Gaussian 09 GINC-KIMIK2030 CBGUSER 000200421 EM64L-G09RevD.01 12-Dec-2017 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 274.1495127999998 0 1 AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8380.inp" -scrdir="/scratch/" chk=000200421.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 000200421 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 14 16 17 17 18 18 19 19 20 15 15 15 16 13 7 13 22 9 10 9 12 15 21 14 23 13 16 17 14 24 25 18 19 26 20 27 20 28 29 1.4106 1.4254 1.424 1.4297 1.2691 1.4186 1.3926 1.0239 1.4185 1.4235 1.4106 1.4131 1.5014 1.0966 1.4095 1.091 1.5194 1.4208 1.423 1.4115 1.0932 1.0948 1.4016 1.4071 1.0949 1.4111 1.0935 1.4148 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 6 6 9 9 9 12 7 7 8 7 7 14 13 13 16 8 8 14 5 5 6 10 10 12 1 1 1 2 2 3 4 4 11 11 11 19 16 16 20 17 17 20 18 18 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 22 22 9 10 10 12 15 15 8 21 21 14 23 23 16 17 17 14 24 24 6 11 11 12 25 25 2 3 8 3 8 8 11 18 18 19 26 26 20 27 27 20 28 28 19 29 29 127.634 115.9578 116.408 116.8588 123.6599 119.4813 120.9368 118.1771 120.8837 120.0322 120.1615 119.8063 119.4316 119.1856 121.3829 128.9556 115.4909 115.5534 118.6033 120.3684 121.0283 122.8405 119.6456 117.5139 121.5149 118.9978 119.4873 106.243 106.398 113.329 105.0221 112.5947 112.6221 120.5078 115.4072 124.085 121.9571 116.3907 121.6523 118.4581 119.5303 122.0116 120.1517 119.7863 120.062 119.7947 119.6039 120.6014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 13 13 22 22 7 7 22 22 6 6 10 10 6 6 9 9 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 23 23 16 16 17 17 13 13 17 17 13 13 16 16 8 8 24 24 4 4 11 11 11 11 26 26 16 16 27 27 17 17 28 28 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 9 10 5 11 5 11 8 21 8 21 14 23 14 23 7 21 7 21 14 24 14 24 1 2 3 1 2 3 12 25 12 25 5 6 5 6 4 18 4 18 19 26 19 26 10 25 10 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 179.7377 -0.2421 -0.0706 179.9496 0.1775 -179.7846 179.985 0.0229 -179.9648 0.1056 0.0159 -179.9137 179.9902 -0.0175 0.0108 -179.9968 0.0012 179.9311 179.4391 -0.631 -0.0446 -179.9427 -179.4672 0.6347 176.5811 -62.7942 55.7316 -3.9808 116.644 -124.8302 -0.056 179.9576 179.9519 -0.0346 179.9601 -0.0766 -0.0918 179.8716 -0.065 179.9434 179.9869 -0.0047 -179.947 0.0336 0.0083 179.9889 0.0724 -179.9412 179.9698 -0.0438 -179.9951 0.0081 -0.0031 -179.9999 -0.0041 179.9892 -179.9836 0.0096 0.0077 -179.9841 -179.9956 0.0127 -0.0043 179.9874 -179.9975 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 9591 NPrTT= 50533 LenC2= 7929 LenP2D= 25792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.00736 0.01180 0.01384 0.01446 0.01462 0.01618 0.01704 0.01789 0.01822 0.01825 0.01873 0.01888 0.01895 0.01916 0.01922 0.01923 0.01929 0.01936 0.01940 0.01950 0.01951 0.01979 0.02011 0.10329 0.10601 0.15828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.21855 0.22000 0.22286 0.23229 0.23492 0.23720 0.24379 0.24673 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.28947 0.32225 0.34041 0.34105 0.34265 0.34282 0.34292 0.34330 0.34410 0.34446 0.34610 0.37037 0.39763 0.39807 0.40491 0.40884 0.41662 0.41867 0.42023 0.42602 0.42863 0.43169 0.43588 0.43726 0.43871 0.43914 0.43997 0.44973 0.45790 0.55128 0.59305 0.75987 RFO step: Lambda=-4.89461256D-06. 1 2 3 0.00291655 0.00000399 0.00000000 0.00000171 0.00000013 0.00000013 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 R30 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 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 D62 D63 D64 D65 D66 2.66553 2.69355 2.69087 2.70107 2.39967 2.68171 2.63172 1.93788 2.68050 2.69030 2.66555 2.67021 2.83729 2.07228 2.66363 2.06154 2.86175 2.67224 2.68767 2.66717 2.06582 2.06883 2.64811 2.66011 2.06897 2.66884 2.06643 2.67511 2.06790 2.06850 2.22913 2.02557 2.02848 2.03996 2.15782 2.08540 2.11082 2.06253 2.10979 2.09486 2.09718 2.09115 2.08433 2.08025 2.11860 2.22980 2.03087 2.02252 2.07014 2.10086 2.11219 2.15365 2.09765 2.03188 2.12082 2.07693 2.08544 1.85430 1.85702 1.97794 1.83305 1.96511 1.96560 2.09104 2.02565 2.16649 2.12479 2.03325 2.12515 2.06531 2.08718 2.13070 2.09620 2.09119 2.09580 2.09107 2.08748 2.10463 3.13721 -0.00365 -0.00122 3.14112 0.00236 -3.13710 3.14078 0.00131 -3.14047 0.00211 0.00042 -3.14019 3.14100 -0.00081 0.00017 3.14154 -0.00013 3.14048 3.13138 -0.01120 -0.00074 -3.14059 -3.13197 0.01136 3.07955 -1.09837 0.97033 -0.07212 2.03315 -2.18133 -0.00107 3.14084 3.14076 -0.00052 3.13710 -0.00654 -0.00523 3.13431 -0.00103 3.14084 3.14130 -0.00001 -3.14075 0.00058 0.00019 3.14153 0.00134 -3.14057 3.14118 -0.00073 -3.14150 0.00016 -0.00018 3.14148 -0.00017 3.14136 -3.14149 0.00004 0.00020 -3.14127 -3.14146 0.00025 -0.00003 3.14144 -3.14156 -0.00009 0.00001 0.00002 0.00000 0.00011 