 23 9 10 10 6 7 11 7 11 11 24 25 26 25 26 26 116.4451 107.396 107.4552 108.6161 106.5911 109.2688 117.1146 107.6546 109.5592 107.6385 108.5139 107.4418 115.7445 111.12 109.4098 109.447 109.8512 109.8337 107.0901 107.083 107.4787 107.6001 112.731 112.8466 108.8262 112.0816 109.5632 109.5594 109.4873 109.5113 106.4795 127.6013 109.0076 123.386 108.2017 108.0319 109.8753 108.4524 111.8017 110.3719 111.046 111.0542 111.1893 107.7196 107.8344 107.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 15 13 13 1 1 1 2 2 2 15 15 15 1 1 2 2 11 11 3 3 3 4 4 4 10 10 10 14 14 14 18 18 18 19 19 19 13 13 13 18 18 18 19 19 19 12 12 12 22 22 22 23 23 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 12 20 21 9 10 3 4 16 3 4 16 3 4 16 8 9 8 9 8 9 5 6 7 5 6 7 5 6 7 8 20 21 8 20 21 8 20 21 17 22 23 17 22 23 17 22 23 24 25 26 24 25 26 24 25 -176.7807 61.8482 -55.2054 -0.8376 179.9741 -171.5098 -54.2267 66.5977 -56.6307 60.6524 -178.5232 66.0131 -176.7038 -55.8794 173.0888 -6.1411 56.2193 -123.0105 -65.035 115.7352 -65.4669 174.3781 53.5689 178.8449 58.6899 -62.1193 57.444 -62.711 176.4798 -179.7961 -61.7993 61.992 58.7328 176.7296 -59.4791 -58.322 59.6749 -176.5339 -179.9641 58.2852 -58.1856 -58.7515 179.4978 63.027 58.7882 -62.9625 -179.4333 -59.901 59.938 -179.975 61.8931 -178.2679 -58.181 178.2929 -61.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0732223999999 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.173202 0.000000 3.521051 2.711774 0.000000 2.689014 2.662452 2.175396 0.000000 3.515281 4.215132 2.796742 3.522316 0.000000 2.712314 4.180488 3.522884 2.739551 2.182432 0.000000 4.173578 4.685834 2.700416 2.716136 2.177614 2.180514 0.000000 3.473529 2.550171 3.009840 4.311506 3.626169 4.778804 5.022670 0.000000 2.748889 3.461793 3.843352 4.454320 2.688319 3.560619 4.585947 2.308102 0.000000 1.361415 1.363058 2.353184 2.333330 2.974416 2.972713 3.729787 2.354300 2.412346 0.000000 2.344311 2.335271 1.357764 1.361923 2.369448 2.362648 2.351422 3.186224 3.274661 1.519800 0.000000 5.850672 4.652543 4.799391 6.503377 5.480809 7.034394 6.943424 2.402522 4.215820 4.741128 5.394607 0.000000 4.664795 3.951067 4.171772 5.666902 4.272311 5.765749 5.973152 1.431036 2.719032 3.683095 4.451271 1.522117 0.000000 7.147077 6.127438 6.180592 7.943424 6.491975 8.206851 8.123428 3.765504 5.152312 6.116607 6.768867 1.526099 2.522199 0.000000 2.358338 2.358760 2.924771 3.687022 2.786584 3.609940 4.310680 1.363072 1.224362 1.507314 2.523854 3.664912 2.363432 4.879840 0.000000 2.955716 3.713311 2.335740 2.324795 1.349120 1.349762 1.351583 3.991284 3.309383 2.562953 1.509385 6.107734 4.981675 7.307769 3.083233 0.000000 8.352694 7.057114 7.091555 8.924873 7.774128 9.487520 9.224917 4.920218 6.574810 7.253166 7.842460 2.518044 3.872885 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.34962 -24.34495 -24.34484 -24.34471 -24.33911 -24.33006 -24.32662 -18.85012 -18.81077 -10.19802 -10.14089 -10.12955 -10.07556 -9.97446 -9.91026 -9.90693 -9.89026 -1.27833 -1.24043 -1.21609 -1.18257 -1.17625 -1.16573 -1.15251 -1.07542 -0.99739 -0.80904 -0.76099 -0.73051 -0.69445 -0.65268 -0.62390 -0.60138 -0.59065 -0.58706 -0.56772 -0.55788 -0.54796 -0.54091 -0.53595 -0.51831 -0.48111 -0.45208 -0.44908 -0.44304 -0.44079 -0.43218 -0.42967 -0.42052 -0.41666 -0.40828 -0.40430 -0.40189 -0.39628 -0.39214 -0.38877 -0.38488 -0.38223 -0.37681 -0.37320 -0.35122 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13098 0.86124 1.02980 0.91110 1.30403 1.33051 1.29732 0.40320 0.44495 0.40075 1.13098 0.86124 1.02972 0.91043 1.39768 1.23304 1.30041 0.46454 0.38431 0.40253 1.13098 0.86124 1.03049 0.90732 1.32019 1.37946 1.23277 0.42124 0.44487 0.38216 1.13099 0.86123 1.03096 0.90780 1.25191 1.34864 1.32960 0.38212 0.42839 0.44270 1.13099 0.86123 1.03213 0.90008 1.27855 1.31771 1.33897 0.39751 0.42541 0.43387 1.13100 0.86121 1.03393 0.89629 1.27728 1.38929 1.26536 0.39861 0.46721 0.38597 1.13099 0.86122 1.03329 0.89722 1.33345 1.28671 1.31216 0.43628 0.40731 0.41125 1.13233 0.85929 0.95215 0.87383 1.01084 1.22644 1.21173 0.14224 0.41171 0.38024 1.13254 0.85909 0.98140 0.85552 1.29545 1.02768 1.05570 0.41369 0.32976 0.21181 1.17444 0.81371 0.79085 0.37252 0.88152 0.80307 0.79031 0.08168 0.07388 0.03614 1.17445 0.81378 0.80359 0.32688 0.78277 0.88979 0.80582 0.05959 0.05732 0.08483 1.17423 0.81421 0.72649 0.60498 0.86481 0.93272 0.89072 0.05229 0.18937 0.12876 1.17434 0.81414 0.74994 0.60485 0.76108 0.93684 0.92264 0.00476 0.17721 0.12043 1.17424 0.81430 0.72550 0.58981 0.86255 0.91959 0.89880 0.05778 0.17395 0.13676 1.17442 0.81400 0.80310 0.21081 0.85212 0.80925 0.85846 0.09612 0.14011 0.08772 1.17459 0.81393 0.82955 0.19559 0.76945 0.83939 0.78523 0.08763 0.08800 0.07827 1.17421 0.81435 0.72660 0.67289 0.89653 0.92740 0.90169 0.17008 0.22444 0.18075 0.51544 0.26661 0.51536 0.26781 0.51588 0.25041 0.51628 0.25083 0.51836 0.28029 0.51832 0.27817 0.51486 0.26956 0.51490 0.26931 0.51516 0.26104 -4.1514 -0.8467 -0.2354 4.2434 -87.9437 -98.2784 -103.2670 0.1561 -2.0910 1.6283 8.5527 -1.7820 -6.7707 0.1561 -2.0910 1.6283 15.5336 2.4792 -9.3889 15.5319 -2.0796 7.3308 17.7942 2.5390 3.3835 -2.9259 -4706.4242 -682.9028 -605.0287 -15.1210 -52.3704 -32.1499 -0.7687 -23.5886 4.0283 -916.7516 -911.4173 -208.0478 -3.3427 -5.5296 -12.8828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0732223999999 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284974 0.000000 3.637760 2.764617 0.000000 2.736113 2.785997 2.282046 0.000000 3.633084 4.299882 2.865961 3.643341 0.000000 2.859295 4.378510 3.643628 2.825148 2.273818 0.000000 4.338209 4.834951 2.754495 2.832006 2.271907 2.265076 0.000000 3.597918 2.770453 2.891021 4.354032 3.237291 4.658077 4.787278 0.000000 2.716214 3.430008 4.269788 4.735849 3.268309 3.991245 5.165624 2.342418 0.000000 1.413186 1.422088 2.440124 2.426883 3.032961 3.109354 3.861311 2.387338 2.473408 0.000000 2.409235 2.402820 1.411895 