Gaussian 09 GINC-KIMIK2031 CBGUSER 000242748 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 254.11681279999982 0 1 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25272.inp" -scrdir="/scratch/" chk=000242748.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 000242748 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 19 19 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 18.9984033 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 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 1 1 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 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 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 15 17 17 17 8 18 18 9 18 28 12 13 19 11 14 11 15 17 20 21 22 23 24 25 26 16 27 16 29 1.331 1.3446 1.3428 1.3428 1.4935 1.372 1.213 1.4266 1.4049 1.0251 1.5156 1.5168 1.1128 1.4082 1.4125 1.4013 1.4017 1.5042 1.0918 1.0966 1.101 1.0976 1.0967 1.0985 1.0989 1.3891 1.1 1.4018 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 18 5 5 5 12 12 13 7 7 11 11 11 15 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 9 9 16 1 1 10 14 14 15 2 2 2 3 3 4 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 28 28 12 13 19 13 19 19 11 14 14 15 17 17 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 10 16 16 15 29 29 3 4 10 4 10 10 6 7 7 116.8012 124.5971 117.8662 117.5337 107.939 101.538 106.6504 114.6178 112.2117 112.8759 117.3287 122.0632 120.6081 118.3085 120.6756 121.0159 119.9682 119.8198 120.2121 111.5675 111.1436 111.936 107.3041 107.4811 107.1601 111.2017 111.4155 111.7097 107.9482 107.6794 106.6637 119.6742 120.2611 120.0647 119.766 117.864 122.37 119.0711 120.3607 120.5682 103.3993 103.4008 115.7144 104.3082 114.2825 114.2875 124.8277 107.0295 128.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 8 8 18 18 28 28 9 9 28 28 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 7 7 14 14 7 7 11 11 15 15 17 17 11 11 17 17 11 11 11 15 15 15 9 9 27 27 1 1 10 10 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 8 8 8 18 18 9 9 9 9 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 12 13 19 6 7 11 14 11 14 5 6 5 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 20 10 20 16 27 16 27 9 20 9 20 1 16 1 16 2 3 4 2 3 4 15 29 15 29 14 29 14 29 76.2703 -162.8678 -44.4974 2.2988 -178.0693 179.8918 -0.179 0.5366 -179.5342 -178.8874 0.7284 0.4697 -179.9144 172.1794 -68.0988 51.6884 59.8704 179.5922 -60.6206 -70.5943 49.1275 168.9147 179.7464 59.27 -59.9189 -64.1926 175.331 56.142 65.947 -54.5294 -173.7184 179.9118 -0.0776 -0.0185 179.992 -179.9141 0.094 0.0129 -179.979 0.0114 -179.9992 -179.9888 0.0006 180.0 0.0011 0.0002 -179.9987 -0.0067 119.956 -119.9755 179.9931 -60.0442 60.0243 -0.0004 -179.9927 179.9915 -0.0008 179.9945 -0.0132 -0.0066 179.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 44367 LenC2= 7078 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.19D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00463 0.00529 0.00710 0.01338 0.01476 0.01511 0.01617 0.01772 0.01969 0.02023 0.02028 0.02060 0.02065 0.02077 0.02121 0.02162 0.04102 0.05132 0.05651 0.05673 0.05735 0.05803 0.06986 0.07663 0.10615 0.10745 0.15511 0.15853 0.15969 0.16000 0.16000 0.16000 0.16001 0.16004 0.16029 0.16150 0.16606 0.19206 0.21484 0.22948 0.23098 0.23754 0.24738 0.24955 0.24972 0.25000 0.25000 0.25052 0.26919 0.27380 0.30719 0.30835 0.32318 0.32645 0.33486 0.33566 0.33840 0.33856 0.33996 0.34062 0.34196 0.34499 0.34710 0.35680 0.38098 0.40572 0.42307 0.43337 0.43670 0.44042 0.44770 0.45541 0.47364 0.47419 0.50551 0.54324 0.56094 0.56580 0.58026 0.95198 RFO step: Lambda=-9.97059270D-08. 1 2 0.00062506 0.00000040 0.00000040 0.00000018 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 2.65045 2.67917 2.67691 2.67692 2.85302 2.64274 2.37556 2.67646 2.63047 1.93207 2.89995 2.89058 2.08986 2.67903 2.68771 2.66509 2.66871 2.83957 2.06873 2.08882 2.08425 2.08701 2.08779 2.08476 2.08653 2.66186 2.06263 2.64868 2.06619 2.02996 2.22362 2.05734 2.00221 1.90115 1.83409 1.86249 1.99282 1.92145 1.94487 2.05071 2.14475 2.08772 2.06874 2.10449 2.10995 2.10754 2.10293 2.07272 1.91633 1.93502 1.93052 1.88578 1.89017 1.90490 1.91519 1.93651 1.93319 1.89231 1.89070 1.89483 2.08902 2.08578 2.10839 2.08419 2.07663 2.12236 2.09098 2.11044 2.08176 1.85278 1.85275 1.95474 1.85329 1.97085 1.97026 2.18726 1.87904 2.21685 1.43062 -2.71024 -0.64326 0.03543 -3.11374 3.14073 -0.00111 0.00448 -3.13736 -3.13114 0.00270 0.00525 3.13910 