0.00017 0.00049 0.00036 -0.00008 -0.00003 0.00030 0.00001 -0.00009 -0.00001 -0.00002 0.00006 -0.00015 0.00008 0.00017 0.00006 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00093 -0.00042 -0.00051 -0.00055 0.00076 -0.00021 0.00004 -0.00001 -0.00002 0.00014 -0.00007 -0.00006 0.00002 0.00003 -0.00005 0.00028 -0.00023 -0.00005 -0.00003 0.00001 0.00003 0.00035 -0.00048 0.00012 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00020 -0.00023 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00007 -0.00004 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00014 -0.00021 0.00024 0.00000 -0.00041 0.00001 0.00010 -0.00001 -0.00005 0.00000 -0.00001 0.00003 -0.00012 0.00060 0.00122 0.00038 -0.00002 0.00000 0.00000 0.00014 -0.00011 -0.00005 -0.00028 -0.00001 -0.00004 -0.00001 0.00000 0.00174 -0.00096 -0.00078 -0.00085 0.00110 -0.00025 -0.00001 0.00002 -0.00001 0.00021 -0.00003 -0.00018 0.00006 0.00005 -0.00010 0.00034 0.00006 -0.00040 -0.00011 0.00001 0.00011 0.00047 -0.00009 -0.00037 0.00011 -0.00006 -0.00004 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00028 -0.00015 -0.00013 0.00012 -0.00004 -0.00008 0.00021 -0.00027 0.00006 0.00022 -0.00019 -0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00008 0.00005 -0.00011 0.00028 -0.00034 0.00031 -0.00031 -0.00021 -0.00011 -0.00006 0.00004 0.00017 0.00019 0.00001 0.00003 0.00007 -0.00003 0.00018 0.00008 -0.00002 0.00000 -0.00014 -0.00011 0.00065 0.00067 0.00066 0.00077 0.00078 0.00077 0.00004 0.00000 0.00002 -0.00002 0.00121 0.00181 0.00116 0.00177 0.00006 -0.00006 0.00011 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00001 -0.00006 -0.00002 -0.00007 -0.00007 0.00005 0.00005 0.00004 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00035 0.00042 0.00039 0.00048 0.00043 -0.00005 0.00033 0.00001 -0.00008 -0.00003 -0.00002 0.00005 -0.00011 -0.00066 -0.00139 -0.00042 -0.00005 0.00002 0.00000 -0.00018 0.00016 0.00005 0.00036 -0.00001 0.00006 -0.00001 0.00000 0.00028 0.00017 -0.00045 -0.00024 0.00039 -0.00014 0.00005 -0.00003 -0.00002 0.00007 -0.00016 0.00009 0.00002 0.00005 -0.00007 0.00019 -0.00062 0.00043 0.00001 0.00002 -0.00004 0.00027 -0.00103 0.00077 -0.00001 0.00006 -0.00006 -0.00007 -0.00001 0.00005 -0.00002 0.00000 0.00003 0.00009 -0.00035 0.00025 -0.00016 0.00007 0.00008 -0.00035 0.00060 -0.00025 -0.00026 0.00029 -0.00003 0.00009 -0.00012 0.00003 0.00036 0.00041 -0.00034 -0.00030 0.00088 -0.00062 0.00159 0.00009 0.00010 0.00014 0.00006 0.00009 -0.00005 -0.00012 -0.00001 -0.00008 -0.00005 -0.00008 -0.00031 -0.00035 -0.00002 0.00002 0.00025 0.00030 -0.00204 -0.00209 -0.00209 -0.00231 -0.00236 -0.00236 -0.00006 -0.00005 0.00001 0.00003 -0.00287 -0.00142 -0.00261 -0.00116 0.00032 0.00025 0.00006 -0.00002 -0.00017 0.00004 0.00007 0.00028 0.00008 0.00006 0.00003 0.00002 -0.00012 -0.00011 -0.00004 -0.00004 -0.00006 -0.00001 -0.00028 -0.00023 0.00005 0.00002 0.00005 0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00000 0.00021 0.00021 0.00063 0.00047 0.00002 -0.00004 0.00043 0.00000 -0.00013 -0.00003 -0.00003 0.00008 -0.00023 -0.00006 -0.00016 -0.00004 -0.00007 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00008 -0.00002 0.00002 -0.00002 0.00000 0.00201 -0.00079 -0.00122 -0.00109 0.00149 -0.00040 0.00004 -0.00001 -0.00003 0.00029 -0.00019 -0.00009 0.00008 0.00010 -0.00017 0.00053 -0.00056 0.00003 -0.00010 0.00003 0.00007 0.00073 -0.00112 0.00040 0.00010 0.00000 -0.00010 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00038 -0.00050 0.00012 -0.00003 0.00003 0.00000 -0.00015 0.00033 -0.00018 -0.00005 0.00010 -0.00005 0.00008 -0.00010 0.00002 0.00044 0.00033 -0.00030 -0.00041 0.00116 -0.00096 0.00190 -0.00022 -0.00011 0.00002 0.00000 0.00013 0.00012 0.00007 0.00000 -0.00005 0.00002 -0.00011 -0.00013 -0.00027 -0.00004 0.00002 0.00012 0.00018 -0.00139 -0.00142 -0.00143 -0.00154 -0.00158 -0.00159 -0.00003 -0.00005 0.00003 0.00000 -0.00166 0.00039 -0.00145 0.00061 0.00039 0.00019 0.00017 -0.00003 -0.00016 0.00004 0.00003 0.00023 0.00004 0.00007 -0.00002 0.00000 -0.00019 -0.00018 0.00000 0.00001 -0.00001 0.00002 -0.00023 -0.00020 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 2.66555 2.69359 2.69087 2.70129 2.39988 2.68234 2.63219 1.93790 2.68046 2.69073 2.66555 2.67008 2.83726 2.07225 2.66371 2.06131 2.86169 2.67207 2.68763 2.66710 2.06584 2.06883 2.64807 2.66015 2.06897 2.66891 2.06641 2.67513 2.06788 2.06850 2.23115 2.02477 2.02726 2.03887 2.15931 2.08500 2.11086 2.06252 2.10976 2.09514 2.09699 2.09106 2.08441 2.08035 2.11843 2.23033 2.03031 2.02255 2.07003 2.10089 2.11226 2.15438 2.09653 2.03228 2.12092 2.07693 2.08534 1.85425 1.85704 1.97796 1.83303 1.96512 1.96561 2.09142 2.02515 2.16661 2.12475 2.03328 2.12515 2.06517 2.08751 2.13051 2.09615 2.09130 2.09574 2.09114 2.08738 2.10466 