Gaussian 09 GINC-KIMIK2021 CBGUSER 000227075 EM64L-G09RevD.01 8-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 419.73039999999986 0 1 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16048.inp" -scrdir="/scratch/" chk=000227075.chk nprocshared=4 mem=7500MB #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 000227075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 18 10 11 12 13 16 17 18 19 14 11 12 15 13 18 14 16 14 17 19 20 21 17 19 1.7949 1.7939 1.7352 1.7343 1.6984 1.6988 1.7117 1.7057 1.217 1.629 1.5682 1.5548 1.572 1.5075 1.5014 1.5075 1.504 1.5093 1.4877 1.096 1.0944 1.3389 1.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 12 2 2 2 10 10 13 3 3 3 10 10 14 4 4 4 11 11 14 9 9 12 10 10 10 19 19 20 5 5 12 6 6 13 7 7 11 8 8 15 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 15 12 15 15 10 13 18 13 18 18 10 14 16 14 16 16 11 14 17 14 17 17 12 13 13 19 20 21 20 21 21 12 17 17 13 16 16 11 19 19 15 18 18 115.433 109.8259 108.3507 103.6466 105.6851 113.9713 114.778 110.9165 108.9479 102.8624 102.1121 117.0312 119.5699 113.6753 117.0964 97.245 111.9644 91.8637 120.3871 113.0347 116.9294 98.2816 111.1168 91.5849 128.5348 128.615 102.8492 104.5395 112.53 112.8377 110.0877 109.2884 107.52 123.0453 127.2795 109.5788 123.0031 127.2935 109.5679 121.7485 124.85 113.3719 119.0214 126.8755 114.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 12 12 12 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 3 3 10 10 16 16 3 3 10 10 14 14 4 4 11 11 17 17 4 4 11 11 14 14 10 10 20 20 21 21 5 5 12 12 7 7 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 19 19 19 19 2 13 18 2 13 18 2 13 18 3 14 16 3 14 16 3 14 16 19 20 21 19 20 21 19 20 21 4 14 17 4 14 17 4 14 17 7 19 7 19 7 19 9 13 9 13 9 13 5 17 5 17 5 17 9 12 9 12 9 12 6 16 6 16 6 16 8 18 8 18 8 18 6 13 6 13 8 15 8 15 1.6779 122.257 -116.0216 -118.4496 2.1295 123.8509 121.3896 -118.0313 3.6901 79.3593 -158.1249 -63.1557 -156.7707 -34.255 60.7143 -42.4141 80.1016 175.0709 119.9662 0.5121 -121.3809 -4.3049 -123.759 114.348 -117.449 123.0969 1.2039 -83.0014 154.0604 59.1167 153.8037 30.8655 -64.0782 42.8188 -80.1194 -175.0631 54.6032 -123.51 176.3979 -1.7152 -72.1887 109.6981 4.7874 -175.5574 -122.0046 57.6505 125.5764 -54.7684 -33.0676 150.2696 110.4519 -66.2109 -150.9689 32.3684 -5.0841 175.2612 123.0386 -56.6162 -125.3546 54.9906 33.8325 -150.1195 -109.7186 66.3294 150.7753 -33.1767 -176.8442 3.576 -55.7577 124.6625 62.12 -117.4598 -0.0639 -175.8974 176.4202 0.5867 1.2778 -179.1816 179.3226 -1.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 52400 LenC2= 9210 LenP2D= 27303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00768 0.01036 0.01277 0.01648 0.01738 0.01991 0.02053 0.03225 0.03660 0.04797 0.05269 0.05576 0.05829 0.06047 0.06509 0.06953 0.07597 0.07852 0.08142 0.08579 0.09058 0.09627 0.10040 0.10539 0.13044 0.13267 0.18509 0.19112 0.19917 0.23184 0.23435 0.24503 0.24971 0.24986 0.25112 0.25708 0.25897 0.26587 0.26646 0.27126 0.27504 0.28081 0.29178 0.30950 0.31711 0.32036 0.32998 0.34039 0.34195 0.34791 0.34866 0.35633 0.36065 0.52017 0.55489 0.96046 RFO step: Lambda=-1.49078897D-06. 