3.11555 -1.08519 1.03049 1.07173 -3.12901 -1.01333 -1.13103 0.95141 3.06709 3.11129 1.02054 -1.08522 -1.08981 3.10262 0.99686 1.10067 -0.99008 -3.09584 3.14069 -0.00157 -0.00067 3.14026 -3.14072 0.00137 0.00062 -3.14047 0.00029 -3.14065 3.14057 -0.00036 3.14153 0.00014 0.00124 -3.14014 0.00173 2.09229 -2.08837 -3.14120 -1.05064 1.05188 -0.00020 -3.14158 3.14088 -0.00050 -3.14157 -0.00019 -0.00018 3.14120 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00004 0.00004 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00007 -0.00001 0.00007 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00004 0.00024 0.00004 0.00001 0.00003 0.00005 0.00000 0.00003 0.00005 0.00002 -0.00003 0.00003 0.00002 -0.00019 0.00007 -0.00002 -0.00005 0.00005 -0.00007 -0.00004 0.00001 0.00004 0.00000 -0.00007 0.00010 -0.00003 0.00010 -0.00008 -0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00006 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00002 0.00005 -0.00002 0.00010 0.00004 -0.00014 0.00008 0.00000 -0.00009 0.00001 0.00000 -0.00011 0.00009 0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00036 -0.00036 -0.00041 0.00010 0.00009 0.00007 0.00007 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00010 -0.00011 -0.00008 -0.00005 -0.00006 -0.00003 -0.00010 -0.00010 -0.00007 0.00022 0.00021 0.00021 0.00024 0.00022 0.00022 0.00030 0.00029 0.00029 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00006 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00007 -0.00010 -0.00009 0.00006 0.00009 0.00002 -0.00008 0.00007 0.00001 -0.00001 0.00011 0.00001 0.00005 0.00002 -0.00013 -0.00007 0.00012 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00012 0.00005 0.00003 -0.00008 0.00021 0.00005 0.00011 -0.00017 -0.00011 -0.00007 0.00001 0.00005 -0.00005 0.00017 0.00000 -0.00017 -0.00004 0.00007 -0.00003 -0.00016 0.00002 0.00010 -0.00006 0.00004 0.00006 0.00003 -0.00002 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00005 0.00008 0.00009 -0.00017 0.00010 0.00002 -0.00012 0.00011 0.00010 0.00008 -0.00011 -0.00008 -0.00009 -0.00002 0.00014 -0.00011 -0.00025 -0.00030 -0.00030 0.00019 0.00019 0.00028 0.00031 0.00009 0.00011 -0.00014 -0.00014 0.00005 0.00005 0.00092 0.00076 0.00090 0.00081 0.00065 0.00080 0.00112 0.00096 0.00110 0.00108 0.00102 0.00106 0.00128 0.00123 0.00126 0.00095 0.00089 0.00093 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00012 0.00001 0.00015 -0.00012 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00004 -0.00011 -0.00009 0.00001 0.00007 0.00002 -0.00009 0.00012 -0.00001 -0.00003 0.00010 0.00002 0.00005 0.00007 -0.00019 -0.00003 0.00035 0.00003 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00006 -0.00007 0.00012 0.00000 -0.00012 0.00026 -0.00002 0.00008 -0.00016 -0.00007 -0.00006 -0.00007 0.00014 -0.00008 0.00027 -0.00008 -0.00019 -0.00004 0.00011 -0.00007 -0.00021 0.00007 0.00007 -0.00006 0.00007 0.00006 0.00000 0.00000 -0.00010 0.00006 0.00002 0.00002 -0.00004 0.00011 -0.00008 0.00018 0.00012 -0.00031 0.00019 0.00002 -0.00021 0.00012 0.00011 -0.00003 -0.00002 -0.00008 -0.00008 0.00001 0.00008 -0.00008 -0.00061 -0.00066 -0.00071 0.00029 0.00028 0.00035 0.00038 0.00012 0.00015 -0.00014 -0.00015 0.00008 0.00007 0.00082 0.00065 0.00082 0.00076 0.00059 0.00077 0.00102 0.00085 0.00103 0.00130 0.00123 0.00126 0.00152 0.00145 0.00148 0.00125 0.00118 0.00122 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00005 0.00002 0.00009 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 2.65038 2.67921 2.67680 2.67683 2.85303 2.64281 2.37559 2.67637 2.63059 1.93207 2.89992 2.89068 2.08988 2.67908 2.68778 2.66490 2.66869 2.83993 2.06876 2.08882 2.08425 2.08707 2.08777 2.08476 2.08659 2.66184 2.06258 2.64870 2.06625 2.02988 2.22374 2.05734 2.00209 1.90142 1.83407 1.86257 1.99267 1.92138 1.94481 2.05065 2.14489 2.08765 2.06902 2.10441 2.10976 2.10750 2.10303 2.07265 1.91612 1.93509 1.93059 1.88572 1.89023 1.90496 1.91519 1.93650 1.93309 1.89237 1.89073 1.89486 2.08898 2.08589 2.10831 2.08437 2.07676 2.12205 2.09116 2.11047 2.08156 1.85290 1.85286 1.95471 1.85327 1.97078 1.97018 2.18727 1.87912 2.21677 1.43002 -2.71091 -0.64397 0.03572 -3.11347 3.14108 -0.00073 0.00459 -3.13722 -3.13129 0.00255 0.00534 3.13917 3.11637 -1.08455 1.03131 1.07250 -3.12841 -1.01256 -1.13001 0.95226 3.06812 3.11259 1.02177 -1.08396 -1.08829 3.10407 0.99835 1.10193 -0.98890 -3.09462 3.14073 -0.00152 -0.00066 3.14028 -3.14074 0.00132 0.00063 -3.14050 0.00027 -3.14068 