Gaussian 09 GINC-KIMIK2154 CBGUSER 000117010 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.10830959999993 0 1 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7699.inp" -scrdir="/scratch/" chk=000117010.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117010 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 6 27 6 13 14 7 16 8 9 11 17 12 18 11 12 15 19 20 21 22 23 24 25 26 1.366 1.3658 1.365 1.4304 0.972 1.4775 1.4636 1.4634 1.5218 1.0994 1.3798 1.3799 1.395 1.0858 1.3949 1.0859 1.3948 1.3949 1.4914 1.0865 1.0869 1.0959 1.0963 1.0946 1.0959 1.095 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 13 4 4 4 5 5 7 6 6 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 5 5 5 21 21 22 5 5 5 24 24 25 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 13 14 14 5 7 16 7 16 16 8 9 9 11 17 17 12 18 18 12 15 15 10 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 10 3 10 10 107.6901 113.2425 111.6101 110.1815 113.8274 110.5164 104.592 112.3232 107.45 107.5972 118.9084 118.9049 122.1867 118.9131 121.7808 119.3061 118.9023 121.6482 119.449 120.0023 119.997 120.0007 119.9927 118.9242 121.0831 120.0028 119.4642 120.533 111.8661 110.5503 111.8665 108.0825 108.517 105.6979 112.0157 111.2705 110.6831 108.8243 108.1274 105.6692 105.1032 105.5452 113.6333 105.5557 113.5992 112.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 4 4 5 5 16 16 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 12 12 15 15 11 11 15 15 11 11 11 12 12 12 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 5 7 16 4 7 16 4 7 16 21 22 23 21 22 23 24 25 26 24 25 26 8 9 8 9 8 9 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 1 2 3 1 2 3 -73.4412 159.0702 43.5407 173.4476 -60.0039 58.1377 48.4191 174.9676 -66.8908 -59.8326 179.6618 62.1584 65.963 -54.5425 -172.0459 58.9061 -63.16 179.6616 -67.8083 170.1256 52.9472 -113.332 66.6686 118.3562 -61.6432 0.3017 -179.6977 -179.9914 -0.0255 0.008 179.9739 -179.9948 -0.2366 0.0057 179.764 -0.0076 179.9848 -179.9743 0.0181 -0.02 179.9375 -179.7836 0.1738 -0.0065 -179.9988 -179.9728 0.0349 0.0205 -179.9365 179.9867 0.0298 -0.0039 120.0979 -119.9586 -179.9701 -59.8684 60.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5886 LenP2D= 19885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00086 0.00189 0.00786 0.00868 0.00938 0.01609 0.01683 0.02146 0.02157 0.02170 0.02204 0.02252 0.02268 0.02318 0.02431 0.06152 0.07079 0.07104 0.07388 0.07582 0.07629 0.08677 0.10399 0.10954 0.14937 0.15920 0.15948 0.16000 0.16003 0.16024 0.16028 0.16039 0.16167 0.16186 0.16599 0.17785 0.18760 0.19980 0.21992 0.22086 0.23734 0.24006 0.24527 0.24930 0.25037 0.25564 0.27877 0.30581 0.33824 0.34097 0.34101 0.34151 0.34182 0.34324 0.34502 0.35180 0.35285 0.35311 0.35378 0.36527 0.36548 0.37140 0.37980 0.40448 0.42501 0.43960 0.45162 0.47212 0.48223 0.49785 0.50292 0.51273 0.53312 0.60336 RFO step: Lambda=-1.62605672D-07. 1 2 3 0.00123651 0.00000251 0.00000000 0.00000226 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66998 2.68870 2.69440 2.78182 1.87193 2.80254 2.79693 2.79218 2.87732 2.12921 2.66835 2.67841 2.66702 2.07147 2.65764 2.06680 2.66841 2.67993 2.83535 2.06682 2.06906 2.11569 2.08545 2.08363 2.11942 2.08136 2.08492 1.91049 1.95254 1.96919 1.95977 1.92187 1.85428 1.89647 1.94599 1.93270 1.91035 2.11177 2.08292 2.08753 2.10431 2.09206 2.08681 2.09940 2.06862 2.11513 2.10262 2.10827 2.07225 2.08410 2.10446 2.09462 2.08839 2.10049 2.09430 1.97490 1.90786 1.92313 1.88418 1.88714 1.88414 1.97900 1.91575 1.90126 1.90347 1.87844 1.88331 1.85631 1.85225 1.97819 1.83314 1.96753 1.96533 -1.58394 2.58957 0.53565 3.10904 -1.12041 1.01119 0.87922 2.93296 -1.21863 -1.12509 3.05776 0.98989 1.10974 -0.99059 -3.05846 1.04987 -1.08364 3.14099 -1.17614 2.97354 0.91498 -1.85480 1.23963 2.33431 -0.85444 0.18987 -2.99888 3.09965 -0.03938 0.00534 -3.13369 -3.09763 0.05219 -0.00254 -3.13590 -0.00452 3.13859 3.13452 -0.00555 -0.00103 3.13745 3.13211 -0.01260 0.00090 3.14098 3.13118 -0.01192 0.00186 -3.13663 -3.12865 0.01604 0.06677 2.17669 -2.03616 -3.08594 -0.97602 1.09432 0.00021 0.00000 0.00004 -0.00009 0.00001 0.00008 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00006 