3.13764 -0.00332 -0.00151 3.14071 0.00353 -3.13807 -3.14050 0.00109 -3.14058 0.00214 0.00041 -3.14006 3.14112 -0.00075 0.00017 3.14149 -0.00011 3.14037 3.13125 -0.01147 -0.00078 -3.14056 -3.13185 0.01155 3.07816 -1.09979 0.96890 -0.07366 2.03157 -2.18292 -0.00109 3.14080 3.14078 -0.00051 3.13544 -0.00615 -0.00668 3.13492 -0.00065 3.14103 3.14147 -0.00004 -3.14091 0.00063 0.00022 -3.14142 0.00139 -3.14050 3.14116 -0.00073 3.14150 -0.00002 -0.00018 3.14149 -0.00018 3.14138 3.14147 -0.00016 0.00022 -3.14127 -3.14145 0.00025 -0.00005 3.14144 3.14158 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000155 0.009743 0.002917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585382e-06 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 R30 1 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 14 16 17 17 18 18 19 19 20 15 15 15 16 13 7 13 22 9 10 9 12 15 21 14 23 13 16 17 14 24 25 18 19 26 20 27 20 28 29 1.4105 1.4254 1.4239 1.4293 1.2699 1.4191 1.3926 1.0255 1.4185 1.4236 1.4105 1.413 1.5014 1.0966 1.4095 1.0909 1.5144 1.4141 1.4223 1.4114 1.0932 1.0948 1.4013 1.4077 1.0949 1.4123 1.0935 1.4156 1.0943 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 7 7 13 6 6 9 9 9 12 7 7 8 7 7 14 13 13 16 8 8 14 5 5 6 10 10 12 1 1 1 2 2 3 4 4 11 11 11 19 16 16 20 17 17 20 18 18 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 22 22 9 10 10 12 15 15 8 21 21 14 23 23 16 17 17 14 24 24 6 11 11 12 25 25 2 3 8 3 8 8 11 18 18 19 26 26 20 27 27 20 28 28 19 29 29 127.7199 116.0564 116.2235 116.8811 123.6341 119.4848 120.9412 118.1742 120.8821 120.0264 120.1595 119.814 119.4232 119.1898 121.387 127.758 116.3604 115.8816 118.6101 120.3704 121.0194 123.395 120.1866 116.4182 121.5142 118.9991 119.4867 106.2434 106.3996 113.3277 105.0259 112.5926 112.6204 119.808 116.0611 124.1309 121.7413 116.4964 121.7623 118.3337 119.5864 122.0799 120.1032 119.8165 120.0803 119.8093 119.604 120.5866 -DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-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 = 0.0002|-DE/DX = -0.0002|-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 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 D62 D63 D64 D65 13 13 22 22 7 7 22 22 6 6 10 10 6 6 9 9 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 23 23 16 16 17 17 13 13 17 17 13 13 16 16 8 8 24 24 4 4 11 11 11 11 26 26 16 16 27 27 17 17 28 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 9 10 5 11 5 11 8 21 8 21 14 23 14 23 7 21 7 21 14 24 14 24 1 2 3 1 2 3 12 25 12 25 5 6 5 6 4 18 4 18 19 26 19 26 10 25 10 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 179.7486 -0.2089 -0.0697 179.9727 0.1355 -179.7429 -180.0464 0.0752 -179.9356 0.1211 0.0239 -179.9195 179.9663 -0.0467 0.0097 179.9968 -0.0075 179.9361 179.4148 -0.6416 -0.0421 -179.9424 -179.4487 0.651 176.4453 -62.932 55.5961 -4.132 116.4907 -124.9813 -0.0611 179.9571 179.9521 -0.0297 179.7427 -0.3748 -0.2996 179.5829 -0.0592 179.9571 179.983 -0.0007 -179.9519 0.0333 0.0109 -180.0039 0.0769 -179.9414 179.9765 -0.0418 180.0053 0.0091 -0.0104 179.9934 -0.0097 179.9866 180.0058 0.0021 0.0116 -179.9816 -179.9923 0.0145 -0.0019 179.9911 180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1495127999998 AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268516 0.000000 2.269686 2.260882 0.000000 7.880086 6.463897 6.346107 0.000000 7.738583 7.221146 7.195593 4.361781 0.000000 6.121185 5.256625 5.193272 2.825993 2.338137 0.000000 4.883376 4.346865 4.311504 4.065825 2.947621 1.418593 0.000000 2.433396 2.435278 2.434509 5.777807 5.332127 3.719045 2.450444 0.000000 3.724358 3.025535 2.967475 4.377772 4.345508 2.417168 1.418472 1.410594 0.000000 5.072608 5.033960 5.042225 5.320870 2.859725 2.505412 1.423458 2.825051 2.454727 0.000000 8.601382 7.572871 7.501446 2.474931 2.413894 2.490593 3.856408 6.209069 4.881053 4.567055 0.000000 2.787954 3.511593 3.566111 6.724255 5.298745 4.263851 2.847019 1.413083 2.456836 2.461495 6.683123 0.000000 7.393099 6.602924 6.551530 3.102315 1.269098 1.392616 2.522775 4.963056 3.751770 3.059016 1.519429 5.267651 0.000000 4.199127 4.681867 4.726514 6.510792 4.219079 3.771432 2.446367 2.428769 2.814157 1.409500 5.964400 1.411505 4.463634 0.000000 1.410559 1.425383 1.423975 6.492933 6.748390 4.913602 3.810028 1.501446 2.498857 4.326130 7.356421 2.535593 6.246959 3.816602 0.000000 8.834910 7.558262 7.461182 1.429730 3.757514 3.058827 4.468716 6.566139 5.162409 5.475957 1.420804 7.295492 2.653661 6.809548 7.494086 0.000000 9.855350 8.911892 8.852033 3.734701 2.765527 3.748291 5.006922 7.433324 6.165377 5.442567 1.422964 7.744166 2.488872 6.848898 8.661309 2.405762 0.000000 10.162946 8.794234 8.690980 2.393342 4.904078 4.459544 5.870296 7.936048 6.527304 6.854435 2.493018 8.694997 3.934743 8.201476 8.800586 1.401583 