3.14057 -0.00038 3.14153 0.00015 0.00124 -3.14015 0.00174 2.09237 -2.08843 -3.14118 -1.05055 1.05184 -0.00023 3.14159 3.14090 -0.00047 -3.14155 -0.00017 -0.00017 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000019 0.003858 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460231e-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 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 15 17 17 17 8 18 18 9 18 28 12 13 19 11 14 11 15 17 20 21 22 23 24 25 26 16 27 16 29 1.4026 1.4178 1.4166 1.4166 1.5098 1.3985 1.2571 1.4163 1.392 1.0224 1.5346 1.5296 1.1059 1.4177 1.4223 1.4103 1.4122 1.5026 1.0947 1.1054 1.1029 1.1044 1.1048 1.1032 1.1041 1.4086 1.0915 1.4016 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 9 9 18 5 5 5 12 12 13 7 7 11 11 11 15 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 9 9 16 1 1 10 14 14 15 2 2 2 3 3 4 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 28 28 12 13 19 13 19 19 11 14 14 15 17 17 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 10 16 16 15 29 29 3 4 10 4 10 10 6 7 7 116.3079 127.4042 117.8769 114.7183 108.9282 105.0856 106.7128 114.1802 110.0909 111.4327 117.4973 122.8849 119.6178 118.5303 120.5782 120.8914 120.7533 120.4887 118.758 109.7979 110.8684 110.6105 108.0473 108.2986 109.1428 109.7325 110.9537 110.7638 108.4212 108.3293 108.5658 119.6921 119.5062 120.8017 119.4155 118.9823 121.6022 119.8042 120.9195 119.2763 106.1564 106.155 111.9983 106.1857 112.9216 112.8876 125.3209 107.6611 127.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 18 18 18 8 8 18 18 28 28 9 9 28 28 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 7 7 14 14 7 7 11 11 15 15 17 17 11 11 17 17 11 11 11 15 15 15 9 9 27 27 1 1 10 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 8 8 8 18 18 9 9 9 9 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 12 13 19 6 7 11 14 11 14 5 6 5 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 20 10 20 16 27 16 27 9 20 9 20 1 16 1 16 2 3 4 2 3 4 15 29 15 29 14 29 14 81.9687 -155.2854 -36.8559 2.0301 -178.4044 179.9506 -0.0636 0.2564 -179.7577 -179.4014 0.1546 0.301 179.857 178.5078 -62.1769 59.0427 61.4059 -179.2789 -58.0593 -64.8034 54.5118 175.7314 178.2639 58.4726 -62.1785 -62.4415 177.7672 57.1161 63.064 -56.7273 -177.3784 179.9482 -0.0901 -0.0381 179.9235 -179.9501 0.0786 0.0355 -179.9358 0.0164 -179.9459 179.9416 -0.0207 179.9962 0.008 0.0713 -179.9169 0.0992 119.8791 -119.6548 -179.9774 -60.1975 60.2685 -0.0117 180.0007 179.9592 -0.0284 -179.9986 -0.0107 -0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.11681279999982 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176439 0.000000 2.953959 2.109015 0.000000 2.953738 2.109023 2.120736 0.000000 7.681005 7.079999 8.013774 8.008126 0.000000 6.448241 7.150096 7.553388 7.556170 2.292245 0.000000 5.526319 5.035161 5.830568 5.831567 2.232685 2.355818 0.000000 8.891235 8.565201 9.424398 9.428365 1.493509 2.759207 3.632729 0.000000 4.100311 4.210708 4.672095 4.672360 3.609376 2.972273 1.426633 4.921441 0.000000 2.364069 2.413660 2.393142 2.393195 5.945999 5.336066 3.713779 7.323252 2.432728 0.000000 3.625536 2.802540 3.479133 3.479304 4.629830 4.361189 2.421365 6.053744 1.408216 1.401305 0.000000 9.216243 9.086701 9.714782 10.024232 2.433486 3.144532 4.237393 1.515567 5.407090 7.769430 6.562645 0.000000 9.981880 9.125052 10.245781 10.150821 2.331808 4.161692 4.523276 1.516760 5.914186 8.210137 6.862371 2.551990 0.000000 3.605488 5.070763 5.030298 5.030413 4.306074 2.843214 2.483923 5.361780 1.412493 2.827383 2.450255 5.715196 6.569432 0.000000 1.331016 3.703607 3.032162 3.032094 6.357194 5.229533 4.195324 7.591506 2.769481 1.401696 2.406518 7.953170 8.660016 2.405604 0.000000 2.341129 4.870064 4.357374 4.357344 5.683704 4.171237 3.741914 6.747917 2.422248 2.456405 2.817184 7.053657 7.953349 1.389055 1.401841 0.000000 2.840727 1.344603 1.342818 1.342800 7.139367 6.775417 4.945616 8.576429 3.816779 1.504216 2.525290 9.043375 9.330117 4.331516 2.529880 3.832183 0.000000 6.453949 6.430265 7.105820 7.106162 1.371955 1.212974 1.404875 2.441439 2.506986 4.934500 3.746683 3.064522 3.608453 2.974430 5.150482 4.362036 6.262191 0.000000 8.816575 8.893233 9.676414 9.522502 2.102697 2.507285 3.902782 1.112808 5.032817 7.449236 6.270025 2.193264 2.202537 5.242270 7.558241 6.592413 8.778108 2.585225 0.000000 4.523406 2.461108 3.717182 3.717407 4.618926 4.876349 2.625689 6.104578 2.168912 2.166887 1.091793 6.672886 6.698403 3.436403 