0.00005 -0.00013 -0.00018 0.00006 0.00019 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00014 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00005 0.00000 0.00007 -0.00022 0.00002 -0.00006 0.00037 -0.00017 0.00007 -0.00004 -0.00023 0.00000 -0.00008 0.00011 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00007 0.00015 -0.00005 0.00003 -0.00005 -0.00017 -0.00018 0.00010 0.00002 0.00002 0.00001 0.00003 0.00525 0.00519 0.00524 -0.00105 -0.00105 -0.00124 -0.00079 -0.00079 -0.00098 0.00011 0.00006 0.00009 -0.00010 -0.00015 -0.00013 -0.00072 -0.00092 -0.00077 -0.00037 -0.00057 -0.00043 0.00098 0.00101 0.00066 0.00069 0.00097 0.00101 -0.00007 0.00004 -0.00010 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00021 -0.00006 0.00011 -0.00017 -0.00005 0.00018 -0.00006 0.00016 -0.00024 0.00004 0.00033 0.00061 0.00015 -0.00007 -0.00040 -0.00063 -0.00460 -0.00481 -0.00476 -0.00404 -0.00425 -0.00420 -0.00010 -0.00011 0.00016 0.00007 0.00002 -0.00010 -0.00003 -0.00003 -0.00005 0.00003 0.00006 -0.00004 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00014 0.00017 0.00002 0.00005 -0.00001 -0.00014 -0.00010 0.00009 0.00016 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00004 -0.00015 0.00010 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00005 0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00028 -0.00010 -0.00004 0.00001 -0.00006 -0.00008 0.00020 0.00018 0.00032 0.00043 0.00030 0.00046 0.00020 0.00007 0.00023 -0.00048 -0.00053 -0.00052 -0.00026 -0.00031 -0.00030 -0.00040 -0.00038 -0.00043 -0.00070 -0.00068 -0.00073 0.00039 0.00034 0.00044 0.00039 0.00019 0.00014 0.00010 0.00007 0.00015 0.00012 -0.00004 -0.00008 -0.00008 -0.00013 -0.00023 0.00013 -0.00019 0.00017 0.00009 -0.00021 0.00014 -0.00016 0.00024 -0.00012 -0.00051 -0.00087 -0.00017 0.00013 0.00056 0.00086 0.00638 0.00668 0.00660 0.00565 0.00595 0.00587 -0.00016 -0.00006 0.00003 -0.00011 0.00007 0.00009 0.00000 0.00001 0.00000 0.00006 0.00008 -0.00006 -0.00001 0.00000 0.00007 0.00001 0.00002 -0.00006 0.00013 0.00001 0.00001 0.00002 0.00001 0.00002 0.00005 0.00005 0.00000 -0.00007 -0.00005 0.00004 -0.00001 0.00036 -0.00031 -0.00003 0.00005 -0.00007 -0.00001 -0.00011 0.00015 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00007 0.00002 -0.00008 0.00006 -0.00002 -0.00003 0.00005 -0.00001 -0.00006 0.00007 0.00004 0.00003 -0.00006 0.00004 -0.00004 -0.00001 0.00005 0.00015 -0.00003 0.00002 -0.00007 -0.00014 0.00010 0.00000 -0.00001 0.00003 -0.00005 -0.00006 0.00545 0.00537 0.00556 -0.00062 -0.00075 -0.00077 -0.00060 -0.00072 -0.00075 -0.00036 -0.00046 -0.00043 -0.00036 -0.00046 -0.00043 -0.00112 -0.00130 -0.00120 -0.00108 -0.00125 -0.00115 0.00137 0.00136 0.00110 0.00108 0.00116 0.00115 0.00004 0.00010 0.00005 0.00012 -0.00005 -0.00008 -0.00006 -0.00009 -0.00002 0.00007 -0.00008 0.00000 0.00005 -0.00003 0.00008 0.00000 0.00000 -0.00009 -0.00018 -0.00026 -0.00002 0.00006 0.00016 0.00024 0.00179 0.00188 0.00184 0.00161 0.00170 0.00167 2.66982 2.68864 2.69444 2.78171 1.87200 2.80263 2.79693 2.79218 2.87732 2.12927 2.66843 2.67836 2.66701 2.07147 2.65771 2.06681 2.66844 2.67987 2.83549 2.06683 2.06906 2.11571 2.08546 2.08365 2.11947 2.08141 2.08492 1.91043 1.95249 1.96923 1.95976 1.92223 1.85397 1.89644 1.94604 1.93263 1.91035 2.11166 2.08308 2.08750 2.10433 2.09204 2.08681 2.09943 2.06866 2.11506 2.10264 2.10819 2.07230 2.08408 2.10443 2.09467 2.08838 2.10043 2.09438 1.97494 1.90790 1.92307 1.88422 1.88710 1.88413 1.97906 1.91589 1.90123 1.90350 1.87837 1.88317 1.85642 1.85225 1.97818 1.83318 1.96747 1.96528 -1.57850 2.59494 0.54121 3.10841 -1.12116 1.01041 0.87862 2.93223 -1.21937 -1.12546 3.05730 0.98946 1.10938 -0.99105 -3.05889 1.04875 -1.08494 3.13979 -1.17721 2.97228 0.91383 -1.85343 1.24099 2.33541 -0.85336 0.19103 -2.99774 3.09969 -0.03928 0.00539 -3.13358 -3.09768 0.05212 -0.00260 -3.13599 -0.00454 3.13866 3.13444 -0.00555 -0.00098 3.13741 3.13219 -0.01260 0.00090 3.14090 3.13101 -0.01218 0.00184 -3.13657 -3.12850 0.01628 0.06856 2.17857 -2.03431 -3.08433 -0.97432 1.09599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000028 0.005082 