Gaussian 09 GINC-KIMIK2023 CBGUSER 000032213 EM64L-G09RevD.01 1-May-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 187.07560959999995 0 1 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28059.inp" -scrdir="/scratch/" chk=000032213.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 7 8 9 8 14 15 16 17 10 18 19 11 20 21 13 22 23 1.3511 1.3498 1.3498 1.3664 1.4313 1.2233 1.4559 1.456 1.4575 1.5008 1.0824 1.0819 1.0825 1.082 1.5258 1.099 1.0993 1.5122 1.0965 1.0964 1.5066 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 8 6 6 8 8 14 6 6 7 7 16 6 6 6 10 10 18 9 9 9 11 11 20 4 4 5 4 4 4 13 13 22 1 1 1 2 2 3 4 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 9 14 15 14 15 15 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 5 10 10 13 22 23 22 23 23 2 3 12 3 12 12 115.4983 110.6624 110.617 118.7674 115.6681 118.4364 117.8841 115.4452 115.5067 119.9312 117.7456 118.6257 114.833 110.3434 108.8201 114.2634 108.0441 109.4393 105.661 111.8552 109.9045 109.9722 107.7895 108.2029 109.0425 125.8871 108.8732 125.2396 109.0707 109.4478 109.468 109.7618 109.7561 109.3225 107.7326 107.7039 110.6148 108.0878 111.2732 111.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 9 9 9 9 7 7 7 8 8 8 14 14 15 15 6 6 6 18 18 18 19 19 19 9 9 20 20 21 21 4 4 4 22 22 22 23 23 23 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 12 12 12 7 7 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 10 13 22 23 14 15 16 17 10 18 19 10 18 19 16 17 16 17 11 20 21 11 20 21 11 20 21 4 5 4 5 4 5 1 2 3 1 2 3 1 2 3 0.0029 -179.9492 -179.9984 59.9051 -59.8966 -4.6256 -148.4925 148.512 4.255 -178.3982 63.2176 -54.5865 -111.5614 130.0544 12.2503 -147.2016 -1.3362 -0.1346 145.7308 178.8901 59.1991 -60.8533 -62.2518 178.0572 58.0048 52.3333 -67.3576 172.59 178.878 -1.0745 -60.1959 119.8516 57.5931 -122.3594 -59.5656 -179.2793 60.1134 60.3372 -59.3765 -179.9838 -179.4897 60.7966 -59.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4212 LenP2D= 14240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00208 0.00274 0.00327 0.00438 0.02149 0.02610 0.03314 0.03644 0.03892 0.04291 0.04506 0.04771 0.04971 0.05274 0.05558 0.05697 0.06142 0.08332 0.08525 0.08768 0.09148 0.11154 0.11546 0.12155 0.12230 0.12468 0.13618 0.14140 0.16669 0.18080 0.20617 0.21326 0.21925 0.24002 0.24552 0.24588 0.25690 0.26401 0.26931 0.27386 0.30024 0.31698 0.32327 0.33019 0.33337 0.33783 0.33913 0.34132 0.34286 0.35209 0.35437 0.35523 0.35736 0.35796 0.35861 0.40918 0.41831 0.43633 0.46880 0.52885 0.56204 0.89863 RFO step: Lambda=-9.65685879D-09. 1 2 0.00041141 0.00000007 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66383 2.67848 2.66389 2.69094 2.77248 2.35472 2.84838 2.85806 2.81109 2.87563 2.07689 2.06741 2.06751 2.07779 2.90719 2.08689 2.11012 2.85373 2.08831 2.09311 2.88428 2.08023 2.08687 2.02968 2.01901 2.01902 2.06231 2.01311 2.04405 2.09796 2.00743 2.01413 2.06079 2.09861 2.04307 2.01002 1.88947 1.88677 1.97764 1.91575 1.91904 1.87453 1.96625 1.94670 1.90287 1.90334 1.89306 1.84709 2.13800 1.91340 2.23153 1.90815 1.88008 1.93119 1.90115 1.90338 1.93942 1.86559 1.86638 1.97244 1.87304 1.91373 1.96721 -0.03667 3.12751 -1.92505 2.29470 0.17157 -0.00703 -2.47939 2.48071 0.00430 -2.76542 1.44347 -0.63197 -1.57868 2.63021 0.55477 -2.58439 0.00341 -0.00171 2.58609 -3.04713 1.08880 -0.94464 -0.99128 -3.13854 