1 2 3 0.00177537 0.00000151 0.00000000 0.00000154 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D79 D80 3.52556 3.54973 3.46429 3.45045 3.33900 3.33730 3.36761 3.37163 2.31776 3.07892 2.96611 2.94505 2.99686 2.84953 2.97375 2.88546 2.96994 2.89079 2.84545 2.08371 2.08949 2.58337 2.56560 1.99349 1.91326 1.91038 1.79428 1.85623 1.99576 2.01517 1.89476 1.92181 1.78946 1.79698 2.04589 2.00950 2.02947 2.01908 1.74095 1.92648 1.69687 2.03841 2.02281 2.01247 1.74097 1.90693 1.69579 2.30708 2.31542 1.66042 1.81346 1.93933 1.94003 1.94612 1.95455 1.87171 2.16743 2.22815 1.88716 2.16834 2.22511 1.88950 2.13872 2.18246 1.96105 2.09306 2.19444 1.99568 0.03364 2.09030 -2.06117 -2.03763 0.01903 2.15075 2.14268 -2.08385 0.04787 1.32250 -2.77502 -1.00294 -2.83407 -0.64841 1.12368 -0.83005 1.35562 3.12770 2.11748 0.02259 -2.06045 -0.04417 -2.13905 2.06109 -2.01161 2.17669 0.09365 -1.33166 2.75801 0.99194 2.81129 0.61777 -1.14830 0.85862 -1.33489 -3.10096 0.90415 -2.19256 3.06215 -0.03456 -1.27263 1.91384 0.04234 -3.07657 -2.12951 1.03476 2.19531 -0.92360 -0.40655 2.76471 1.91402 -1.19791 -2.56714 0.60411 -0.05781 3.06093 2.14635 -1.01810 -2.19895 0.91979 0.41597 -2.74746 -1.92098 1.19878 2.56477 -0.59866 -3.11580 0.02535 -1.02552 2.11563 1.07194 -2.07010 0.00431 -3.11453 3.11491 -0.00393 0.05281 -3.08831 -3.13499 0.00707 0.00009 0.00005 -0.00028 -0.00023 -0.00023 -0.00022 -0.00032 -0.00027 0.00007 0.00004 -0.00010 -0.00007 0.00007 0.00012 0.00012 0.00004 0.00012 0.00005 0.00010 0.00004 0.00003 0.00005 0.00009 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00005 -0.00007 0.00010 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00003 0.00009 -0.00006 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00007 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00007 -0.00007 0.00000 0.00008 -0.00008 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00006 -0.00005 0.00003 0.00003 -0.00010 -0.00003 -0.00002 -0.00006 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00000 0.00004 0.00002 0.00005 0.00006 -0.00004 -0.00004 -0.00006 -0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00006 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00005 0.00001 0.00004 -0.00007 -0.00013 -0.00021 -0.00017 -0.00006 -0.00006 -0.00007 -0.00011 0.00005 0.00011 0.00000 -0.00003 0.00004 0.00008 -0.00011 0.00000 -0.00007 -0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00006 -0.00001 -0.00002 -0.00007 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00012 0.00006 -0.00010 0.00003 -0.00024 0.00014 0.00021 0.00003 -0.00016 0.00008 -0.00029 0.00013 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00013 0.00009 0.00015 0.00014 0.00009 0.00016 0.00023 0.00018 0.00025 -0.00027 -0.00010 0.00000 -0.00022 -0.00005 0.00005 -0.00027 -0.00011 0.00000 -0.00019 -0.00023 -0.00022 -0.00029 -0.00032 -0.00032 -0.00023 -0.00027 -0.00026 0.00007 -0.00016 -0.00026 0.00012 -0.00011 -0.00021 0.00015 -0.00008 -0.00018 -0.00059 -0.00008 -0.00062 -0.00011 -0.00067 -0.00017 -0.00034 0.00019 -0.00055 -0.00001 -0.00034 0.00020 -0.00011 0.00000 -0.00027 -0.00016 -0.00024 -0.00012 0.00025 -0.00030 0.00059 0.00005 0.00034 -0.00020 0.00021 0.00007 0.00033 0.00019 0.00026 0.00011 0.00042 0.00024 0.00040 0.00022 0.00040 0.00022 -0.00002 0.00013 -0.00014 0.00001 0.00025 0.00044 -0.00027 -0.00008 0.00049 0.00037 -0.00069 -0.00070 -0.00086 -0.00081 -0.00114 -0.00090 -0.00009 0.00015 -0.00052 -0.00033 -0.00008 0.00017 0.00069 -0.00048 0.00043 -0.00019 0.00014 0.00011 -0.00001 0.00013 0.00012 -0.00020 0.00040 -0.00006 0.00008 0.00001 -0.00026 -0.00072 0.00094 -0.00049 0.00001 0.00000 0.00017 0.00046 -0.00098 0.00016 0.00044 -0.00013 -0.00003 0.00052 -0.00080 -0.00005 -0.00056 0.00082 -0.00011 0.00007 0.00021 -0.00030 0.00024 -0.00007 -0.00029 -0.00005 0.00007 0.00009 0.00045 -0.00029 -0.00014 0.00029 -0.00050 