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.611593e-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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 6 27 6 13 14 7 16 8 9 11 17 12 18 11 12 15 19 20 21 22 23 24 25 26 1.4129 1.4228 1.4258 1.4721 0.9906 1.483 1.4801 1.4776 1.5226 1.1267 1.412 1.4174 1.4113 1.0962 1.4064 1.0937 1.4121 1.4182 1.5004 1.0937 1.0949 1.1196 1.1036 1.1026 1.1215 1.1014 1.1033 -DE/DX = 0.0002|-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 = -0.0001|-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 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 6 6 6 13 4 4 4 5 5 7 6 6 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 5 5 5 21 21 22 5 5 5 24 24 25 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 13 14 14 5 7 16 7 16 16 8 9 9 11 17 17 12 18 18 12 15 15 10 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 10 3 10 10 109.4631 111.872 112.826 112.2868 110.1151 106.2423 108.6598 111.4969 110.7358 109.4552 120.9956 119.3428 119.6069 120.5682 119.8664 119.5652 120.287 118.5232 121.1881 120.4711 120.7949 118.7309 119.4102 120.5768 120.0129 119.656 120.349 119.9948 113.1533 109.3124 110.1873 107.9555 108.1254 107.9535 113.3885 109.7643 108.9339 109.0609 107.6268 107.9058 106.3588 106.1263 113.3422 105.0314 112.731 112.6053 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 4 4 5 5 16 16 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 12 12 15 15 11 11 15 15 11 11 11 12 12 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 5 7 16 4 7 16 4 7 16 21 22 23 21 22 23 24 25 26 24 25 26 8 9 8 9 8 9 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 1 2 3 1 2 -90.7532 148.3712 30.6904 178.1346 -64.195 57.9368 50.3756 168.046 -69.8221 -64.4632 175.1965 56.7167 63.5835 -56.7568 -175.2366 60.1533 -62.088 179.9657 -67.3876 170.3711 52.4247 -106.2723 71.0256 133.746 -48.9561 10.8787 -171.8234 177.5969 -2.2566 0.306 -179.5474 -177.4812 2.9904 -0.1453 -179.6736 -0.2589 179.828 179.595 -0.3181 -0.0591 179.7624 179.4565 -0.722 0.0516 179.9652 179.4035 -0.683 0.1064 -179.7157 -179.2587 0.9192 3.8257 124.7151 -116.6632 -176.8113 -55.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.10830959999993 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168832 0.000000 2.174555 2.174571 0.000000 7.156752 6.822553 7.185302 0.000000 7.239599 7.249961 6.860037 2.436485 0.000000 6.442782 6.441773 6.422643 1.430401 1.477460 0.000000 4.958816 4.957843 4.939447 2.426444 2.491319 1.521772 0.000000 4.131481 4.647688 4.631387 3.431085 3.529536 2.499982 1.379846 0.000000 4.808004 4.309113 4.290881 3.034555 3.053026 2.499959 1.379872 2.415880 0.000000 2.392384 2.391781 2.377764 4.966574 5.031430 4.281101 2.759329 2.415902 2.416055 0.000000 2.736642 3.467705 3.454217 4.606984 4.698482 3.781885 2.389793 1.394955 2.789822 1.394791 0.000000 3.679222 2.998549 2.982225 4.319590 4.351880 3.781761 2.389656 2.789591 1.394924 1.394856 2.415933 0.000000 7.038938 7.405601 6.628084 3.734897 1.463648 2.455990 2.971600 3.601975 3.602473 5.071168 4.633418 4.633872 0.000000 8.650080 8.628523 8.318448 2.816091 1.463381 2.432470 3.792024 4.776100 4.382245 6.444890 6.041369 5.735043 2.400339 0.000000 1.366018 1.365849 1.365008 6.415180 6.479471 5.772454 4.250681 3.781718 3.781847 1.491352 2.499902 2.500004 6.417574 7.909162 0.000000 6.655551 6.945028 6.924718 2.011749 2.089446 1.099412 2.129814 2.526258 3.383087 4.730991 3.919411 4.519331 2.665796 2.708334 6.194113 0.000000 4.749438 5.535994 5.520324 3.658459 3.772059 2.718296 2.158920 1.085757 3.404376 3.395106 2.146501 3.875291 3.733811 4.818287 4.645097 2.276743 0.000000 5.775680 5.024583 5.008152 2.964337 2.937713 2.715998 2.157699 3.403630 1.085902 3.396344 3.875682 2.148126 3.735702 4.095308 4.646773 3.768183 4.308250 0.000000 2.389897 3.717992 3.708540 5.477654 5.580615 4.641817 3.369847 2.142974 3.876151 2.165780 1.086469 3.407681 5.373669 6.876284 2.725354 4.578393 2.451882 4.962040 0.000000 4.055438 2.888504 2.875870 5.048527 5.060857 4.647700 3.373811 3.876434 2.149093 2.160398 3.404443 1.086877 5.380359 6.398383 2.716068 5.482926 4.962153 2.463420 4.313210 0.000000 7.242995 7.859551 7.119730 4.039035 2.130291 2.741531 3.360077 3.651212 4.288995 5.472231 4.766523 5.271110 