1.415071 2.439661 2.455208 2.434904 3.085905 3.615534 1.572851 0.000000 6.036014 4.933568 4.514724 6.487159 4.845076 6.764168 6.404274 2.439867 4.302897 4.803062 5.214353 0.000000 4.857562 4.191807 4.209068 5.821762 4.004678 5.746722 5.859595 1.508189 2.821083 3.805476 4.496325 1.525361 0.000000 7.367123 6.399967 6.015096 7.992650 5.986435 8.018349 7.694237 3.835981 5.290530 6.222606 6.681975 1.548850 2.535395 0.000000 2.417574 2.434468 3.130656 3.864062 2.879663 3.767213 4.510857 1.367417 1.242484 1.561604 2.674206 3.710803 2.445677 4.967984 0.000000 3.076853 3.843161 2.406293 2.405770 1.411412 1.395573 1.396230 3.771016 3.818943 2.659142 1.567132 5.700001 4.897681 7.010620 3.242887 0.000000 8.600846 7.385075 6.754139 8.887068 7.071466 9.159281 8.527080 5.004502 6.726549 7.355918 7.644873 2.564926 3.913609 1.543524 6.259502 8.029034 0.000000 6.136834 5.062823 4.018808 6.164695 4.416168 6.450452 5.756174 2.657567 4.663683 4.832169 4.898283 1.106278 2.161515 2.187806 3.937800 5.260160 2.803259 0.000000 6.124577 4.655281 4.554671 6.477505 5.457589 7.182852 6.802075 2.654672 4.707684 4.849877 5.341302 1.106274 2.161991 2.187579 3.966692 6.100644 2.803277 1.779610 0.000000 5.009393 4.379420 5.001940 6.375900 4.811240 6.317931 6.718002 2.120760 2.805137 4.137802 5.129588 2.202563 1.105277 2.835036 2.718578 5.633031 4.268540 3.103969 2.537618 0.000000 5.021534 4.811818 4.511522 6.051318 3.569770 5.458721 5.642028 2.122427 2.727916 4.113826 4.658474 2.204069 1.105385 2.838342 2.673242 4.696597 4.271138 2.537586 3.105306 1.797786 0.000000 7.519225 6.573018 6.631283 8.454724 6.582870 8.480859 8.402885 4.142942 5.316459 6.477831 7.167629 2.185959 2.766375 1.108780 5.145268 7.581925 2.180302 3.101467 2.540714 2.611007 3.167618 0.000000 7.528907 6.867137 6.276080 8.217957 5.750314 7.871023 7.582619 4.144578 5.277027 6.464425 6.844395 2.185893 2.765513 1.108757 5.122707 6.924695 2.180595 2.541337 3.101248 3.162765 2.613762 1.776573 0.000000 8.709790 7.248861 6.825189 8.926719 7.544922 9.516901 8.871413 5.156292 7.033607 7.433058 7.777895 2.829196 4.240430 2.197995 6.458449 8.361768 1.105806 3.164944 2.615301 4.485645 4.832243 2.545539 3.107092 0.000000 8.718878 7.518648 6.479408 8.702295 6.827272 8.975432 8.095074 5.158235 7.004285 7.421996 7.480153 2.829615 4.240383 2.198101 6.441029 7.768177 1.105808 2.615744 3.165751 4.829918 4.487297 3.106959 2.545850 1.786047 0.000000 9.526010 8.396763 7.813295 9.932136 7.931799 10.058235 9.476664 5.950815 7.486128 8.328287 8.660984 3.528960 4.728244 2.198981 7.144277 8.968968 1.104715 3.818672 3.818382 4.958538 4.961809 2.523264 2.523863 1.786470 1.786538 0.000000 0.7085914 0.2394370 0.2230304 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6224 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.29D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1157.97743501665 -1157.81621106378 0.161223952865 -1158.21969751159 -0.403486447805 -1158.08378645933 