Gaussian 09 GINC-KIMIK2033 CBGUSER 000242749 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.12160319999992 0 1 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5173.inp" -scrdir="/scratch/" chk=000242749.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242749 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 5 13 13 6 13 23 8 9 16 7 10 11 12 17 18 19 20 21 22 14 24 15 25 26 27 28 15 29 1.3352 1.4884 1.3795 1.2136 1.4321 1.3981 1.0235 1.5168 1.5181 1.113 1.4228 1.4064 1.3992 1.4941 1.0959 1.1011 1.0971 1.0961 1.0982 1.0984 1.3949 1.0986 1.3972 1.0899 1.1002 1.1 1.1 1.3952 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 5 6 6 13 2 2 2 8 8 9 4 4 7 6 6 11 5 5 5 17 17 18 5 5 5 20 20 21 6 6 14 7 7 15 7 7 7 26 26 27 2 2 3 10 10 15 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 13 23 23 8 9 16 9 16 16 7 10 10 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 14 24 24 15 25 25 26 27 28 27 28 28 3 4 4 15 29 29 11 14 14 116.6596 124.9025 117.88 117.2097 108.0041 101.802 106.8435 114.464 112.0543 112.7517 118.4443 121.0094 120.5462 118.8319 121.848 119.3201 111.6207 110.9352 111.8661 107.394 107.6525 107.1376 111.2048 111.296 111.603 108.0352 107.7758 106.7176 120.4812 120.2451 119.2737 119.1081 120.3222 120.5697 112.196 111.735 111.7143 106.2178 106.2282 108.4212 123.9349 106.8489 129.2156 118.0862 120.4029 121.5109 118.3196 118.734 122.9464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 13 13 13 5 5 13 13 23 23 6 6 23 23 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 4 4 10 10 4 4 7 7 6 6 12 12 6 6 6 11 11 11 6 6 24 24 7 7 25 25 10 10 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 5 5 5 13 13 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 8 9 16 3 4 7 10 7 10 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 14 24 14 24 15 25 15 25 26 27 28 26 27 28 15 29 15 29 1 14 1 14 1 11 1 11 77.0195 -162.133 -43.7048 2.4205 -177.8536 179.3944 -0.728 0.436 -179.6863 -178.626 1.0805 0.3386 -179.9548 172.531 -67.7384 51.8313 59.9408 179.6715 -60.7589 -70.0563 49.6744 169.244 -179.9692 59.523 -59.5824 -63.7396 175.7527 56.6472 65.9127 -54.595 -173.7005 179.8408 -0.149 -0.0374 179.9727 -179.8487 0.1677 0.0264 -179.9572 0.0222 -179.9867 -179.9877 0.0034 -179.8223 -60.6535 61.0099 0.1879 119.3567 -118.9799 0.0 -179.9932 179.9838 -0.0094 -179.9998 0.0042 0.0091 -179.9869 179.9885 -0.0155 -0.0185 179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6260 LenP2D= 20720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00513 0.00587 0.00842 0.01267 0.01468 0.01499 0.01698 0.01726 0.01899 0.01984 0.02076 0.02095 0.02112 0.02138 0.02140 0.02155 0.04166 0.05142 0.05608 0.05685 0.05721 0.05788 0.06881 0.07062 0.07254 0.07974 0.15023 0.15725 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16080 0.16144 0.17968 0.19308 0.20723 0.22435 0.23031 0.24411 0.24877 0.24936 0.25000 0.25215 0.27539 0.30546 0.31209 0.32334 0.32967 0.33209 0.33586 0.33613 0.33674 0.33685 0.33796 0.33903 0.33971 0.33992 0.34183 0.34534 0.34848 0.34897 0.36730 0.39500 0.40888 0.42401 0.43662 0.43864 0.45434 0.46191 0.47299 0.48502 0.50916 0.56755 0.90173 RFO step: Lambda=-2.36359662D-07. 1 2 3 0.00215480 0.00000221 0.00000000 0.00000130 0.00000006 0.00000006 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 R26 R27 R28 R29 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 A47 A48 A49 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 D57 D58 D59 D60 D61 2.66977 2.84570 2.65861 2.37644 2.68836 2.62105 1.93014 2.90135 2.89150 2.09002 2.70555 2.68277 2.67034 2.87087 2.08908 2.08386 2.08719 2.08794 2.08486 2.08677 2.66507 2.06271 2.65365 2.06781 2.08200 2.09465 2.09475 2.64937 2.06641 2.02551 2.23389 2.05434 1.99495 1.90392 1.83556 1.86460 1.99067 1.91899 1.94377 2.04960 2.12931 2.10427 2.06917 2.11558 2.09844 1.91834 1.93175 1.92995 1.88710 1.89061 1.90509 1.91640 1.93531 1.93292 1.89297 1.89091 1.89425 2.09828 2.08153 2.10337 2.08904 2.10592 2.08822 1.93413 1.95498 1.95490 1.86762 1.86752 1.88011 2.17602 1.87723 2.22991 2.06775 2.11422 2.10121 2.06721 2.07813 2.13785 1.42309 -2.71798 -0.65053 0.03956 -3.10880 3.13514 -0.00891 -0.00401 3.13513 -3.13578 -0.00122 0.00344 3.13799 3.11859 -1.08129 1.03206 1.07237 -3.12751 -1.01416 -1.12524 0.95806 3.07142 3.11273 1.02112 -1.08292 -1.08519 3.10639 1.00234 1.09934 -0.99227 -3.09632 3.13819 -0.00272 -0.00098 3.14129 -3.13824 0.00379 0.00082 -3.14033 0.00039 -3.14115 3.14131 -0.00023 -3.13876 -1.05447 1.06031 0.00351 2.08781 -2.08060 -0.00005 -3.14151 3.14109 -0.00036 3.14140 0.00039 -0.00024 -3.14126 -3.14157 -0.00056 -0.00012 3.14090 -0.00002 -0.00010 -0.00003 -0.00009 -0.00003 0.00010 -0.00004 -0.00006 0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00006 0.00005 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00006 0.00004 0.00004 0.00004 0.00005 0.00010 0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00007 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 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 