1.095926 2.726090 6.809547 2.486347 3.460419 4.583880 5.335941 6.130671 0.000000 7.868196 8.192573 7.241458 4.543901 2.114371 3.405283 3.964602 4.657966 4.380744 5.916428 5.603935 5.375816 1.096270 2.615851 7.195173 3.668838 4.814986 4.327663 6.344771 5.988225 1.774451 0.000000 6.125132 6.557150 5.611369 4.115750 2.129301 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30135 -24.29811 -24.29764 -18.77478 -14.00202 -10.14609 -9.98804 -9.93948 -9.92588 -9.92553 -9.92540 -9.92070 -9.92062 -9.91695 -9.91593 -1.21947 -1.12533 -1.12260 -0.96801 -0.85272 -0.81672 -0.74177 -0.70377 -0.66932 -0.65012 -0.62179 -0.58194 -0.57506 -0.54120 -0.52549 -0.52398 -0.52127 -0.48794 -0.45710 -0.45647 -0.42160 -0.41728 -0.40709 -0.39977 -0.39641 -0.39611 -0.39147 -0.36809 -0.36542 -0.35734 -0.35502 -0.35146 -0.34449 -0.34068 -0.33107 -0.32706 -0.32266 -0.29145 -0.25499 -0.24938 -0.24445 -0.17675 -0.06795 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AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270021 0.000000 2.268987 2.260435 0.000000 7.128036 6.763685 7.215247 0.000000 7.407656 7.245607 6.949552 2.422397 0.000000 6.554834 6.514328 6.519308 1.472075 1.483040 0.000000 5.066503 5.045051 5.032218 2.395661 2.484496 1.522613 0.000000 4.196774 4.733640 4.687891 3.391882 3.671654 2.554709 1.412032 0.000000 4.875998 4.315188 4.344998 3.049521 2.968612 2.538170 1.417355 2.445454 0.000000 2.434621 2.434203 2.434909 4.929559 5.093757 4.344702 2.822882 2.437829 2.441861 0.000000 2.785687 3.563223 3.509620 4.564408 4.838414 3.852304 2.452069 1.411326 2.830079 1.412064 0.000000 3.737499 2.983781 3.038309 4.308089 4.321506 3.835327 2.448945 2.824269 1.406361 1.418157 2.456842 0.000000 7.334625 7.480901 6.737935 3.748005 1.480071 2.454679 2.986626 3.843959 3.490613 5.198055 4.884127 4.606367 0.000000 8.827534 8.600430 8.409755 2.816135 1.477558 2.466319 3.804030 4.945305 4.304124 6.509320 6.201064 5.695140 2.456117 0.000000 1.412890 1.422799 1.425817 6.377276 6.546285 5.844790 4.323050 3.820643 3.805123 1.500405 2.532689 2.511582 6.558739 7.974295 0.000000 6.830642 7.117892 7.049228 2.120819 2.156892 1.126729 2.175012 2.637993 3.460414 4.849762 4.046298 4.621971 2.716888 2.828929 6.328171 0.000000 4.829632 5.650992 5.588958 3.611811 3.971530 2.765189 2.176467 1.096175 3.439572 3.430300 2.172583 3.920431 4.074463 5.065992 4.702461 2.380454 0.000000 5.863847 5.039992 5.085729 3.002238 2.703450 2.711252 2.164610 3.427095 1.093704 3.442789 3.923516 2.183367 3.433863 3.860654 4.692846 3.791918 4.330125 0.000000 2.414514 3.827974 3.745376 5.442348 5.777293 4.734076 3.444993 2.181391 3.923776 2.176034 1.093712 3.446634 5.717416 7.105995 2.748657 4.733877 2.508590 5.017226 0.000000 4.098830 2.813336 2.925766 5.060628 5.003423 4.712200 3.443235 3.919145 2.175475 2.182307 3.446645 1.094898 5.298076 6.315699 2.711826 5.591829 5.015298 2.525994 4.347788 0.000000 7.699417 8.119603 7.336993 4.137638 2.178794 2.801232 3.482294 4.035793 4.296714 5.738134 5.167272 5.371192 1.119576 2.798236 7.099665 2.589263 3.967522 4.397827 5.849857 6.170488 0.000000 8.125049 8.151511 7.273964 4.538062 2.118692 3.403476 3.942242 4.877914 4.176835 5.975596 5.823490 5.244443 1.103574 2.679301 7.261970 3.745125 5.166084 3.897710 6.678292 5.771652 1.798084 0.000000 6.382752 6.609403 5.700802 4.061383 2.129013 2.687886 2.604993 3.293664 2.957693 4.328862 4.105068 3.836782 1.102611 3.408955 5.609912 3.030963 3.697710 3.127195 4.929015 4.534810 1.799243 1.784315 0.000000 9.239858 9.233463 9.024432 3.184336 2.180987 2.787111 4.246654 5.163729 5.025417 7.035684 6.513878 6.399104 2.832269 1.121548 8.524382 2.690759 5.042385 4.758265 7.309084 7.130796 2.716365 3.168193 3.844819 0.000000 9.084331 8.639905 8.715645 2.480399 2.120586 2.738341 4.060095 5.276444 4.426083 6.726767 6.502490 5.824494 3.400498 1.101407 8.181175 3.256159 5.456366 3.863011 7.442572 6.374814 3.831039 3.640034 4.226176 1.810466 0.000000 9.477544 9.194939 8.831241 3.836480 2.111479 3.409223 4.586049 5.765062 4.886435 7.137321 6.945731 6.227542 2.639411 1.103292 8.553450 3.804517 5.949597 4.304834 7.873963 6.731201 3.060355 2.384785 3.639924 1.795697 1.782573 0.000000 7.913790 