3.403249 3.908881 2.740585 4.030552 6.462434 0.000000 10.231906 10.180881 10.800960 11.104532 3.404118 4.024279 5.309520 2.172832 6.471481 8.847184 7.650219 1.096556 2.834536 6.702508 8.984556 8.027205 10.134742 4.085139 2.622148 7.762007 0.000000 8.581436 8.893518 9.296625 9.681478 2.759461 2.607590 4.073996 2.170905 5.027201 7.355062 6.268068 1.100972 3.501735 5.101272 7.372687 6.375016 8.699006 2.868730 2.485134 6.544548 1.769962 0.000000 9.297177 8.813479 9.476081 9.948690 2.636849 3.722879 4.275087 2.178191 5.470178 7.708863 6.471497 1.097598 2.846205 5.957461 8.028564 7.269144 8.880372 3.375889 3.108319 6.457094 1.769249 1.769162 0.000000 10.948396 10.217976 11.306944 11.214199 3.327505 4.882925 5.547459 2.169405 6.914098 9.249577 7.917731 2.862278 1.096651 7.466160 9.635632 8.852238 10.400828 4.518962 2.597218 7.785911 2.709044 3.854834 3.266853 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.75719 0.07299 0.08013 0.22289 1.17437 0.81388 0.78082 0.26898 0.75927 0.92494 0.85693 0.05604 -0.06371 0.17460 1.17432 0.81408 0.75035 0.54905 0.91615 0.94950 0.77914 0.03167 0.16053 0.24924 1.17462 0.81381 0.82256 0.23947 0.86248 0.79214 0.72838 0.11322 0.10586 0.07800 1.17441 0.81427 0.80029 0.11379 0.84886 0.86417 0.79645 0.08483 0.08885 0.14094 0.51100 0.25423 0.51243 0.22258 0.51075 0.26634 0.50912 0.23060 0.50991 0.26356 0.51135 0.27469 0.51105 0.25327 0.51017 0.26229 0.49992 0.18807 0.48717 0.17745 0.50885 0.22581 -5.9111 -0.7298 -0.3303 5.9651 -107.4884 -100.9622 -104.1691 7.9876 0.4283 0.0448 -3.2819 3.2444 0.0375 7.9876 0.4283 0.0448 -150.4303 17.2167 9.8139 18.6495 0.1998 -5.9586 8.5296 1.5451 3.0308 0.6410 -7063.5663 -952.8920 -305.2544 42.0102 -181.0642 30.7458 31.5397 -204.4701 29.9195 -1471.3692 -1281.9847 -221.5097 8.6385 -68.6821 -4.3190 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275939 0.000000 2.966298 2.265907 0.000000 2.968077 2.265892 2.265392 0.000000 7.829894 6.958615 8.051465 8.044916 0.000000 6.626612 7.131502 7.645797 7.643440 2.359836 0.000000 5.627544 4.957091 5.871793 5.869421 2.252673 2.371684 0.000000 9.069100 8.463444 9.482743 9.484933 1.509756 2.813842 3.657777 0.000000 4.212361 4.169924 4.724981 4.722693 3.633728 3.011580 1.416323 4.958639 0.000000 2.430465 2.421555 2.433637 2.433165 5.975125 5.408200 3.727204 7.373727 2.458356 0.000000 3.708674 2.752971 3.526706 3.524754 4.635824 4.407383 2.422791 6.077140 1.417684 1.410306 0.000000 9.495259 9.038162 9.831850 10.162917 2.477380 3.308489 4.323679 1.534588 5.524048 7.898062 6.652999 0.000000 10.182043 9.082570 10.377087 10.238824 2.412715 4.214736 4.621525 1.529627 6.001531 8.308862 6.947805 2.572489 0.000000 3.705997 5.053732 5.065744 5.063610 4.386349 2.920698 2.493248 5.459107 1.422274 2.841844 2.454727 5.915841 6.686881 0.000000 1.402559 3.740790 3.053567 3.053499 6.430905 5.329278 4.225027 7.689581 2.809828 1.412222 2.426081 8.147796 8.787313 2.431317 0.000000 2.415944 4.876348 4.370705 4.369517 5.776920 4.274972 3.764175 6.867065 2.447803 2.456299 2.820658 7.281940 8.086550 1.408595 1.401622 0.000000 2.873346 1.417753 1.416557 1.416565 7.141662 6.838345 4.951795 8.600492 3.836412 1.502638 2.530414 9.136074 9.408722 4.344466 2.535996 3.831741 0.000000 6.599208 6.347074 7.156022 7.153208 1.398475 1.257093 1.391986 2.471149 2.517679 4.966987 3.753743 3.173829 3.675011 3.035384 5.218527 4.440511 6.278366 0.000000 8.960000 8.798236 9.711993 9.570949 2.112507 2.463780 3.886934 1.105906 5.030086 7.475566 6.270212 2.178058 2.190674 5.284913 7.620187 6.664206 8.789536 2.561095 0.000000 4.587924 2.348681 3.748471 3.745886 4.613776 4.926021 2.645616 6.116368 2.187030 2.161704 1.094726 6.732130 6.789011 3.451464 3.414943 3.915326 2.721969 4.036255 6.464310 0.000000 10.476523 10.135791 10.915121 11.223077 3.441586 4.101338 5.372198 2.173896 6.556141 8.955456 7.724983 1.105354 2.840520 6.850767 9.144408 8.207632 10.217968 4.148642 2.545494 7.821787 0.000000 8.838423 8.791267 9.344306 9.787290 2.751483 2.790390 4.092856 2.185699 5.097460 7.437510 6.300747 1.102936 3.522544 5.286680 7.540052 6.593943 8.739657 2.941555 2.494392 6.532970 1.787080 0.000000 9.717022 8.859467 9.723707 10.199827 2.722552 4.004671 4.482456 2.183535 5.720103 7.965977 6.684112 1.104396 2.826921 6.300350 8.363638 7.641224 9.090887 3.590604 3.097332 6.619070 1.791104 1.798619 0.000000 11.118827 10.175428 11.424074 11.289821 3.392136 4.880300 5.619992 2.168298 6.973062 9.328674 7.986152 2.846276 1.104811 7.543586 