0.00000 0.00000 -0.00005 -0.00003 -0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00005 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00018 0.00019 0.00014 0.00002 0.00011 0.00003 0.00004 -0.00001 0.00001 -0.00008 0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 0.00003 0.00006 0.00004 0.00007 0.00010 0.00008 0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00038 -0.00012 -0.00017 -0.00001 0.00027 -0.00012 -0.00022 0.00014 0.00000 0.00005 0.00003 0.00007 0.00005 0.00005 0.00021 0.00014 0.00007 0.00011 0.00017 0.00006 -0.00006 0.00017 0.00013 0.00012 0.00014 0.00015 0.00026 0.00010 -0.00027 -0.00008 -0.00003 0.00011 -0.00021 0.00023 0.00006 0.00008 -0.00019 0.00005 -0.00008 -0.00001 0.00009 -0.00009 0.00013 -0.00004 -0.00014 0.00020 -0.00002 -0.00017 0.00021 -0.00008 0.00026 0.00002 -0.00023 -0.00001 0.00001 -0.00005 -0.00009 0.00017 -0.00007 0.00022 -0.00015 -0.00007 0.00001 0.00009 0.00007 -0.00007 -0.00009 -0.00002 0.00017 -0.00002 -0.00015 0.00021 -0.00009 -0.00012 0.00018 0.00016 -0.00034 -0.00301 -0.00290 -0.00270 -0.00041 -0.00059 0.00056 0.00043 -0.00005 -0.00018 -0.00024 -0.00043 0.00035 0.00017 0.00172 0.00154 0.00156 0.00153 0.00135 0.00138 0.00156 0.00138 0.00140 0.00156 0.00139 0.00159 0.00149 0.00132 0.00153 0.00134 0.00117 0.00137 -0.00020 -0.00017 -0.00007 -0.00004 0.00025 0.00014 0.00011 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00023 0.00022 0.00030 0.00026 0.00024 0.00032 -0.00007 -0.00009 0.00004 0.00002 0.00004 0.00005 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00017 -0.00041 -0.00016 -0.00021 0.00002 0.00030 -0.00013 -0.00022 0.00012 0.00001 0.00006 0.00002 0.00009 0.00005 0.00006 0.00022 0.00015 0.00007 0.00013 0.00018 0.00008 -0.00007 0.00019 0.00013 0.00013 0.00014 0.00016 0.00029 0.00010 -0.00027 -0.00012 -0.00003 0.00014 -0.00016 0.00017 0.00004 0.00009 -0.00017 0.00004 -0.00006 -0.00003 0.00009 -0.00009 0.00014 -0.00005 -0.00010 0.00021 -0.00002 -0.00020 0.00021 -0.00010 0.00028 0.00004 -0.00025 -0.00001 0.00001 -0.00007 -0.00009 0.00017 -0.00008 0.00024 -0.00016 -0.00008 0.00003 0.00010 0.00009 -0.00009 -0.00012 -0.00002 0.00021 -0.00006 -0.00014 0.00022 -0.00010 -0.00013 0.00020 0.00017 -0.00037 -0.00283 -0.00271 -0.00257 -0.00039 -0.00048 0.00059 0.00047 -0.00006 -0.00017 -0.00032 -0.00042 0.00031 0.00021 0.00173 0.00155 0.00155 0.00157 0.00139 0.00139 0.00159 0.00140 0.00140 0.00159 0.00140 0.00163 0.00156 0.00137 0.00159 0.00144 0.00124 0.00147 -0.00019 -0.00016 -0.00007 -0.00005 0.00023 0.00014 0.00011 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00025 0.00022 0.00032 0.00027 0.00024 0.00035 -0.00007 -0.00008 0.00002 0.00001 0.00004 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 2.66959 2.84528 2.65845 2.37623 2.68838 2.62135 1.93001 2.90112 2.89162 2.09003 2.70561 2.68279 2.67043 2.87092 2.08914 2.08408 2.08734 2.08801 2.08498 2.08695 2.66515 2.06265 2.65384 2.06794 2.08213 2.09479 2.09491 2.64966 2.06651 2.02524 2.23378 2.05431 1.99510 1.90376 1.83573 1.86464 1.99076 1.91882 1.94381 2.04954 2.12928 2.10437 2.06907 2.11572 2.09839 1.91824 1.93195 1.92993 1.88690 1.89082 1.90500 1.91668 1.93536 1.93267 1.89296 1.89092 1.89418 2.09819 2.08170 2.10329 2.08928 2.10576 2.08815 1.93416 1.95508 1.95499 1.86753 1.86740 1.88009 2.17622 1.87717 2.22977 2.06798 2.11412 2.10109 2.06741 2.07830 2.13748 1.42026 -2.72068 -0.65310 0.03917 -3.10928 3.13573 -0.00843 -0.00407 3.13496 -3.13610 -0.00164 0.00375 3.13820 3.12032 -1.07974 1.03361 1.07394 -3.12612 -1.01277 -1.12365 0.95947 3.07282 3.11433 1.02252 -1.08129 -1.08363 3.10775 1.00393 1.10077 -0.99103 -3.09485 3.13801 -0.00289 -0.00106 3.14124 -3.13801 0.00394 0.00093 -3.14031 0.00038 -3.14115 3.14128 -0.00025 -3.13852 -1.05425 1.06063 0.00379 2.08805 -2.08025 -0.00012 -3.14159 3.14111 -0.00035 3.14145 0.00043 -0.00021 -3.14123 -3.14158 -0.00056 -0.00011 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000028 0.007288 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.863243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 5 13 13 6 13 23 8 9 16 7 10 11 12 17 18 19 20 21 22 14 24 15 25 26 27 28 15 29 1.4128 1.5059 1.4069 1.2576 1.4226 1.387 1.0214 1.5353 1.5301 1.106 1.4317 1.4197 1.4131 1.5192 1.1055 1.1027 1.1045 1.1049 1.1033 1.1043 1.4103 1.0915 1.4043 1.0942 1.1017 1.1084 1.1085 1.402 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A47 A48 A49 5 6 6 13 2 2 2 8 8 9 4 4 7 6 6 11 5 5 5 17 17 18 5 5 5 20 20 21 6 6 14 7 7 15 7 7 7 26 26 27 2 2 3 10 10 15 1 1 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 13 23 23 8 9 16 9 16 16 7 10 10 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 14 24 24 15 25 25 26 27 28 27 28 28 3 4 4 15 29 29 11 14 14 116.0534 127.9927 117.7049 114.3023 109.0867 105.1699 106.8335 114.0569 109.95 111.3699 117.4333 122.0005 120.566 118.5547 121.2136 120.2318 109.9129 110.681 110.5779 108.1228 108.3237 109.1538 109.8018 110.8852 110.7482 108.4594 108.341 108.5324 