Gaussian 09 GINC-KIMIK2033 CBGUSER 000278030 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.1679095999998 0 1 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20151.inp" -scrdir="/scratch/" chk=000278030.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 000278030 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 19 19 19 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 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 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 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 13 21 9 13 23 12 21 29 9 10 14 12 11 15 13 17 16 18 24 19 25 18 26 20 28 27 20 30 31 22 1.3398 1.3403 1.3332 1.2166 1.2055 1.4072 1.4278 1.024 1.4448 1.3894 1.0216 1.4191 1.4663 1.4097 1.4289 1.4102 1.4119 1.4734 1.4095 1.3951 1.3886 1.0938 1.3903 1.0906 1.4016 1.0934 1.3889 1.0951 1.09 1.4055 1.0913 1.0891 1.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 13 12 12 21 9 9 10 6 6 8 8 8 11 10 10 13 7 7 9 4 4 6 8 8 18 10 10 19 12 12 18 11 11 20 14 14 16 15 15 20 17 17 19 5 5 7 1 1 1 2 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 23 23 21 29 29 10 14 14 8 12 12 11 15 15 13 17 17 9 16 16 6 11 11 18 24 24 19 25 25 18 26 26 20 28 28 16 27 27 20 30 30 19 31 31 7 22 22 2 3 21 3 21 21 123.5674 119.5226 116.721 121.6675 116.0052 122.0799 119.4964 118.8526 121.65 119.713 121.0789 119.2045 119.6059 121.9737 118.4197 121.3153 120.6462 118.0359 119.745 119.9273 120.3255 116.626 127.108 116.2659 121.3339 119.0854 119.5798 120.5858 119.6918 119.7224 119.9698 120.0372 119.9903 120.0753 118.8729 121.0517 120.2136 120.3315 119.4549 120.6114 119.8948 119.4938 119.6615 120.3825 119.956 125.96 120.1406 113.8984 104.7265 105.1542 114.5942 105.1205 114.372 111.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 23 23 9 9 23 23 21 21 29 29 12 12 29 29 10 10 14 14 9 9 14 14 9 9 10 10 6 6 8 8 8 8 15 15 8 8 11 11 10 10 17 17 10 10 13 13 7 7 9 9 8 8 24 24 10 10 25 25 12 12 26 26 11 11 28 28 15 15 30 30 5 5 5 7 7 7 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 9 9 9 9 13 13 13 13 12 12 12 12 21 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 8 12 8 12 4 11 4 11 9 16 9 16 5 22 5 22 6 12 6 12 11 15 11 15 18 24 18 24 7 16 7 16 13 17 13 17 19 25 19 25 4 6 4 6 20 28 20 28 18 26 18 26 16 27 16 27 20 30 20 30 14 27 14 27 19 31 19 31 17 31 17 31 1 2 3 1 2 3 1.3404 -177.9706 -173.4934 7.1955 -179.7394 0.3849 -4.772 175.3524 -127.9741 52.5571 57.6283 -121.8405 0.7331 -179.6349 174.7894 -5.5786 -1.9193 177.4048 177.7423 -2.9337 0.784 -178.8905 -178.8678 1.4578 0.4626 -179.2063 -179.8835 0.4477 3.6631 -176.8702 -175.6514 3.8153 0.9757 -179.6216 -179.3383 0.0644 179.6095 -0.4201 -0.0686 179.9018 178.5969 -1.5425 -0.8209 179.0397 0.0157 -179.9208 179.4376 -0.4989 177.2984 -3.2876 -2.1672 177.2467 1.2189 -178.8615 -179.1139 0.8058 -0.0069 179.9824 -179.9772 0.0121 -0.3555 179.7242 -179.7697 0.31 -0.0921 179.9807 179.843 -0.0842 0.0883 -179.9842 -179.901 0.0265 121.0323 -118.0185 1.4047 -58.6232 62.326 -178.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9538 LenP2D= 31142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00304 0.01283 0.01465 0.01484 0.01536 0.01602 0.01628 0.01685 0.01716 0.01753 0.01772 0.01819 0.02001 0.02038 0.02050 0.02081 0.02089 0.02108 0.02116 0.02129 0.02140 0.02167 0.02172 0.03083 0.04834 0.10315 0.11043 0.15058 0.15727 0.15893 0.15997 0.16000 0.16000 0.16001 0.16016 0.16047 0.19890 0.21528 0.22001 0.22172 0.22565 0.23199 0.23591 0.23848 0.24519 0.24845 0.24900 0.24952 0.25108 0.25433 0.26222 0.26411 0.29057 0.34127 0.34235 0.34370 0.34445 0.34667 0.34731 0.34809 0.34923 0.35423 0.36065 0.36667 0.38596 0.39141 0.39636 0.40418 0.41063 0.42381 0.42996 0.43469 0.43733 0.44071 0.44475 0.44706 0.45059 0.45914 0.46203 0.46945 0.47598 0.47870 0.52398 0.53145 0.91063 1.01003 RFO step: Lambda=-1.83427170D-07. 