1.11120 1.06716 -1.08010 -3.11354 -2.95310 0.21262 -0.78181 2.38391 1.22197 -1.89549 -1.08911 3.11483 1.02956 0.96113 -1.11812 3.07979 3.08049 1.00124 -1.08403 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00004 -0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00005 -0.00004 0.00009 0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00005 0.00008 -0.00006 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 -0.00005 -0.00001 -0.00006 0.00001 0.00001 -0.00016 -0.00020 -0.00010 -0.00015 -0.00019 -0.00010 0.00002 0.00003 -0.00001 0.00000 0.00017 0.00016 0.00012 0.00019 0.00017 0.00013 0.00015 0.00014 0.00010 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 -0.00011 -0.00009 -0.00008 -0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00003 0.00009 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00008 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00009 -0.00004 0.00008 0.00010 0.00002 0.00001 0.00001 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 0.00005 0.00006 0.00012 0.00007 0.00016 0.00015 0.00009 0.00018 0.00012 0.00007 0.00016 -0.00044 -0.00042 -0.00042 -0.00040 -0.00050 -0.00048 -0.00006 -0.00008 -0.00006 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00005 0.00004 -0.00002 0.00011 -0.00006 -0.00004 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00005 -0.00010 -0.00008 -0.00001 -0.00004 0.00003 -0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00007 -0.00002 0.00007 0.00009 0.00002 -0.00006 -0.00011 -0.00002 -0.00005 0.00007 -0.00005 0.00010 0.00006 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00006 0.00002 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00010 -0.00010 0.00010 0.00011 -0.00013 -0.00019 -0.00009 -0.00020 -0.00026 -0.00016 -0.00002 -0.00001 0.00004 0.00005 0.00030 0.00023 0.00027 0.00033 0.00027 0.00031 0.00028 0.00021 0.00025 -0.00046 -0.00045 -0.00037 -0.00036 -0.00053 -0.00052 -0.00012 -0.00012 -0.00009 -0.00005 -0.00005 -0.00002 -0.00014 -0.00015 -0.00011 2.66378 2.67852 2.66387 2.69105 2.77242 2.35468 2.84842 2.85807 2.81114 2.87564 2.07688 2.06740 2.06750 2.07778 2.90708 2.08688 2.11013 2.85375 2.08831 2.09313 2.88431 2.08023 2.08686 2.02963 2.01891 2.01894 2.06230 2.01308 2.04409 2.09791 2.00747 2.01413 2.06077 2.09859 2.04308 2.01003 1.88953 1.88676 1.97762 1.91578 1.91905 1.87446 1.96623 1.94677 1.90296 1.90336 1.89300 1.84697 2.13798 1.91335 2.23160 1.90810 1.88018 1.93125 1.90111 1.90335 1.93938 1.86558 1.86638 1.97250 1.87305 1.91368 1.96719 -0.03667 3.12751 -1.92506 2.29470 0.17153 -0.00713 -2.47949 2.48080 0.00441 -2.76556 1.44327 -0.63206 -1.57888 2.62995 0.55461 -2.58440 0.00341 -0.00167 2.58614 -3.04683 1.08903 -0.94437 -0.99095 -3.13828 1.11151 1.06744 -1.07989 -3.11329 -2.95357 0.21216 -0.78218 2.38355 1.22144 -1.89601 -1.08923 3.11471 1.02947 0.96107 -1.11817 3.07977 3.08034 1.00110 -1.08415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001069 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233421e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 7 8 9 8 14 15 16 17 10 18 19 11 20 21 13 22 23 1.4096 1.4174 1.4097 1.424 1.4671 1.2461 1.5073 1.5124 1.4876 1.5217 1.099 1.094 1.0941 1.0995 1.5384 1.1043 1.1166 1.5101 1.1051 1.1076 1.5263 1.1008 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 8 6 6 8 8 14 6 6 7 7 16 6 6 6 10 10 18 9 9 9 11 11 20 4 