Gaussian 09 GINC-KIMIK2021 CBGUSER 000238345 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.59900639999984 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31831.inp" -scrdir="/scratch/" chk=000238345.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 000238345 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 35 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 8 8 5 23 6 7 8 9 11 10 12 13 19 14 20 15 21 16 22 17 24 18 25 17 26 18 27 28 29 1.7893 1.347 1.3505 1.4346 0.9863 1.5203 1.5191 1.5762 1.4063 1.3992 1.4018 1.4025 1.3951 1.0934 1.3973 1.09 1.4003 1.0887 1.3974 1.094 1.3995 1.0893 1.399 1.0888 1.3966 1.0896 1.3982 1.0889 1.0892 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 4 4 4 6 6 7 5 5 9 5 5 10 1 1 1 2 2 3 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 23 6 7 8 7 8 8 9 11 11 10 12 12 2 3 5 3 5 5 13 19 19 14 20 20 15 21 21 16 22 22 17 24 24 18 25 25 17 26 26 18 27 27 15 28 28 16 29 29 111.2468 109.3884 105.3306 104.6223 113.0897 114.825 108.828 116.7833 123.7351 119.4514 120.6404 119.2895 120.0686 109.2132 108.8236 109.6941 102.2343 113.804 112.7622 120.398 119.4773 120.1218 119.761 120.559 119.6799 119.9537 121.7693 118.2765 119.8748 119.6377 120.4869 120.0011 119.9318 120.0665 120.2132 119.7864 120.0003 120.4369 119.5459 120.0171 120.0978 119.7981 120.1039 119.7447 120.0824 120.1725 119.984 119.9853 120.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 4 4 7 7 8 8 4 4 6 6 8 8 4 4 4 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 7 8 9 11 9 11 9 11 10 12 10 12 10 12 1 2 3 1 2 3 1 2 3 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 29 51.6414 173.4826 -71.8494 33.437 -148.5795 -83.6103 94.3732 150.6738 -31.3427 -156.5786 23.8689 -37.1678 143.2797 91.7037 -87.8488 -42.2139 -164.8925 79.2413 -162.128 75.1934 -40.6728 69.9739 -52.7047 -168.5709 179.3698 -0.0114 1.2955 -178.0856 -179.2526 0.52 -1.32 178.4526 -179.3752 0.7561 0.1738 -179.6949 179.586 -0.7058 0.0309 179.7391 -0.4358 179.8319 178.9414 -0.791 -0.1976 179.8156 179.6723 -0.3146 0.4957 -179.5246 -179.2847 0.6949 -0.2127 179.9509 -179.9184 0.2452 -0.3999 179.8387 179.3321 -0.4293 0.0165 179.9895 -179.9967 -0.0236 0.3712 -179.8676 -179.6084 0.1529 0.1895 -179.7835 -179.9747 0.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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= 9045 NPrTT= 46163 LenC2= 8272 LenP2D= 27320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.21D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00511 0.00822 0.01075 0.01464 0.01502 0.01992 0.02063 0.02082 0.02090 0.02096 0.02100 0.02106 0.02107 0.02110 0.02112 0.02114 0.02117 0.02119 0.02124 0.02130 0.02138 0.05793 0.07706 0.08547 0.08984 0.09668 0.15540 0.15836 0.15986 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16065 0.16550 0.16797 0.19473 0.20199 0.21901 0.22004 0.22011 0.22034 0.22478 0.23669 0.23899 0.25172 0.25594 0.25871 0.28772 0.30652 0.32620 0.33511 0.34442 0.34499 0.34836 0.34865 0.34898 0.34918 0.34934 0.34952 0.35295 0.36047 0.40692 0.41537 0.41702 0.41966 0.42455 0.44281 0.45392 0.45596 0.45848 0.45948 0.46182 0.46225 0.46897 0.49258 0.50486 0.54806 RFO step: Lambda=-9.08992213D-08. 1 2 0.00049399 0.00000021 0.00000030 0.00000024 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 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.49748 2.68337 2.70426 2.77969 1.87515 2.92462 2.90792 2.96152 2.68637 2.67618 2.67653 2.67344 2.66251 2.06945 2.66726 2.06951 2.67331 2.06442 2.66942 2.06469 2.67431 2.07028 2.67254 2.07023 2.66679 2.07029 2.67120 2.07050 2.07035 2.07081 1.89380 1.90686 1.86616 1.85149 1.94846 1.96791 1.91760 2.01327 2.19315 2.07677 2.09357 2.09969 2.08990 1.87566 1.86492 1.98775 1.84615 1.96320 1.91823 2.10647 2.07690 2.09979 2.09655 2.09490 2.09170 2.09711 2.11449 2.07158 2.09391 2.07899 2.11027 2.09631 2.08998 2.09689 2.09749 2.08926 2.09643 2.10489 2.08336 2.09494 2.10016 2.08810 2.09492 2.08482 2.09924 2.09913 2.08832 2.09679 2.09807 0.85698 2.96828 -1.26896 0.91797 -2.22220 -1.14245 2.00057 2.97205 -0.16811 -2.89760 0.25114 -0.81295 2.33579 1.38370 -1.75074 -0.98666 -3.12624 1.10497 -3.07308 1.07052 -0.98145 1.02456 -1.11502 3.11619 -3.13814 0.00991 0.00213 -3.13300 3.13836 -0.00210 -0.00176 3.14097 -3.12854 0.02151 0.00594 -3.12720 3.13599 -0.01314 0.00153 3.13559 -0.00105 -3.14010 3.13400 -0.00505 -0.00741 3.13869 3.12574 -0.01134 0.00031 -3.13915 3.14080 0.00134 -0.00758 3.13695 -3.14149 0.00303 -0.00042 -3.14124 3.13862 -0.00219 0.00138 -3.13759 3.13845 -0.00052 0.00079 -3.14158 3.14024 -0.00213 0.00612 -3.13810 -3.13842 0.00055 0.00004 0.00010 -0.00013 -0.00003 -0.00003 -0.00001 -0.00009 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 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 0.00000 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 0.00020 0.00013 0.00009 -0.00002 0.00004 -0.00002 -0.00013 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00010 0.00003 -0.00006 0.00009 -0.00016 0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00013 0.00005 -0.00009 -0.00002 0.00009 -0.00012 0.00008 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00026 -0.00009 -0.00009 -0.00021 -0.00047 -0.00035 -0.00062 -0.00032 -0.00058 0.00008 0.00014 0.00026 0.00032 0.00013 0.00019 0.00003 0.00002 0.00009 0.00004 0.00003 0.00010 