1 2 3 0.00167798 0.00000258 0.00000000 0.00000214 0.00000031 0.00000031 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.70855 2.65165 2.64534 2.39634 2.37121 2.65122 2.66399 1.93654 2.71252 2.61250 1.93950 2.70232 2.78718 2.68446 2.69929 2.70629 2.69231 2.80174 2.68037 2.66155 2.65624 2.06629 2.65579 2.06710 2.67011 2.06365 2.65300 2.06875 2.06723 2.68340 2.07015 2.06877 2.94451 2.19547 2.09384 1.98792 2.18484 2.05892 2.03310 2.06872 2.05930 2.15514 2.08548 2.09802 2.09968 2.08806 2.14007 2.05502 2.11833 2.11041 2.05427 2.06299 2.12096 2.09883 2.09095 2.18349 2.00866 2.11843 2.09002 2.07471 2.11247 2.09802 2.07269 2.08570 2.09027 2.10721 2.09980 2.05552 2.12786 2.10184 2.09541 2.08579 2.10489 2.08680 2.09150 2.08378 2.10144 2.09796 2.23031 2.08525 1.96762 1.86122 1.86435 1.96447 1.88216 1.94326 1.94356 0.04360 -3.09472 -2.97353 0.17133 -3.12474 0.00397 -0.10104 3.02767 -2.55029 0.62189 0.71654 -2.39446 0.05564 -3.08591 3.07365 -0.06790 -0.05346 3.08486 3.08210 -0.06276 0.01820 -3.11458 -3.11701 0.03339 0.00713 -3.12621 -3.14082 0.00903 0.10384 -3.06794 -3.03447 0.07694 0.02974 -3.13293 -3.12024 0.00028 3.13175 -0.00659 -0.00119 -3.13953 3.08731 -0.04062 -0.03386 3.12139 0.00122 -3.13621 3.12250 -0.01494 3.07669 -0.06670 -0.03370 3.10610 0.03564 -3.12432 -3.11414 0.00909 0.00062 -3.14057 3.13900 -0.00219 -0.02216 3.13770 3.12124 -0.00209 -0.00181 3.14100 3.13544 -0.00492 0.00091 3.14128 -3.14109 -0.00072 3.12182 -1.07252 1.02875 -0.01981 2.06904 -2.11288 0.00003 -0.00003 -0.00002 -0.00012 0.00000 -0.00002 0.00011 0.00000 0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 -0.00012 0.00003 0.00002 -0.00010 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00019 -0.00005 0.00002 -0.00010 0.00010 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00023 0.00006 0.00002 -0.00008 -0.00008 0.00001 0.00007 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00014 -0.00013 0.00000 0.00001 0.00009 -0.00011 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00014 -0.00016 -0.00006 0.00002 0.00001 0.00008 -0.00014 0.00010 -0.00002 -0.00004 -0.00010 -0.00013 0.00030 -0.00015 0.00038 -0.00007 0.00173 0.00168 0.00167 0.00162 0.00068 0.00119 0.00074 0.00125 0.00011 0.00014 0.00000 0.00003 -0.00003 -0.00010 0.00009 0.00002 -0.00002 -0.00004 -0.00013 -0.00016 -0.00003 0.00002 -0.00005 -0.00001 -0.00015 -0.00010 -0.00008 -0.00003 0.00008 0.00006 0.00001 -0.00001 -0.00025 0.00023 -0.00029 0.00019 0.00003 0.00001 0.00008 0.00006 0.00003 0.00014 -0.00003 0.00008 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 0.00002 0.00004 0.00000 -0.00007 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00132 -0.00149 -0.00142 -0.00178 -0.00195 -0.00188 0.00007 -0.00018 -0.00018 -0.00015 -0.00006 -0.00004 0.00026 -0.00001 0.00017 0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00010 0.00001 0.00006 -0.00001 0.00003 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0.00012 -0.00001 0.00047 0.00033 0.00303 0.00268 0.00269 0.00234 0.00088 0.00093 0.00118 0.00123 0.00011 0.00002 0.00025 0.00015 0.00007 0.00015 -0.00007 0.00000 -0.00016 -0.00014 -0.00002 0.00000 -0.00046 -0.00012 -0.00036 -0.00002 -0.00023 -0.00008 -0.00030 -0.00015 0.00005 0.00003 0.00013 0.00011 0.00006 0.00020 -0.00009 0.00005 0.00008 -0.00001 0.00023 0.00014 0.00026 0.00041 -0.00010 0.00005 0.00004 0.00012 0.00002 0.00010 -0.00003 0.00000 -0.00001 0.00002 0.00009 0.00001 -0.00006 -0.00014 0.00002 -0.00003 0.00012 0.00006 -0.00005 0.00001 -0.00007 -0.00002 0.00004 -0.00017 0.00015 -0.00001 -0.00021 0.00011 2.70859 2.65147 2.64535 2.39614 2.37117 2.65108 2.66434 1.93656 2.71273 2.61246 1.93946 2.70236 2.78721 2.68452 2.69920 2.70631 2.69239 2.80177 2.68043 2.66147 2.65627 2.06628 2.65577 2.06710 2.67017 2.06371 2.65300 2.06875 2.06723 2.68345 2.07016 2.06877 2.94491 2.19554 2.09384 1.98789 2.18441 2.05892 2.03356 2.06864 2.05932 2.15521 2.08556 2.09799 2.09963 2.08810 2.14009 2.05497 2.11844 2.11041 2.05415 2.06329 2.12062 2.09888 2.09097 2.18368 2.00846 2.11845 2.08998 2.07473 2.11251 2.09799 2.07268 2.08577 2.09024 2.10717 2.09983 2.05555 2.12780 2.10174 2.09550 2.08581 2.10489 2.08681 2.09149 2.08375 2.10147 2.09796 2.23017 2.08565 1.96737 1.86124 1.86429 1.96423 1.88236 1.94316 1.94375 0.04346 -3.09477 -2.97403 0.17092 -3.12461 0.00396 -0.10058 3.02800 -2.54727 0.62457 0.71923 -2.39212 0.05652 -3.08498 3.07484 -0.06667 -0.05335 3.08488 3.08235 -0.06261 0.01827 -3.11444 -3.11708 0.03340 0.00697 -3.12635 -3.14083 0.00903 0.10338 -3.06807 -3.03483 0.07691 0.02951 -3.13301 -3.12054 0.00013 3.13180 -0.00656 -0.00107 -3.13942 3.08737 -0.04042 -0.03395 3.12145 0.00131 -3.13622 3.12273 -0.01480 3.07694 -0.06629 -0.03380 3.10616 0.03567 -3.12420 -3.11412 0.00919 0.00059 -3.14057 3.13899 -0.00217 -0.02206 3.13771 3.12118 -0.00223 -0.00179 3.14097 3.13556 -0.00486 0.00086 3.14129 -3.14116 -0.00074 3.12186 -1.07269 1.02890 -0.01981 2.06882 -2.11277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.009897 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515808e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 13 21 9 13 23 12 21 29 9 10 14 12 11 15 13 17 16 18 24 19 25 18 26 20 28 27 20 30 31 22 1.4333 1.4032 1.3999 1.2681 1.2548 1.403 1.4097 1.0248 1.4354 1.3825 1.0263 1.43 1.4749 1.4206 1.4284 1.4321 1.4247 1.4826 1.4184 1.4084 1.4056 1.0934 1.4054 1.0939 1.413 1.092 1.4039 1.0947 1.0939 1.42 1.0955 1.0947 1.