4 5 4 4 4 13 13 22 1 1 1 2 2 3 4 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 9 14 15 14 15 15 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 5 10 10 13 22 23 22 23 23 2 3 12 3 12 12 116.2921 115.6806 115.6812 118.1619 115.343 117.1155 120.2043 115.0174 115.4009 118.0746 120.2415 117.0593 115.1658 108.2588 108.1041 113.3103 109.7645 109.953 107.4024 112.6579 111.538 109.0266 109.0535 108.4643 105.8302 122.4984 109.6296 127.8573 109.3289 107.7207 110.649 108.9278 109.0555 111.1207 106.8902 106.9355 113.0124 107.3172 109.6486 112.7131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 9 9 9 9 7 7 7 8 8 8 14 14 15 15 6 6 6 18 18 18 19 19 19 9 9 20 20 21 21 4 4 4 22 22 22 23 23 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 12 12 12 7 7 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 10 13 22 23 14 15 16 17 10 18 19 10 18 19 16 17 16 17 11 20 21 11 20 21 11 20 21 4 5 4 5 4 5 1 2 3 1 2 3 1 2 -2.1008 179.1932 -110.2971 131.4764 9.8303 -0.4026 -142.0588 142.1341 0.2465 -158.4471 82.7046 -36.2092 -90.4519 150.6999 31.786 -148.0744 0.1957 -0.0979 148.1721 -174.5875 62.3835 -54.124 -56.7963 -179.8253 63.6672 61.1437 -61.8853 -178.3928 -169.2004 12.182 -44.7944 136.588 70.0138 -108.6038 -62.4013 178.4669 58.9892 55.0684 -64.0634 176.459 176.4989 57.3671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.07560959999995 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181387 0.000000 2.180974 2.185246 0.000000 2.774572 3.589700 2.790645 0.000000 4.758084 5.003447 4.771676 2.307179 0.000000 7.235558 8.379188 7.255692 4.792275 4.259630 0.000000 8.570286 9.604869 8.587043 6.054411 5.093395 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0.29324 0.35266 -0.44069 -0.33487 -0.32328 -0.16668 0.37786 0.28023 -0.01251 0.22712 -0.21941 -0.12398 0.01273 -0.04172 -0.14893 -0.00882 -0.00347 -0.01634 -0.00178 0.05657 -0.01185 0.01089 0.01882 0.00406 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13097 0.86127 1.02997 0.89860 1.41736 1.35570 1.16589 0.49019 0.45028 0.33236 1.13097 0.86126 1.03010 0.89756 1.18910 1.34172 1.40835 0.34087 0.44476 0.48993 1.13097 0.86127 1.03004 0.89847 1.41794 1.25193 1.26923 0.49041 0.37936 0.40194 1.13232 0.85930 0.95016 0.87552 0.97836 1.20060 1.27561 0.12135 0.37912 0.45293 1.13249 0.85919 0.97605 0.84463 1.30759 1.07351 1.01619 0.43832 0.20257 0.36455 1.15972 0.83032 0.87520 0.80514 0.88007 1.06266 1.00621 -0.00249 0.25187 0.18257 1.17420 0.81430 0.75052 0.57434 0.85448 0.93142 0.90189 0.10996 0.18202 0.13937 1.17421 0.81428 0.75197 0.57655 0.89033 0.94772 0.84685 0.14813 0.21983 0.09652 1.17429 0.81420 0.73656 0.61821 0.83032 0.86765 0.95914 0.04326 0.11365 0.23285 1.17420 0.81411 0.72848 0.63125 0.85781 0.90293 0.94795 0.08388 0.14881 0.23681 1.17459 0.81396 0.80802 0.22557 0.85457 0.88072 0.72894 0.03493 0.07205 0.16138 1.17423 0.81420 0.75110 0.59721 0.75672 0.89257 1.01380 0.03894 0.10005 0.20866 1.17465 0.81388 0.82869 0.19414 0.85608 0.79291 0.72123 0.08943 0.08536 0.07454 0.51954 0.25024 0.52060 0.23125 0.52113 0.22976 0.51932 0.25273 0.51755 0.24742 0.51800 0.28035 0.50929 0.23440 0.50766 0.22189 0.50951 0.22969 0.50973 0.23120 -1.9906 -1.1885 0.9720 2.5139 -75.0067 -80.7533 -73.8813 -2.8856 -2.2707 2.5201 1.5404 -4.2062 2.6658 -2.8856 -2.2707 2.5201 -33.2231 14.0498 0.6164 16.2353 -18.8511 7.9268 13.1381 -2.6408 -1.6029 -6.6563 -4636.5147 -379.5111 -205.3534 12.5632 12.6927 7.1114 6.0173 4.3271 -3.4279 -821.3553 -818.2396 -93.0222 22.6630 -8.6114 -1.9022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.07560959999995 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270920 0.000000 2.265377 2.277205 0.000000 2.916262 3.685906 2.878675 0.000000 4.757272 4.612832 3.543477 2.342447 0.000000 7.292973 8.252212 6.555495 4.848976 4.359263 0.000000 8.483986 9.370928 7.506577 6.172128 5.389091 1.507296 0.000000 7.543006 8.725318 6.803373 5.531056 5.302585 1.512422 1.521720 0.000000 6.306141 6.985044 5.334157 3.770607 2.911235 1.487567 2.535376 2.539737 0.000000 4.998300 5.895675 4.447533 2.398544 2.478460 2.452265 3.814473 3.303674 1.538419 0.000000 4.147414 4.592000 3.389748 1.423984 1.246063 3.813930 5.046855 4.666216 2.537153 1.510127 0.000000 2.449255 2.406957 2.445052 1.467134 2.756378 6.196040 7.457914 6.896169 4.981333 3.762594 2.455810 0.000000 1.409638 1.417392 1.409673 2.442218 3.720146 6.951708 8.097748 7.373547 5.759745 4.600901 3.428691 1.526297 0.000000 8.619208 9.298543 7.370223 6.372402 5.260934 2.245779 1.099040 2.246789 2.696401 4.145644 5.142078 7.534426 8.100219 0.000000 9.438090 10.356835 8.550511 7.043132 6.273089 2.209187 1.094024 2.277628 3.425083 4.648383 5.930863 8.356332 9.078131 1.849792 0.000000 7.941464 9.333151 7.466919 6.054680 6.143730 2.214496 2.278081 1.094077 3.429852 3.915511 5.365682 7.477451 7.942552 3.169172 2.623135 0.000000 7.017468 8.187680 6.131586 5.304024 5.109552 2.249796 2.246521 1.099519 2.700078 3.337064 4.503245 6.584335 6.855055 2.522835 3.169003 1.851765 0.000000 6.844153 7.239212 5.796169 4.122165 2.768268 2.110302 2.958856 3.411156 1.104334 2.176072 2.766576 5.171938 6.133247 2.983541 3.659393 4.283728 3.695635 0.000000 6.261455 6.826160 4.960910 4.042295 2.960693 2.185021 2.705340 2.686019 1.116629 2.187697 2.808547 5.107725 5.644783 2.475498 3.744281 3.719803 2.436993 1.789979 0.000000 4.608479 5.868864 4.252632 2.533889 3.240112 2.741348 4.008519 3.085085 2.199140 1.105088 2.142728 3.949220 4.482169 4.407848 4.881822 3.540294 2.924072 3.105538 2.558874 0.000000 5.419486 6.394694 5.235058 2.722452 3.102437 2.637102 4.132376 3.682900 2.169009 1.107628 2.137015 4.092974 5.131565 4.663707 4.764336 4.078328 3.987962 2.525350 3.097792 1.765179 0.000000 2.673387 2.686952 3.372193 2.085048 3.602158 6.836734 8.187743 7.603421 5.722679 4.397868 3.228294 1.100809 2.152062 8.359882 9.020626 8.089895 7.385127 5.860643 5.997052 4.588204 4.477588 0.000000 3.379336 2.637141 2.724166 2.124787 2.272810 6.307213 7.479899 7.126169 4.958966 3.992827 2.506926 1.104326 2.156320 7.431525 8.376615 7.825896 6.827368 4.950382 5.016746 4.407316 4.388871 1.818625 0.000000 1.9717740 0.2642580 0.2551529 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4235 LenP2D= 14307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -776.287977346999 -776.365626447363 -0.077649100364 -776.431955884380 -0.066329437017 -775.984776788446 0.447179095934 -776.494029820514 -0.509253032068 -776.528428085057 -0.034398264542 -776.536717195739 -0.008289110682 -776.536947407363 -0.000230211625 -776.536950862211 -0.000003454848 -776.536921983804 0.000028878407 -776.536922055926 -0.000000072122 -776.536922089805 -0.000000033879 -776.536922111118 -0.000000021313 -776.536922115758 -0.000000004640 -776.536922116183 -0.000000000425 -776.536922116176 0.000000000008 -776.536922116 16 7.743641430509e+02 -3.475667374247e+03 1.101106630316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83181408e-01 -4.67576204e-01 3.82400144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003961309 0.023521199 -0.047222777 0.042222218 -0.029490515 0.007619669 0.000689478 0.037745134 0.036523712 0.011108361 0.020324136 -0.003191247 0.007377515 -0.041030281 0.007900423 0.028634806 0.005574370 -0.014815419 -0.028512415 -0.005512173 -0.002999902 -0.022603375 0.018475756 0.020496488 0.023436920 -0.009817378 -0.016530040 0.000005521 -0.003974347 0.003711497 -0.032250332 0.032010009 -0.007607258 0.007253449 -0.020624786 0.005091120 -0.039493621 -0.016412546 -0.000481730 -0.000741035 -0.010160173 0.001388053 -0.006474309 0.000733006 -0.006140168 -0.002908003 0.007662231 0.003858873 0.004457308 -0.004884646 0.008022975 -0.000172977 -0.003114995 -0.004592297 -0.002691675 -0.004553601 0.008080386 0.001027027 0.008016753 0.000835097 -0.000113092 0.006434951 -0.002225836 0.003149817 -0.005950895 -0.002097144 0.002637103 -0.004971209 0.004375526 0.047222777 0.016994523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.561325000221 -776.561387196388 -0.000062196167 -776.561387052914 0.000000143474 -776.561451407110 -0.000064354196 -776.561450476075 0.000000931035 -776.561451610547 -0.000001134472 -776.561451605034 0.000000005513 -776.561451616835 -0.000000011801 -776.561451616956 -0.000000000121 -776.561451616999 -0.000000000043 -776.561451616999 0.000000000000 -776.561451617 11 7.732002684143e+02 -3.463267703705e+03 1.095887711551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.317843 -24.317416 -24.315584 -18.834699 -18.789352 -14.011052 -10.165756 -10.055102 -10.002235 -9.938116 -9.932207 -9.931901 -9.929106 -1.203275 -1.126809 -1.125307 -1.035162 -0.962309 -0.888742 -0.755456 -0.727105 -0.652317 -0.613724 -0.563867 -0.559503 -0.536941 -0.533995 -0.523540 -0.498905 -0.476076 -0.454371 -0.453283 -0.435798 -0.423323 -0.406304 -0.401434 -0.401056 -0.381122 -0.373375 -0.368034 -0.366529 -0.361181 -0.356314 -0.340247 -0.331534 -0.327596 -0.298292 -0.288249 -0.285509 -0.257322 -0.196450 -0.070520 -0.014466 0.029364 0.032872 0.051429 0.060326 0.076088 0.085047 0.087973 0.101045 0.105870 0.116146 0.128534 0.129931 0.144189 0.148897 0.157041 0.183784 0.188212 0.200130 0.210904 0.213788 0.232902 0.248294 0.255654 0.260398 0.263848 0.268886 0.281589 0.292891 0.301709 0.309963 0.319421 0.328541 0.352786 0.357820 0.375156 0.379353 0.398799 0.414077 0.428680 0.442921 0.450414 0.484853 0.507696 0.534907 0.627837 0.634874 0.646425 0.673934 0.728987 0.741659 0.760574 0.780065 0.803026 0.811818 0.818250 0.834139 0.853141 0.875085 0.887508 0.903390 0.921807 0.928448 0.950916 0.967283 0.986931 1.058686 1.062602 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-1.42536 -0.40751 -0.26523 -1.21404 -0.35666 2.30747 -0.74254 0.10668 -0.33013 -0.21709 0.23708 0.33605 -0.03153 0.10213 0.11957 0.34077 -0.11086 0.10558 -0.06839 -0.10443 0.06023 -0.02734 -0.16362 -0.00880 -0.00176 -0.00877 -0.00367 0.03633 -0.02044 0.01592 0.01401 -0.00678 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13104 0.86124 1.03245 0.91000 1.39767 1.10196 1.40867 0.49120 0.32543 0.49572 1.13104 0.86124 1.03203 