9.733124 8.947561 10.468159 4.552654 2.548017 7.870969 2.668175 3.846881 3.206605 0.000000 10.040135 8.849835 10.277734 9.906096 2.642842 4.397238 4.599207 2.182605 5.930691 8.146767 6.803792 3.524215 1.103208 6.657210 8.661212 8.019422 9.200611 3.797101 2.525511 6.614342 3.850968 4.352850 3.827123 1.791083 0.000000 10.416490 8.920944 10.300495 10.292407 2.672195 4.803214 4.789031 2.180916 6.204902 8.396177 6.997952 2.820810 1.104144 7.055622 9.014010 8.439247 9.385519 4.059349 3.107323 6.692920 3.185022 3.828636 2.625841 1.790805 1.792169 0.000000 4.592338 6.112288 6.128026 6.125375 4.137091 2.196119 2.739337 4.955006 2.177935 3.933295 3.441076 5.354417 6.287016 1.091495 3.425859 2.179468 5.435928 2.739863 4.625615 4.351597 6.191661 4.653111 5.894351 7.034359 6.324760 6.779762 0.000000 6.143205 4.684648 5.927129 5.923357 2.279850 3.220553 1.022409 3.788941 2.098914 3.980677 2.573365 4.503511 4.467032 3.393070 4.762939 4.546266 4.971961 2.042833 4.237962 2.349234 5.569880 4.478000 4.456337 5.538195 4.399175 4.432518 3.750360 0.000000 2.630131 5.848923 5.078034 5.077029 6.519341 4.725312 4.668365 7.464781 3.446654 3.437061 3.913801 7.813481 8.755910 2.182284 2.158445 1.093381 4.693978 5.135925 7.141332 5.008373 8.662050 7.038827 8.265431 9.542832 8.712794 9.190845 2.529330 5.524099 0.000000 0.9736289 0.1509497 0.1371017 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= 192 192 192 192 193 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 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= 8515 NPrTT= 44367 LenC2= 7031 LenP2D= 22876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1028.84102577626 -1028.81816460903 0.022861167230 -1029.09294039884 -0.274775789802 -1029.11793460034 -0.024994201505 -1029.20219062532 -0.084256024974 -1029.20507787719 -0.002887251870 -1029.20546400589 -0.000386128702 -1029.20554886894 -0.000084863054 -1029.20555757291 -0.000008703968 -1029.20563864634 -0.000081073428 -1029.20563876574 -0.000000119400 -1029.20563883070 -0.000000064964 -1029.20563890253 -0.000000071832 -1029.20563891340 -0.000000010862 -1029.20563891399 -0.000000000591 -1029.20563891401 -0.000000000027 -1029.20563891399 0.000000000020 -1029.20563891 17 1.025788147448e+03 -5.097097761711e+03 1.704213652255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32558782e+00 -2.87120910e-01 -1.29968615e-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 9 9 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 0.054790515 0.022128602 0.001099532 -0.035163550 -0.063266340 0.000192611 0.034925847 0.020691955 -0.061630959 0.031493906 0.022980568 0.062641241 -0.002089515 -0.013767797 0.001198662 -0.006124614 0.064195211 -0.001193568 0.005758719 0.010325105 0.000100244 0.003528374 -0.004744913 0.005368569 -0.015131587 -0.009876606 -0.000386725 -0.001627264 -0.007211105 0.000107419 -0.002212995 -0.002431969 -0.000028637 -0.000788402 0.009458870 -0.009144726 -0.008830552 -0.003812245 0.004809258 -0.015189993 0.007985040 -0.000548952 -0.037753594 -0.008547627 -0.000898154 0.005485083 0.000850551 0.000152771 -0.027404330 0.021375297 -0.001115735 0.020611999 -0.059406926 0.002069966 -0.002811537 -0.002786233 -0.003956692 0.001681729 -0.002415492 0.000077093 -0.005872629 0.001119561 0.001052442 0.000598282 0.002010427 0.000826363 0.000517564 -0.006088897 -0.000038624 -0.005347071 0.002051002 -0.000074457 0.001247147 0.001247879 0.003738049 0.001601016 -0.000711891 -0.004568240 0.004529264 -0.005199071 0.000195365 -0.003280200 0.004134861 -0.000134737 0.002858390 -0.000287814 0.000090622 0.064195211 0.019217976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.23275662867 -1029.23277489488 -0.000018266208 -1029.23277440474 0.000000490145 -1029.23277512068 -0.000000715948 -1029.23277512537 -0.000000004685 -1029.23277513774 -0.000000012369 -1029.23277513823 -0.000000000494 -1029.23277513828 -0.000000000052 -1029.23277513829 -0.000000000003 -1029.23277514 9 1.024621512267e+03 -5.054856324502e+03 1.683884958976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86130 1.02803 0.91594 1.14196 1.37720 1.39553 0.35811 0.46643 0.49861 1.13102 0.86124 1.03024 0.91146 1.39472 1.10891 1.40759 0.48938 0.33162 0.50383 1.13104 0.86123 1.03199 0.91355 1.28667 1.40635 1.21269 0.42021 0.49874 0.39086 1.13104 0.86123 1.03200 0.91353 1.30855 1.40866 1.18849 0.43254 0.50019 0.37707 1.13239 0.85932 0.94719 0.90397 0.98368 1.15634 1.27866 0.19548 0.37598 0.48447 1.13251 0.85919 0.97274 0.85690 1.28656 