2.822761 0.000000 11.075405 9.998497 9.927966 4.210282 4.171575 4.958647 6.292200 8.677043 7.355758 6.824394 2.474716 9.079881 3.813477 8.233303 9.828180 2.781972 1.407086 2.444769 0.000000 11.217674 9.949950 9.860214 3.692320 5.064505 5.248949 6.659281 8.901130 7.514376 7.437947 2.870940 9.505082 4.384656 8.834559 9.893819 2.416691 2.445721 1.411070 1.414832 0.000000 4.076604 2.901298 2.786522 3.804391 4.865829 2.629587 2.185789 2.174877 1.096598 3.451520 4.861440 3.446001 4.020153 3.910720 2.690528 4.832331 6.241793 6.115920 7.294784 7.244956 0.000000 6.208863 5.073325 4.981134 1.988419 3.219621 1.023873 2.081401 3.938815 2.531212 3.389026 2.586008 4.767367 2.063015 4.527768 4.887749 2.633444 3.990157 3.997378 5.003609 5.010220 2.291365 0.000000 6.138808 6.090331 6.099681 5.522013 2.140629 2.751246 2.175142 3.916035 3.438876 1.091036 4.265084 3.454122 2.767989 2.186023 5.416979 5.390099 4.887053 6.701449 6.293633 7.084512 4.347959 3.757501 0.000000 2.425902 3.753600 3.838744 7.779421 6.312610 5.356765 3.940189 2.180311 3.446289 3.453445 7.772802 1.093177 6.346276 2.185891 2.758170 8.384148 8.814598 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6.357615 5.231044 2.147307 7.641451 2.610490 6.602062 8.846465 3.385653 1.094853 3.918173 2.191527 3.450233 6.603163 4.462716 4.502848 8.676058 7.002244 0.000000 10.324420 8.820191 8.695612 2.590681 5.866481 5.045743 6.402673 8.238971 6.835897 7.530870 3.461046 9.146913 4.790051 8.815404 8.928752 2.161623 3.916684 1.093507 3.451940 2.197890 6.249602 4.376713 7.515660 10.214676 9.694545 5.010784 0.000000 12.008445 10.972655 10.908210 5.303883 4.818602 5.887460 7.180743 9.595140 8.299911 7.600124 3.457035 9.922955 4.666130 9.000561 10.785054 3.875357 2.170446 3.439094 1.094287 2.180423 8.283859 5.992877 6.973987 10.991056 9.482416 2.528169 4.363218 0.000000 12.170391 10.827290 10.729027 4.571993 6.144191 6.284867 7.701927 9.892402 8.493550 8.520389 3.960541 10.548652 5.470694 9.912647 10.823823 3.410182 3.441080 2.172570 2.186096 1.094602 8.149312 5.965271 8.180107 11.641746 10.612100 4.363439 2.533911 2.521060 0.000000 0.7859138 0.1391426 0.1209630 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= 208 208 208 208 208 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 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= 9591 NPrTT= 50533 LenC2= 7941 LenP2D= 25852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1066.70786464615 -1066.48998501817 0.217879627981 -1066.92232823757 -0.432343219406 -1066.94251463547 -0.020186397895 -1067.04716814803 -0.104653512563 -1067.05711826646 -0.009950118426 -1067.05816503933 -0.001046772874 -1067.05829999257 -0.000134953233 -1067.05831641156 -0.000016418998 -1067.05839731704 -0.000080905475 -1067.05839710067 0.000000216366 -1067.05839763091 -0.000000530235 -1067.05839774255 -0.000000111640 -1067.05839775804 -0.000000015490 -1067.05839776145 -0.000000003410 -1067.05839776151 -0.000000000060 -1067.05839776152 -0.000000000017 -1067.05839776 17 1.062111225804e+03 -5.389855600499e+03 1.818523861831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02749592e+00 6.66891091e-02 6.77590514e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000033162 0.000016831 -0.000005226 -0.000014496 0.000017334 0.000004723 -0.000032924 0.000011382 0.000020387 0.002143994 0.004229272 0.000008903 -0.000414061 0.001469501 0.000024487 -0.002942807 -0.002144568 0.000118239 0.000949626 -0.000237797 -0.000055054 -0.000044618 0.000091712 -0.000002585 -0.000074013 0.000041427 -0.000019065 0.000220982 0.000649550 0.000014672 0.000549653 -0.003448762 -0.000072049 -0.000093624 -0.000010410 0.000023730 -0.001259059 -0.001326929 -0.000000850 0.000252810 -0.000236791 -0.000013847 0.000053478 -0.000065664 0.000003324 0.002454210 0.002513388 -0.000083805 -0.000041959 -0.000007212 0.000016078 0.000024229 0.000348445 0.000005037 -0.000395392 0.000147910 0.000016020 -0.000779670 0.000013079 0.000032412 0.000036031 -0.000008872 0.000002247 -0.001007433 -0.001829912 0.000004113 0.000351237 -0.000227288 -0.000021845 0.000017575 -0.000019332 -0.000000462 -0.000003907 -0.000030509 -0.000000856 -0.000013356 -0.000080143 -0.000007730 0.000184745 0.000034078 -0.000009546 -0.000000061 0.000057223 -0.000003089 -0.000088028 0.000033057 0.000001637 0.004229272 0.000916524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.05875179599 -1067.05886691270 -0.000115116703 -1067.05885769222 0.000009220483 -1067.05886888126 -0.000011189043 -1067.05893940360 -0.000070522341 -1067.05893900590 0.000000397701 -1067.05893967952 -0.000000673621 -1067.05893977802 -0.000000098496 -1067.05893980421 -0.000000026191 -1067.05893980467 -0.000000000462 -1067.05893980474 -0.000000000074 -1067.05893980476 -0.000000000019 -1067.05893980 12 