120.2229 119.2628 120.5143 119.6934 120.6602 119.6464 110.8174 112.0122 112.0076 107.0067 107.0011 107.7226 124.6765 107.5574 127.7647 118.4734 121.136 120.3906 118.4423 119.0681 122.4896 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D57 D58 D59 D60 13 13 13 5 5 13 13 23 23 6 6 23 23 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 4 4 10 10 4 4 7 7 6 6 12 12 6 6 6 11 11 11 6 6 24 24 7 7 25 25 10 10 29 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 5 5 5 13 13 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 8 9 16 3 4 7 10 7 10 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 14 24 14 24 15 25 15 25 26 27 28 26 27 28 15 29 15 29 1 14 1 14 1 11 1 81.5369 -155.7285 -37.2729 2.2664 -178.1213 179.6301 -0.5104 -0.2298 179.6296 -179.6668 -0.0701 0.1971 179.7938 178.6819 -61.9534 59.1328 61.4421 -179.1932 -58.107 -64.4716 54.8931 175.9793 178.3465 58.5061 -62.0468 -62.1768 177.9828 57.4299 62.9874 -56.853 -177.4059 179.8052 -0.156 -0.0563 179.9824 -179.808 0.2174 0.0471 -179.9275 0.0222 -179.9748 179.9838 -0.0131 -179.838 -60.4168 60.7511 0.2014 119.6225 -119.2096 -0.003 -179.995 179.9712 -0.0207 179.9892 0.0222 -0.0138 -179.9809 -179.9988 -0.0319 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 197.12160319999992 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683972 0.000000 6.456704 2.290172 0.000000 5.532238 2.230664 2.360718 0.000000 8.885042 1.488435 2.744366 3.623890 0.000000 4.100353 3.615727 2.994032 1.432050 4.922529 0.000000 3.619522 4.658279 4.399281 2.452805 6.076299 1.422839 0.000000 9.219682 2.431442 3.144228 4.232580 1.516844 5.415907 6.590868 0.000000 9.983131 2.333284 4.148845 4.523377 1.518057 5.920462 6.892147 2.551954 0.000000 3.608747 4.295671 2.849100 2.470584 5.346175 1.406373 2.456898 5.711029 6.557087 0.000000 2.346292 5.958741 5.347187 3.728465 7.326691 2.429472 1.399194 7.778798 8.225675 2.812391 0.000000 4.843760 4.774318 5.198216 2.893362 6.261539 2.549608 1.494143 6.847157 6.783406 3.835875 2.497537 0.000000 6.447943 1.379497 1.213564 1.398134 2.441522 2.509340 3.770346 3.072285 3.614053 2.957191 4.935697 4.285088 0.000000 2.349555 5.682577 4.172908 3.746252 6.735762 2.431804 2.837152 7.051178 7.947912 1.394858 2.453423 4.331192 4.351644 0.000000 1.335193 6.354295 5.227100 4.197096 7.577756 2.765169 2.410836 7.947669 8.655880 2.392621 1.397250 3.777225 5.136846 1.395192 0.000000 8.803135 2.101034 2.481280 3.893592 1.113031 5.032465 6.290754 2.192603 2.202325 5.223143 7.445862 6.664144 2.580767 6.571629 7.536247 0.000000 10.230068 3.401355 4.015096 5.302793 2.174114 6.477465 7.676607 1.095890 2.834762 6.693919 8.853116 7.931416 4.088817 8.017880 8.973509 2.618017 0.000000 8.577783 2.752606 2.608898 4.061100 2.169498 5.030091 6.287637 1.101076 3.500712 5.094601 7.352868 6.763051 2.869687 6.366330 7.358296 2.483791 1.770532 0.000000 9.312916 2.636241 3.733274 4.276070 2.178095 5.485218 6.505713 1.097124 2.845171 5.961631 7.729857 6.591193 3.390094 7.279710 8.036389 3.107433 1.770269 1.768609 0.000000 10.945383 3.326974 4.864757 5.545006 2.170205 6.918399 7.945783 2.857852 1.096148 7.451144 9.261547 7.875818 4.521650 8.841432 9.626632 2.596278 2.704683 3.851200 3.260505 0.000000 9.886801 2.567451 4.379617 4.517516 2.172893 5.875990 6.762921 3.499735 1.098190 6.573963 8.089222 6.590333 3.765542 7.932682 8.571205 2.528567 3.853493 4.327806 3.827433 1.775652 0.000000 10.152261 2.572580 4.674239 4.622117 2.176913 6.052902 6.875787 2.811498 1.098450 6.854147 8.251240 6.574719 3.943933 8.233601 8.817273 3.117171 3.168890 3.823884 2.663253 1.772940 1.762559 0.000000 6.067842 2.302789 3.218558 1.023520 3.790618 2.114043 2.611458 4.469901 4.376562 3.375911 4.003393 2.473462 2.076303 4.543051 4.753986 4.259604 5.533633 4.518462 4.329698 5.456315 4.302301 4.277251 0.000000 4.500725 4.010862 2.101339 2.711807 4.803464 2.177417 3.453364 5.100677 6.136396 1.098563 3.910954 4.724497 2.634586 2.156627 3.390398 4.536172 5.999399 4.390001 5.511957 6.927894 6.231557 6.559829 3.726113 0.000000 2.595795 6.822539 6.392037 4.613810 8.237506 3.424972 2.164581 8.704147 9.040760 3.902113 1.089892 2.705425 5.897709 3.434349 2.165450 8.412634 9.790182 8.327825 8.578990 10.101325 8.863576 8.989124 4.714298 5.000661 0.000000 4.828132 5.864179 6.256757 3.981816 7.352132 3.469812 2.164487 7.922486 7.823313 4.621332 2.602747 1.100225 5.377439 4.846246 3.997006 7.758571 9.007098 7.831165 7.621785 8.918558 7.595358 7.567477 3.561524 5.599004 2.341362 0.000000 5.522399 4.494926 5.187417 2.895141 5.963712 2.885970 2.158611 6.763947 6.307410 4.209353 3.231902 1.099961 4.192224 4.851556 4.428043 6.332137 7.814026 6.812154 6.576159 7.399226 5.960597 6.137956 2.306355 4.985474 3.467039 1.759660 0.000000 5.519708 4.513175 5.193215 2.897570 5.968716 2.887987 2.158374 6.381823 6.450304 4.210819 3.229483 1.099986 4.200475 4.851415 4.426276 6.532347 7.457642 6.350306 5.971680 7.530523 6.398535 6.096770 2.313092 4.987949 3.463242 1.759799 1.784535 0.000000 