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 13 12 12 21 9 9 10 6 6 8 8 8 11 10 10 13 7 7 9 4 4 6 8 8 18 10 10 19 12 12 18 11 11 20 14 14 16 15 15 20 17 17 19 5 5 7 1 1 1 2 2 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 23 23 21 29 29 10 14 14 8 12 12 11 15 15 13 17 17 9 16 16 6 11 11 18 24 24 19 25 25 18 26 26 20 28 28 16 27 27 20 30 30 19 31 31 7 22 22 2 3 21 3 21 21 125.7913 119.9682 113.8993 125.182 117.9675 116.4881 118.5291 117.9893 123.4806 119.4893 120.2077 120.3028 119.637 122.617 117.7442 121.3713 120.9174 117.7009 118.2006 121.5221 120.254 119.8027 125.105 115.0877 121.3771 119.7494 118.8719 121.0355 120.2079 118.7564 119.5021 119.7635 120.7344 120.3099 117.7726 121.9171 120.4268 120.0579 119.5071 120.6012 119.5646 119.8343 119.3919 120.4037 120.2043 127.7873 119.4762 112.7365 106.6399 106.8195 112.556 107.8399 111.3406 111.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 23 23 9 9 23 23 21 21 29 29 12 12 29 29 10 10 14 14 9 9 14 14 9 9 10 10 6 6 8 8 8 8 15 15 8 8 11 11 10 10 17 17 10 10 13 13 7 7 9 9 8 8 24 24 10 10 25 25 12 12 26 26 11 11 28 28 15 15 30 30 5 5 5 7 7 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 9 9 9 9 13 13 13 13 12 12 12 12 21 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 8 12 8 12 4 11 4 11 9 16 9 16 5 22 5 22 6 12 6 12 11 15 11 15 18 24 18 24 7 16 7 16 13 17 13 17 19 25 19 25 4 6 4 6 20 28 20 28 18 26 18 26 16 27 16 27 20 30 20 30 14 27 14 27 19 31 19 31 17 31 17 31 1 2 3 1 2 2.4984 -177.3147 -170.3706 9.8164 -179.0341 0.2277 -5.7894 173.4725 -146.121 35.6316 41.0546 -137.1927 3.1879 -176.8097 176.1075 -3.8902 -3.0633 176.7496 176.5912 -3.5959 1.0429 -178.4524 -178.5913 1.9134 0.4084 -179.1188 -179.9556 0.5172 5.9493 -175.7803 -173.8622 4.4082 1.7038 -179.5036 -178.7764 0.0162 179.436 -0.3774 -0.0684 -179.8818 176.8898 -2.3272 -1.9403 178.8427 0.0702 -179.6915 178.9058 -0.8559 176.2811 -3.8215 -1.9308 177.9667 2.0419 -179.0102 -178.4269 0.521 0.0353 -179.9415 179.8513 -0.1254 -1.2694 179.7769 178.8342 -0.1195 -0.1039 179.9663 179.6477 -0.2821 0.0521 179.9821 -179.9711 -0.0412 178.8674 -61.4509 58.9432 -1.1348 118.547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122359 0.000000 2.122853 2.122702 0.000000 5.865699 7.145171 7.580350 0.000000 3.365166 3.345427 2.676127 6.572105 0.000000 4.661477 5.525657 6.014648 2.252882 4.588288 0.000000 2.949645 2.975423 3.630620 4.926233 2.313122 2.873631 0.000000 6.417429 6.728670 7.205802 4.112075 5.033517 2.444073 3.776469 0.000000 5.013091 5.432893 5.934763 3.560347 4.022045 1.407168 2.485497 1.419092 0.000000 7.358915 7.902777 8.377375 3.657171 6.324935 2.839328 4.975676 1.466262 2.492539 0.000000 7.106023 7.944789 8.417947 2.411163 6.690332 2.463969 5.165664 2.486253 2.861706 1.410159 0.000000 4.329223 4.344527 4.875241 4.721321 2.867042 2.469388 1.444770 2.456510 1.428918 3.797418 4.290054 0.000000 5.826717 6.856669 7.322509 1.216579 5.943465 1.427762 4.298107 2.900437 2.498071 2.513775 1.473360 3.799046 0.000000 7.088523 7.071074 7.516121 5.519366 5.103318 3.722374 4.241179 1.409704 2.435529 2.511257 3.782942 2.797317 4.309432 0.000000 8.740548 9.195438 9.661555 4.832156 7.463187 4.250996 6.255103 2.517151 3.794987 1.411942 2.424320 4.972527 3.789844 2.953798 0.000000 5.302269 4.904650 5.361591 5.975381 3.033284 3.738813 2.458607 2.827107 2.449713 4.293281 5.133132 1.395080 4.947498 2.418985 5.186259 0.000000 8.293379 9.245428 9.709742 2.882941 8.053258 3.746024 6.536167 3.785139 4.270952 2.449829 1.409523 5.699121 2.471797 4.960162 2.800776 6.516198 0.000000 6.624723 6.297805 6.718714 6.305182 4.257769 4.223890 3.742940 2.439517 2.817179 3.787126 4.925708 2.421655 5.149321 1.388566 4.342276 1.401630 6.202288 0.000000 9.711538 10.320188 10.785967 5.071919 8.686394 5.084697 7.407661 3.787119 4.926138 2.433941 2.790820 6.209615 4.263546 4.343796 1.390270 6.539057 2.415891 5.732203 0.000000 9.518812 10.348473 10.813691 4.270115 8.952984 4.888259 7.534642 4.290404 5.124562 2.824396 2.424464 6.521580 3.753807 5.185788 2.428619 7.116901 1.388920 6.539787 1.405472 0.000000 2.447770 2.445079 2.405785 5.907148 1.205468 