1.062137522718e+03 -5.396393313537e+03 1.821770060376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.312911 -24.307524 -24.300060 -24.298922 -18.758113 -14.060633 -10.152628 -10.033002 -10.023322 -9.979751 -9.957442 -9.952395 -9.945520 -9.944896 -9.938813 -9.937955 -9.936222 -9.931442 -9.928632 -9.923360 -1.186737 -1.137682 -1.113420 -1.104878 -0.973426 -0.884574 -0.818373 -0.806189 -0.736906 -0.724277 -0.710461 -0.702062 -0.643592 -0.622361 -0.587369 -0.582589 -0.579408 -0.552847 -0.524148 -0.521580 -0.512959 -0.508061 -0.486181 -0.468150 -0.458021 -0.453984 -0.431829 -0.429346 -0.423877 -0.413851 -0.406858 -0.402188 -0.389023 -0.386916 -0.382247 -0.373556 -0.366441 -0.360219 -0.358954 -0.353949 -0.352445 -0.345679 -0.341893 -0.338805 -0.331470 -0.327636 -0.295210 -0.259584 -0.254459 -0.253540 -0.229985 -0.219904 -0.104602 -0.077600 -0.067047 -0.053943 -0.008484 0.002658 0.031587 0.042643 0.049192 0.074199 0.085714 0.086442 0.105403 0.108740 0.112161 0.116880 0.127259 0.136677 0.142620 0.152660 0.159280 0.166593 0.176391 0.192060 0.205383 0.210312 0.222295 0.228050 0.231455 0.240418 0.248686 0.249929 0.257966 0.267053 0.272042 0.278461 0.295202 0.298246 0.300294 0.305617 0.308728 0.317978 0.321658 0.336447 0.342716 0.343641 0.354359 0.361875 0.364930 0.368609 0.371977 0.375384 0.376209 0.386313 0.388949 0.392692 0.404026 0.421518 0.421971 0.430263 0.433752 0.444728 0.449618 0.470153 0.477698 0.493484 0.505114 0.514006 0.545514 0.558321 0.584377 0.590725 0.594269 0.597199 0.603708 0.609904 0.632349 0.654769 0.676890 0.694983 0.698829 0.760721 0.768709 0.771293 0.773394 0.790489 0.807152 0.860344 0.867482 0.872256 0.881419 0.881753 0.905726 0.911980 0.923572 0.938339 0.953313 0.963424 0.965955 0.998408 1.012662 1.027613 1.037232 1.040006 1.045818 1.066354 1.085218 1.094854 1.116475 1.126288 1.138328 1.158123 1.184804 1.222094 1.234798 1.284542 1.325733 1.346608 1.418910 1.439998 1.473967 1.715905 1.762388 1.864672 1.899211 2.191160 22.207311 22.276806 22.408555 22.471615 22.528660 22.536878 22.546018 22.553336 22.627931 22.629601 22.642325 22.685040 22.739593 22.756301 31.499930 41.546552 52.896765 52.937529 52.951276 53.063399 37.167906 37.166576 37.167034 37.167107 29.117197 22.043886 15.964832 15.957157 15.956410 15.956664 15.953116 15.953442 15.955834 15.954516 15.953247 15.954313 15.955584 15.954648 15.955312 15.954224 3.299402 3.676746 3.868173 3.884821 2.439344 2.110839 1.589472 1.607268 1.734016 1.726677 1.756935 1.735233 2.266329 1.690847 1.837087 1.766433 1.603002 1.943139 1.884701 1.770567 2.709462 2.258318 1.922201 1.464006 1.519477 1.630914 1.613709 1.936521 1.608564 1.315093 1.305865 1.666833 3.079769 3.063100 2.440875 2.150917 2.226802 2.279219 2.978427 1.857689 2.189379 1.697510 3.485926 1.564182 2.047536 1.933477 1.508083 1.375491 1.438180 1.397069 2.408990 1.595142 1.712975 1.681140 1.563181 1.560218 1.969064 2.612247 3.204496 3.899971 2.459990 1.646622 1.735313 2.035408 1.629326 2.329993 1.264254 1.216366 1.398086 1.444751 1.467804 2.264629 1.665161 1.844087 1.679160 1.164738 1.171005 1.519075 1.461727 1.775189 1.239621 1.186053 1.385307 1.492299 2.083339 1.353595 1.668614 1.450301 1.389175 1.618130 1.670922 1.358007 1.937161 1.383439 2.173407 1.833149 2.055943 1.464170 1.906231 1.519381 1.714945 1.913623 1.786071 1.522124 2.012232 1.508923 2.007239 1.901800 2.073390 2.177171 1.761173 2.087607 2.522993 2.526542 1.539588 1.590679 2.086810 1.588318 2.444597 2.127340 2.531578 2.370352 2.465770 2.639689 2.130726 2.447051 3.081450 2.359915 2.001982 2.556709 2.551416 2.758553 2.586211 2.875038 3.119680 2.426630 2.779982 3.022239 2.935699 2.781055 3.335247 2.951296 3.127661 3.103655 2.835722 2.793142 2.905413 2.936627 3.433562 2.937804 3.058661 3.073446 3.008776 2.982585 3.087249 2.895033 3.098172 3.074377 3.426226 2.853562 3.107443 2.845361 3.223625 3.072042 2.685480 2.856837 2.935566 2.998141 2.892272 2.936941 3.377531 3.511597 3.067722 5.072736 6.301648 6.361974 6.409869 6.460842 57.407691 57.408120 57.395605 57.407651 57.404413 57.407690 57.404349 57.403405 57.394292 57.396092 57.391953 57.398461 57.382428 57.383213 80.071351 105.844181 135.443461 135.437081 135.434683 135.432051 1.062137522718D+03 PT929S 2017-12-12T00:25:06.000+01:00 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 N C C C C C C C C C C C C C C H H H H H H H H H -0.162378 -0.167933 -0.168620 -0.224533 -0.271313 -0.489442 0.522555 0.347634 -0.554977 -0.342320 0.047772 -0.403009 0.171848 -0.193520 0.247841 0.234556 -0.289102 -0.346514 -0.237794 -0.191347 0.258123 0.351207 0.319631 0.267603 0.237745 0.288182 0.263107 0.241348 0.243651 0.00000 -14.06063 -10.15263 -10.03300 -10.02332 -9.97975 -9.95744 -9.95239 -9.94552 -9.94490 -9.93881 -9.93795 -9.93622 -9.93144 -9.92863 -9.92336 -1.18674 -1.13768 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03085 0.90930 1.13182 1.37613 1.40422 0.33892 0.47826 0.50071 1.13104 0.86124 1.03053 0.91520 1.41072 1.30169 1.19328 0.50645 0.43467 0.38319 1.13104 0.86124 1.03026 0.91553 1.40709 1.27831 1.22115 0.50437 0.42072 0.39902 1.13098 0.86134 1.02303 0.92459 1.21398 1.30383 1.39934 0.40470 0.45192 0.51296 1.13251 0.85919 0.97153 0.86644 1.31968 1.02926 1.03082 0.45464 0.21632 0.38934 1.15913 0.83108 0.82196 0.76589 0.96435 1.01281 1.14798 0.11882 0.20128 0.47242 1.17439 0.81408 0.76657 0.29532 0.82543 0.94512 0.80259 -0.11947 -0.22512 0.19909 1.17428 0.81406 0.75633 0.38402 0.89543 0.90555 0.83199 -0.16118 -0.17967 0.23128 1.17430 0.81398 0.74397 0.60463 0.91007 0.93883 0.78574 0.11940 0.22242 0.23962 1.17437 0.81405 0.75551 0.56326 0.95365 0.91788 0.74627 0.07569 0.11834 0.22488 1.17431 0.81388 0.74840 0.49909 0.91621 0.89391 0.81226 -0.01681 -0.14612 0.25292 1.17437 0.81407 0.75142 0.57501 0.95791 0.90149 0.75686 0.17679 0.06238 0.23308 1.17450 0.81400 0.78776 0.23579 0.87832 0.86307 0.75301 0.10135 0.05721 0.16521 1.17441 0.81409 0.75578 0.53653 0.91530 0.94579 0.74571 -0.06113 0.12469 0.24167 1.17490 0.81367 0.81396 0.37208 0.79269 0.79887 0.68822 0.10545 0.10956 0.08294 1.17454 0.81377 0.77914 0.36542 0.76966 0.86105 0.84728 -0.00344 -0.04019 0.19548 1.17441 0.81400 0.75739 0.56448 0.90625 0.96730 0.72787 -0.00710 0.17570 0.21245 1.17434 0.81412 0.75226 0.53835 0.89848 0.95270 0.78243 0.02145 0.16699 0.24523 1.17439 0.81415 0.75425 0.53498 0.93770 0.91741 0.75732 0.10510 0.00163 0.23893 1.17444 0.81414 0.76044 0.52146 0.93547 0.91992 0.73878 0.10922 -0.01570 0.23301 0.51165 0.23009 0.48441 0.15948 0.50380 0.17759 0.51134 0.22118 0.51434 0.24810 0.50641 0.20646 0.50800 0.22882 0.51398 0.24432 0.51379 0.24223 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 N C C C C C C C C C C C C C C H H H H H H H H H -0.162473 -0.168013 -0.168737 -0.226674 -0.269731 -0.495714 0.521992 0.347922 -0.552960 -0.343910 0.051960 -0.403378 0.169765 -0.192844 0.247672 0.237288 -0.292738 -0.346359 -0.235865 -0.191197 0.258255 0.356104 0.318614 0.267480 0.237556 0.287124 0.263177 0.241705 0.243978 0.00000 -2.06267283e+00 1.94460756e-02 7.13595441e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2428 0.0494 0.1814 5.2462 -101.1464 -111.3481 -118.8223 18.1758 -0.7724 -0.5008 9.2926 -0.9092 -8.3834 18.1758 -0.7724 -0.5008 -228.1514 -0.7153 -10.1270 -2.7855 27.1210 7.2890 7.2159 -1.1346 -2.4404 -0.6462 -7699.1830 -1393.0661 -205.9738 255.0805 105.9807 58.1695 -10.0225 163.4392 -6.1154 -1517.8144 -1546.5379 -298.8037 -8.0648 47.3118 -33.9800 0 -1067.0589398 5.786E-9 8.429E-5 6.9087845,-0.675954,-6.2328305,13.5132758,-0.5742554,-0.3723474 C01 [X(C14H9F4N1O1)] -2.0626728 0.0194461 0.0713595 @ 0.000010770 -0.000007581 -0.000002813 0.000010207 -0.000014863 0.000027195 -0.000011032 -0.000019923 0.000012852 -0.000005371 -0.000193903 0.000009723 -0.000348353 0.000164144 -0.000041550 0.000120727 -0.000051234 0.000007869 0.000107076 -0.000037621 0.000002834 0.000016155 0.000030798 -0.000018305 -0.000076942 0.000011088 -0.000000826 0.000227616 0.000259131 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AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200421 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9F4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1495127999998 0 1 AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28977.inp" -scrdir="/scratch/" chk=000200421-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 000200421 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000085 0.112933 0.021334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.4267705693 218 516 218 72 72 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 0 274.1495127999998 AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268494 0.000000 2.269672 2.260908 0.000000 7.751718 6.344688 6.219334 0.000000 7.752559 7.233682 7.207158 4.315799 0.000000 6.121687 5.258340 5.192832 2.728551 2.344937 0.000000 4.883173 4.347386 4.310695 3.953102 2.960449 1.419101 0.000000 2.433348 2.435222 2.434448 5.650510 5.345849 3.719622 2.450324 0.000000 3.724186 3.026552 2.966256 4.251163 4.357742 2.417880 1.418462 1.410548 0.000000 5.072535 5.033763 5.042345 5.218263 2.874860 2.505725 1.423647 2.825064 2.454925 0.000000 8.581034 7.549978 7.475954 2.460113 2.416549 2.471727 3.841382 6.190284 4.860309 4.560571 0.000000 2.787937 3.510376 3.566944 6.601517 5.313626 4.264267 2.846903 1.413012 2.456788 2.461427 6.669768 0.000000 7.394210 6.604709 6.551447 3.052203 1.269852 1.392645 2.524187 4.964282 3.752884 3.060813 1.514371 5.269125 0.000000 4.198987 4.680840 4.727155 6.398980 4.234329 3.771839 2.446455 2.428707 2.814254 1.409533 5.956839 1.411403 4.465438 