2.617758 6.380202 4.583285 4.629110 7.279029 3.421092 3.926717 7.517041 8.576996 2.161275 3.440849 5.420715 5.008385 1.089584 2.173207 6.996012 8.410391 6.729071 7.839831 9.398932 8.596623 8.946875 5.500982 2.483518 4.332577 5.913473 5.922185 5.922149 0.000000 1.5472461 0.2486129 0.2212633 -9.97789 -9.96506 -9.95332 -9.92452 -9.90779 -9.90620 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178 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|V|V -24.27257 -18.79537 -18.75455 -14.04317 -10.04983 -9.97789 -9.96506 -9.95332 -9.92452 -9.90779 -9.90620 -9.90505 -9.90130 -9.89053 -9.88730 -1.12972 -1.03011 -0.94638 -0.87184 -0.78782 -0.72848 -0.71726 -0.67801 -0.64090 -0.63345 -0.59654 -0.56201 -0.54125 -0.52266 -0.49877 -0.48066 -0.46940 -0.43989 -0.43028 -0.40929 -0.40727 -0.40294 -0.39314 -0.39027 -0.38013 -0.37642 -0.37516 -0.35421 -0.34856 -0.34429 -0.33491 -0.32976 -0.32043 -0.31763 -0.30070 -0.29696 -0.26913 -0.25532 -0.23497 -0.22992 -0.18858 -0.03900 -0.03601 0.01246 0.04802 0.06727 0.08033 0.09027 0.10824 0.10880 0.11220 0.11444 0.12593 0.13780 0.14221 0.14324 0.14848 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0.000000 7.834326 0.000000 6.643728 2.360919 0.000000 5.627981 2.253966 2.375213 0.000000 9.068323 1.505878 2.802323 3.652202 0.000000 4.206048 3.644774 3.035525 1.422621 4.964855 0.000000 3.716466 4.648220 4.442385 2.439350 6.086503 1.431717 0.000000 9.484751 2.477287 3.291710 4.316044 1.535328 5.525307 6.660932 0.000000 10.189760 2.411401 4.208259 4.624227 1.530118 6.014150 6.959849 2.571730 0.000000 3.707423 4.388565 2.936455 2.485920 5.456447 1.419659 2.476383 5.903122 6.691843 0.000000 2.420252 5.977251 5.417722 3.728419 7.369523 2.445551 1.413082 7.888669 8.313999 2.829170 0.000000 4.962676 4.695406 5.214033 2.874670 6.200716 2.571407 1.519197 6.829970 6.792163 3.874017 2.542939 0.000000 6.598074 1.406876 1.257559 1.387001 2.471431 2.525242 3.769310 3.171422 3.681455 3.030765 4.962999 4.243509 0.000000 2.426137 5.783692 4.286626 3.767626 6.865388 2.453561 2.857658 7.267773 8.095067 1.410292 2.460179 4.376836 4.438857 0.000000 1.412780 6.424134 5.331711 4.215403 7.676155 2.793301 2.436108 8.125391 8.783330 2.416558 1.404250 3.830253 5.204976 1.401984 0.000000 8.965219 2.110809 2.452306 3.882195 1.105993 5.040421 6.285415 2.176972 2.190385 5.288818 7.473481 6.606903 2.561681 6.666611 7.611113 0.000000 10.464771 3.441449 4.080740 5.364192 2.176122 6.557205 7.733330 1.105491 2.841352 6.837371 8.945046 7.920032 4.145370 8.190755 9.120452 2.543676 0.000000 8.819096 2.748042 2.767939 4.076787 2.183827 5.090603 6.304016 1.102731 3.520531 5.264793 7.418737 6.685311 2.931050 6.568628 7.508161 2.492257 1.787880 0.000000 9.705396 2.724211 3.992557 4.478505 2.183848 5.721560 6.690531 1.104494 2.825494 6.286551 7.959061 6.663118 3.591345 7.627962 8.341994 3.096588 1.791579 1.798654 0.000000 11.125757 3.390667 4.870379 5.621083 2.169677 6.985072 7.998728 2.843951 1.104890 7.547720 9.332406 7.885143 4.557418 8.953541 9.727562 2.548161 2.667194 3.844749 3.202635 0.000000 10.056954 2.642037 4.395820 4.606387 2.182214 5.948690 6.819386 3.523540 1.103259 6.670598 8.158602 6.606855 3.806535 8.038149 8.666218 2.524799 3.851047 4.350491 3.826551 1.791619 0.000000 10.419925 2.670710 4.797495 4.792093 2.181248 6.214557 7.005245 2.821580 1.104271 7.056308 8.400427 6.634876 4.065698 8.445217 9.007452 3.107198 3.188638 3.827497 2.625774 1.791106 1.791938 0.000000 6.147159 2.269189 3.217023 1.021386 3.774131 2.101945 2.583221 4.489872 4.460593 3.386144 3.989414 2.426787 2.032993 4.554201 4.759015 4.224099 5.556655 4.457500 4.447116 5.530738 4.396595 4.427511 0.000000 4.599122 4.128064 2.199790 2.719017 4.942122 2.172980 3.458848 5.329504 6.281538 1.091540 3.920607 4.742671 2.722190 2.177991 3.413675 4.621351 6.166445 4.619150 5.867593 7.028446 6.328615 6.769139 3.729855 0.000000 2.634529 6.830626 6.463861 4.619691 8.269884 3.447641 2.184297 8.798334 9.122524 3.923048 1.094236 2.761078 5.922347 3.440115 2.165503 8.436877 9.873765 8.374028 8.785940 10.171294 8.931895 9.128581 4.706001 5.014563 0.000000 4.918501 5.784353 6.274912 3.961416 7.289734 3.481184 2.170597 7.901133 7.828325 4.646841 2.629190 1.101746 5.337847 4.874494 4.030352 7.704108 8.994716 7.749553 7.685134 8.927630 7.609752 7.620138 3.519423 5.608299 2.384056 0.000000 5.650516 4.398353 5.185620 2.878741 5.880891 2.911552 2.190637 6.722743 6.281646 4.250662 3.284651 1.108439 4.136303 4.903144 4.488560 6.266858 7.773858 6.724279 6.602163 7.379951 5.946262 6.154119 2.267663 5.004311 3.531927 1.776754 0.000000 5.647673 4.405303 5.194622 2.880980 5.875904 2.913702 2.190621 6.320544 6.450336 4.252252 3.282243 1.108493 4.142231 4.902990 4.486660 6.437656 7.418263 6.209981 6.002530 7.533694 6.417041 6.152708 2.265720 5.007063 3.528069 1.776732 1.790376 0.000000 2.657616 6.520196 4.728961 4.666959 7.455910 3.451794 3.950981 7.789236 8.757664 2.186197 3.445050 5.470098 5.128039 1.093496 2.170811 7.136997 8.633816 