0.00003 0.00003 0.00010 -0.00011 0.00001 0.00014 0.00026 0.00008 0.00013 -0.00019 -0.00014 0.00005 0.00006 -0.00001 -0.00001 -0.00006 -0.00012 0.00000 -0.00006 0.00001 -0.00003 -0.00011 -0.00015 0.00000 0.00002 0.00000 0.00002 0.00010 0.00006 0.00004 0.00001 0.00001 0.00002 0.00008 0.00008 -0.00011 -0.00007 -0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00009 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00009 0.00012 -0.00032 -0.00012 -0.00008 -0.00002 -0.00012 0.00020 -0.00004 0.00006 -0.00004 0.00007 0.00005 0.00000 0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00010 0.00001 -0.00003 0.00000 -0.00008 0.00006 0.00004 0.00010 -0.00007 -0.00003 0.00004 0.00000 -0.00004 -0.00003 0.00003 -0.00004 -0.00003 0.00006 0.00001 0.00000 0.00009 -0.00009 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 -0.00127 -0.00138 -0.00134 -0.00027 -0.00032 -0.00019 -0.00023 -0.00023 -0.00027 -0.00013 -0.00043 -0.00019 -0.00048 -0.00014 -0.00044 0.00005 0.00007 0.00007 0.00000 0.00003 0.00002 0.00003 0.00006 0.00005 0.00008 -0.00005 0.00012 -0.00001 -0.00005 0.00003 -0.00009 -0.00001 -0.00010 -0.00014 0.00019 0.00015 0.00010 0.00009 -0.00020 -0.00021 -0.00009 -0.00006 0.00004 0.00007 -0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00004 -0.00011 0.00007 0.00004 0.00008 0.00005 0.00003 0.00011 0.00000 0.00009 -0.00007 0.00000 -0.00009 -0.00002 0.00000 -0.00009 0.00006 -0.00002 0.00007 0.00000 0.00009 0.00002 0.00030 0.00025 -0.00024 -0.00014 -0.00004 -0.00004 -0.00025 0.00016 -0.00005 0.00007 -0.00008 0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00010 0.00000 -0.00005 0.00000 -0.00007 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00011 -0.00001 -0.00006 0.00000 -0.00010 0.00006 0.00010 -0.00005 -0.00005 0.00011 -0.00013 0.00002 -0.00012 0.00001 0.00004 -0.00015 0.00014 0.00005 0.00002 0.00011 -0.00012 -0.00002 0.00003 -0.00002 0.00002 -0.00011 0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 -0.00153 -0.00147 -0.00143 -0.00048 -0.00079 -0.00054 -0.00085 -0.00055 -0.00085 -0.00006 -0.00029 0.00007 -0.00016 -0.00001 -0.00024 0.00008 0.00009 0.00016 0.00004 0.00006 0.00013 0.00007 0.00008 0.00015 -0.00003 -0.00004 0.00026 0.00025 0.00003 0.00017 -0.00029 -0.00015 -0.00004 -0.00009 0.00018 0.00014 0.00004 -0.00004 -0.00019 -0.00027 -0.00008 -0.00009 -0.00006 -0.00008 -0.00006 -0.00002 -0.00002 0.00002 0.00013 0.00003 0.00000 -0.00010 0.00008 0.00006 0.00016 0.00014 -0.00008 0.00004 -0.00006 0.00006 -0.00006 -0.00001 -0.00009 -0.00004 0.00005 -0.00007 0.00015 0.00003 0.00005 0.00000 0.00006 0.00001 3.49778 2.68363 2.70402 2.77955 1.87511 2.92458 2.90766 2.96168 2.68632 2.67625 2.67645 2.67350 2.66255 2.06946 2.66726 2.06950 2.67321 2.06442 2.66937 2.06469 2.67424 2.07027 2.67250 2.07022 2.66681 2.07028 2.67121 2.07049 2.07033 2.07079 1.89384 1.90697 1.86616 1.85143 1.94846 1.96781 1.91766 2.01337 2.19310 2.07672 2.09368 2.09956 2.08992 1.87554 1.86493 1.98780 1.84600 1.96334 1.91828 2.10649 2.07701 2.09967 2.09654 2.09494 2.09168 2.09713 2.11439 2.07166 2.09390 2.07901 2.11026 2.09632 2.08992 2.09695 2.09749 2.08925 2.09643 2.10491 2.08333 2.09494 2.10015 2.08810 2.09494 2.08479 2.09930 2.09909 2.08834 2.09676 2.09808 0.85546 2.96681 -1.27039 0.91749 -2.22299 -1.14299 1.99972 2.97151 -0.16897 -2.89766 0.25085 -0.81288 2.33563 1.38369 -1.75098 -0.98658 -3.12615 1.10514 -3.07304 1.07058 -0.98132 1.02463 -1.11494 3.11634 -3.13816 0.00988 0.00239 -3.13276 3.13839 -0.00193 -0.00204 3.14082 -3.12859 0.02142 0.00612 -3.12706 3.13602 -0.01318 0.00134 3.13532 -0.00113 -3.14020 3.13394 -0.00513 -0.00747 3.13867 3.12573 -0.01133 0.00045 -3.13912 3.14080 0.00124 -0.00750 3.13701 -3.14134 0.00317 -0.00050 -3.14120 3.13856 -0.00213 0.00133 -3.13759 3.13836 -0.00056 0.00084 3.14154 3.14039 -0.00210 0.00616 -3.13810 -3.13835 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.002697 0.000494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209050e-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 1 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 8 8 5 23 6 7 8 9 11 10 12 13 19 14 20 15 21 16 22 17 24 18 25 17 26 18 27 28 29 1.8508 1.42 1.431 1.4709 0.9923 1.5476 1.5388 1.5672 1.4216 1.4162 1.4164 1.4147 1.4089 1.0951 1.4115 1.0951 1.4147 1.0924 1.4126 1.0926 1.4152 1.0955 1.4142 1.0955 1.4112 1.0955 1.4135 1.0957 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 4 4 4 6 6 7 5 5 9 5 5 10 1 1 1 2 2 3 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 23 6 7 8 7 8 8 9 11 11 10 12 12 2 3 5 3 5 5 13 19 19 14 20 20 15 21 21 16 22 22 17 24 24 18 25 25 17 26 26 18 27 27 15 28 28 16 29 29 108.5065 109.2551 106.9233 106.0823 111.6384 112.7528 109.8706 115.352 125.658 118.9899 119.9529 120.3035 119.7424 107.4674 106.8519 113.8899 105.7765 112.4833 109.9063 120.6919 118.9978 120.3092 120.1236 120.0292 119.8455 120.1558 121.1516 118.6926 119.9719 119.1171 120.9095 120.1098 119.747 120.1431 120.1772 119.7056 120.1166 120.6012 119.3677 120.031 120.3305 119.6391 120.0302 119.4513 120.2775 120.2712 119.6521 120.137 120.