0.000000 1.410540 1.425369 1.423949 6.365139 6.761534 4.914230 3.809896 1.501429 2.498765 4.326125 7.334305 2.535498 6.248008 3.816481 0.000000 8.760274 7.482780 7.380710 1.429346 3.744585 3.002662 4.410314 6.495977 5.091364 5.430304 1.414087 7.233584 2.629734 6.758886 7.417973 0.000000 9.854330 8.899691 8.838441 3.726528 2.789987 3.742484 5.011912 7.434247 6.160280 5.464734 1.422252 7.757284 2.495752 6.872009 8.654889 2.403802 0.000000 10.071378 8.694867 8.586087 2.401387 4.902687 4.403781 5.811174 7.855395 6.445820 6.814759 2.487372 8.629707 3.916455 8.154811 8.705787 1.401321 2.823715 0.000000 11.052982 9.960324 9.887656 4.209620 4.197219 4.940131 6.284254 8.659707 7.331444 6.840199 2.472010 9.080498 3.815953 8.249599 9.798625 2.781088 1.407669 2.446672 0.000000 11.154246 9.872809 9.779156 3.697823 5.078196 5.209563 6.623625 8.847654 7.457002 7.425954 2.865943 9.470311 4.376424 8.819039 9.824815 2.415950 2.446302 1.412287 1.415606 0.000000 4.076496 2.903450 2.784423 3.676344 4.875877 2.630286 2.185764 2.174926 1.096606 3.451714 4.836049 3.445998 4.020814 3.910826 2.690551 4.754505 6.224854 6.019174 7.253409 7.169406 0.000000 6.211729 5.077493 4.982190 1.870555 3.224358 1.025480 2.084207 3.941898 2.534339 3.391618 2.557047 4.770383 2.062323 4.530662 4.890645 2.558298 3.965702 3.914875 4.959489 4.942611 2.293979 0.000000 6.138619 6.090010 6.099696 5.436692 2.155451 2.751275 2.175262 3.915931 3.438963 1.090919 4.265998 3.453965 2.769879 2.185999 5.416857 5.358874 4.920579 6.682041 6.326434 7.092871 4.348051 3.759413 0.000000 2.425975 3.751766 3.840175 7.655283 6.327614 5.357191 3.940080 2.180275 3.446248 3.453338 7.759782 1.093184 6.347773 2.185712 2.758095 8.321556 8.829455 9.715906 10.162356 10.563478 4.345915 5.841602 4.361352 0.000000 4.838751 5.583871 5.649945 7.354532 4.664010 4.662663 3.434669 3.422250 3.909023 2.163683 6.657770 2.170652 5.143689 1.094778 4.702027 7.589415 7.419307 8.968051 8.821715 9.518579 5.005601 5.501674 2.508582 2.513678 0.000000 9.951837 9.181274 9.139019 4.599596 2.368501 3.993716 5.070338 7.519736 6.357615 5.231045 2.147307 7.641451 2.610490 6.602062 8.846466 3.385654 1.094853 3.918173 2.191527 3.450234 6.603163 4.462717 4.502849 8.676058 7.002244 0.000000 10.324421 8.820191 8.695612 2.590680 5.866481 5.045743 6.402673 8.238971 6.835897 7.530870 3.461046 9.146913 4.790051 8.815404 8.928752 2.161622 3.916684 1.093507 3.451939 2.197890 6.249601 4.376714 7.515660 10.214675 9.694545 5.010784 0.000000 12.008445 10.972655 10.908210 5.303882 4.818602 5.887460 7.180742 9.595139 8.299911 7.600124 3.457034 9.922955 4.666130 9.000561 10.785054 3.875357 2.170446 3.439094 1.094287 2.180422 8.283859 5.992877 6.973987 10.991056 9.482416 2.528169 4.363217 0.000000 12.170392 10.827290 10.729027 4.571993 6.144191 6.284867 7.701927 9.892402 8.493550 8.520389 3.960541 10.548652 5.470695 9.912648 10.823822 3.410182 3.441081 2.172570 2.186097 1.094602 8.149312 5.965272 8.180107 11.641746 10.612100 4.363440 2.533911 2.521061 0.000000 C14H9F4NO 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 0 274.1495127999998 AuxInfo=1/0/N:19,20,14,12,10,17,18,9,8,7,11,16,13,15,4,1,2,3,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFFO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s7s8;s7;;s8;s5s6s11;s10s12;s1s2s3s8;s4s11;s11;s16;s17;s18s19;s9;s6;s10;s12;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7859138 0.1391426 0.1209630 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= 9591 NPrTT= 50533 LenC2= 7941 LenP2D= 25852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1066.71017330752 -1066.49000733258 0.220165974934 -1066.92023747285 -0.430230140268 -1066.93442415350 -0.014186680645 -1067.04744452758 -0.113020374086 -1067.05758834648 -0.010143818900 -1067.05870297792 -0.001114631440 -1067.05885239209 -0.000149414166 -1067.05887089348 -0.000018501386 -1067.05894914325 -0.000078249773 -1067.05894890848 0.000000234764 -1067.05894945421 -0.000000545721 -1067.05894955758 -0.000000103370 -1067.05894957107 -0.000000013498 -1067.05894957139 -0.000000000315 -1067.05894957143 -0.000000000044 -1067.05894957142 0.000000000014 -1067.05894957 17 1.062137478570e+03 -5.396393136213e+03 1.821769937502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184746. 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= 23871 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= 1.17D-14 1.11D-09 XBig12= 6.14D+02 1.54D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.32D+02 2.67D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 7.22D-01 7.93D-02. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 4.04D-04 2.11D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 1.31D-07 3.93D-05. 