7.003143 8.241937 9.541299 8.726400 9.189820 5.527273 2.529945 4.330939 5.943117 5.978622 5.978566 0.000000 1.5392328 0.2398325 0.2148552 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6228 LenP2D= 20556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -731.396901413337 -731.400468499438 -0.003567086100 -731.621079081543 -0.220610582105 -731.648495900000 -0.027416818457 -731.729905903848 -0.081410003848 -731.733011166198 -0.003105262350 -731.733388243777 -0.000377077579 -731.733432528280 -0.000044284503 -731.733435482903 -0.000002954623 -731.733442533899 -0.000007050997 -731.733442596369 -0.000000062470 -731.733442686798 -0.000000090429 -731.733442759472 -0.000000072674 -731.733442765269 -0.000000005797 -731.733442765748 -0.000000000479 -731.733442765729 0.000000000019 -731.733442765760 -0.000000000030 -731.733442766 17 7.289270050726e+02 -3.657759152005e+03 1.224087870356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17311710e+00 -1.14141081e+00 -1.40579119e-01 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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059868121 0.013973139 0.002178934 -0.004334722 -0.014046621 0.000501748 0.005447653 0.063763775 0.002961921 0.009808010 0.007069057 0.000873998 0.001810107 -0.005279036 0.004847080 -0.012249968 -0.006362667 -0.000760830 -0.001206355 0.001658933 0.000059055 0.001554706 0.010009253 -0.007849894 -0.008339935 -0.001806330 0.004470833 -0.010042670 0.013426668 0.000217528 -0.000054669 0.001327031 0.000086839 -0.002169033 -0.010375220 -0.000492790 0.007668484 -0.061566126 -0.002245103 0.000746412 0.001499086 0.000090972 -0.036774392 -0.008127556 -0.001381542 -0.003200096 -0.002047775 -0.004133373 -0.006003652 0.002339833 0.000990825 0.000999398 0.001738482 0.000987242 -0.000682902 -0.006297121 -0.000666568 -0.005276825 0.003066420 0.000108985 0.001450200 0.000614982 0.004002178 0.001318640 -0.001129285 -0.004730938 -0.002546900 0.004185045 0.000129622 0.002868836 -0.005290254 -0.000156855 0.003080553 -0.000695572 0.000060583 0.002163559 0.000822477 0.000105710 -0.004591266 -0.002235942 0.003287512 -0.004387907 -0.001964514 -0.003691832 0.003076613 0.001729837 0.000148160 0.063763775 0.013040212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.745389702241 -731.745414443253 -0.000024741013 -731.745411589625 0.000002853628 -731.745414975357 -0.000003385732 -731.745415089131 -0.000000113774 -731.745415093002 -0.000000003871 -731.745415093577 -0.000000000575 -731.745415093616 -0.000000000039 -731.745415093610 0.000000000005 -731.745415094 9 7.282230708627e+02 -3.631603616001e+03 1.211415643521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 V V -24.266268 -18.801223 -18.755049 -14.050785 -10.053600 -9.983150 -9.966514 -9.961884 -9.933524 -9.916925 -9.914693 -9.913565 -9.910398 -9.896037 -9.891964 -1.093348 -1.011334 -0.930904 -0.878452 -0.788551 -0.726406 -0.716183 -0.682982 -0.642832 -0.631167 -0.599814 -0.562285 -0.539213 -0.523842 -0.499598 -0.480265 -0.461744 -0.435003 -0.423546 -0.408409 -0.403125 -0.397907 -0.392928 -0.381076 -0.379252 -0.376373 -0.374143 -0.357451 -0.350145 -0.345855 -0.335202 -0.331219 -0.322944 -0.317070 -0.302287 -0.296391 -0.271981 -0.253522 -0.233686 -0.232938 -0.195279 -0.046846 -0.046090 0.003506 0.043691 0.050866 0.060731 0.083090 0.098620 0.102652 0.109133 0.112287 0.117398 0.131041 0.137118 0.142695 0.144572 0.156250 0.162424 0.163316 0.168652 0.173117 0.180716 0.184966 0.187182 0.207578 0.221253 0.230451 0.240003 0.249233 0.251631 0.259285 0.271911 0.279148 0.281001 0.286874 0.293524 0.308317 0.319750 0.321958 0.333909 0.338475 0.346750 0.355626 0.358367 0.360612 0.371542 0.371928 0.383183 0.385758 0.400433 0.404204 0.420517 0.427429 0.449381 0.462388 0.469264 0.484179 0.502373 0.518840 0.521053 0.553494 0.565858 0.591585 0.601825 0.617248 0.623333 0.657250 0.700555 0.730078 0.736410 0.777600 0.801880 0.829590 0.838268 0.856902 0.873330 0.895660 0.898990 0.918691 0.922338 0.936154 0.958552 0.971478 0.975545 1.015070 1.035309 1.040473 1.047163 1.054769 1.064932 1.076825 1.093871 1.111180 1.123873 1.135621 1.182516 1.208634 1.243588 1.273113 1.276087 1.326741 1.344976 1.418053 1.459604 1.691891 1.740587 1.943384 22.274882 22.383303 22.479581 22.507003 22.571684 22.615714 22.619942 22.626051 22.643735 22.689548 22.772940 31.492135 41.520868 41.539282 52.998169 37.168044 29.116170 29.117363 22.044463 15.958822 15.957385 15.961023 15.956302 15.955676 15.953879 15.954457 15.955867 15.954376 15.956178 15.956255 3.674249 2.399595 2.762960 2.019353 1.609909 1.562204 1.533973 1.819998 1.524520 1.366218 1.790481 1.507916 1.829844 1.614455 1.399478 1.475437 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13098 0.86133 1.02508 0.91735 1.10726 1.41236 1.39706 0.35576 0.49472 0.51019 1.13239 0.85932 0.94648 0.90545 0.96848 1.16657 1.28265 0.18064 0.39582 0.48785 1.13251 0.85920 0.97219 0.85687 1.29267 1.02356 1.07002 0.43730 0.22325 0.40896 1.15907 0.83120 0.81863 