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 23 23 23 4 4 7 7 8 8 4 4 6 6 8 8 4 4 4 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 7 8 9 11 9 11 9 11 10 12 10 12 10 12 1 2 3 1 2 3 1 2 3 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 24 17 24 18 25 18 25 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 13 28 13 28 14 29 14 49.1015 170.0698 -72.706 52.5957 -127.3226 -65.4575 114.6242 170.2861 -9.6321 -166.0204 14.3894 -46.5786 133.8312 79.2804 -100.3099 -56.5313 -179.1203 63.3104 -176.0744 61.3365 -56.2328 58.7031 -63.8859 178.5447 -179.802 0.568 0.1221 -179.5079 179.815 -0.1202 -0.1006 179.9642 -179.2522 1.2323 0.3403 -179.1752 179.6788 -0.753 0.0877 179.6559 -0.0602 -179.9147 179.565 -0.2895 -0.4246 179.8336 179.0918 -0.65 0.0179 -179.86 179.9546 0.0768 -0.4341 179.7338 -179.9943 0.1736 -0.0242 -179.9796 179.8298 -0.1257 0.0793 -179.7706 179.82 -0.0299 0.0453 180.0007 179.9223 -0.1222 0.3504 -179.7999 -179.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.59900639999984 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.569511 0.000000 2.566060 2.099828 0.000000 2.785516 3.592965 2.981263 0.000000 2.754379 2.452057 2.440318 1.434595 0.000000 4.135771 3.187630 2.887773 2.411960 1.520328 0.000000 3.220557 2.872513 3.718948 2.349060 1.519098 2.535846 0.000000 1.789288 1.347034 1.350477 2.384103 1.576151 2.609173 2.517408 0.000000 5.121818 4.560431 4.039004 2.736828 2.493168 1.406285 3.271020 3.831764 0.000000 4.325470 3.186180 4.483733 3.641147 2.538352 2.954619 1.401792 3.362544 3.709801 0.000000 4.810562 3.145042 3.017523 3.683202 2.575290 1.399249 3.453274 3.051820 2.422922 3.431974 0.000000 3.250164 3.802958 4.566642 2.644811 2.521787 3.747399 1.402532 3.309100 4.231115 2.429455 4.806091 0.000000 6.417314 5.573339 4.987666 4.099067 3.792216 2.430910 4.523196 4.992801 1.395081 4.681728 2.800365 5.548489 0.000000 5.211727 4.267217 5.773441 4.734959 3.819044 4.313665 2.421196 4.563831 4.899167 1.397339 4.772380 2.798131 5.804192 0.000000 6.174218 4.492773 4.205037 4.782396 3.846757 2.423873 4.657404 4.424607 2.790009 4.465692 1.400252 5.999407 2.418415 5.698799 0.000000 4.366611 4.747101 5.839778 4.022294 3.809153 4.889387 2.423254 4.527048 5.302664 2.800919 5.836743 1.397368 6.520065 2.422253 6.962569 0.000000 6.867643 5.548028 5.056612 4.952588 4.324716 2.806456 5.099434 5.234542 2.420193 5.005822 2.427501 6.316291 1.399501 6.163761 1.396648 7.264405 0.000000 5.230679 4.940491 6.351839 4.888473 4.316160 5.118853 2.797170 5.043289 5.584553 2.424273 5.824292 2.422252 6.632414 1.398971 6.836837 1.398232 7.200557 0.000000 5.081743 5.024671 4.480162 2.391687 2.660483 2.164843 3.248995 4.124162 1.093432 3.931989 3.411470 3.868426 2.161685 4.974364 3.883293 4.922939 3.412343 5.398403 0.000000 4.784953 3.103890 4.357169 4.051912 2.754982 2.664662 2.169562 3.469999 3.527352 1.090049 2.716945 3.420781 4.261672 2.156193 3.620220 3.890934 4.304827 3.409316 4.038664 0.000000 4.552492 2.460583 2.722352 4.102328 2.837069 2.178797 3.610912 2.774868 3.423220 3.488865 1.088669 4.963901 3.888482 4.782542 2.142479 5.942936 3.400133 5.869176 4.328830 2.729360 0.000000 2.883423 4.149547 4.491281 2.276331 2.712669 4.055879 2.163709 3.362275 4.438652 3.418177 5.234810 1.094046 5.814954 3.892151 6.443994 2.168134 6.692474 3.416849 3.916112 4.322101 5.432820 0.000000 3.142780 3.958748 2.787503 0.986301 2.014042 2.557418 3.237219 2.663308 2.752360 4.443140 3.715918 3.628677 3.966834 5.624053 4.685709 5.007753 4.790650 5.858047 2.497568 4.687818 4.192922 3.186160 0.000000 7.240640 6.597070 5.938545 4.721030 4.649315 3.417024 5.289069 5.935816 2.156237 5.481411 3.889642 6.161153 1.089301 6.487903 3.406667 7.067946 2.161647 7.214739 2.487371 5.152358 4.977709 6.364029 4.552896 0.000000 6.152082 4.888353 6.513145 5.714774 4.692700 4.962250 3.407566 5.376223 5.533505 2.156263 5.185544 3.886885 6.250350 1.088755 5.945765 3.408887 6.442032 2.160014 5.726621 2.477946 5.140182 4.980905 6.561438 6.924824 0.000000 6.853021 4.913615 4.736320 5.752789 4.728555 3.408269 5.493878 5.069024 3.879616 5.152535 2.157014 6.873970 3.407101 6.322015 1.089615 7.785315 2.158815 7.549447 4.972871 4.190686 2.453348 7.365193 5.638843 4.308585 6.432555 0.000000 4.841301 5.619925 6.616311 4.641462 4.677250 5.834063 3.409479 5.319571 6.158525 3.889811 6.853029 2.156528 7.398937 3.409831 7.987555 1.088892 8.232488 2.160564 5.645717 4.979823 6.967762 2.493547 5.601711 7.869051 4.309291 8.836545 0.000000 7.940896 6.558777 6.039078 6.002366 5.413698 3.895606 6.153223 6.294625 3.407438 5.972257 3.414428 7.361772 2.161704 7.057194 2.160095 8.261815 1.089165 8.129909 4.312274 5.218849 4.294217 7.748912 5.791950 2.491194 7.235119 2.489159 9.227943 0.000000 6.180782 5.909349 7.409096 5.940520 5.405154 6.175176 3.886175 6.090702 6.587982 3.410169 6.834756 3.408930 7.575497 2.160063 7.792521 2.159880 8.132853 1.089007 6.373447 4.306152 6.856028 4.316814 6.916278 8.103680 2.487616 8.465031 2.489394 9.017842 0.000000 0.5080629 0.3515396 0.2630376 -10.00255 -9.93067 -9.91945 -9.91565 -9.91486 -9.91461 -9.91434 -9.91391 -9.90636 -9.90526 -9.90459 -9.90324 -9.90178 -9.19575 -7.02172 -7.00743 -7.00694 -1.21325 -1.13407 -0.97748 -0.81080 -0.80121 -0.78690 -0.73439 -0.69170 -0.68945 -0.68022 -0.65599 -0.60198 -0.56731 -0.56479 -0.54832 -0.53879 -0.52187 -0.51240 -0.50451 -0.48014 -0.47116 -0.44411 -0.41860 -0.41660 -0.40360 -0.39719 -0.39445 -0.39189 -0.38496 -0.38218 -0.37667 -0.36127 -0.35392 -0.33945 -0.33131 -0.32452 -0.31774 -0.31127 -0.30807 -0.29202 -0.28927 -0.28354 -0.25361 -0.24094 -0.23727 -0.22823 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22399 0.97477 1.00992 1.09835 0.88512 1.79157 1.79869 1.79784 0.22789 0.22728 0.22730 0.78423 0.87624 0.86517 0.69990 0.84841 0.82646 1.13096 0.86128 1.02701 0.90080 1.40804 1.41368 1.12052 0.47207 0.47942 0.28652 1.13096 0.86128 1.02768 0.89863 1.19943 1.33034 1.41181 0.33543 0.42101 0.48386 1.13230 0.85942 0.94082 0.92285 1.17013 1.30660 0.98541 0.37490 0.48593 0.26070 1.17439 0.81365 0.73533 0.59917 0.94299 0.86485 0.73770 0.11212 0.01491 0.02336 1.17433 0.81382 0.74958 0.42020 0.85573 0.86049 0.89787 -0.07668 -0.01812 -0.02070 1.17433 0.81384 0.75083 0.39114 0.87860 0.82533 0.91090 -0.11666 0.10018 -0.10464 1.17472 0.81363 0.78581 0.58739 0.74356 0.91226 0.73081 0.11022 0.10947 0.13457 1.17435 0.81399 0.75033 0.54969 0.89491 0.83817 0.89578 0.11437 0.11383 0.24420 1.17435 0.81395 0.75350 0.54391 0.92804 0.80787 0.89521 0.14319 0.15977 0.15333 1.17433 0.81399 0.75076 0.54989 0.88758 0.86441 0.88677 0.07593 0.19697 0.18825 1.17437 0.81398 0.75503 0.53572 0.89207 0.81106 0.92103 0.01309 0.18008 0.23163 1.17438 0.81410 0.75513 0.52249 0.88337 0.85633 0.88332 0.05357 0.19196 0.09518 1.17438 0.81410 0.75516 0.51357 0.89970 0.81606 0.90884 -0.00508 0.20199 0.16138 1.17438 0.81409 0.75481 0.52485 0.88569 0.84296 0.89344 0.09830 0.09959 0.15776 1.17438 0.81410 0.75461 0.51866 0.91823 0.80946 0.89687 0.14062 0.15080 0.05530 1.17439 0.81412 0.75646 0.52825 0.89842 0.84638 0.87395 0.16412 0.13757 0.04506 1.17440 0.81413 0.75681 0.52546 0.91525 0.81182 0.89066 0.11778 0.19910 0.03143 0.51269 0.20617 0.51875 0.22624 0.51832 0.21519 0.51095 0.20373 0.48320 0.15424 0.51849 0.24668 0.51915 0.24985 0.51845 0.24718 0.51919 0.24850 0.51851 0.24500 0.51915 0.24820 -1.5081 -2.1737 -0.0479 2.6460 -98.9177 -114.3121 -103.1827 0.0058 -0.7285 -2.1674 6.5532 -8.8413 2.2881 0.0058 -0.7285 -2.1674 -23.7209 -58.6858 35.3575 -14.0961 -51.9018 16.8311 -19.9512 -17.9917 9.4954 -11.7626 -2929.1269 -1846.8294 -767.0086 -96.0887 -42.9178 -83.2905 159.2400 54.8303 132.4068 -769.8183 -616.7691 -410.5594 37.7517 48.1725 -54.8731 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 0 257.59900639999984 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649426 0.000000 2.647429 2.273578 0.000000 3.105542 3.710281 2.856681 0.000000 2.868921 2.484826 2.455818 1.470950 0.000000 4.268283 3.049475 2.958188 2.461780 1.547642 0.000000 3.236929 3.012996 3.800160 2.418549 1.538803 2.553325 0.000000 1.850787 1.419979 1.431032 2.428349 1.567166 2.593703 2.542300 0.000000 5.368041 4.419828 4.222435 2.896292 2.510001 1.421568 3.096553 3.876860 0.000000 4.118323 3.109695 4.561747 3.740193 2.559370 3.013660 1.416358 3.275101 3.544573 0.000000 4.848490 2.972997 2.993476 3.655098 2.637435 1.416173 3.659066 3.001652 2.444955 3.761819 0.000000 3.496842 4.160536 4.690977 2.707250 2.562477 3.737156 1.414725 3.473691 3.984789 2.448601 4.974831 0.000000 6.666699 5.402914 5.195937 4.229762 3.830401 2.459798 4.405406 5.047174 1.408938 4.586107 2.827208 5.328520 0.000000 5.011398 4.292956 5.886027 4.854124 3.859114 4.365810 2.450481 4.530318 4.671364 1.411453 5.121280 2.826585 5.625258 0.000000 6.259158 4.303393 4.260352 4.781356 3.915188 2.453490 4.817471 4.412951 2.815873 4.755735 1.414654 6.104626 2.440930 6.003877 0.000000 4.520552 5.107798 5.988951 4.111617 3.860798 4.890403 2.448188 4.678320 5.008480 2.823089 6.065855 1.412598 6.239273 2.444633 7.116237 0.000000 7.051522 5.361021 5.216741 5.020609 4.387822 2.844477 5.128131 5.269162 2.447116 5.111644 2.454645 6.260239 1.415185 6.232065 1.411204 7.198788 0.000000 5.186381 5.166077 6.499214 5.006727 4.371964 5.150276 2.833201 5.114225 5.303317 2.449312 6.132351 2.451573 6.374802 1.414249 7.079435 1.413540 7.193081 0.000000 5.384467 4.913130 4.685195 2.649942 2.652028 2.174737 2.918118 4.186805 1.095107 3.586377 3.433376 3.432227 2.177545 4.525236 3.910942 4.398421 3.441575 4.874037 0.000000 4.472178 2.767661 4.396374 4.142695 2.759825 2.757830 2.181252 3.278458 3.456176 1.095135 3.107178 3.441771 4.277693 2.174862 4.000398 3.918152 4.514393 3.440088 3.818102 0.000000 4.467994 2.318067 2.528009 4.012500 2.901477 2.190803 3.943971 2.662763 3.446104 3.993220 1.092445 5.283485 3.919342 5.350903 2.163016 6.370880 3.432825 6.404210 4.350162 3.271651 0.000000 3.388912 4.589923 4.613079 2.295179 2.748435 4.020913 2.167826 3.604810 4.213701 3.433429 5.320998 1.092588 5.592859 3.919097 6.468611 2.185133 6.590541 3.446485 3.552356 4.337434 5.636476 0.000000 3.541402 3.993101 2.589669 0.992285 2.018642 2.548103 3.282040 2.690563 2.984945 4.502680 3.521379 3.697623 4.139251 5.710918 4.541019 5.100476 4.801886 5.961627 2.938299 4.727814 3.876638 3.246199 0.000000 7.536102 6.429896 6.185694 4.888540 4.681828 3.449190 5.097019 6.009430 2.171878 5.286025 3.922732 5.833081 1.095544 6.161901 3.436174 6.630129 2.181758 6.783792 2.505189 5.089903 5.014883 6.053664 4.819849 0.000000 5.863876 4.808855 6.617916 5.841903 4.731867 5.029411 3.441035 5.297789 5.328142 2.173674 5.572121 3.922097 6.095802 1.095520 6.309764 3.439216 6.553267 2.180611 5.303057 2.499363 5.758022 5.014587 6.649893 6.614846 0.000000 6.885879 4.727904 4.743731 5.721819 4.805245 3.441310 5.723446 5.043069 3.911403 5.548492 2.172918 7.059322 