1.03059 1.06873 0.42948 0.22859 0.40829 1.15907 0.83120 0.81911 0.74209 0.95727 0.99308 1.18912 0.11149 0.19709 0.47606 1.17453 0.81407 0.75236 0.53509 0.66028 0.92851 0.92741 0.00945 0.07758 0.07647 1.17436 0.81411 0.76424 0.29221 0.83323 0.93387 0.81274 -0.09606 -0.26619 0.19661 1.17422 0.81406 0.75035 0.40990 0.90031 0.89448 0.85665 -0.12887 -0.09670 0.25313 1.17430 0.81401 0.74333 0.60772 0.89986 0.94784 0.78682 0.16164 0.20490 0.24509 1.17423 0.81434 0.72726 0.68194 0.92544 0.93318 0.86042 0.21587 0.22642 0.11919 1.17423 0.81432 0.72643 0.69096 0.90552 0.88928 0.92423 0.18110 0.15876 0.21682 1.17436 0.81407 0.75366 0.56360 0.95366 0.91241 0.75496 0.08868 0.08607 0.22413 1.17447 0.81389 0.77673 0.32645 0.73392 0.91560 0.84945 0.04616 -0.05397 0.18178 1.17434 0.81410 0.75151 0.55140 0.90737 0.95106 0.77431 0.01738 0.14917 0.24793 1.17487 0.81374 0.81311 0.34932 0.82346 0.76361 0.69763 0.10448 0.10217 0.07519 1.17450 0.81430 0.80066 0.13857 0.83649 0.84926 0.78600 0.09695 0.08091 0.15326 0.51320 0.25054 0.51003 0.22192 0.50744 0.27621 0.50857 0.23854 0.50802 0.27178 0.50754 0.27958 0.50903 0.25734 0.50843 0.26830 0.50331 0.18228 0.48846 0.17217 0.50777 0.22710 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 F F 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 -0.174094 -0.170005 -0.153328 -0.153305 -0.317483 -0.273573 -0.475578 0.044238 0.540862 0.172463 -0.585528 -0.678295 -0.681662 -0.325589 0.235511 -0.338574 0.282407 0.269106 0.236258 0.268054 0.216344 0.252885 0.220196 0.212880 0.233630 0.223268 0.314406 0.339374 0.265129 0.00000 -2.43346509e+00 -3.31802867e-01 -1.42060553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1853 -0.8434 -0.3611 6.2529 -108.3502 -101.8594 -104.7227 8.3798 0.4970 0.2120 -3.3728 3.1180 0.2547 8.3798 0.4970 0.2120 -174.3758 17.6460 10.3430 18.2757 -5.6146 -6.2752 6.5799 0.9338 3.3455 0.7309 -7180.3906 -978.4086 -329.0741 12.7561 -195.4151 10.0939 18.8704 -220.1585 11.9202 -1509.6105 -1318.6235 -229.7321 1.7202 -69.5530 -11.1069 0 -1029.2327751 3.947E-9 3.793E-5 -2.5075632,2.3181693,0.1893939,6.2301802,0.3695434,0.1576525 C01 [X(C11H11F4N1O2)] -2.4334651 -0.3318029 -0.1420606 @ -0.000016108 -0.000001596 0.000000642 -0.000022070 -0.000029326 -0.000003414 -0.000018879 0.000012870 0.000023630 -0.000013307 0.000012110 -0.000021121 -0.000026576 -0.000035076 0.000015440 -0.000007131 0.000039947 -0.000001565 0.000090690 0.000017283 0.000006156 0.000044413 0.000028056 -0.000036770 -0.000055664 -0.000016328 -0.000008880 -0.000211602 0.000060712 -0.000005515 0.000079068 -0.000006101 0.000000425 -0.000007628 0.000007812 0.000002239 -0.000035264 -0.000017927 0.000024513 0.000004299 0.000040004 0.000007228 0.000120541 0.000029269 0.000004807 -0.000056519 -0.000074374 -0.000002370 0.000117715 -0.000030906 -0.000004417 -0.000021317 -0.000030464 0.000003839 -0.000008118 -0.000000318 0.000007902 0.000011579 -0.000007155 -0.000002660 0.000000132 0.000007653 0.000017766 -0.000004734 0.000000299 -0.000000145 -0.000003897 -0.000013824 -0.000008774 0.000004554 -0.000004132 -0.000012565 -0.000001712 0.000005275 -0.000000265 0.000012967 -0.000012512 -0.000009491 0.000018076 0.000001298 0.000001266 -0.000009819 0.000001254 -0.000001123 0.000016311 0.000016198 0.000003220 254.11681279999982 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242748 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11F4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.11681279999982 0 1 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26001.inp" -scrdir="/scratch/" chk=000242748-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 000242748 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 19 19 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 18.9984033 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 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 1 1 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 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| 0.000218 0.000043 0.020788 0.006043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454923e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.1171135203 202 476 202 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275939 0.000000 2.966298 2.265906 0.000000 2.968077 2.265893 2.265391 0.000000 7.829894 6.958615 8.051465 8.044916 0.000000 6.626612 7.131501 7.645796 7.643440 2.359836 0.000000 5.627545 4.957091 5.871793 5.869421 2.252673 2.371684 0.000000 9.069100 8.463443 