0.74201 0.96397 0.99405 1.18173 0.11243 0.18427 0.48089 1.17452 0.81408 0.75162 0.53213 0.70215 0.88732 0.92899 0.00116 0.07565 0.08289 1.17436 0.81401 0.75929 0.35763 0.80449 0.94630 0.82815 -0.06238 -0.13098 0.20127 1.17436 0.81400 0.75081 0.39412 0.90882 0.88704 0.79172 -0.11969 -0.14310 0.22331 1.17423 0.81434 0.72734 0.68105 0.92833 0.92647 0.86312 0.22323 0.21846 0.12441 1.17423 0.81432 0.72651 0.69007 0.89415 0.89810 0.92542 0.16771 0.17274 0.22190 1.17434 0.81408 0.75107 0.54600 0.93660 0.92354 0.76793 0.05945 0.09794 0.23992 1.17433 0.81408 0.74802 0.55735 0.92648 0.91722 0.79473 0.14877 0.20395 0.25993 1.17418 0.81430 0.72067 0.74474 0.93576 0.87661 0.92240 0.28563 0.15693 0.20947 1.17450 0.81429 0.79965 0.14324 0.82791 0.85687 0.78703 0.09636 0.08748 0.15493 1.17434 0.81413 0.74855 0.56333 0.91272 0.93664 0.78384 0.06373 0.14099 0.25445 1.17451 0.81400 0.77915 0.31477 0.68395 0.95840 0.84862 0.00258 -0.10700 0.19568 0.51316 0.25224 0.50782 0.27921 0.50855 0.23663 0.50833 0.27437 0.50792 0.28159 0.50926 0.25829 0.50870 0.27017 0.49077 0.15760 0.50525 0.19030 0.51099 0.23124 0.51033 0.24183 0.50696 0.25871 0.50701 0.25918 0.50954 0.23526 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 27 28 29 F O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.212101 -0.325650 -0.276540 -0.468250 0.049489 0.307863 0.318618 -0.680999 -0.685148 -0.310857 -0.544856 -0.840704 0.257753 -0.392720 0.335345 0.234594 0.212962 0.254816 0.217296 0.210485 0.232450 0.221133 0.351630 0.304444 0.257772 0.247836 0.234330 0.233817 0.255191 0.00000 -1.29826634e+00 -1.22242876e+00 -1.82810195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2999 -3.1071 -0.4647 4.5562 -89.2234 -83.1667 -90.1188 -3.4412 0.2223 0.0760 -1.7204 4.3363 -2.6158 -3.4412 0.2223 0.0760 -118.7680 1.2583 16.5927 34.0753 -7.8294 -0.9768 1.0989 3.8239 4.9728 1.9124 -5228.8555 -826.9183 -244.7232 -122.9753 -168.6469 50.4079 17.6079 -163.3943 13.1406 -952.7420 -906.0748 -186.8177 1.7726 -46.3416 15.5848 0 -731.7454151 4.757E-9 5.002E-5 -1.2791042,3.2239045,-1.9448003,-2.5584728,0.1652943,0.0564862 C01 [X(C11H14F1N1O2)] -1.2982663 -1.2224288 -0.1828102 @ -0.000021889 -0.000000061 -0.000003719 -0.000044080 0.000047565 -0.000031195 0.000032760 -0.000091382 -0.000012797 0.000098586 -0.000094298 0.000019532 0.000103942 -0.000054315 -0.000018369 0.000008610 0.000020254 0.000001382 -0.000023430 -0.000050123 -0.000006999 0.000012082 -0.000035232 0.000093634 -0.000049526 0.000041465 0.000023003 -0.000071302 0.000046771 0.000005863 -0.000095926 0.000028395 -0.000005689 0.000024228 0.000040748 0.000013083 -0.000158178 0.000157135 -0.000017819 -0.000105079 -0.000017544 -0.000009665 0.000213318 0.000012549 0.000005407 -0.000013342 0.000003567 -0.000008098 -0.000002266 0.000029057 0.000023185 0.000036642 0.000033078 -0.000038629 0.000002664 -0.000043510 -0.000023660 -0.000028716 -0.000008559 -0.000001932 0.000003300 -0.000002507 0.000032178 0.000016204 -0.000044905 -0.000031242 0.000014981 0.000037689 -0.000001846 0.000023503 -0.000002379 -0.000002800 0.000026483 -0.000034303 0.000000097 0.000029632 -0.000022129 0.000003637 -0.000025023 -0.000016383 0.000031814 -0.000020607 -0.000015460 -0.000035574 0.000012428 0.000034819 -0.000002786 197.12160319999992 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242749 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.12160319999992 0 1 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20073.inp" -scrdir="/scratch/" chk=000242749-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 000242749 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000054 0.015642 0.004568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.614162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.2194568819 178 416 178 56 56 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 29 29 29 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 0 0 0 197.12160319999992 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.834325 0.000000 6.643728 2.360920 0.000000 5.627981 2.253966 2.375213 0.000000 9.068322 1.505878 2.802323 3.652202 0.000000 4.206047 3.644774 3.035525 1.422621 4.964856 0.000000 3.716466 4.648220 4.442385 2.439350 6.086503 1.431717 0.000000 9.484751 2.477288 3.291711 4.316044 1.535327 5.525308 6.660932 0.000000 10.189760 2.411401 4.208260 4.624228 1.530119 6.014150 6.959849 2.571730 0.000000 3.707423 4.388565 2.936454 2.485920 5.456446 1.419658 2.476383 5.903122 6.691843 0.000000 2.420252 5.977252 5.417723 3.728419 7.369523 2.445551 1.413082 7.888670 8.313999 2.829170 0.000000 4.962676 4.695406 5.214033 2.874671 6.200716 2.571408 1.519198 6.829970 6.792163 3.874017 2.542939 0.000000 6.598073 1.406877 1.257560 1.387001 2.471432 2.525242 3.769310 3.171423 3.681456 3.030765 4.962999 4.243509 0.000000 2.426137 5.783692 4.286625 3.767625 6.865388 2.453561 2.857658 7.267773 8.095067 1.410292 2.460180 4.376836 4.438856 0.000000 1.412780 6.424133 5.331710 4.215402 7.676154 2.793300 2.436107 