3.436059 6.770529 1.095548 8.051823 2.176973 7.932820 5.006459 4.673685 2.476421 7.446878 5.424499 4.345343 6.965767 0.000000 5.106223 6.062551 6.781074 4.722224 4.735152 5.825685 3.438742 5.522623 5.848099 3.918739 7.060434 2.174102 7.079720 3.438876 8.110269 1.095661 8.126771 2.179160 5.110511 5.013788 7.377415 2.515731 5.700622 7.376705 4.346959 9.072273 0.000000 8.134485 6.366668 6.215535 6.074728 5.483000 3.940056 6.183570 6.338534 3.440830 6.083893 3.447319 7.296040 2.183228 7.125929 2.179573 8.179277 1.095581 8.110481 4.348840 5.441963 4.333607 7.633168 5.810169 2.517707 7.352852 2.511767 9.096367 0.000000 6.128336 6.148724 7.569554 6.066734 5.467784 6.210355 3.929025 6.170755 6.292784 3.442315 7.160883 3.444676 7.290661 2.181081 8.051856 2.181233 8.117010 1.095824 5.827094 4.344824 7.427484 4.354261 7.030360 7.620657 2.514120 8.882879 2.513270 8.985411 0.000000 0.4896673 0.3493706 0.2547787 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9045 NPrTT= 46163 LenC2= 8235 LenP2D= 27175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1273.65071916077 -1273.66841076544 -0.017691604668 -1273.92492382519 -0.256513059754 -1273.94213322571 -0.017209400518 -1273.95378103211 -0.011647806404 -1273.95644582685 -0.002664794733 -1273.95652479491 -0.000078968067 -1273.95653415438 -0.000009359471 -1273.95653644351 -0.000002289129 -1273.95653531377 0.000001129745 -1273.95653575544 -0.000000441672 -1273.95653563432 0.000000121119 -1273.95653592485 -0.000000290534 -1273.95653593152 -0.000000006662 -1273.95653593182 -0.000000000299 -1273.95653593188 -0.000000000066 -1273.95653593186 0.000000000020 -1273.95653593 17 1.269816232268e+03 -5.959901176770e+03 1.935704284315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93316181e-01 -8.55185075e-01 -1.88409035e-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 17 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024807980 0.021880737 -0.012961933 0.020729367 -0.003760647 0.059876053 -0.053407970 0.027826173 -0.023010158 0.001328640 -0.005483429 -0.024456284 0.002453512 0.005599076 0.001189408 0.004852396 0.005169292 0.001299242 -0.004185121 -0.000019302 0.000742226 0.008525325 -0.034599631 -0.015582646 0.005379194 -0.002947314 -0.009058128 -0.005580756 0.000919471 0.004696705 -0.000762436 0.004881602 0.008160273 0.002270883 0.004530365 -0.010747735 -0.003437624 -0.006777599 -0.004818014 0.000086878 -0.004192351 0.008789836 -0.004076896 0.002936028 0.008292765 0.006558747 0.000036466 -0.005343938 -0.009682681 -0.005570161 0.001738262 0.008723902 -0.005676044 0.003817265 0.000699662 0.000210008 -0.000216603 -0.002702762 -0.000107161 0.001157858 0.002563715 0.004073336 0.000893426 -0.000873581 -0.001547612 0.001302028 -0.004429484 0.001747045 -0.000437603 -0.001225091 -0.003086526 -0.002606186 -0.000060052 -0.002249226 0.004080173 -0.002117638 0.000977432 0.003277269 0.003667814 -0.000230318 -0.002618769 -0.003869069 -0.001988539 0.001016958 0.003763145 -0.002551168 0.001528251 0.059876053 0.012165871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.97594342818 -1273.97597934125 -0.000035913074 -1273.97597893079 0.000000410462 -1273.97597967509 -0.000000744298 -1273.97597971112 -0.000000036034 -1273.97597972579 -0.000000014672 -1273.97597972632 -0.000000000527 -1273.97597972634 -0.000000000025 -1273.97597972632 0.000000000020 -1273.97597973 9 1.268713392017e+03 -5.912309722923e+03 1.912634897551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -100.720277 -24.310652 -24.307988 -18.790205 -10.127199 -10.012936 -9.936506 -9.927145 -9.919445 -9.919178 -9.918346 -9.918269 -9.917944 -9.912044 -9.911717 -9.910888 -9.909975 -9.908055 -9.199295 -7.025793 -7.010915 -7.010784 -1.168215 -1.114080 -0.966055 -0.802044 -0.792749 -0.781347 -0.732344 -0.688421 -0.685499 -0.678738 -0.658473 -0.596974 -0.563727 -0.559752 -0.548848 -0.533158 -0.508809 -0.499166 -0.496728 -0.467370 -0.464649 -0.443238 -0.419985 -0.411026 -0.401878 -0.395368 -0.391768 -0.387928 -0.379438 -0.376186 -0.374869 -0.362172 -0.352462 -0.338703 -0.331101 -0.325535 -0.318139 -0.311076 -0.308253 -0.294939 -0.288183 -0.285812 -0.261817 -0.239485 -0.238070 -0.229363 -0.225096 -0.059355 -0.057201 -0.051390 -0.044876 -0.039491 0.008927 0.026554 0.053330 0.076584 0.087023 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5.920338 8.777969 22.254939 22.378157 22.396487 22.540244 22.546238 22.554968 22.572107 22.633300 22.658543 22.673260 22.682922 22.689777 22.766354 22.777069 41.536339 52.919339 52.996944 217.678915 137.016757 37.166753 37.166966 29.116983 15.963020 15.958286 15.954376 15.954264 15.954304 15.955719 15.954912 15.955987 15.954796 15.954279 15.955919 15.955805 15.955777 15.954477 21.398017 20.477974 20.497815 20.497919 3.429342 3.886125 2.486626 2.312513 1.949306 1.638667 1.768452 1.609955 1.649638 1.621370 2.062700 2.278223 1.496647 1.571127 1.518084 1.748471 2.609816 1.770228 1.493279 1.292867 1.965657 1.466298 1.496542 1.531757 1.432379 1.613731 1.569051 1.657254 2.206773 1.688080 2.580116 3.136586 2.377495 1.217811 1.567745 1.377221 1.584615 1.566668 1.470886 1.781116 2.485038 2.410682 2.101324 1.180641 1.480443 1.181979 1.314270 1.519780 2.270086 1.998471 1.721477 1.480080 2.776772 3.375747 1.756829 1.716311 1.768077 1.304740 1.303024 1.439064 1.407121 1.174334 