7.661161 8.128193 0.990583 2.862148 2.029780 3.209109 4.029214 4.014502 5.802482 5.288025 5.270238 4.155136 2.812044 7.254427 2.230268 4.003765 3.957490 6.073092 6.047207 4.340394 4.921854 4.643174 2.878407 2.396133 3.886813 0.000000 1.4981986 0.2471592 0.2432148 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5866 LenP2D= 19733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.30D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -816.515649440179 -816.616253377353 -0.100603937174 -816.775062369813 -0.158808992460 -816.785151263496 -0.010088893684 -816.792096496096 -0.006945232600 -816.793031680325 -0.000935184229 -816.793055544954 -0.000023864629 -816.793058071681 -0.000002526727 -816.793168094090 -0.000110022409 -816.793168335281 -0.000000241191 -816.793168293866 0.000000041415 -816.793168387862 -0.000000093996 -816.793168391009 -0.000000003147 -816.793168391124 -0.000000000115 -816.793168391132 -0.000000000008 -816.793168391137 -0.000000000005 -816.793168391 16 8.140968927525e+02 -3.977413122348e+03 1.317378653604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13035976e+00 4.54543040e-01 -7.08571329e-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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013856974 0.009047228 -0.040028319 -0.015179331 -0.039974075 0.018609325 -0.007854629 0.035359827 0.031424664 -0.011566918 -0.012096318 0.020980350 0.000316105 -0.004180052 0.018255762 -0.006044646 0.015924873 -0.012581225 0.045186830 -0.006446981 -0.001721853 -0.011550307 0.003235947 -0.012016748 -0.011473825 -0.002725847 0.020416111 -0.006334868 0.000534401 -0.005657766 -0.004880819 0.002937376 -0.014329582 -0.002534148 -0.002493085 0.015194585 -0.007378224 0.002432612 0.006706830 0.001977062 -0.004329720 0.010568613 0.025119873 -0.002357076 -0.006558333 0.001280151 0.007908203 -0.019446456 0.004538030 0.000000885 -0.004544259 0.005665465 -0.000350134 0.001739581 -0.005316866 0.001049846 -0.002556829 -0.003706854 -0.000527249 0.004735707 0.002586146 0.004721060 -0.014521778 0.004799589 0.000997304 0.003021561 -0.006365782 -0.001786581 -0.000797269 0.008148195 0.000802843 -0.014893344 -0.000252755 -0.005583522 0.002081038 0.000214583 0.004820610 0.001389788 0.014464916 -0.006922376 -0.005470152 0.045186830 0.013061432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.810850472793 -816.810894815400 -0.000044342607 -816.810894788519 0.000000026882 -816.810895101395 -0.000000312876 -816.810895129678 -0.000000028283 -816.810895134129 -0.000000004451 -816.810895134336 -0.000000000206 -816.810895134398 -0.000000000062 -816.810895134395 0.000000000002 -816.810895134 9 8.130375596275e+02 -3.946148420853e+03 1.302579859115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.303622 -24.296028 -24.294987 -18.777035 -14.005593 -10.148221 -9.996650 -9.946740 -9.933107 -9.932654 -9.930738 -9.927479 -9.922362 -9.921612 -9.920511 -1.182481 -1.109187 -1.100904 -0.951886 -0.845435 -0.806628 -0.736159 -0.698587 -0.666991 -0.646283 -0.617985 -0.577262 -0.566833 -0.533782 -0.511710 -0.509343 -0.508819 -0.482150 -0.453521 -0.450861 -0.416707 -0.413560 -0.401141 -0.394685 -0.393085 -0.385355 -0.382456 -0.361864 -0.360996 -0.354463 -0.351975 -0.347083 -0.340230 -0.337992 -0.331087 -0.325699 -0.321522 -0.295877 -0.255933 -0.247561 -0.239965 -0.180161 -0.078200 -0.057165 0.021292 0.035301 0.044088 0.047001 0.077572 0.081999 0.094585 0.100638 0.108832 0.109229 0.126577 0.142456 0.142817 0.146078 0.147006 0.159461 0.174994 0.177981 0.181168 0.185575 0.197446 0.199050 0.209159 0.236193 0.242565 0.249359 0.257136 0.267889 0.285308 0.300763 0.303488 0.309523 0.314283 0.326502 0.333612 0.344422 0.351031 0.360806 0.364035 0.372657 0.381602 0.384135 0.403863 0.405379 0.426153 0.427414 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13102 0.86124 1.03050 0.90957 1.32765 1.40591 1.17868 0.44659 0.50261 0.37281 1.13104 0.86124 1.03056 0.91441 1.37036 1.21905 1.31720 0.47234 0.39770 0.45308 1.13104 0.86124 1.03056 0.91442 1.39467 1.19494 1.31619 0.48691 0.38544 0.45371 1.13239 0.85940 0.94900 0.91768 1.15583 1.02616 1.24618 0.38595 0.31050 0.44832 1.15943 0.83087 0.83466 0.73901 0.94016 0.90380 1.16148 