8.125391 8.783329 2.416558 1.404250 3.830253 5.204975 1.401985 0.000000 8.965219 2.110809 2.452306 3.882194 1.105993 5.040421 6.285414 2.176972 2.190385 5.288818 7.473481 6.606904 2.561681 6.666611 7.611112 0.000000 10.464771 3.441449 4.080740 5.364192 2.176122 6.557205 7.733329 1.105491 2.841352 6.837370 8.945046 7.920032 4.145370 8.190755 9.120451 2.543676 0.000000 8.819095 2.748042 2.767939 4.076787 2.183827 5.090603 6.304016 1.102732 3.520531 5.264792 7.418737 6.685311 2.931050 6.568628 7.508160 2.492257 1.787880 0.000000 9.705396 2.724211 3.992558 4.478505 2.183848 5.721561 6.690531 1.104494 2.825494 6.286551 7.959062 6.663119 3.591346 7.627962 8.341994 3.096587 1.791578 1.798654 0.000000 11.125757 3.390667 4.870379 5.621083 2.169677 6.985072 7.998728 2.843951 1.104890 7.547720 9.332406 7.885143 4.557418 8.953541 9.727562 2.548161 2.667194 3.844749 3.202634 0.000000 10.056954 2.642037 4.395821 4.606387 2.182215 5.948690 6.819386 3.523540 1.103259 6.670598 8.158602 6.606855 3.806535 8.038149 8.666218 2.524799 3.851047 4.350492 3.826551 1.791620 0.000000 10.419925 2.670709 4.797496 4.792093 2.181249 6.214557 7.005245 2.821580 1.104272 7.056308 8.400427 6.634876 4.065698 8.445216 9.007451 3.107198 3.188638 3.827497 2.625773 1.791106 1.791939 0.000000 6.147159 2.269188 3.217023 1.021386 3.774131 2.101945 2.583221 4.489871 4.460593 3.386143 3.989415 2.426788 2.032992 4.554201 4.759015 4.224098 5.556654 4.457499 4.447116 5.530738 4.396594 4.427511 0.000000 4.599122 4.128064 2.199789 2.719017 4.942122 2.172981 3.458849 5.329504 6.281538 1.091540 3.920608 4.742672 2.722189 2.177991 3.413675 4.621350 6.166444 4.619150 5.867593 7.028446 6.328615 6.769139 3.729855 0.000000 2.634529 6.830625 6.463861 4.619691 8.269884 3.447641 2.184297 8.798334 9.122524 3.923048 1.094236 2.761078 5.922346 3.440115 2.165502 8.436876 9.873764 8.374028 8.785940 10.171294 8.931895 9.128580 4.706000 5.014563 0.000000 4.918501 5.784353 6.274913 3.961416 7.289735 3.481184 2.170597 7.901134 7.828326 4.646841 2.629190 1.101746 5.337847 4.874495 4.030352 7.704108 8.994717 7.749553 7.685135 8.927630 7.609752 7.620138 3.519423 5.608299 2.384056 0.000000 5.650516 4.398352 5.185621 2.878742 5.880890 2.911553 2.190637 6.722743 6.281646 4.250662 3.284652 1.108440 4.136303 4.903144 4.488560 6.266858 7.773858 6.724279 6.602164 7.379951 5.946262 6.154118 2.267664 5.004312 3.531927 1.776754 0.000000 5.647673 4.405302 5.194622 2.880980 5.875904 2.913702 2.190621 6.320544 6.450336 4.252252 3.282242 1.108492 4.142231 4.902990 4.486660 6.437656 7.418263 6.209981 6.002530 7.533693 6.417041 6.152707 2.265720 5.007063 3.528068 1.776732 1.790375 0.000000 2.657616 6.520197 4.728961 4.666959 7.455910 3.451794 3.950981 7.789236 8.757664 2.186198 3.445050 5.470099 5.128039 1.093496 2.170812 7.136997 8.633816 7.003143 8.241937 9.541299 8.726400 9.189820 5.527273 2.529945 4.330939 5.943117 5.978622 5.978566 0.000000 C11H14FNO2 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 0 0 0 197.12160319999992 AuxInfo=1/0/N:8,9,12,14,10,11,5,7,15,6,13,1,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29FOO1NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s5;s5;s6;s7;s7;s2s3s4;s10;s1s11s14;s5;s8;s8;s8;s9;s9;s9;s4;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5392325 0.2398325 0.2148552 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= 7021 NPrTT= 35868 LenC2= 6228 LenP2D= 20556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -731.416353039392 -731.366414718980 0.049938320411 -731.602581351863 -0.236166632882 -731.676618582664 -0.074037230801 -731.740270495487 -0.063651912823 -731.744816544594 -0.004546049108 -731.745274800841 -0.000458256246 -731.745323510131 -0.000048709290 -731.745327389522 -0.000003879391 -731.745414017619 -0.000086628097 -731.745413978577 0.000000039042 -731.745414187088 -0.000000208511 -731.745414242201 -0.000000055113 -731.745414261020 -0.000000018819 -731.745414262071 -0.000000001051 -731.745414262106 -0.000000000035 -731.745414262114 -0.000000000008 -731.745414262 17 7.282230581913e+02 -3.631603486002e+03 1.211415556667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 3.45D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.07D+02 2.92D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.60D-01 8.00D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 2.65D-04 2.51D-03. 55 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 3.00D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 3.60D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 9.39D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.093 -1.670 135.856 1.487 3.402 76.942 328.020 -3.085 273.458 4.736 14.742 115.