3.972454 1.389377 4.833544 3.613217 6.072964 6.279834 2.474951 5.372645 5.129619 7.320607 3.059355 7.640383 4.412767 8.496746 8.643003 0.000000 1.339840 1.340251 1.333196 6.507735 2.408070 4.896137 2.478540 6.189868 4.862497 7.332427 7.336952 3.849669 6.225025 6.605873 8.647807 4.528449 8.634310 5.911395 9.753010 9.753085 1.565428 0.000000 3.742962 4.823300 5.273286 2.440985 4.247257 1.024024 2.527522 3.366668 2.109235 3.860591 3.382907 2.673434 2.098082 4.537868 5.271911 4.055917 4.559110 4.812639 6.076357 5.786387 3.483027 4.152894 0.000000 8.175990 8.148111 8.576334 6.164517 6.106013 4.603349 5.334627 2.163945 3.425092 2.726521 4.126995 3.891014 4.951085 1.093767 2.601629 3.407771 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4.959602 2.463634 2.816670 6.261069 4.298320 4.431671 1.405381 6.629149 2.438055 5.836260 0.000000 9.270462 10.854860 10.344424 4.282845 9.353552 4.888653 7.509300 4.337275 5.155261 2.862777 2.447999 6.560140 3.782061 5.274358 2.454235 7.195267 1.403905 6.636877 1.419995 0.000000 2.489093 2.447070 2.444631 6.030989 1.254793 4.059738 1.382475 4.939852 3.697791 6.185959 6.380523 2.501668 5.447682 5.210194 7.463087 3.053499 7.749235 4.446111 8.648282 8.781810 0.000000 1.433301 1.403192 1.399856 6.470800 2.434446 4.867585 2.450354 6.209225 4.857386 7.330919 7.297676 3.835909 6.155775 6.634272 8.677163 4.534187 8.588879 5.935056 9.773860 9.742442 1.558168 0.000000 3.639824 5.383055 4.647470 2.462720 4.505071 1.024773 2.476964 3.372620 2.110644 3.845519 3.346686 2.662294 2.051345 4.543675 5.268181 4.055826 4.523699 4.814242 6.071268 5.770143 3.568833 4.130452 0.000000 7.914140 8.448588 8.570009 6.281034 6.313177 4.619984 5.344328 2.180615 3.439796 2.790954 4.209470 3.911732 5.018856 1.093435 2.710848 3.428073 5.192865 2.157687 4.064449 5.142342 6.284487 7.721880 5.505349 0.000000 8.925439 9.860002 9.770219 5.861018 7.886475 4.917182 6.538517 2.785967 4.200803 2.189647 3.446054 5.187393 4.722883 2.713783 1.093865 5.136718 3.918026 4.067090 2.156566 3.435681 7.664453 8.982068 5.927252 2.035900 0.000000 4.976560 4.569038 5.186802 6.934860 2.490413 4.618535 2.715983 3.953196 3.448040 5.427136 6.229430 2.168702 5.918703 3.438461 6.338920 1.092035 7.633987 2.183148 7.710305 8.286527 2.805194 4.240139 4.762583 4.330606 6.150221 0.000000 7.188291 7.058125 7.531344 7.474877 4.821606 5.319498 4.648165 3.452082 3.918038 4.718597 5.954255 3.426498 6.252717 2.170895 5.086999 2.171575 7.191987 1.093929 6.481281 7.422485 5.138640 6.635049 5.891167 2.481548 4.516091 2.509888 0.000000 8.087890 9.960728 9.226423 2.514957 8.850765 4.035472 6.842816 4.670580 4.876140 3.453468 2.158090 6.272373 2.640271 5.965482 3.918578 7.272632 1.094737 7.134292 3.445815 2.189634 8.085979 8.759957 4.640975 6.220885 5.012327 8.309790 8.104325 0.000000 2.105781 3.476114 3.542747 4.464532 3.232985 2.666844 1.026340 4.090170 2.720748 5.072262 5.004649 2.120267 3.955760 4.783271 6.431379 3.301350 6.297863 4.483012 7.468031 7.418688 2.056767 2.498099 2.165888 5.856653 6.831467 3.600604 5.416298 6.540345 0.000000 10.503935 11.776978 11.483227 6.183233 9.976193 6.158680 8.385119 4.707996 5.936136 3.450980 3.912144 7.178994 5.393733 5.081184 2.166662 7.409388 3.430418 6.475264 1.095479 2.182713 9.607451 10.780836 7.149678 4.506824 2.472146 8.468892 6.985687 4.356725 8.484485 0.000000 10.195242 11.857609 11.294080 4.944951 10.410835 5.861305 8.541878 5.432013 6.221667 3.957498 3.442724 7.634528 4.655896 6.346913 3.444248 8.289660 2.173717 7.719130 2.186086 1.094743 9.816339 10.726867 6.690222 6.154267 4.333718 9.380760 8.482182 2.536770 8.404263 2.515741 0.000000 0.6133561 0.1415063 0.1187362 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9522 LenP2D= 31026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1134.75686599817 -1134.40848689861 0.348379099559 -1135.05729764903 -0.648810750425 -1135.09758740803 -0.040289758999 -1135.17561642126 -0.078029013228 -1135.18332064411 -0.007704222846 -1135.18434746894 -0.001026824834 -1135.18443444462 -0.000086975677 -1135.18446242238 -0.000027977762 -1135.18446466198 -0.000002239603 -1135.18462227385 -0.000157611862 -1135.18462264990 -0.000000376057 -1135.18462257442 0.000000075486 -1135.18462273557 -0.000000161154 -1135.18462274610 -0.000000010526 -1135.18462274641 -0.000000000315 -1135.18462274655 -0.000000000136 -1135.18462274654 0.000000000011 -1135.18462275 18 1.131286218736e+03 -6.094549928890e+03 