0.12010 0.05268 0.35609 1.17450 0.81395 0.74148 0.65237 0.89164 0.72301 0.89842 0.11619 0.02230 0.21353 1.17441 0.81390 0.76222 0.38367 0.90171 0.75670 0.92396 -0.18375 0.21565 -0.28014 1.17438 0.81402 0.75096 0.56751 0.91956 0.76014 0.93713 0.10121 0.24275 0.18008 1.17438 0.81397 0.75483 0.55558 0.93054 0.74129 0.94053 0.04285 0.21244 0.14905 1.17429 0.81408 0.75565 0.40206 0.85912 0.83168 0.93952 -0.11293 0.23092 -0.19327 1.17438 0.81403 0.75170 0.57255 0.93394 0.74917 0.92966 0.10273 0.23210 0.11214 1.17438 0.81400 0.75313 0.56020 0.92644 0.74844 0.93675 0.04783 0.22801 0.13174 1.17428 0.81435 0.73235 0.69745 0.95439 0.79484 0.93072 0.22722 0.08838 0.21602 1.17428 0.81434 0.73293 0.68980 0.79122 0.95599 0.93210 0.09243 0.24619 0.21095 1.17490 0.81367 0.81582 0.36093 0.90642 0.68885 0.68321 0.11127 0.08344 0.10543 0.51304 0.29759 0.51495 0.24591 0.50960 0.21045 0.51190 0.22420 0.51236 0.22949 0.50856 0.30234 0.51247 0.25792 0.51213 0.23653 0.50851 0.30872 0.51153 0.23299 0.51217 0.25662 0.48820 0.16189 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 F F F O N C C C C C C C C C C H H H H H H H H H H H H -0.166590 -0.166986 -0.169113 -0.431405 -0.098263 -0.247391 0.531666 -0.447737 -0.315459 0.298873 -0.372396 -0.320937 -0.630012 -0.640235 0.256053 0.189375 0.239141 0.279950 0.263894 0.258152 0.189103 0.229609 0.251333 0.182770 0.255485 0.231205 0.349914 0.00000 2.28250514e+00 4.00939890e-01 -8.53456647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8015 1.0191 -2.1693 6.2771 -86.7472 -90.6739 -81.4514 1.0832 -3.5135 1.7545 -0.4564 -4.3831 4.8395 1.0832 -3.5135 1.7545 84.8852 -3.1821 -0.2331 -1.8522 -11.1183 -18.3156 -13.6873 -5.4058 -1.1713 10.8143 -4247.9687 -492.8631 -439.2499 -104.5936 -3.4662 -56.7186 -2.0797 2.0072 -19.3721 -769.1357 -792.9265 -164.9037 36.8820 1.9274 -22.4403 0 -816.8108951 3.971E-9 5.347E-5 -0.3393111,-3.2587184,3.5980295,0.805335,-2.6122352,1.3044371 C01 [X(C10H12F3N1O1)] 2.2825051 0.4009399 -0.8534566 @ -0.000103477 0.000004156 -0.000185081 -0.000006512 0.000009602 0.000003960 -0.000027751 0.000046254 -0.000003909 -0.000051741 0.000086358 -0.000065543 0.000074577 0.000076106 0.000039550 -0.000002080 -0.000176273 -0.000018158 0.000043227 0.000013899 0.000078961 -0.000123875 0.000002800 -0.000002647 -0.000015453 0.000004288 -0.000036614 -0.000039742 -0.000018632 0.000035028 0.000072274 0.000022509 -0.000066539 -0.000045633 -0.000008310 -0.000013276 -0.000027327 -0.000033619 0.000025184 -0.000006464 -0.000012060 0.000020207 0.000209144 -0.000040859 0.000173162 -0.000014654 0.000022021 0.000027863 0.000024522 -0.000001905 -0.000000395 0.000010072 0.000009975 -0.000002453 -0.000008511 -0.000002218 0.000013846 0.000008420 -0.000004492 -0.000005236 0.000003506 0.000011784 -0.000019979 0.000018152 -0.000000791 -0.000019191 -0.000001899 -0.000006967 -0.000006689 0.000008377 0.000004958 0.000011287 -0.000012949 0.000001509 -0.000005514 -0.000005917 0.000001352 0.000007455 0.000021715 -0.000011445 0.000014719 207.10830959999993 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000117010 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.10830959999993 0 1 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9985.inp" -scrdir="/scratch/" chk=000117010-Freq.chk nprocshared=12 mem=21GB #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 000117010 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000245 0.000072 0.147984 0.032464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.100152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.7201850251 174 408 174 57 57 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 27 27 27 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 0 207.10830959999993 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270021 0.000000 2.268987 2.260434 0.000000 7.128036 6.763685 7.215247 0.000000 7.407656 7.245607 6.949552 2.422397 0.000000 6.554833 6.514328 6.519308 1.472075 1.483040 0.000000 5.066502 5.045050 5.032218 2.395661 2.484496 1.522612 0.000000 4.196774 4.733640 4.687891 3.391881 3.671654 2.554708 1.412031 0.000000 4.875997 4.315187 4.344997 3.049521 2.968613 2.538170 1.417355 2.445454 0.000000 2.434621 