9.482742 9.484932 1.509755 2.813842 3.657776 0.000000 4.212361 4.169924 4.724981 4.722693 3.633728 3.011579 1.416323 4.958638 0.000000 2.430466 2.421554 2.433636 2.433165 5.975126 5.408200 3.727205 7.373727 2.458357 0.000000 3.708675 2.752971 3.526707 3.524754 4.635824 4.407382 2.422791 6.077139 1.417683 1.410307 0.000000 9.495260 9.038162 9.831850 10.162918 2.477380 3.308490 4.323680 1.534588 5.524048 7.898063 6.652999 0.000000 10.182043 9.082570 10.377086 10.238824 2.412715 4.214736 4.621525 1.529627 6.001531 8.308862 6.947804 2.572489 0.000000 3.705997 5.053731 5.065744 5.063610 4.386349 2.920698 2.493248 5.459107 1.422274 2.841845 2.454727 5.915842 6.686881 0.000000 1.402559 3.740789 3.053566 3.053499 6.430905 5.329278 4.225027 7.689580 2.809828 1.412221 2.426081 8.147797 8.787313 2.431318 0.000000 2.415945 4.876347 4.370704 4.369517 5.776920 4.274971 3.764175 6.867065 2.447802 2.456299 2.820657 7.281940 8.086550 1.408595 1.401623 0.000000 2.873346 1.417753 1.416556 1.416565 7.141663 6.838345 4.951796 8.600492 3.836413 1.502638 2.530415 9.136075 9.408722 4.344467 2.535995 3.831742 0.000000 6.599208 6.347074 7.156022 7.153208 1.398475 1.257093 1.391986 2.471148 2.517679 4.966988 3.753743 3.173830 3.675011 3.035385 5.218528 4.440510 6.278367 0.000000 8.960000 8.798236 9.711993 9.570950 2.112507 2.463781 3.886934 1.105907 5.030086 7.475566 6.270212 2.178059 2.190674 5.284914 7.620188 6.664206 8.789537 2.561095 0.000000 4.587925 2.348681 3.748471 3.745886 4.613776 4.926021 2.645617 6.116367 2.187031 2.161704 1.094727 6.732131 6.789011 3.451464 3.414943 3.915326 2.721970 4.036255 6.464311 0.000000 10.476523 10.135790 10.915120 11.223077 3.441586 4.101339 5.372198 2.173896 6.556140 8.955456 7.724982 1.105354 2.840520 6.850767 9.144408 8.207631 10.217968 4.148642 2.545494 7.821787 0.000000 8.838424 8.791266 9.344306 9.787291 2.751483 2.790391 4.092856 2.185698 5.097460 7.437510 6.300747 1.102936 3.522544 5.286681 7.540053 6.593943 8.739658 2.941555 2.494391 6.532971 1.787079 0.000000 9.717023 8.859467 9.723708 10.199827 2.722552 4.004672 4.482456 2.183535 5.720103 7.965977 6.684113 1.104395 2.826921 6.300351 8.363638 7.641224 9.090887 3.590604 3.097332 6.619070 1.791103 1.798619 0.000000 11.118827 10.175428 11.424074 11.289821 3.392136 4.880300 5.619992 2.168299 6.973062 9.328674 7.986151 2.846275 1.104811 7.543587 9.733124 8.947561 10.468160 4.552654 2.548017 7.870970 2.668175 3.846881 3.206605 0.000000 10.040136 8.849835 10.277734 9.906097 2.642842 4.397238 4.599207 2.182606 5.930691 8.146768 6.803792 3.524215 1.103208 6.657211 8.661212 8.019422 9.200612 3.797101 2.525512 6.614343 3.850968 4.352849 3.827123 1.791083 0.000000 10.416490 8.920944 10.300495 10.292407 2.672195 4.803215 4.789031 2.180916 6.204903 8.396178 6.997951 2.820810 1.104143 7.055623 9.014010 8.439247 9.385519 4.059349 3.107323 6.692920 3.185022 3.828635 2.625841 1.790805 1.792169 0.000000 4.592338 6.112287 6.128026 6.125375 4.137091 2.196118 2.739337 4.955006 2.177934 3.933295 3.441076 5.354418 6.287016 1.091495 3.425860 2.179468 5.435929 2.739864 4.625615 4.351598 6.191661 4.653112 5.894352 7.034359 6.324761 6.779762 0.000000 6.143205 4.684647 5.927128 5.923357 2.279850 3.220553 1.022409 3.788940 2.098914 3.980677 2.573365 4.503512 4.467032 3.393070 4.762939 4.546265 4.971962 2.042833 4.237962 2.349234 5.569879 4.478000 4.456337 5.538195 4.399175 4.432518 3.750361 0.000000 2.630131 5.848923 5.078034 5.077029 6.519341 4.725312 4.668365 7.464781 3.446654 3.437061 3.913801 7.813482 8.755910 2.182284 2.158446 1.093381 4.693978 5.135926 7.141333 5.008374 8.662050 7.038828 8.265431 9.542833 8.712795 9.190845 2.529330 5.524100 0.000000 C11H11F4NO2 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,14,16,11,8,9,10,15,18,17,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3CC3HHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s9;s1s10;s14s15;s2s3s4s10;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9736289 0.1509497 0.1371017 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= 8515 NPrTT= 44367 LenC2= 7031 LenP2D= 22876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1028.85750556172 -1028.75938816094 0.098117400778 -1029.09545835563 -0.336070194685 -1029.13095482252 -0.035496466896 -1029.22770692200 -0.096752099482 -1029.23198817749 -0.004281255486 -1029.23255037111 -0.000562193622 -1029.23269387845 -0.000143507337 -1029.23270810916 -0.000014230715 -1029.23277932720 -0.000071218031 -1029.23277929482 0.000000032375 -1029.23277954082 -0.000000245997 -1029.23277958985 -0.000000049034 -1029.23277960869 -0.000000018842 -1029.23277960982 -0.000000001130 -1029.23277960986 -0.000000000041 -1029.23277960986 0.000000000003 -1029.23277961 17 1.024621489619e+03 -5.054856302516e+03 1.683884919767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388171. 