0.135911052259 -1158.32851436721 -0.244727907886 -1158.36610909640 -0.037594729189 -1158.36716470030 -0.001055603896 -1158.36736845677 -0.000203756466 -1158.36738520547 -0.000016748701 -1158.36743139640 -0.000046190929 -1158.36743173982 -0.000000343420 -1158.36743179907 -0.000000059254 -1158.36743185396 -0.000000054888 -1158.36743187376 -0.000000019804 -1158.36743187444 -0.000000000674 -1158.36743187443 0.000000000005 -1158.36743187445 -0.000000000024 -1158.36743187 17 1.155125310783e+03 -5.655975200524e+03 1.883422544083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63328285e+00 -3.33103203e-01 -9.26145924e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027667069 0.016073517 0.033541962 -0.015075560 0.029180296 -0.032207760 -0.032586927 -0.022209829 -0.030053697 0.037314564 0.023083993 -0.018300204 -0.035546470 -0.026822819 0.019201710 0.029394678 0.018124645 0.029676159 0.021709255 -0.025844927 -0.031271099 0.019162395 0.011606368 -0.015801309 0.001221713 -0.007853972 0.030799924 -0.011880637 -0.011934680 0.001653834 0.001260401 0.005965657 0.008372382 0.007194008 0.003158651 -0.002156051 -0.030092950 -0.011468513 0.005300274 0.001640012 0.000516421 0.000213890 -0.015113773 0.002585262 -0.007373082 0.004350787 0.002428885 -0.000300812 -0.005046681 -0.001517823 -0.000461915 0.001374294 -0.004216065 -0.004904126 -0.001683226 0.006478259 -0.000580306 0.000079831 0.001250817 0.007346115 0.002135813 -0.005595959 0.004717189 -0.000914110 0.002768646 0.007566639 0.001533536 -0.007190030 0.003219886 -0.001827635 0.006444824 -0.002416386 0.000569154 -0.002815295 -0.006527235 -0.006839540 -0.002196331 0.000744015 0.037314564 0.015870468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.39600130768 -1158.39601875715 -0.000017449474 -1158.39601716243 0.000001594722 -1158.39601907697 -0.000001914539 -1158.39601914204 -0.000000065073 -1158.39601915605 -0.000000014010 -1158.39601915633 -0.000000000278 -1158.39601915635 -0.000000000020 -1158.39601915634 0.000000000016 -1158.39601916 9 1.153517553146e+03 -5.585413642335e+03 1.849457907280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13104 0.86120 1.03261 0.91770 1.24086 1.38504 1.27871 0.38852 0.48737 0.40844 1.13104 0.86121 1.03167 0.92227 1.40462 1.15812 1.33926 0.48540 0.36487 0.44331 1.13105 0.86120 1.03324 0.91853 1.27081 1.41788 1.21426 0.41438 0.47779 0.38831 1.13105 0.86120 1.03318 0.91899 1.18677 1.36364 1.35149 0.37352 0.45054 0.46274 1.13105 0.86121 1.03356 0.91227 1.20858 1.34392 1.35219 0.38600 0.45797 0.45997 1.13106 0.86118 1.03658 0.90682 1.23181 1.41856 1.25387 0.38951 0.49245 0.39718 1.13105 0.86118 1.03587 0.90843 1.37789 1.29839 1.22870 0.47212 0.42446 0.38449 1.13242 0.85923 0.95548 0.89111 1.00166 1.22075 1.19072 0.17492 0.43035 0.37675 1.13259 0.85906 0.98463 0.85763 1.29099 1.01847 1.05051 0.42104 0.35749 0.20340 1.17469 0.81368 0.78532 0.47082 0.83052 0.75267 0.79356 0.08024 0.06364 0.02929 1.17469 0.81382 0.79716 