2.111402493546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57963559e+00 -1.31507973e+00 -9.57515015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035213076 0.065310966 0.006736264 -0.015385479 -0.019145210 -0.070553959 -0.041477736 -0.019072051 0.048041969 0.010050781 0.074271152 0.004054206 -0.006122738 -0.046610737 0.053398136 0.008154457 -0.020877649 -0.000746577 0.007369584 0.000787669 0.001037306 0.006017553 -0.000246192 0.000457684 -0.009513105 0.007317558 -0.001707715 -0.007644353 -0.006590562 -0.000192766 -0.001662175 0.007089582 0.000113393 -0.000805396 0.007781023 -0.000016449 -0.022944459 -0.053704602 -0.004004873 0.008965025 -0.002436152 -0.000032332 -0.001828181 -0.007609814 -0.000070679 -0.008366177 -0.004568372 -0.000666079 -0.002536922 0.012240600 0.000117937 -0.003718376 -0.011620947 0.001216752 0.009518275 -0.006868569 0.000178861 0.009724962 0.004093226 0.000411135 0.005356070 0.043029454 -0.048709570 0.021783574 -0.024616765 0.012223763 0.001977356 0.002099141 0.000393768 -0.002100960 -0.001025961 -0.000154265 0.002296020 -0.001272377 -0.000097201 -0.000321672 0.001123608 -0.000936041 -0.000078304 -0.002752387 -0.000100692 -0.001643406 -0.000120406 -0.000001931 -0.005824836 0.004170761 -0.000553024 0.002152508 -0.002011284 0.000007563 0.003395034 0.001835299 0.000155416 0.074271152 0.019943639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.21300841455 -1135.21315970123 -0.000151286687 -1135.21315204631 0.000007654923 -1135.21316128601 -0.000009239704 -1135.21334862793 -0.000187341919 -1135.21334833933 0.000000288607 -1135.21334902806 -0.000000688735 -1135.21334912243 -0.000000094370 -1135.21334923363 -0.000000111202 -1135.21334923470 -0.000000001070 -1135.21334923483 -0.000000000131 -1135.21334923486 -0.000000000026 -1135.21334923485 0.000000000006 -1135.21334923 13 1.130045502199e+03 -6.059086657725e+03 2.094338048225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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0.85910 0.98219 0.86065 1.26999 1.07264 1.02075 0.39251 0.27509 0.31160 1.15915 0.83106 0.82387 0.76238 0.99372 0.97949 1.14797 0.20472 0.08309 0.46186 1.15913 0.83113 0.82086 0.75232 0.97898 1.04559 1.09690 0.14114 0.30074 0.37512 1.17427 0.81381 0.74777 0.45970 0.89771 0.92264 0.80806 -0.22358 -0.14780 0.22525 1.17430 0.81380 0.75454 0.39082 0.95014 0.82356 0.81974 -0.02486 0.04222 0.19434 1.17435 0.81374 0.75135 0.46900 0.91647 0.91772 0.76803 -0.12749 -0.19383 0.21204 1.17430 0.81380 0.74848 0.49562 0.91288 0.91041 0.79877 0.00059 -0.20574 0.23728 1.17428 0.81402 0.75332 0.31998 0.82931 0.90434 0.86619 -0.13886 -0.12829 0.21586 1.17450 0.81389 0.78804 0.23516 0.87565 0.87183 0.75082 0.26484 0.06697 0.17252 1.17435 0.81400 0.75006 0.57500 0.94358 0.91860 0.75773 0.14444 0.07950 0.23663 1.17435 0.81400 0.75034 0.55431 0.91396 0.94272 0.76434 0.03108 0.17654 0.24189 1.17436 0.81402 0.75413 0.57360 0.96252 0.90309 0.75336 0.13536 0.05263 0.22352 1.17439 0.81397 0.75533 0.57629 0.91329 0.96572 0.72965 0.03078 0.17264 0.21389 1.17437 0.81410 0.75027 0.55047 0.90784 0.94490 0.76529 -0.02642 0.13958 0.24618 1.17443 0.81408 0.75711 0.53818 0.93850 0.92326 0.73706 0.10987 0.00720 0.23588 1.17441 0.81413 0.75513 0.54244 0.94296 0.91532 0.74897 0.11031 -0.00519 0.23885 1.17445 0.81426 0.79223 0.23454 0.85595 0.85328 0.80653 0.12548 0.07299 0.13300 1.17493 0.81372 0.82113 0.35608 0.79789 0.77992 0.69476 0.10162 0.08814 0.07483 0.48806 0.18077 0.51759 0.25487 0.51812 0.25654 0.51004 0.20883 0.51434 0.24772 0.50890 0.21114 0.48411 0.16807 0.51516 0.25032 0.51468 0.24565 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 30 31 F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.180191 -0.134845 -0.132321 -0.247645 -0.177084 -0.447302 -0.501910 0.322166 0.061384 0.298626 0.113608 0.389841 -0.014200 -0.393904 -0.363537 -0.346597 -0.345946 -0.266577 -0.235577 -0.237331 0.137296 0.296969 0.331172 0.227540 0.225344 0.281129 0.237935 0.279960 0.347815 0.234515 0.239667 0.00000 1.76956513e+00 -1.31022495e+00 -7.62226988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4978 -3.3303 -1.9374 5.9223 -125.3216 -127.3559 -130.4081 -8.8821 5.1042 1.5555 2.3736 0.3393 -2.7129 -8.8821 5.1042 1.5555 216.1506 -79.4571 -15.5038 3.4491 -2.1927 -25.2308 -13.9986 10.1183 -13.7097 -8.9793 -7824.1575 -1968.8015 -251.9800 42.8574 77.7549 -41.7267 -27.3422 19.8670 -26.4209 -1627.7544 -1502.6203 -398.5757 30.6495 8.7671 3.7755 0 -1135.2133492 4.192E-9 4.38E-5 