0.91112 1.15179 1.35300 1.40200 0.35825 0.47027 0.49451 1.13104 0.86124 1.03261 0.90887 1.32471 1.40987 1.17417 0.45329 0.49928 0.35864 1.13244 0.85924 0.95318 0.90446 0.95241 1.19537 1.25992 0.14319 0.39655 0.46586 1.13255 0.85914 0.97905 0.85434 1.30135 1.05320 1.02055 0.44280 0.22459 0.35740 1.15984 0.83031 0.87521 0.83059 0.88202 0.91607 1.09771 0.05701 0.12474 0.31970 1.17430 0.81434 0.74915 0.59679 0.85946 0.89288 0.89024 0.13470 0.12995 0.16964 1.17431 0.81434 0.74945 0.59800 0.89812 0.86281 0.88050 0.17243 0.10733 0.16216 1.17436 0.81425 0.73680 0.63490 0.80029 0.90043 0.92433 0.04735 0.13685 0.22375 1.17422 0.81415 0.72809 0.64287 0.84602 0.91374 0.93829 0.07478 0.16486 0.20760 1.17473 0.81391 0.81269 0.25669 0.85682 0.83746 0.71550 0.03971 0.07299 0.14732 1.17430 0.81419 0.74846 0.63201 0.74937 0.95632 0.92500 0.05856 0.15295 0.15524 1.17493 0.81386 0.83397 0.23702 0.73187 0.72686 0.81267 0.07714 0.07543 0.08245 0.51225 0.26901 0.51469 0.24145 0.51470 0.24183 0.51200 0.27015 0.51276 0.23425 0.51094 0.29974 0.50510 0.23462 0.50085 0.22625 0.50741 0.22395 0.49790 0.22573 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 F F F O O N C C C C C C C H H H H H H H H H H -0.155383 -0.165248 -0.153724 -0.262621 -0.224969 -0.093206 -0.411453 -0.419452 -0.393307 -0.504615 0.272174 -0.366394 0.433805 0.218738 0.243857 0.243464 0.217849 0.252989 0.189314 0.260285 0.272895 0.268636 0.276366 0.00000 -7.23312346e-01 3.07144691e-02 -3.33270224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8385 0.0781 -0.8471 2.0257 -73.3129 -79.2472 -76.4131 -4.1836 -11.3733 1.8918 3.0115 -2.9228 -0.0887 -4.1836 -11.3733 1.8918 6.2948 30.3353 -31.8825 12.0992 -4.9508 -10.7090 24.9938 4.2721 -11.0816 2.8617 -4184.3538 -420.8590 -317.5743 28.7750 -233.9146 7.8812 -24.3759 -131.4310 -23.9900 -755.7887 -792.2623 -119.0272 -14.6249 -35.9531 17.7379 0 -776.5614516 3.976E-9 1.447E-5 2.2389724,-2.1730375,-0.0659349,-3.1103878,-8.4557952,1.4065261 C01 [X(C7H10F3N1O2)] -0.7233123 0.0307145 -0.3332702 @ -0.000000114 -0.000016421 0.000003884 0.000009852 -0.000010069 -0.000006168 0.000003405 -0.000002721 -0.000012094 0.000038562 0.000020049 0.000000474 0.000005419 0.000021062 -0.000009523 -0.000003305 0.000006308 -0.000031755 -0.000005053 -0.000011777 0.000024438 0.000000428 0.000009117 0.000012244 0.000029472 0.000006484 -0.000004948 -0.000029912 -0.000001728 0.000021203 -0.000022134 -0.000054619 0.000013785 -0.000036116 -0.000010650 -0.000013442 -0.000012394 0.000031703 0.000005328 -0.000000493 -0.000001932 -0.000000688 0.000002203 0.000006301 -0.000001309 0.000000198 -0.000000887 0.000004117 0.000002155 -0.000001740 0.000001511 -0.000002631 0.000003794 0.000006707 0.000000360 -0.000002875 0.000003599 -0.000000559 0.000001418 -0.000007675 0.000006265 0.000009541 -0.000003151 0.000007820 -0.000003437 -0.000000303 0.000006572 0.000003081 -0.000006234 187.07560959999995 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000032213 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.07560959999995 0 1 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14632.inp" -scrdir="/scratch/" chk=000032213-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 000032213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000028 0.098948 0.034320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.330805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.6182867336 