0.40994 0.71059 0.89126 0.78069 0.04607 0.05700 0.07874 1.17427 0.81424 0.72608 0.61636 0.86368 0.93321 0.87515 0.06273 0.19411 0.10705 1.17448 0.81409 0.75276 0.63378 0.70696 0.94802 0.91146 0.02024 0.19136 0.10904 1.17430 0.81432 0.72363 0.61084 0.85076 0.91599 0.88576 0.06910 0.17135 0.13008 1.17452 0.81407 0.80516 0.22095 0.84096 0.77789 0.85801 0.07473 0.15610 0.06850 1.17484 0.81391 0.82497 0.27465 0.71628 0.85631 0.72661 0.08182 0.08705 0.07252 1.17425 0.81438 0.72494 0.68713 0.89677 0.92105 0.88498 0.18572 0.22529 0.16924 0.51086 0.27201 0.51093 0.27091 0.51166 0.24963 0.51140 0.24947 0.51335 0.28732 0.51331 0.28677 0.51036 0.27510 0.51037 0.27475 0.51073 0.26657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F F F F F O O C C C C C C C C H H H H H H H H H -0.131496 -0.141782 -0.127442 -0.133114 -0.146697 -0.119019 -0.122586 -0.233386 -0.175808 0.205570 0.240042 -0.366885 -0.262198 -0.346122 0.209111 0.371039 -0.683747 0.217128 0.218163 0.238716 0.239131 0.199338 0.199920 0.214544 0.214879 0.222703 0.00000 -1.78946699e+00 -4.50792667e-01 -1.42595688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5484 -1.1458 -0.3624 4.7045 -86.6793 -98.9782 -104.7782 -0.8306 -2.3767 0.0453 10.1326 -2.1663 -7.9663 -0.8306 -2.3767 0.0453 17.2393 -5.1179 -15.0540 17.9497 -4.8169 6.2141 19.5608 -3.4271 3.6831 -2.1644 -4374.4715 -819.1352 -759.7845 -72.2770 -7.5103 -85.9050 -70.2799 13.8886 -80.9699 -892.8598 -882.8886 -248.9946 -26.4337 5.6540 -30.5335 0 -1158.3960192 3.253E-9 2.345E-5 7.5333328,-1.6105656,-5.9227671,-0.6175625,-1.7670271,0.0336881 C01 [X(C8H9F7O2)] -1.789467 -0.4507927 -0.1425957 @ 0.000003637 -0.000004154 -0.000001387 -0.000006123 0.000001834 0.000014017 0.000006236 -0.000015018 -0.000005231 -0.000016221 -0.000008962 0.000003834 0.000047293 0.000044863 -0.000024099 -0.000055142 -0.000008209 -0.000055621 0.000003043 -0.000004224 -0.000019079 0.000044925 -0.000022843 0.000013700 -0.000005022 -0.000007977 0.000019474 0.000013848 -0.000053148 -0.000063326 0.000015169 0.000026422 0.000046663 -0.000001488 -0.000003500 0.000007825 -0.000031114 0.000012133 0.000026815 -0.000003731 -0.000000425 0.000007600 -0.000019447 0.000043622 -0.000046949 -0.000005980 0.000005092 0.000101109 0.000004337 -0.000000462 -0.000003259 0.000001720 0.000004101 0.000001137 -0.000001981 -0.000003694 -0.000003019 0.000005570 -0.000004253 -0.000008796 0.000000212 -0.000000978 -0.000011673 0.000001299 -0.000000798 -0.000004966 -0.000000150 0.000004862 -0.000003563 -0.000002036 -0.000003891 0.000003364 0.000000161 0.000000496 0.000005828 0.000000987 -0.000000888 -0.000000396 261.0732223999999 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000137079 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H9F7O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.0732223999999 0 1 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25548.inp" -scrdir="/scratch/" chk=000137079-Freq.chk nprocshared=4 mem=3GB #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 000137079 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 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000041 0.063386 0.020744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.0421478386 188 444 188 68 68 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0732223999999 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284975 0.000000 3.637760 2.764617 0.000000 2.736114 2.785998 2.282046 0.000000 3.633084 4.299882 2.865961 3.643341 0.000000 2.859294 4.378510 3.643628 2.825148 2.273817 0.000000 4.338209 4.834951 2.754495 2.832006 2.271907 2.265076 0.000000 3.597918 2.770453 2.891022 4.354033 3.237291 4.658077 4.787277 0.000000 2.716214 3.430008 4.269788 4.735849 3.268309 3.991245 5.165624 2.342418 0.000000 1.413186 1.422088 2.440123 2.426883 3.032961 3.109354 3.861311 2.387338 2.473408 0.000000 2.409235 2.402821 1.411895 1.415072 2.439661 2.455208 2.434904 3.085905 3.615534 1.572851 0.000000 6.036014 4.933568 4.514724 6.487160 4.845076 6.764168 6.404273 2.439867 4.302897 4.803062 5.214353 0.000000 4.857562 4.191806 4.209068 5.821762 4.004678 5.746721 5.859594 1.508189 2.821083 3.805476 4.496325 1.525361 0.000000 7.367124 6.399967 6.015096 7.992651 5.986435 8.018349 7.694236 3.835982 5.290531 6.222607 6.681976 1.548850 2.535396 0.000000 2.417574 2.434467 3.130657 3.864062 2.879663 3.767213 4.510857 1.367417 1.242485 1.561605 2.674206 3.710803 2.445676 4.967984 0.000000 3.076853 3.843161 2.406294 2.405770 1.411411 1.395572 1.396230 3.771016 3.818943 2.659142 1.567132 5.700002 4.897680 7.010620 3.242887 0.000000 8.600846 7.385076 6.754140 8.887068 7.071466 9.159281 8.527079 5.004502 6.726550 7.355919 7.644873 2.564926 3.913609 1.543523 6.259502 8.029034 0.000000 6.136834 5.062823 4.018808 6.164695 4.416168 6.450451 5.756173 2.657567 4.663684 4.832169 4.898283 1.106279 2.161516 2.187807 3.937800 5.260160 2.803260 0.000000 6.124577 4.655281 4.554671 6.477505 5.457589 7.182852 6.802074 2.654672 4.707684 4.849876 5.341302 1.106274 2.161991 2.187579 3.966691 6.100644 2.803278 1.779610 0.000000 5.009394 4.379420 5.001941 6.375900 4.811240 6.317931 6.718002 2.120760 2.805138 4.137802 5.129588 2.202563 1.105277 2.835037 2.718578 5.633031 4.268541 3.103969 2.537618 0.000000 5.021534 4.811818 4.511522 6.051318 3.569770 5.458720 5.642027 2.122427 2.727917 4.113826 4.658474 2.204069 1.105386 2.838342 2.673242 4.696596 4.271138 2.537586 3.105306 1.797786 0.000000 7.519224 6.573017 6.631283 8.454724 6.582870 8.480859 8.402884 4.142942 5.316459 6.477831 7.167628 2.185958 2.766375 1.108780 5.145268 7.581925 2.180303 3.101467 2.540714 2.611006 3.167618 0.000000 7.528907 6.867137 6.276080 8.217958 5.750314 7.871023 7.582619 4.144579 5.277028 6.464426 6.844395 2.185893 2.765513 1.108758 5.122707 6.924695 2.180596 2.541338 3.101248 3.162765 2.613762 1.776573 0.000000 8.709789 7.248860 6.825189 8.926720 7.544922 9.516900 8.871413 5.156292 7.033607 