1.7647266,0.2522353,-2.0169619,-6.6036529,3.7948316,1.1564621 C01 [X(C15H9F3N2O2)] 1.7695651 -1.3102249 -0.762227 @ 0.000054419 0.000001006 -0.000020295 0.000037909 0.000001829 -0.000001712 0.000019938 0.000015401 -0.000018543 -0.000007291 -0.000118311 0.000005850 0.000057682 -0.000016476 0.000013267 -0.000093304 -0.000113527 -0.000001976 -0.000126343 0.000078423 -0.000015308 -0.000004664 -0.000009709 0.000013814 -0.000007953 0.000017672 0.000011676 -0.000020494 0.000010615 0.000003661 -0.000030282 -0.000039060 0.000008039 0.000076899 -0.000002697 -0.000021009 0.000115673 0.000227001 -0.000011099 0.000004832 -0.000012492 -0.000011801 0.000026526 -0.000005689 -0.000008784 -0.000015438 0.000030770 0.000006399 0.000003648 0.000009664 0.000007124 0.000003206 -0.000027024 -0.000008000 -0.000004536 -0.000022276 -0.000002139 0.000006909 0.000017989 0.000000294 -0.000010102 -0.000099879 0.000015064 -0.000118663 0.000056163 0.000041901 0.000010402 0.000014635 0.000007025 -0.000003433 0.000004423 -0.000006277 -0.000000947 0.000000611 -0.000005767 -0.000011213 -0.000002234 -0.000008340 -0.000007443 0.000000332 -0.000002603 0.000006919 -0.000002309 0.000002240 0.000030702 -0.000009394 0.000011009 0.000002342 -0.000002231 -0.000003892 0.000004101 -0.000003224 0.000000181 297.1679095999998 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278030 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1679095999998 0 1 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21209.inp" -scrdir="/scratch/" chk=000278030-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 000278030 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 19 19 19 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 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 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| 0.000232 0.000047 0.006394 0.001530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.755339e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.4898219820 238 564 238 78 78 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 31 31 31 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 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274892 0.000000 2.274883 2.265409 0.000000 5.729807 7.720063 6.849209 0.000000 3.642039 2.958501 2.938538 6.933368 0.000000 4.462661 6.042740 5.493725 2.317831 4.870181 0.000000 2.642853 3.420953 3.436947 4.898358 2.368876 2.816026 0.000000 6.169571 7.145107 7.005582 4.198981 5.314045 2.447129 3.772180 0.000000 4.767658 5.873070 5.643505 3.632137 4.272780 1.402967 2.457340 1.430009 0.000000 7.100367 8.354167 8.051532 3.721668 6.653985 2.826846 4.948861 1.474915 2.496993 0.000000 6.850850 8.431409 7.910051 2.443071 7.033187 2.440878 5.108129 2.513029 2.866190 1.432105 0.000000 4.051771 4.698941 4.744781 4.768970 2.984499 2.454632 1.435402 2.479223 1.428401 3.813525 4.293427 0.000000 5.595949 7.357434 6.687502 1.268088 6.252238 1.409722 4.216266 2.933568 2.503797 2.541603 1.482618 3.785630 0.000000 6.828784 7.388691 7.491097 5.614906 5.307100 3.727241 4.251512 1.420556 2.443278 2.550492 3.834537 2.818572 4.351780 0.000000 8.487976 9.648947 9.416033 4.886678 7.823892 4.250617 6.259507 2.543713 3.820118 1.424708 2.445479 5.019487 3.821596 3.026818 0.000000 5.034139 5.109869 5.470307 6.047434 3.028316 3.738998 2.481536 2.861167 2.459929 4.335243 5.168445 1.408433 4.961808 2.446198 5.266855 0.000000 8.041194 9.746937 9.142903 2.879768 8.423369 3.730832 6.479246 3.820650 4.284141 2.479944 1.418393 5.710702 2.482965 5.028312 2.824458 6.564621 0.000000 6.361880 6.513190 6.834753 6.393396 4.334960 4.226081 3.763243 2.464355 2.824239 3.834529 4.976290 2.437248 5.181392 1.405619 4.431855 1.412963 6.270888 0.000000 9.460932 10.803056 10.459126 5.109458 9.080091 5.088926 7.406815 3.828065 4.959602 2.463633 2.816669 6.261068 4.298320 4.431672 1.405381 6.629148 2.438055 5.836260 0.000000 9.270462 10.854859 10.344424 4.282845 9.353551 4.888653 7.509300 4.337274 5.155261 2.862776 2.447999 6.560139 3.782061 5.274359 2.454235 7.195266 1.403905 6.636876 1.419995 0.000000 2.489093 2.447070 2.444631 6.030989 1.254792 4.059738 1.382474 4.939852 3.697791 6.185959 6.380524 2.501669 5.447682 5.210194 7.463087 3.053499 7.749235 4.446112 8.648282 8.781810 0.000000 1.433300 1.403192 1.399856 6.470799 2.434446 4.867584 2.450354 6.209224 4.857385 7.330919 7.297676 3.835909 6.155774 6.634272 8.677163 4.534187 8.588878 5.935056 9.773860 9.742441 1.558168 0.000000 