150 352 150 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.07560959999995 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270920 0.000000 2.265377 2.277205 0.000000 2.916262 3.685906 2.878675 0.000000 4.757272 4.612831 3.543477 2.342447 0.000000 7.292973 8.252212 6.555495 4.848976 4.359263 0.000000 8.483986 9.370928 7.506577 6.172128 5.389091 1.507295 0.000000 7.543006 8.725318 6.803373 5.531056 5.302585 1.512421 1.521720 0.000000 6.306141 6.985043 5.334157 3.770607 2.911235 1.487567 2.535376 2.539737 0.000000 4.998299 5.895674 4.447534 2.398544 2.478460 2.452266 3.814473 3.303674 1.538419 0.000000 4.147414 4.592000 3.389747 1.423984 1.246063 3.813930 5.046855 4.666216 2.537153 1.510128 0.000000 2.449255 2.406957 2.445052 1.467134 2.756378 6.196040 7.457914 6.896169 4.981332 3.762594 2.455810 0.000000 1.409638 1.417392 1.409673 2.442217 3.720145 6.951708 8.097747 7.373546 5.759744 4.600900 3.428691 1.526297 0.000000 8.619208 9.298542 7.370223 6.372402 5.260934 2.245779 1.099041 2.246790 2.696401 4.145645 5.142078 7.534426 8.100219 0.000000 9.438089 10.356834 8.550510 7.043132 6.273089 2.209187 1.094024 2.277628 3.425083 4.648384 5.930863 8.356331 9.078130 1.849792 0.000000 7.941464 9.333151 7.466920 6.054681 6.143730 2.214495 2.278081 1.094077 3.429852 3.915511 5.365682 7.477451 7.942552 3.169172 2.623134 0.000000 7.017468 8.187679 6.131585 5.304024 5.109552 2.249796 2.246521 1.099519 2.700078 3.337065 4.503245 6.584334 6.855055 2.522835 3.169003 1.851766 0.000000 6.844154 7.239212 5.796169 4.122165 2.768268 2.110303 2.958856 3.411156 1.104334 2.176073 2.766577 5.171938 6.133247 2.983540 3.659392 4.283728 3.695635 0.000000 6.261455 6.826160 4.960910 4.042295 2.960693 2.185021 2.705339 2.686018 1.116629 2.187697 2.808547 5.107725 5.644782 2.475498 3.744280 3.719803 2.436993 1.789979 0.000000 4.608479 5.868863 4.252632 2.533888 3.240112 2.741349 4.008519 3.085085 2.199140 1.105088 2.142727 3.949219 4.482169 4.407849 4.881822 3.540295 2.924072 3.105538 2.558874 0.000000 5.419486 6.394694 5.235058 2.722452 3.102437 2.637102 4.132375 3.682900 2.169008 1.107627 2.137015 4.092974 5.131565 4.663707 4.764335 4.078328 3.987962 2.525350 3.097792 1.765179 0.000000 2.673387 2.686952 3.372193 2.085047 3.602157 6.836734 8.187742 7.603421 5.722678 4.397867 3.228293 1.100808 2.152062 8.359881 9.020626 8.089895 7.385127 5.860643 5.997051 4.588203 4.477588 0.000000 3.379335 2.637141 2.724166 2.124787 2.272810 6.307214 7.479899 7.126169 4.958966 3.992827 2.506926 1.104326 2.156320 7.431525 8.376615 7.825896 6.827368 4.950382 5.016746 4.407316 4.388871 1.818624 0.000000 C7H10F3NO2 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 0 187.07560959999995 AuxInfo=1/0/N:10,9,7,8,12,11,13,1,2,3,6,5,4/E:(3,4)(8,9,10)/CRV:6.3,12.1/rA:23FFFOO1NCCCCC3CCHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s9;s4s5s10;s4;s1s2s3s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9717739 0.2642580 0.2551529 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= 4851 NPrTT= 25056 LenC2= 4235 LenP2D= 14307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -776.307914377049 -776.379433757446 -0.071519380397 -776.437412826620 -0.057979069175 -775.931177395121 0.506235431500 -776.517282502271 -0.586105107150 -776.552455243008 -0.035172740737 -776.561027011539 -0.008571768531 -776.561463487245 -0.000436475706 -776.561467786352 -0.000004299108 -776.561470213306 -0.000002426953 -776.561416904842 0.000053308463 -776.561417029958 -0.000000125116 -776.561416998780 0.000000031178 -776.561417051929 -0.000000053149 -776.561417058395 -0.000000006466 -776.561417058571 -0.000000000176 -776.561417058576 -0.000000000005 -776.561417058579 -0.000000000003 -776.561417059 18 7.732003434959e+02 -3.463267893736e+03 1.095887846448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861842. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 9.82D+01 2.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 4.77D+01 1.71D+00. 69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 2.08D-01 8.08D-02. 69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 1.46D-04 1.86D-03. 44 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 1.48D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 1.29D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 5.86D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.353 -3.844 80.020 -5.452 -6.469 72.831 154.717 -1.558 143.990 -9.895 -24.847 133.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.400S Mon May 1 00:51:53 2017 -24.31784 -24.31742 -24.31558 -18.83470 -18.78936 -14.01104 -10.16576 -10.05511 -10.00224 -9.93811 -9.93220 -9.93190 -9.92911 -1.20327 -1.12681 -1.12531 -1.03516 -0.96231 -0.88873 -0.75546 -0.72711 -0.65232 -0.61372 -0.56387 -0.55950 -0.53694 -0.53399 -0.52354 -0.49890 -0.47608 -0.45437 -0.45328 -0.43580 -0.42332 -0.40630 -0.40143 -0.40105 -0.38112 -0.37337 -0.36803 -0.36653 -0.36118 -0.35631 -0.34025 -0.33153 -0.32760 -0.29829 -0.28825 -0.28551 -0.25733 -0.19644 -0.07053 -0.01447 0.02936 0.03287 0.05143 0.06033 0.07609 0.08505 0.08797 0.10105 0.10590 0.11619 0.12853 0.12994 0.14420 0.14892 0.15705 0.18379 0.18822 0.20014 0.21090 0.21378 0.23289 0.24825 0.25566 0.26039 0.26383 0.26887 0.28159 0.29291 0.30173 0.30997 0.31943 0.32854 0.35280 0.35784 0.37514 0.37935 0.39879 0.41407 0.42869 0.44287 0.45040 0.48483 0.50769 0.53492 0.62784 0.63487 0.64643 0.67394 0.72899 0.74168 0.76058 0.78008 0.80303 0.81183 0.81826 0.83414 0.85315 0.87509 0.88751 0.90341 0.92183 0.92846 0.95093 0.96729 0.98691 1.05870 1.06261 1.07947 1.09177 1.09948 1.11146 1.13285 1.14454 1.16584 1.19016 1.21371 1.23517 1.36802 1.48739 1.61338 1.68879 1.78574 1.83504 2.10008 22.24246 22.36299 22.45814 22.50247 22.54441 22.58624 22.64007 31.49664 41.47020 41.51208 52.89243 52.90451 53.01943 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 F F F O O N C C C C C C C H H H H H H H H H H -0.155368 -0.165240 -0.153720 -0.262587 -0.224918 -0.093217 -0.411450 -0.419452 -0.393199 -0.504631 0.272109 -0.366527 0.433822 0.218731 0.243832 0.243477 0.217834 0.252983 0.189290 0.260277 0.272897 0.268658 0.276399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O N C C C C C C C -0.155368 -0.165240 -0.153720 -0.262587 -0.224918 -0.093217 0.051113 0.041859 0.049073 0.028543 0.272109 0.178530 0.433822 0.00000 -7.46570042e-01 -8.45150526e-02 -2.65809016e-01 1.17353390e+02 -3.84356932e+00 8.00200143e+01 -5.45155779e+00 -6.46919770e+00 7.28311909e+01 -15.6578 -1.5555 0.0002 0.0008 0.0010 5.8640 9.8683 29.3448 41.2989 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 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