7.433058 7.777895 2.829196 4.240430 2.197995 6.458449 8.361768 1.105806 3.164944 2.615301 4.485645 4.832243 2.545540 3.107092 0.000000 8.718877 7.518647 6.479408 8.702295 6.827272 8.975432 8.095073 5.158234 7.004285 7.421995 7.480152 2.829615 4.240383 2.198100 6.441029 7.768176 1.105807 2.615743 3.165751 4.829918 4.487296 3.106958 2.545850 1.786047 0.000000 9.526010 8.396763 7.813296 9.932137 7.931799 10.058236 9.476664 5.950816 7.486129 8.328288 8.660985 3.528961 4.728245 2.198981 7.144277 8.968968 1.104716 3.818673 3.818383 4.958538 4.961809 2.523264 2.523864 1.786470 1.786539 0.000000 C8H9F7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0732223999999 AuxInfo=1/0/N:17,14,12,13,15,10,11,16,1,2,3,4,5,6,7,9,8/E:(9,10)(11,12)(13,14,15)/CRV:5.3,16.1/rA:26FFFFFFFOO1CCCCCC3CCHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4s10;;s8s12;s12;s8s9s10;s5s6s7s11;s14;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7085913 0.2394370 0.2230304 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= 7260 NPrTT= 38059 LenC2= 6224 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.29D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1157.97526066626 -1157.61018232985 0.365078336416 -1158.21571955510 -0.605537225250 -1158.06907238657 0.146647168533 -1158.36077579846 -0.291703411894 -1158.39430690412 -0.033531105658 -1158.39559896703 -0.001292062911 -1158.39589287930 -0.000293912271 -1158.39591129094 -0.000018411638 -1158.39598546501 -0.000074174071 -1158.39598494643 0.000000518580 -1158.39598595032 -0.000001003892 -1158.39598591335 0.000000036970 -1158.39598604807 -0.000000134721 -1158.39598605056 -0.000000002492 -1158.39598605073 -0.000000000169 -1158.39598605074 -0.000000000005 -1158.39598605 17 1.153517535972e+03 -5.585413364431e+03 1.849457694569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207766. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.01D-14 1.23D-09 XBig12= 1.03D+02 3.22D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.01D-14 1.23D-09 XBig12= 4.76D+01 1.48D+00. 78 vectors produced by pass 2 Test12= 1.01D-14 1.23D-09 XBig12= 2.51D-01 5.17D-02. 78 vectors produced by pass 3 Test12= 1.01D-14 1.23D-09 XBig12= 3.21D-04 2.82D-03. 57 vectors produced by pass 4 Test12= 1.01D-14 1.23D-09 XBig12= 1.17D-07 3.10D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.23D-09 XBig12= 1.56D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.23D-09 XBig12= 3.84D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.083 -7.835 84.644 -1.766 6.205 88.682 167.966 -15.086 137.836 -8.700 21.192 169.