20 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 1.01D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 1.71D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.53D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.306 13.158 172.074 -0.380 0.200 69.138 470.656 1.455 390.643 -0.972 0.860 106.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.300S 2017-12-12T00:32:48.000+01:00 -24.31291 -24.30752 -24.30006 -24.29892 -18.75811 -14.06063 -10.15263 -10.03300 -10.02332 -9.97975 -9.95744 -9.95240 -9.94552 -9.94490 -9.93881 -9.93796 -9.93622 -9.93144 -9.92863 -9.92336 -1.18674 -1.13768 -1.11342 -1.10488 -0.97343 -0.88458 -0.81837 -0.80619 -0.73691 -0.72428 -0.71046 -0.70206 -0.64359 -0.62236 -0.58737 -0.58259 -0.57941 -0.55285 -0.52415 -0.52158 -0.51296 -0.50806 -0.48618 -0.46815 -0.45802 -0.45398 -0.43183 -0.42935 -0.42388 -0.41385 -0.40686 -0.40219 -0.38902 -0.38692 -0.38225 -0.37356 -0.36644 -0.36022 -0.35895 -0.35395 -0.35245 -0.34568 -0.34189 -0.33881 -0.33147 -0.32764 -0.29521 -0.25958 -0.25446 -0.25354 -0.22999 -0.21990 -0.10460 -0.07760 -0.06705 -0.05394 -0.00848 0.00266 0.03158 0.04264 0.04919 0.07420 0.08571 0.08644 0.10540 0.10874 0.11216 0.11688 0.12726 0.13668 0.14262 0.15266 0.15928 0.16659 0.17639 0.19205 0.20538 0.21031 0.22229 0.22804 0.23144 0.24042 0.24868 0.24993 0.25796 0.26705 0.27203 0.27846 0.29519 0.29824 0.30029 0.30561 0.30872 0.31798 0.32166 0.33644 0.34271 0.34364 0.35436 0.36187 0.36493 0.36860 0.37197 0.37538 0.37620 0.38631 0.38895 0.39268 0.40403 0.42152 0.42196 0.43026 0.43375 0.44473 0.44962 0.47015 0.47770 0.49348 0.50511 0.51400 0.54551 0.55832 0.58437 0.59073 0.59427 0.59720 0.60371 0.60990 0.63235 0.65477 0.67689 0.69498 0.69883 0.76072 0.76871 0.77129 0.77339 0.79049 0.80715 0.86034 0.86748 0.87226 0.88141 0.88175 0.90572 0.91197 0.92357 0.93834 0.95331 0.96342 0.96595 0.99841 1.01266 1.02761 1.03723 1.03999 1.04580 1.06635 1.08522 1.09485 1.11647 1.12628 1.13832 1.15811 1.18480 1.22209 1.23479 1.28453 1.32573 1.34660 1.41891 1.43999 1.47396 1.71590 1.76239 1.86466 1.89921 2.19114 22.20731 22.27680 22.40855 22.47161 22.52866 22.53688 22.54602 22.55334 22.62793 22.62960 22.64232 22.68504 22.73959 22.75630 31.49993 41.54655 52.89676 52.93753 52.95127 53.06340 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 N C C C C C C C C C C C C C C H H H H H H H H H -0.162470 -0.167995 -0.168725 -0.226670 -0.269725 -0.495694 0.521996 0.347937 -0.552948 -0.343903 0.051985 -0.403388 0.169729 -0.192842 0.247613 0.237266 -0.292746 -0.346360 -0.235866 -0.191184 0.258260 0.356105 0.318604 0.267482 0.237556 0.287124 0.263179 0.241706 0.243974 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 19 20 F F F F O N C C C C C C C C C C C C C C -0.162470 -0.167995 -0.168725 -0.226670 -0.269725 -0.139589 0.521996 0.347937 -0.294688 -0.025298 0.051985 -0.135906 0.169729 0.044714 0.247613 0.237266 -0.005622 -0.083181 0.005840 0.052790 0.00000 -2.06394443e+00 1.73287580e-02 -5.11137257e-03 2.78305881e+02 1.31580571e+01 1.72074055e+02 -3.80215666e-01 1.99542402e-01 6.91379520e+01 -14.7725 -0.0009 -0.0001 0.0007 2.4540 2.7102 5.2160 22.5511 45.4691 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 -14.3716 22.0858 45.3396 61.4169 74.5851 128.4617 140.1653 144.6784 206.1950 232.7457 252.8884 274.3416 302.9256 309.6499 335.9353 361.7535 396.9564 428.8941 438.0503 486.3213 504.6051 512.3481 513.7588 525.1713 579.1947 610.7178 622.4726 650.3266 667.8319 695.4940 704.7281 731.9988 759.8584 778.4893 781.5139 816.6921 864.5882 873.4115 876.8031 892.9010 940.4361 968.6363 982.3602 983.6660 1004.7727 1007.3296 1010.0858 1027.2320 1054.5064 1073.1580 1106.6940 1115.7018 1155.2212 1171.9252 1187.6921 1220.7138 1246.9719 1271.1615 1310.6657 1320.0976 1382.7170 1389.1164 1424.5636 1435.6635 1463.5062 1487.8107 1541.4521 1568.4024 1599.7294 1615.1710 1619.7234 1630.7291 3133.7173 3146.6913 3151.1608 3158.4894 3171.5109 3179.8354 3183.5798 3199.6141 3479.8865 15.6969 7.3310 5.9278 8.8668 6.9999 6.4986 5.6687 9.3340 8.4439 5.2296 8.1686 4.5474 6.6726 9.2984 10.2197 9.8476 8.3874 4.2006 4.3675 4.4171 7.7867 9.7709 4.0943 9.1090 7.3876 10.9153 5.7607 6.8351 4.3298 2.1116 8.4206 1.6403 1.9816 1.4438 7.1108 1.3654 6.1608 7.7845 1.4086 1.6368 1.4097 1.3519 9.0571 6.1578 1.3337 5.9857 1.3247 2.4754 4.2362 3.4884 1.7184 1.8389 2.0231 1.2216 1.0917 2.3376 1.8627 1.8069 2.3452 1.9325 8.2427 5.8016 3.5147 2.6127 2.5634 2.8871 2.4830 5.3358 8.2792 4.6503 5.2381 4.3604 1.0926 1.0865 1.0890 1.0908 1.0956 1.0953 1.0998 1.0955 1.0777 0.0019 0.0021 0.0072 0.0197 0.0229 0.0632 0.0656 0.1151 0.2115 0.1669 0.3078 0.2016 0.3608 0.5253 0.6795 0.7593 0.7787 0.4553 0.4938 0.6155 1.1682 1.5112 0.6367 1.4802 1.4602 2.3986 1.3151 1.7032 1.1378 0.6018 2.4640 0.5178 0.6741 0.5155 2.5588 0.5366 2.7134 3.4988 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