3.639825 5.383055 4.647471 2.462719 4.505071 1.024773 2.476966 3.372620 2.110644 3.845518 3.346686 2.662295 2.051345 4.543676 5.268181 4.055826 4.523699 4.814243 6.071267 5.770142 3.568834 4.130452 0.000000 7.914140 8.448587 8.570009 6.281033 6.313177 4.619984 5.344328 2.180615 3.439796 2.790954 4.209469 3.911732 5.018856 1.093435 2.710847 3.428073 5.192864 2.157687 4.064449 5.142341 6.284487 7.721880 5.505349 0.000000 8.925439 9.860001 9.770219 5.861017 7.886475 4.917182 6.538517 2.785967 4.200803 2.189647 3.446054 5.187392 4.722882 2.713783 1.093864 5.136717 3.918025 4.067089 2.156566 3.435680 7.664453 8.982068 5.927252 2.035900 0.000000 4.976561 4.569038 5.186803 6.934860 2.490414 4.618535 2.715983 3.953195 3.448040 5.427136 6.229430 2.168703 5.918703 3.438460 6.338920 1.092034 7.633986 2.183148 7.710304 8.286526 2.805195 4.240139 4.762583 4.330605 6.150221 0.000000 7.188292 7.058125 7.531345 7.474877 4.821606 5.319499 4.648166 3.452083 3.918038 4.718597 5.954255 3.426498 6.252718 2.170895 5.086999 2.171576 7.191987 1.093929 6.481281 7.422484 5.138641 6.635049 5.891168 2.481548 4.516090 2.509887 0.000000 8.087890 9.960728 9.226423 2.514957 8.850764 4.035472 6.842817 4.670580 4.876141 3.453468 2.158091 6.272373 2.640271 5.965483 3.918578 7.272632 1.094737 7.134292 3.445815 2.189634 8.085980 8.759956 4.640975 6.220885 5.012326 8.309790 8.104325 0.000000 2.105780 3.476113 3.542746 4.464532 3.232984 2.666844 1.026340 4.090170 2.720748 5.072263 5.004650 2.120268 3.955760 4.783271 6.431379 3.301351 6.297863 4.483012 7.468031 7.418688 2.056767 2.498098 2.165888 5.856654 6.831467 3.600605 5.416299 6.540345 0.000000 10.503935 11.776977 11.483226 6.183233 9.976192 6.158680 8.385119 4.707995 5.936135 3.450980 3.912144 7.178993 5.393733 5.081184 2.166662 7.409387 3.430418 6.475263 1.095479 2.182713 9.607451 10.780835 7.149677 4.506823 2.472145 8.468891 6.985686 4.356725 8.484485 0.000000 10.195241 11.857608 11.294080 4.944951 10.410834 5.861305 8.541878 5.432012 6.221666 3.957498 3.442723 7.634527 4.655896 6.346913 3.444248 8.289659 2.173717 7.719129 2.186086 1.094743 9.816339 10.726867 6.690221 6.154266 4.333717 9.380760 8.482182 2.536770 8.404263 2.515741 0.000000 C15H9F3N2O2 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 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,18,15,17,14,16,10,8,11,12,9,13,21,22,1,2,3,7,6,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:31FFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6s8;s8;s10;s7s9;s4s6s11;s8;s10;s12;s11;s14s16;s15;s17s19;s5s7;s1s2s3s21;s6;s14;s15;s16;s18;s17;s7;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6133561 0.1415063 0.1187362 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= 11325 NPrTT= 59829 LenC2= 9522 LenP2D= 31026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1134.76794049575 -1133.45233987784 1.315600617911 -1134.34486406696 -0.892524189112 -1135.09889908439 -0.754035017432 -1135.11331769094 -0.014418606557 -1135.20457301261 -0.091255321664 -1135.21140150603 -0.006828493426 -1135.21307842254 -0.001676916510 -1135.21318860173 -0.000110179183 -1135.21323205557 -0.000043453837 -1135.21332395124 -0.000091895678 -1135.21331752006 0.000006431186 -1135.21332516337 -0.000007643309 -1135.21332523412 -0.000000070758 -1135.21332532486 -0.000000090741 -1135.21332535141 -0.000000026542 -1135.21332535271 -0.000000001299 -1135.21332535285 -0.000000000149 -1135.21332535289 -0.000000000039 -1135.21332535 19 1.130045590037e+03 -6.059086902917e+03 2.094338165546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294772. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 7.61D+02 1.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 1.88D+02 2.06D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.02D+00 9.77D-02. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 8.47D-04 2.40D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 2.57D-07 3.05D-05. 27 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 3.49D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 5.08D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.898 23.154 214.689 5.909 -0.829 82.266 541.640 58.365 512.444 20.473 3.732 141.