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127S 2017-07-12T05:10:28.000+02:00 -24.35305 -24.35127 -24.35053 -24.34037 -24.33842 -24.32701 -24.32556 -18.85154 -18.81120 -10.20603 -10.15039 -10.13597 -10.08107 -9.98442 -9.91885 -9.91562 -9.89744 -1.24488 -1.20474 -1.18296 -1.16531 -1.16354 -1.14692 -1.13309 -1.05757 -0.98299 -0.79189 -0.75501 -0.71904 -0.68639 -0.64498 -0.61200 -0.58866 -0.57565 -0.57343 -0.55579 -0.54646 -0.54142 -0.52951 -0.52382 -0.50597 -0.47182 -0.44425 -0.44069 -0.43537 -0.43264 -0.42805 -0.42099 -0.41300 -0.41167 -0.40453 -0.39988 -0.39560 -0.39067 -0.38994 -0.38775 -0.38303 -0.38112 -0.37294 -0.37194 -0.35293 -0.34002 -0.33424 -0.32058 -0.31392 -0.30330 -0.29790 -0.27502 -0.11206 -0.07055 -0.05022 -0.00146 0.00216 0.02159 0.03716 0.04919 0.06570 0.07328 0.09281 0.10909 0.11107 0.11587 0.12405 0.12977 0.13743 0.15165 0.16305 0.16511 0.16717 0.17759 0.19816 0.20533 0.21654 0.21947 0.23267 0.24207 0.24718 0.25134 0.26376 0.27057 0.28053 0.28388 0.29274 0.30813 0.31986 0.33271 0.34410 0.35437 0.36607 0.38221 0.39896 0.40745 0.44412 0.45552 0.46251 0.46508 0.47378 0.48662 0.57868 0.61376 0.62008 0.66557 0.69001 0.70637 0.72096 0.74016 0.75502 0.77945 0.79096 0.79764 0.81262 0.83588 0.84821 0.87533 0.89115 0.89662 0.91786 0.93359 0.94908 0.95617 0.96863 0.97336 0.99705 1.00183 1.01988 1.03413 1.04670 1.06171 1.06572 1.06886 1.08850 1.10081 1.10766 1.12155 1.13635 1.14830 1.16024 1.17129 1.21884 1.24218 1.27292 1.39965 1.65234 1.72651 1.77951 1.82421 1.87765 1.94941 2.01593 2.04880 2.09210 22.15443 22.31812 22.39690 22.44548 22.47102 22.54953 22.61583 22.63958 41.47212 41.50225 52.86653 52.88625 52.92325 52.95822 52.96832 52.98242 53.00121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F F F F F O O C C C C C C C C H H H H H H H H H -0.131480 -0.141731 -0.127406 -0.133100 -0.146710 -0.119089 -0.122579 -0.233382 -0.175827 0.205510 0.239820 -0.366894 -0.262003 -0.346093 0.209078 0.371281 -0.683771 0.217115 0.218143 0.238671 0.239066 0.199331 0.199912 0.214548 0.214882 0.222708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F O O C C C C C C C C -0.131480 -0.141731 -0.127406 -0.133100 -0.146710 -0.119089 -0.122579 -0.233382 -0.175827 0.205510 0.239820 0.068365 0.215735 0.053149 0.209078 0.371281 -0.031633 0.00000 -1.79969100e+00 4.27819970e-01 -5.64473027e-02 1.20082698e+02 -7.83483522e+00 8.46436127e+01 -1.76626913e+00 6.20510153e+00 8.86821214e+01 -5.4104 -0.0012 -0.0011 -0.0010 2.8761 7.0490 11.4204 23.9879 39.3394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3749 23.9727 39.3056 53.8321 61.0008 76.1569 101.4743 110.9912 142.6381 163.4862 197.1575 209.4396 226.2454 239.4604 243.1342 261.4021 284.8096 290.8151 313.8374 338.4172 355.7378 399.6736 420.2032 450.5000 478.8884 514.7303 548.1727 577.4917 652.7529 689.1401 740.6081 766.9275 797.7778 861.4902 887.7210 907.2332 931.5029 990.4575 1017.8899 1032.7372 1039.4114 1050.7181 1071.4766 1081.8650 1087.9504 1125.8098 1140.6776 1147.3793 1200.9517 1207.1325 1213.0966 1274.0930 1275.6633 1290.1138 1344.6311 1369.6258 1394.3112 1466.0893 1471.3117 1479.2464 1479.3157 1490.3048 1660.6354 2971.4535 2979.6414 2999.0907 3010.0246 3016.4621 3054.9747 3075.9967 3081.9612 3088.7047 5.6111 13.7650 5.0008 3.0747 3.6826 5.6193 4.5249 2.4182 7.5983 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