1.298508 1.313878 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57.406224 57.406144 57.405931 57.404530 57.396810 57.397571 57.391017 57.398281 57.381598 57.383393 105.845176 135.438080 135.435484 561.906072 1.268713392017D+03 PT2453.300S 2018-01-11T15:24:43.000+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 Cl F F O C C C C C C C C C C C C C C H H H H H H H H H H H 0.093015 -0.100302 -0.100428 -0.439054 -0.018487 0.343480 0.376156 -0.102439 -0.389612 -0.373127 -0.388874 -0.328064 -0.229835 -0.240088 -0.245878 -0.233036 -0.238733 -0.236848 0.281143 0.255005 0.266483 0.285320 0.362556 0.234831 0.230999 0.234373 0.232312 0.236483 0.232650 0.00000 -10.01294 -9.93651 -9.92714 -9.91944 -9.91918 -9.91835 -9.91827 -9.91794 -9.91204 -9.91172 -9.91089 -9.90998 -9.90805 -9.19930 -7.02579 -7.01091 -7.01078 -1.16822 -1.11408 -0.96605 -0.80204 -0.79275 -0.78135 -0.73234 -0.68842 -0.68550 -0.67874 -0.65847 -0.59697 -0.56373 -0.55975 -0.54885 -0.53316 -0.50881 -0.49917 -0.49673 -0.46737 -0.46465 -0.44324 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1.01568 1.02589 1.03252 1.06023 1.07291 1.09556 1.11244 1.11601 1.15341 1.17198 1.17898 1.20494 1.25722 1.27238 1.30038 1.31196 1.37233 1.42466 1.49118 1.50860 1.74561 1.84479 2.01767 5.87621 5.90918 5.92034 8.77797 22.25494 22.37816 22.39649 22.54024 22.54624 22.55497 22.57211 22.63330 22.65854 22.67326 22.68292 22.68978 22.76635 22.77707 41.53634 52.91934 52.99694 217.67892 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 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 -100.72028 -24.31065 -24.30799 -18.79020 -10.12720 -10.01294 -9.93651 -9.92714 -9.91944 -9.91918 -9.91835 -9.91827 -9.91794 -9.91204 -9.91172 -9.91089 -9.90998 -9.90805 -9.19930 -7.02579 -7.01091 -7.01078 -1.16822 -1.11408 -0.96605 -0.80204 -0.79275 -0.78135 -0.73234 -0.68842 -0.68550 -0.67874 -0.65847 -0.59697 -0.56373 -0.55975 -0.54885 -0.53316 -0.50881 -0.49917 -0.49673 -0.46737 -0.46465 -0.44324 -0.41998 -0.41103 -0.40188 -0.39537 -0.39177 -0.38793 -0.37944 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22396 0.97517 1.00974 1.10251 0.89239 1.78788 1.79737 1.80154 0.22851 0.22756 0.22713 0.73316 0.85681 0.91094 0.65277 0.84522 0.91861 1.13103 0.86124 1.02918 0.91796 1.40618 1.41627 1.08423 0.48202 0.49264 0.31267 1.13103 0.86125 1.02920 0.91636 1.20829 1.31474 1.38204 0.37600 0.43497 0.48797 1.13236 0.85937 0.94582 0.92969 1.15101 1.30001 0.98365 0.35475 0.49080 0.28899 1.17446 0.81365 0.73555 0.60612 0.93108 0.85683 0.72726 0.11833 -0.00129 0.02356 1.17438 0.81388 0.74855 0.43173 0.85125 0.87735 0.86026 -0.07967 -0.08561 0.06554 1.17437 0.81391 0.74912 0.42617 0.86208 0.81789 0.91343 -0.09020 0.11174 -0.14565 1.17499 0.81351 0.78085 0.67154 0.72291 0.87052 0.68990 0.11326 0.10556 0.11691 1.17439 0.81400 0.75283 0.55262 0.90140 0.86463 0.84570 0.12023 0.08820 0.22894 1.17438 0.81399 0.75339 0.55049 0.90754 0.80470 0.90195 0.14421 0.15724 0.14618 1.17437 0.81401 0.75097 0.57656 0.87804 0.90227 0.83766 0.05350 0.19860 0.19697 1.17439 0.81401 0.75387 0.55918 0.87131 0.80792 0.93186 0.04606 0.17297 0.23919 1.17441 0.81413 0.75477 0.53363 0.87925 0.89035 0.83724 0.02613 0.17563 0.14355 1.17441 0.81413 0.75538 0.52612 0.87960 0.81043 0.91631 0.01626 0.18995 0.14606 1.17441 0.81411 0.75465 0.53385 0.88866 0.87278 0.84417 0.12435 0.04577 0.18649 1.17441 0.81414 0.75453 0.52779 0.89477 0.80640 0.90422 0.13893 0.15641 0.04636 1.17443 0.81415 0.75648 0.54104 0.89662 0.87531 0.82805 0.14678 0.09157 0.11263 1.17443 0.81415 0.75654 0.53879 0.89530 0.80987 0.89403 0.13412 0.20605 0.01505 0.51284 0.21864 0.51504 0.23328 0.51551 0.21920 0.51154 0.19948 0.48033 0.15269 0.51546 0.25323 0.51571 0.25584 0.51542 0.25362 0.51585 0.25546 0.51538 0.25142 0.51570 0.25443 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 Cl F F O C C C C C C C C C C C C C C H H H H H H H H H H H 0.064845 -0.133424 -0.141843 -0.436452 0.014443 0.342341 0.367146 -0.059955 -0.342935 -0.354060 -0.382947 -0.370764 -0.229089 -0.228648 -0.239225 -0.217967 -0.237059 -0.238346 0.268518 0.251679 0.265295 0.288981 0.366981 0.231313 0.228443 0.230962 0.228695 0.233208 0.229866 0.00000 -5.35942813e-01 -9.83733153e-01 -4.13896905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3622 -2.5004 -0.1052 2.8493 -98.3753 -112.8143 -105.9897 -1.6925 -1.4082 -1.3956 7.3512 -7.0879 -0.2633 -1.6925 -1.4082 -1.3956 -35.7543 -71.2215 15.7103 -15.6212 -52.3414 12.8965 -13.8468 -20.7360 0.8911 -8.9761 -2982.4287 -2001.9376 -692.2662 -109.1062 -59.0076 -52.4701 80.7262 63.6115 47.2855 -781.3764 -618.1392 -428.4374 15.6843 47.0169 -65.6373 0 -1273.9759797 6.508E-9 3.387E-5 5.465419,-5.2696478,-0.1957712,-1.258332,-1.0469873,-1.0375681 C01 [X(C14H11Cl1F2O1)] -0.5359428 -0.9837332 -0.0413897 @ 0.000038941 0.000020168 0.000002649 -0.000001991 0.000026485 0.000099326 0.000093216 -0.000076695 0.000058333 -0.000010439 0.000029837 0.000035111 0.000055862 -0.000026488 -0.000021097 0.000001531 -0.000018713 -0.000041454 -0.000078837 0.000024900 0.000033906 -0.000123740 0.000038164 -0.000131213 0.000035328 0.000036358 0.000022264 -0.000012646 0.000012051 -0.000034330 -0.000036323 -0.000023909 0.000042753 0.000026208 -0.000017033 -0.000016501 -0.000040085 -0.000006724 0.000026043 0.000025809 -0.000008829 -0.000013035 0.000029045 