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= 20503 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= 1.01D-14 1.11D-09 XBig12= 3.60D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.25D+02 2.67D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 4.32D-01 7.23D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 3.23D-04 2.31D-03. 67 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 5.92D-08 2.31D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 9.39D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 2.49D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.752 -8.343 133.099 -0.507 -0.998 79.126 337.837 -11.441 279.010 -3.370 -8.129 121.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.100S 2018-01-16T17:54:24.000+01:00 -24.31227 -24.30447 -24.30444 -24.29392 -18.81481 -18.76964 -14.06866 -10.16234 -10.06927 -10.01712 -9.99005 -9.97668 -9.96689 -9.95109 -9.94234 -9.93794 -9.90339 -9.90036 -1.19289 -1.12527 -1.11738 -1.11219 -1.02678 -0.94591 -0.89666 -0.82118 -0.74745 -0.73668 -0.70989 -0.65483 -0.63940 -0.61877 -0.60122 -0.56834 -0.54553 -0.53403 -0.51918 -0.51847 -0.50373 -0.49408 -0.46999 -0.45381 -0.43677 -0.42653 -0.41977 -0.41685 -0.41085 -0.39406 -0.39292 -0.39004 -0.38722 -0.37084 -0.36550 -0.36323 -0.36294 -0.35899 -0.35701 -0.35398 -0.34594 -0.33697 -0.32851 -0.32711 -0.30742 -0.29471 -0.26974 -0.26588 -0.24861 -0.22001 -0.08828 -0.06983 -0.02030 0.01258 0.02838 0.03645 0.04464 0.04534 0.05356 0.07454 0.09901 0.10120 0.10732 0.10838 0.12378 0.13303 0.13599 0.14280 0.15226 0.16369 0.17060 0.17247 0.17705 0.18102 0.20008 0.20436 0.22266 0.22910 0.23290 0.24655 0.25058 0.25561 0.26277 0.26451 0.27230 0.27748 0.28823 0.30039 0.30414 0.31532 0.31774 0.32103 0.33174 0.34731 0.35150 0.35418 0.36193 0.36219 0.37546 0.38208 0.38619 0.39141 0.41546 0.42610 0.43783 0.44990 0.46369 0.47414 0.47590 0.48668 0.52468 0.55680 0.56641 0.58595 0.59213 0.59892 0.63851 0.64813 0.70104 0.72202 0.75031 0.75197 0.75536 0.77721 0.78602 0.81537 0.81911 0.83370 0.85027 0.86165 0.87826 0.89900 0.92426 0.93668 0.94046 0.94984 0.95533 0.96168 0.97583 0.98712 1.02290 1.02923 1.03581 1.05355 1.06890 1.07355 1.08709 1.10031 1.10187 1.10477 1.11558 1.17770 1.18797 1.23065 1.23930 1.25620 1.29952 1.33600 1.40650 1.44146 1.67440 1.72623 1.78012 1.84740 1.93854 2.19714 22.19617 22.36760 22.39249 22.47039 22.50471 22.54416 22.60650 22.61110 22.61822 22.66521 22.74228 31.47326 41.50724 41.52389 52.90021 52.92901 52.97573 53.06151 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 F F 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 -0.174099 -0.170004 -0.153327 -0.153331 -0.317465 -0.273555 -0.475561 0.044292 0.540800 0.172439 -0.585518 -0.678322 -0.681719 -0.325517 0.235518 -0.338552 0.282430 0.269053 0.236255 0.268045 0.216345 0.252891 0.220198 0.212895 0.233643 0.223283 0.314385 0.339372 0.265124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F O O N C C C C C C C C C C C -0.174099 -0.170004 -0.153327 -0.153331 -0.317465 -0.273555 -0.136189 0.280547 0.540800 0.172439 -0.317473 0.011113 -0.011897 -0.011133 0.235518 -0.073427 0.282430 0.269053 0.00000 2.43771614e+00 -3.30809856e-01 1.37353408e-02 2.13752044e+02 -8.34291713e+00 1.33098880e+02 -5.07169315e-01 -9.98445615e-01 7.91263741e+01 -2.8812 -0.0006 0.0007 0.0008 2.0769 7.9491 29.6913 37.0959 45.0758 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 29.6841 36.7588 45.0368 69.6652 75.1631 93.7900 118.6887 142.2434 174.4653 193.9510 200.9719 209.9575 242.7449 269.7599 302.2014 304.5370 357.1934 368.1017 371.7550 393.7601 429.0775 435.1621 449.9368 499.9292 519.2161 559.2891 616.5087 616.7141 647.2663 683.2143 705.5304 723.5258 726.9710 747.8745 819.5897 843.9650 878.5080 892.5461 900.1510 928.0262 940.9921 980.5313 995.9602 1000.1305 1004.3858 1038.3437 1101.0094 1129.3447 1156.3701 1163.7500 1188.1448 1207.7873 1230.2600 1266.2234 1322.2619 1324.2935 1338.0778 1380.4203 1382.8260 1398.2154 1415.0970 1457.2304 1465.2209 1473.1595 1487.4333 1498.6419 1519.9883 1603.0561 1632.7528 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