2.434203 2.434909 4.929559 5.093757 4.344701 2.822882 2.437829 2.441860 0.000000 2.785687 3.563222 3.509619 4.564408 4.838415 3.852303 2.452069 1.411326 2.830079 1.412063 0.000000 3.737500 2.983781 3.038309 4.308088 4.321506 3.835327 2.448945 2.824269 1.406361 1.418157 2.456841 0.000000 7.334625 7.480901 6.737935 3.748004 1.480071 2.454679 2.986626 3.843959 3.490613 5.198055 4.884127 4.606366 0.000000 8.827533 8.600429 8.409755 2.816134 1.477557 2.466319 3.804030 4.945304 4.304124 6.509319 6.201063 5.695140 2.456117 0.000000 1.412890 1.422799 1.425816 6.377275 6.546285 5.844789 4.323050 3.820643 3.805122 1.500405 2.532688 2.511582 6.558739 7.974294 0.000000 6.830641 7.117891 7.049228 2.120819 2.156892 1.126729 2.175012 2.637993 3.460414 4.849762 4.046298 4.621971 2.716888 2.828929 6.328171 0.000000 4.829632 5.650992 5.588957 3.611811 3.971530 2.765188 2.176467 1.096175 3.439572 3.430300 2.172584 3.920431 4.074463 5.065991 4.702461 2.380453 0.000000 5.863847 5.039992 5.085729 3.002238 2.703450 2.711251 2.164610 3.427095 1.093704 3.442789 3.923516 2.183367 3.433862 3.860654 4.692845 3.791918 4.330125 0.000000 2.414514 3.827974 3.745375 5.442348 5.777293 4.734076 3.444992 2.181392 3.923775 2.176034 1.093712 3.446634 5.717416 7.105994 2.748656 4.733877 2.508591 5.017225 0.000000 4.098830 2.813336 2.925766 5.060627 5.003423 4.712200 3.443235 3.919145 2.175475 2.182307 3.446645 1.094898 5.298075 6.315698 2.711826 5.591829 5.015297 2.525994 4.347788 0.000000 7.699417 8.119603 7.336993 4.137638 2.178794 2.801231 3.482294 4.035793 4.296715 5.738134 5.167273 5.371192 1.119576 2.798235 7.099665 2.589263 3.967522 4.397826 5.849857 6.170487 0.000000 8.125049 8.151511 7.273964 4.538062 2.118693 3.403476 3.942242 4.877915 4.176836 5.975596 5.823490 5.244443 1.103574 2.679301 7.261969 3.745126 5.166084 3.897710 6.678292 5.771651 1.798084 0.000000 6.382752 6.609402 5.700802 4.061383 2.129013 2.687886 2.604993 3.293664 2.957694 4.328862 4.105068 3.836782 1.102611 3.408955 5.609911 3.030963 3.697709 3.127195 4.929015 4.534810 1.799242 1.784314 0.000000 9.239858 9.233463 9.024432 3.184336 2.180987 2.787111 4.246654 5.163728 5.025417 7.035684 6.513878 6.399103 2.832269 1.121548 8.524381 2.690759 5.042385 4.758264 7.309084 7.130796 2.716365 3.168194 3.844819 0.000000 9.084331 8.639905 8.715645 2.480399 2.120586 2.738341 4.060095 5.276444 4.426083 6.726767 6.502491 5.824494 3.400498 1.101407 8.181175 3.256160 5.456365 3.863011 7.442572 6.374814 3.831039 3.640034 4.226177 1.810466 0.000000 9.477544 9.194939 8.831241 3.836479 2.111479 3.409223 4.586050 5.765062 4.886436 7.137320 6.945731 6.227541 2.639411 1.103292 8.553450 3.804518 5.949597 4.304834 7.873963 6.731201 3.060355 2.384786 3.639924 1.795697 1.782573 0.000000 7.913790 7.661161 8.128193 0.990583 2.862147 2.029781 3.209109 4.029214 4.014502 5.802482 5.288026 5.270238 4.155135 2.812044 7.254426 2.230268 4.003765 3.957489 6.073092 6.047206 4.340394 4.921854 4.643174 2.878407 2.396133 3.886813 0.000000 C10H12F3NO 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 0 207.10830959999993 AuxInfo=1/0/N:13,14,8,9,11,12,7,10,6,15,1,2,3,5,4/E:(1,2)(3,4)(5,6)(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:27FFFONCC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4s5;s6;s7;s7;;s8s10;s9s10;s5;s5;s1s2s3s10;s6;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4981991 0.2471593 0.2432149 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= 6555 NPrTT= 33762 LenC2= 5866 LenP2D= 19733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.30D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -816.534091641080 -816.631076780281 -0.096985139201 -816.785219406114 -0.154142625834 -816.802005610661 -0.016786204546 -816.809245933584 -0.007240322924 -816.810711917970 -0.001465984386 -816.810753213169 -0.000041295199 -816.810756832632 -0.000003619464 -816.810917847948 -0.000161015316 -816.810917994761 -0.000000146813 -816.810917981878 0.000000012883 -816.810918078771 -0.000000096893 -816.810918081701 -0.000000002930 -816.810918081842 -0.000000000141 -816.810918081876 -0.000000000033 -816.810918081872 0.000000000004 -816.810918082 16 8.130373124269e+02 -3.946148060258e+03 1.302579644724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700377. IVT= 112852 IEndB= 112852 NGot= 2818572288 MDV= 2702551512 LenX= 2702551512 LenY= 2702520795 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.94D-15 1.19D-09 XBig12= 2.41D+02 7.93D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.94D-15 1.19D-09 XBig12= 6.30D+01 1.83D+00. 