0.000020248 -0.000010352 -0.000013714 0.000015421 -0.000020304 0.000008187 -0.000017800 -0.000027676 -0.000019154 0.000000715 0.000010333 -0.000012092 -0.000007790 -0.000004463 0.000004244 -0.000005333 0.000000182 0.000009746 -0.000000317 -0.000002221 -0.000003094 0.000000842 -0.000005381 0.000017255 -0.000030000 0.000002793 0.000006032 0.000008484 -0.000004085 0.000001281 -0.000001305 -0.000009403 0.000003163 -0.000004282 0.000004924 -0.000005660 0.000002256 -0.000001480 0.000006557 0.000007009 0.000010345 -0.000004631 0.000002281 -0.000005968 257.59900639999984 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238345 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11ClF2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.59900639999984 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32461.inp" -scrdir="/scratch/" chk=000238345-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 000238345 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 35 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000072 0.071960 0.031341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.9854111903 210 488 210 69 69 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 0 257.59900639999984 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649427 0.000000 2.647429 2.273578 0.000000 3.105542 3.710282 2.856681 0.000000 2.868922 2.484826 2.455818 1.470950 0.000000 4.268284 3.049475 2.958188 2.461780 1.547642 0.000000 3.236930 3.012996 3.800160 2.418549 1.538803 2.553325 0.000000 1.850788 1.419980 1.431031 2.428349 1.567166 2.593702 2.542300 0.000000 5.368041 4.419827 4.222435 2.896292 2.510000 1.421568 3.096554 3.876860 0.000000 4.118324 3.109695 4.561746 3.740194 2.559370 3.013660 1.416358 3.275101 3.544573 0.000000 4.848490 2.972996 2.993476 3.655098 2.637434 1.416173 3.659066 3.001651 2.444955 3.761819 0.000000 3.496842 4.160536 4.690976 2.707251 2.562477 3.737156 1.414725 3.473691 3.984789 2.448601 4.974831 0.000000 6.666700 5.402914 5.195937 4.229763 3.830401 2.459799 4.405407 5.047174 1.408938 4.586107 2.827209 5.328520 0.000000 5.011398 4.292955 5.886026 4.854124 3.859113 4.365810 2.450480 4.530318 4.671364 1.411453 5.121280 2.826584 5.625258 0.000000 6.259158 4.303393 4.260352 4.781356 3.915187 2.453490 4.817471 4.412950 2.815873 4.755735 1.414654 6.104626 2.440930 6.003877 0.000000 4.520552 5.107798 5.988950 4.111617 3.860798 4.890403 2.448187 4.678319 5.008480 2.823089 6.065855 1.412598 6.239273 2.444633 7.116237 0.000000 7.051523 5.361021 5.216741 5.020610 4.387822 2.844477 5.128132 5.269162 2.447116 5.111644 2.454645 6.260239 1.415185 6.232065 1.411204 7.198788 0.000000 5.186381 5.166077 6.499214 5.006728 4.371964 5.150276 2.833201 5.114225 5.303317 2.449313 6.132351 2.451573 6.374802 1.414250 7.079435 1.413540 7.193082 0.000000 5.384467 4.913130 4.685195 2.649942 2.652027 2.174738 2.918118 4.186804 1.095107 3.586378 3.433375 3.432227 2.177545 4.525236 3.910942 4.398422 3.441576 4.874038 0.000000 4.472179 2.767661 4.396374 4.142696 2.759826 2.757831 2.181253 3.278459 3.456177 1.095135 3.107178 3.441771 4.277694 2.174862 4.000399 3.918152 4.514394 3.440088 3.818103 0.000000 4.467994 2.318067 2.528008 4.012500 2.901477 2.190802 3.943971 2.662763 3.446104 3.993220 1.092445 5.283485 3.919342 5.350903 2.163016 6.370880 3.432826 6.404211 4.350163 3.271652 0.000000 3.388912 4.589923 4.613079 2.295179 2.748435 4.020913 2.167826 3.604810 4.213701 3.433430 5.320998 1.092588 5.592859 3.919097 6.468611 2.185133 6.590541 3.446485 3.552356 4.337434 5.636476 0.000000 3.541402 3.993101 2.589669 0.992285 2.018642 2.548104 3.282041 2.690562 2.984945 4.502680 3.521379 3.697624 4.139252 5.710918 4.541018 5.100477 4.801887 5.961627 2.938299 4.727815 3.876638 3.246199 0.000000 7.536102 6.429896 6.185694 4.888541 4.681828 3.449190 5.097019 6.009430 2.171878 5.286026 3.922732 5.833082 1.095544 6.161902 3.436174 6.630129 2.181757 6.783793 2.505189 5.089904 5.014884 6.053664 4.819850 0.000000 5.863876 4.808855 6.617915 5.841904 4.731866 5.029411 3.441034 5.297789 5.328142 2.173674 5.572121 3.922096 6.095802 1.095520 6.309765 3.439215 6.553268 2.180611 5.303058 2.499363 5.758023 5.014587 6.649893 6.614846 0.000000 6.885879 4.727904 4.743730 5.721819 4.805244 3.441309 5.723447 5.043069 3.911403 5.548491 2.172918 7.059322 3.436058 6.770529 1.095547 8.051823 2.176972 7.932820 5.006458 4.673686 2.476421 7.446877 5.424499 4.345343 6.965767 0.000000 5.106223 6.062551 6.781074 4.722225 4.735152 5.825686 3.438742 5.522623 5.848099 3.918740 7.060434 2.174102 7.079721 3.438876 8.110269 1.095661 8.126771 2.179160 5.110512 5.013788 7.377415 2.515731 5.700623 7.376706 4.346959 9.072273 0.000000 8.134486 6.366667 6.215535 6.074728 5.483000 3.940056 6.183570 6.338533 3.440830 6.083893 3.447319 7.296040 2.183228 7.125929 2.179574 8.179277 1.095581 8.110481 4.348839 5.441963 4.333608 7.633168 5.810169 2.517706 7.352852 2.511768 9.096367 0.000000 6.128336 6.148724 7.569554 6.066734 5.467784 6.210355 3.929024 6.170755 6.292784 3.442315 7.160883 3.444675 7.290661 2.181081 8.051856 2.181233 8.117010 1.095824 5.827095 4.344823 7.427484 4.354261 7.030361 7.620658 2.514119 8.882879 2.513270 8.985410 0.000000 C14H11ClF2O 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 0 257.59900639999984 