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.900S 2018-01-16T17:51:39.000+01:00 -24.26627 -18.80123 -18.75505 -14.05079 -10.05360 -9.98315 -9.96652 -9.96188 -9.93352 -9.91693 -9.91469 -9.91356 -9.91040 -9.89604 -9.89197 -1.09335 -1.01134 -0.93091 -0.87845 -0.78855 -0.72641 -0.71618 -0.68298 -0.64283 -0.63117 -0.59981 -0.56229 -0.53921 -0.52384 -0.49960 -0.48027 -0.46174 -0.43500 -0.42355 -0.40841 -0.40313 -0.39791 -0.39293 -0.38108 -0.37925 -0.37637 -0.37414 -0.35745 -0.35015 -0.34585 -0.33520 -0.33122 -0.32295 -0.31707 -0.30229 -0.29639 -0.27198 -0.25352 -0.23369 -0.23294 -0.19528 -0.04685 -0.04609 0.00351 0.04369 0.05086 0.06073 0.08309 0.09862 0.10265 0.10913 0.11229 0.11739 0.13104 0.13712 0.14270 0.14457 0.15625 0.16242 0.16331 0.16865 0.17311 0.18071 0.18495 0.18718 0.20757 0.22122 0.23045 0.24000 0.24923 0.25163 0.25925 0.27191 0.27914 0.28100 0.28687 0.29351 0.30832 0.31975 0.32196 0.33392 0.33848 0.34675 0.35560 0.35837 0.36061 0.37154 0.37192 0.38318 0.38576 0.40044 0.40417 0.42053 0.42743 0.44938 0.46241 0.46927 0.48418 0.50237 0.51885 0.52106 0.55349 0.56585 0.59160 0.60183 0.61725 0.62333 0.65726 0.70055 0.73009 0.73643 0.77762 0.80188 0.82958 0.83827 0.85690 0.87333 0.89566 0.89899 0.91869 0.92233 0.93615 0.95854 0.97148 0.97555 1.01507 1.03532 1.04047 1.04717 1.05477 1.06493 1.07683 1.09387 1.11118 1.12387 1.13562 1.18250 1.20863 1.24358 1.27311 1.27608 1.32674 1.34497 1.41805 1.45962 1.69189 1.74056 1.94339 22.27488 22.38330 22.47958 22.50700 22.57168 22.61572 22.61994 22.62605 22.64373 22.68954 22.77294 31.49213 41.52087 41.53928 52.99817 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 27 28 29 F O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.212104 -0.325636 -0.276513 -0.468197 0.049469 0.307744 0.318648 -0.680996 -0.685073 -0.310873 -0.544842 -0.840694 0.257690 -0.392689 0.335357 0.234597 0.212965 0.254819 0.217285 0.210463 0.232440 0.221113 0.351622 0.304463 0.257778 0.247844 0.234327 0.233813 0.255181 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 F O O N C C C C C C C C C C C -0.212104 -0.325636 -0.276513 -0.116575 0.284066 0.307744 0.318648 0.004074 -0.021058 -0.006410 -0.287065 -0.124710 0.257690 -0.137508 0.335357 0.00000 -1.29582105e+00 1.23073365e+00 1.39793520e-01 2.03092869e+02 -1.67017633e+00 1.35856312e+02 1.48694198e+00 3.40210812e+00 7.69418148e+01 -10.3755 -2.1813 -0.0007 0.0003 0.0007 8.0831 29.7045 39.5346 72.6749 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 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|A|A|A|A|A|A|A|A|A 29.3967 39.5315 72.6657 81.7734 90.6181 165.0938 184.4048 190.1075 196.0991 215.6928 220.2579 240.5943 290.7378 314.1093 362.9499 376.9740 392.3427 445.8813 446.6877 465.6220 519.9015 535.6689 561.9209 632.6329 697.6470 699.5299 710.4922 719.2366 753.4956 830.4756 852.0016 864.0081 899.1147 924.9865 931.4826 941.4986 966.2598 987.6875 993.7109 1041.3228 1102.9765 1105.8570 1153.3281 1155.2246 1162.4307 1186.7481 1200.3451 1273.2050 1295.8348 1324.4659 1338.5564 1378.2851 1379.6391 1397.5198 1400.2905 1420.2348 1455.1931 1457.7960 1464.6922 1472.7838 1479.9620 1486.9042 1495.3008 1521.7016 1605.0637 1625.3459 1657.2711 2960.4300 2989.5438 2993.8999 3027.2809 3030.5289 3084.5946 3094.1345 3094.5535 3099.3851 3105.1686 3162.5650 3171.7333 3192.2762 3552.2492 3.1265 4.4345 5.8876 4.4510 5.1215 2.5112 1.6817 1.1268 2.3266 2.3573 3.3493 1.3324 3.7746 8.3966 3.2614 5.6102 3.5278 2.7714 3.0768 3.6863 5.1159 5.7163 2.9943 1.2735 6.8941 6.6849 6.5610 3.9271 4.0698 1.3508 3.8374 1.4200 2.9954 1.2302 4.2996 1.3636 1.3062 6.1891 1.6272 1.5107 1.8282 1.6659 1.6528 2.1855 2.7003 1.9904 2.2134 1.4920 2.9324 1.4337 1.3032 5.5209 1.2637 1.2345 1.2947 3.7606 1.5184 1.1348 1.0530 1.0533 1.0447 1.0486 1.4835 2.3037 6.5000 6.5729 7.9558 1.0400 1.0356 1.0359 1.0866 1.0979 1.0993 1.0953 1.0985 1.1006 1.1007 1.0926 1.0902 1.0962 1.0755 0.0016 0.0041 0.0183 0.0175 0.0248 0.0403 0.0337 0.0240 0.0527 0.0646 0.0957 0.0454 0.1880 0.4881 0.2531 0.4697 0.3200 0.3246 0.3617 0.4709 0.8147 0.9664 0.5571 0.3003 1.9770 1.9273 1.9514 1.1969 1.3614 0.5489 1.6412 0.6246 1.4267 0.6202 2.1980 0.7122 0.7185 3.5573 0.9467 0.9651 1.3104 1.2004 1.2953 1.7184 2.1498 1.6516 1.8790 1.4250 2.9012 1.4818 1.3758 6.1793 1.4172 1.4206 1.4958 4.4691 1.8944 1.4209 1.3310 1.3461 1.3481 1.3660 1.9543 3.1429 9.8662 10.2305 12.8742 5.3702 5.4534 5.4709 5.8671 5.9410 6.1627 6.1784 6.1981 6.2291 6.2527 6.4388 6.4620 6.5819 7.9955 0.0124 0.2850 5.3354 0.2629 1.9925 0.1416 1.4328 0.5771 5.7683 0.3087 0.9592 2.1847 5.8250 4.0877 0.9067 2.7239 11.9510 1.7930 8.3274 4.6920 9.5021 1.6288 13.2461 44.5651 31.5494 31.5205 1.2419 10.7703 6.9162 37.1283 0.5007 41.9394 3.9848 2.7063 6.5962 1.0568 2.3285 303.3154 4.1477 7.5913 251.2294 17.5015 11.4975 69.9436 349.3487 10.5699 12.3696 30.4432 4.3785 12.4290 12.8446 65.9230 36.6314 25.5991 20.7054 54.4505 98.9577 20.3489 2.3545 4.5083 15.3102 18.8410 69.6800 594.9181 18.7638 12.4649 223.2940 26.5005 15.9912 25.0788 6.5618 19.6254 7.1241 31.7400 41.3108 21.1345 30.8776 4.1713 1.8202 7.4857 35.7140 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.09 0.00 -0.02 -0.03 0.00 -0.03 0.11 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 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