81 vectors produced by pass 2 Test12= 7.94D-15 1.19D-09 XBig12= 2.08D-01 5.16D-02. 81 vectors produced by pass 3 Test12= 7.94D-15 1.19D-09 XBig12= 1.13D-04 1.58D-03. 57 vectors produced by pass 4 Test12= 7.94D-15 1.19D-09 XBig12= 1.56D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 7.94D-15 1.19D-09 XBig12= 1.24D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 7.94D-15 1.19D-09 XBig12= 4.37D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.346 3.478 93.414 2.231 -13.354 102.130 255.697 11.716 163.032 5.325 -43.954 200.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.200S 2017-08-28T20:39:31.000+02:00 -24.30362 -24.29602 -24.29500 -18.77705 -14.00560 -10.14822 -9.99665 -9.94674 -9.93311 -9.93266 -9.93074 -9.92749 -9.92237 -9.92162 -9.92052 -1.18248 -1.10919 -1.10091 -0.95189 -0.84544 -0.80663 -0.73616 -0.69859 -0.66699 -0.64629 -0.61799 -0.57726 -0.56684 -0.53379 -0.51171 -0.50935 -0.50882 -0.48215 -0.45352 -0.45086 -0.41671 -0.41356 -0.40114 -0.39468 -0.39309 -0.38536 -0.38246 -0.36187 -0.36100 -0.35446 -0.35198 -0.34709 -0.34023 -0.33799 -0.33109 -0.32570 -0.32152 -0.29588 -0.25593 -0.24756 -0.23997 -0.18017 -0.07820 -0.05717 0.02129 0.03530 0.04408 0.04700 0.07757 0.08199 0.09457 0.10063 0.10883 0.10922 0.12656 0.14245 0.14281 0.14607 0.14700 0.15947 0.17499 0.17797 0.18117 0.18557 0.19743 0.19904 0.20915 0.23619 0.24255 0.24935 0.25713 0.26787 0.28531 0.30075 0.30348 0.30952 0.31427 0.32648 0.33360 0.34439 0.35100 0.36079 0.36401 0.37261 0.38160 0.38408 0.40383 0.40535 0.42615 0.42736 0.44139 0.44650 0.47896 0.49712 0.51058 0.53455 0.55465 0.60774 0.62536 0.63770 0.64052 0.65452 0.67890 0.69787 0.73441 0.75289 0.77205 0.79110 0.80627 0.82127 0.83103 0.84714 0.88324 0.89054 0.91524 0.93021 0.93168 0.95411 0.96046 0.96439 1.01079 1.02605 1.03236 1.04692 1.05802 1.08215 1.08863 1.09595 1.11482 1.12534 1.13414 1.14232 1.15688 1.18371 1.23625 1.25670 1.33113 1.41033 1.45984 1.47163 1.71338 1.76982 1.86400 2.19721 22.24926 22.40806 22.50165 22.53677 22.56215 22.58432 22.60743 22.64016 22.71673 22.76914 31.51541 41.49687 52.90114 52.93991 53.06700 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 F F F O N C C C C C C C C C C H H H H H H H H H H H H -0.166599 -0.166985 -0.169118 -0.431339 -0.098252 -0.247596 0.531831 -0.447677 -0.315582 0.298778 -0.372371 -0.321008 -0.630050 -0.640193 0.256073 0.189335 0.239159 0.279987 0.263977 0.258169 0.189108 0.229624 0.251343 0.182760 0.255489 0.231207 0.349929 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 F F O N C C C C C C C C C C -0.166599 -0.166985 -0.169118 -0.081411 -0.098252 -0.058261 0.531831 -0.208518 -0.035595 0.298778 -0.108394 -0.062839 0.040024 0.029263 0.256073 0.00000 -2.29727594e+00 -1.96859625e-01 8.84967156e-01 1.62345957e+02 3.47764879e+00 9.34142152e+01 2.23131295e+00 -1.33539724e+01 1.02129649e+02 -20.8665 -16.3073 -0.0010 -0.0009 0.0003 5.8947 7.0770 29.1318 54.6733 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 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 -20.0411 29.0364 54.6199 68.0757 113.2707 139.5866 150.8186 194.1338 213.4139 238.2855 247.5868 261.2040 308.1444 325.5449 365.0338 384.6870 398.2515 406.2971 431.7942 498.1666 514.3948 538.7361 584.3270 616.0458 629.2869 701.6462 747.3189 808.2125 835.8942 852.5929 860.9692 961.3076 975.7874 983.6014 986.3768 992.4140 1005.1438 1021.5584 1029.6884 1033.3438 1090.2428 1125.5397 1132.2534 1158.9702 1191.4943 1207.8688 1219.6328 1253.5196 1280.7712 1305.2869 1317.8918 1370.4581 1399.3158 1409.3949 1414.6111 1441.4905 1464.9603 1471.1910 1480.4620 1491.5798 1506.2869 1592.4962 1626.5340 2783.5893 2842.2018 2866.5389 3037.5788 3044.7734 3095.8603 3104.9934 3131.7011 3150.9563 3171.2398 3175.2838 3566.4924 8.6229 4.0924 5.0699 2.6912 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