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(16,17)/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/rA:29ClFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s2s3s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896673 0.3493706 0.2547787 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= 9045 NPrTT= 46163 LenC2= 8235 LenP2D= 27175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1273.67546600112 -1273.20734867022 0.468117330900 -1273.89569473138 -0.688346061159 -1273.96170752321 -0.066012791840 -1273.96544047635 -0.003732953131 -1273.97498965988 -0.009549183531 -1273.97552938530 -0.000539725422 -1273.97585751510 -0.000328129799 -1273.97588998158 -0.000032466478 -1273.97589484922 -0.000004867646 -1273.97590528024 -0.000010431013 -1273.97590571059 -0.000000430353 -1273.97590566632 0.000000044267 -1273.97590596282 -0.000000296498 -1273.97590597406 -0.000000011235 -1273.97590597527 -0.000000001216 -1273.97590597527 -0.000000000002 -1273.97590597529 -0.000000000016 -1273.97590598 18 1.268713821171e+03 -5.912310570279e+03 1.912635431942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138692. 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= 22155 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= 1.08D-14 1.11D-09 XBig12= 3.28D+02 5.78D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 5.54D+01 1.01D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 3.65D-01 5.67D-02. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 2.62D-04 1.65D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 8.58D-08 2.28D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 9.04D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 2.06D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.651 6.558 139.250 -17.954 0.083 130.090 343.052 13.918 250.391 -60.425 -3.768 276.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2104.100S 2018-01-11T15:33:45.000+01:00 -100.72025 -24.31064 -24.30798 -18.79022 -10.12719 -10.01294 -9.93649 -9.92715 -9.91943 -9.91917 -9.91834 -9.91826 -9.91794 -9.91204 -9.91171 -9.91089 -9.90997 -9.90806 -9.19927 -7.02577 -7.01089 -7.01076 -1.16821 -1.11407 -0.96606 -0.80203 -0.79274 -0.78133 -0.73234 -0.68842 -0.68550 -0.67875 -0.65847 -0.59697 -0.56372 -0.55975 -0.54885 -0.53316 -0.50880 -0.49916 -0.49672 -0.46735 -0.46464 -0.44324 -0.41998 -0.41102 -0.40188 -0.39537 -0.39177 -0.38792 -0.37944 -0.37619 -0.37487 -0.36217 -0.35246 -0.33870 -0.33110 -0.32553 -0.31814 -0.31107 -0.30825 -0.29494 -0.28816 -0.28579 -0.26182 -0.23948 -0.23807 -0.22937 -0.22510 -0.05936 -0.05720 -0.05138 -0.04488 -0.03949 0.00893 0.02656 0.05334 0.07658 0.08702 0.09011 0.09780 0.12078 0.12378 0.12959 0.13371 0.14160 0.14649 0.15223 0.15780 0.16495 0.17518 0.18622 0.19959 0.20284 0.22071 0.22918 0.24328 0.24726 0.25095 0.26250 0.27061 0.27379 0.27973 0.28786 0.30314 0.31119 0.32229 0.33218 0.33937 0.34618 0.34825 0.35200 0.35626 0.36096 0.36470 0.37358 0.37890 0.38862 0.39615 0.39868 0.41100 0.41180 0.41532 0.42461 0.43434 0.44097 0.44937 0.46049 0.46396 0.48187 0.49058 0.49352 0.50685 0.52960 0.55066 0.58073 0.58993 0.60126 0.60686 0.61354 0.62263 0.62639 0.64834 0.65236 0.66402 0.68936 0.69830 0.70639 0.72602 0.74870 0.75810 0.78370 0.80791 0.84601 0.85538 0.88338 0.89701 0.90730 0.91072 0.93087 0.94117 0.95072 0.95985 0.98046 0.98738 1.01568 1.02589 1.03251 1.06018 1.07292 1.09559 1.11246 1.11603 1.15340 1.17200 1.17897 1.20496 1.25720 1.27237 1.30037 1.31194 1.37229 1.42465 1.49117 1.50857 1.74560 1.84480 2.01767 5.87620 5.90923 5.92029 8.77796 22.25494 22.37816 22.39649 22.54025 22.54624 22.55497 22.57211 22.63330 22.65855 22.67326 22.68292 22.68978 22.76636 22.77707 41.53633 52.91935 52.99695 217.67894 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 Cl F F O C C C C C C C C C C C C C C H H H H H H H H H H H 0.064791 -0.133466 -0.141876 -0.436342 0.013560 0.342683 0.367175 -0.059557 -0.343085 -0.353870 -0.382760 -0.370833 -0.229004 -0.228604 -0.239207 -0.217941 -0.237135 -0.238399 0.268584 0.251617 0.265118 0.289074 0.366997 0.231268 0.228437 0.230959 0.228681 0.233238 0.229896 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 Cl F F O C C C C C C C C C C C C C C 0.064791 -0.133466 -0.141876 -0.069344 0.013560 0.342683 0.367175 -0.059557 -0.074501 -0.102254 -0.117642 -0.081759 0.002264 -0.000167 -0.008248 0.010740 -0.003897 -0.008503 0.00000 6.81817272e-01 -8.76568348e-01 1.52238099e-01 1.95650661e+02 6.55769381e+00 1.39250427e+02 -1.79535939e+01 8.26821240e-02 1.30090127e+02 -14.1857 -9.0473 -0.0017 -0.0014 0.0015 9.3751 23.4067 46.9832 59.5214 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 22.9562 46.9401 59.4774 72.7958 91.5306 124.4884 206.7919 213.2223 222.1503 258.7225 278.9752 287.3058 301.6885 330.0186 360.9150 380.8917 383.9618 399.6306 403.1677 458.0956 512.7243 539.2516 583.3093 614.8939 615.8232 625.6897 666.6401 701.5697 702.9044 755.4905 765.6100 797.8506 851.1864 858.3729 872.8307 921.4006 929.0825 952.9367 977.4613 983.8679 987.4135 990.8197 991.1981 992.4872 1000.0408 1001.1348 1028.4119 1031.8087 1082.4136 1087.4940 1106.9696 1158.8044 1173.7793 1176.3284 1190.4348 1193.0364 1206.5154 1305.3943 1329.6727 1334.9066 1379.6596 1384.3658 1435.8488 1437.3178 1480.6678 1483.5233 1591.1282 1594.2981 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