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.400S 2018-03-25T21:56:09.000+02:00 -24.33643 -24.33112 -24.33066 -18.79236 -18.75202 -14.09265 -14.07053 -10.17980 -10.06334 -10.02423 -9.99159 -9.98734 -9.95246 -9.95132 -9.94142 -9.93727 -9.93514 -9.93376 -9.93184 -9.93133 -9.92909 -9.92749 -1.21873 -1.14230 -1.14147 -1.00727 -0.97059 -0.91950 -0.88929 -0.81372 -0.79935 -0.74509 -0.72111 -0.71504 -0.69613 -0.68212 -0.62853 -0.61306 -0.60738 -0.58453 -0.57146 -0.55347 -0.54457 -0.54370 -0.53314 -0.52488 -0.49229 -0.49163 -0.45440 -0.44091 -0.43142 -0.42953 -0.42213 -0.41836 -0.41567 -0.41309 -0.41142 -0.40684 -0.40158 -0.39358 -0.38090 -0.37857 -0.37341 -0.37101 -0.36123 -0.35859 -0.35529 -0.35111 -0.33248 -0.32142 -0.30608 -0.29788 -0.27365 -0.25993 -0.24993 -0.23054 -0.22643 -0.21530 -0.10850 -0.09195 -0.08675 -0.05682 -0.02823 -0.00814 0.00246 0.01661 0.02383 0.06131 0.06552 0.07125 0.07819 0.08628 0.10698 0.11055 0.11600 0.12265 0.12698 0.13003 0.14507 0.14740 0.16874 0.17334 0.17605 0.18596 0.18911 0.19330 0.21309 0.21896 0.22537 0.22824 0.23408 0.23888 0.24653 0.25025 0.26103 0.26764 0.26908 0.27359 0.28038 0.29098 0.29794 0.30286 0.31050 0.31515 0.31928 0.33497 0.34001 0.34641 0.34939 0.35271 0.35631 0.36007 0.36075 0.37152 0.37541 0.38308 0.39043 0.39380 0.40241 0.40452 0.40785 0.42250 0.43644 0.44789 0.45333 0.46161 0.46451 0.48470 0.49678 0.50066 0.51267 0.52937 0.54431 0.55521 0.56078 0.58230 0.58787 0.59444 0.60905 0.61440 0.63217 0.64404 0.65477 0.67091 0.67210 0.68212 0.70949 0.71826 0.72583 0.73460 0.75284 0.77851 0.79383 0.80377 0.82205 0.83110 0.83530 0.84359 0.85473 0.86791 0.89373 0.90835 0.91755 0.93440 0.94251 0.95294 0.95680 0.96302 0.97310 0.99701 1.00220 1.01515 1.04352 1.06255 1.07171 1.09275 1.11543 1.12853 1.14784 1.16422 1.17588 1.18683 1.19628 1.21473 1.22841 1.25827 1.36581 1.39924 1.42926 1.44666 1.49155 1.63814 1.70406 1.76592 1.81401 2.10936 22.20076 22.26764 22.41561 22.43012 22.49228 22.54738 22.55889 22.56531 22.60699 22.64116 22.67243 22.68218 22.72336 22.75175 22.77782 31.45457 31.48166 41.50056 41.55769 52.87595 52.89017 53.01295 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 30 31 F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.180193 -0.134849 -0.132321 -0.247639 -0.177075 -0.447280 -0.501933 0.322243 0.061363 0.298539 0.113629 0.389899 -0.014236 -0.393932 -0.363493 -0.346669 -0.345937 -0.266575 -0.235578 -0.237325 0.137271 0.296993 0.331170 0.227543 0.225342 0.281142 0.237932 0.279967 0.347817 0.234519 0.239668 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 21 22 F F F O O N N C C C C C C C C C C C C C C C -0.180193 -0.134849 -0.132321 -0.247639 -0.177075 -0.116111 -0.154116 0.322243 0.061363 0.298539 0.113629 0.389899 -0.014236 -0.166390 -0.138151 -0.065527 -0.065970 -0.028643 -0.001059 0.002342 0.137271 0.296993 0.00000 -1.80964080e+00 1.27300634e+00 -7.30590600e-01 2.98897900e+02 2.31541404e+01 2.14689232e+02 5.90941825e+00 -8.29035446e-01 8.22660388e+01 -5.4936 -4.7974 -0.0008 -0.0006 -0.0002 2.8516 14.6472 29.1307 34.5208 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 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|A|A|A|A|A|A 14.6262 29.0977 34.5136 58.5633 92.4195 96.7671 144.7829 180.5021 197.3303 208.4783 241.7386 254.5529 277.4093 295.4698 325.9882 356.1088 379.9303 420.9149 423.3720 438.1903 460.5008 474.8822 487.9130 508.7713 543.2194 581.0534 588.7339 605.1963 625.2636 631.4832 664.7632 681.3374 694.6388 706.2679 732.6693 740.3668 770.0364 775.0393 794.5076 809.3497 857.4140 872.9063 888.7193 895.4169 910.8801 973.1329 982.0367 1009.0537 1009.5285 1030.8587 1040.8369 1053.4170 1083.6075 1096.3705 1111.7931 1146.1839 1179.1702 1197.5001 1215.7462 1255.0949 1274.1792 1281.7059 1301.5465 1326.3837 1370.5979 1390.8806 1414.7705 1430.4935 1458.3929 1474.2205 1499.5431 1511.8684 1566.1176 1600.9715 1609.9950 1621.5808 1632.7241 1656.3816 3135.7941 3149.0002 3152.8812 3162.0598 3171.4435 3174.5202 3191.7718 3482.1358 3509.0047 13.6410 10.5638 9.4557 9.0943 5.9188 4.5317 6.3019 8.1699 8.4875 7.8209 4.5083 6.4741 8.8043 10.1886 7.3923 6.0192 14.1949 3.6576 6.1066 14.1840 6.8759 4.8699 6.6466 8.9696 3.4606 7.1587 4.9135 4.4582 6.7529 1.6275 6.5150 2.1078 4.8669 9.6611 1.8402 2.2372 1.7694 3.4030 2.0542 2.7384 6.1039 4.5485 6.1743 1.5640 1.4709 1.3633 1.3705 1.3592 10.2142 3.1364 11.6743 3.9194 2.7691 2.6743 3.0998 1.7338 1.0758 1.4127 2.7319 1.7245 1.9832 2.6330 3.0088 2.4947 3.1568 8.2754 2.7393 2.9171 2.3863 3.0299 3.1582 2.0728 6.5470 6.4629 6.8266 6.6144 5.0071 9.8745 1.0860 1.0888 1.0880 1.0943 1.0963 1.0976 1.0970 1.0765 1.0759 0.0017 0.0053 0.0066 0.0184 0.0298 0.0250 0.0778 0.1568 0.1947 0.2003 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