0.00025 -0.00001 -0.00002 0.00002 -0.00008 0.00025 -0.00017 -0.00265 -0.00185 -0.00166 -0.00308 -0.00229 -0.00209 -0.00284 -0.00204 -0.00184 0.00232 0.00166 0.00177 0.00232 0.00167 0.00178 0.00227 0.00162 0.00173 0.00196 0.00192 0.00204 0.00224 0.00219 0.00231 0.00226 0.00221 0.00233 0.00057 0.00170 0.00183 0.00094 0.00207 0.00220 0.00085 0.00198 0.00212 0.00153 0.00181 0.00043 0.00071 0.00052 0.00080 -0.00086 -0.00008 -0.00120 -0.00043 -0.00115 -0.00038 0.00010 -0.00053 0.00080 0.00017 0.00123 0.00061 0.00022 -0.00056 0.00000 -0.00078 0.00071 -0.00007 -0.00049 0.00124 -0.00202 -0.00028 -0.00154 0.00019 -0.00123 -0.00198 -0.00119 -0.00194 -0.00106 -0.00181 0.00061 -0.00121 0.00129 -0.00054 0.00030 0.00109 0.00001 0.00080 0.00041 0.00024 -0.00090 -0.00087 -0.00092 -0.00087 -0.00120 -0.00100 -0.00004 0.00027 -0.00051 -0.00036 -0.00004 0.00026 0.00058 -0.00048 0.00036 -0.00020 0.00018 0.00011 -0.00001 0.00009 0.00011 -0.00014 0.00037 0.00000 0.00008 0.00000 -0.00033 -0.00073 0.00094 -0.00049 -0.00005 -0.00003 0.00027 0.00058 -0.00092 0.00007 0.00047 -0.00037 0.00010 0.00074 -0.00077 -0.00021 -0.00048 0.00054 0.00002 0.00006 0.00018 -0.00028 0.00027 -0.00012 -0.00027 -0.00001 0.00002 0.00010 0.00042 -0.00025 -0.00015 0.00025 -0.00046 0.00025 0.00000 -0.00006 0.00003 -0.00010 0.00026 -0.00016 -0.00252 -0.00177 -0.00150 -0.00294 -0.00219 -0.00193 -0.00261 -0.00186 -0.00160 0.00205 0.00156 0.00178 0.00211 0.00162 0.00183 0.00200 0.00151 0.00173 0.00177 0.00169 0.00182 0.00195 0.00186 0.00200 0.00202 0.00194 0.00207 0.00064 0.00154 0.00157 0.00106 0.00196 0.00199 0.00100 0.00191 0.00194 0.00094 0.00173 -0.00019 0.00059 -0.00015 0.00064 -0.00120 0.00011 -0.00175 -0.00044 -0.00149 -0.00017 -0.00001 -0.00052 0.00052 0.00001 0.00100 0.00049 0.00047 -0.00086 0.00060 -0.00073 0.00106 -0.00026 -0.00028 0.00131 -0.00168 -0.00009 -0.00129 0.00030 -0.00081 -0.00174 -0.00080 -0.00172 -0.00066 -0.00159 0.00059 -0.00108 0.00114 -0.00053 0.00054 0.00153 -0.00026 0.00073 3.52597 3.54997 3.46340 3.44958 3.33808 3.33643 3.36640 3.37063 2.31772 3.07919 2.96560 2.94469 2.99682 2.84978 2.97434 2.88498 2.97031 2.89058 2.84563 2.08383 2.08948 2.58346 2.56570 1.99334 1.91363 1.91037 1.79436 1.85623 1.99544 2.01444 1.89570 1.92132 1.78941 1.79696 2.04616 2.01007 2.02855 2.01915 1.74142 1.92611 1.69698 2.03915 2.02204 2.01226 1.74049 1.90747 1.69581 2.30714 2.31561 1.66014 1.81373 1.93922 1.93977 1.94611 1.95458 1.87181 2.16785 2.22790 1.88701 2.16859 2.22465 1.88974 2.13871 2.18240 1.96108 2.09296 2.19470 1.99552 0.03112 2.08853 -2.06267 -2.04057 0.01684 2.14882 2.14007 -2.08571 0.04628 1.32454 -2.77346 -1.00116 -2.83197 -0.64679 1.12551 -0.82805 1.35713 3.12943 2.11925 0.02428 -2.05863 -0.04222 -2.13719 2.06309 -2.00958 2.17863 0.09572 -1.33103 2.75955 0.99351 2.81234 0.61973 -1.14631 0.85963 -1.33299 -3.09902 0.90509 -2.19083 3.06196 -0.03397 -1.27278 1.91448 0.04114 -3.07646 -2.13126 1.03433 2.19383 -0.92378 -0.40655 2.76419 1.91455 -1.19790 -2.56614 0.60460 -0.05734 3.06007 2.14695 -1.01882 -2.19789 0.91953 0.41569 -2.74615 -1.92266 1.19868 2.56348 -0.59836 -3.11661 0.02361 -1.02632 2.11390 1.07127 -2.07169 0.00490 -3.11561 3.11605 -0.00446 0.05336 -3.08677 -3.13526 0.00780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000068 0.007041 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.037448e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 18 10 11 12 13 16 17 18 19 14 11 12 15 13 18 14 16 14 17 19 20 21 17 19 1.8656 1.8784 1.8332 1.8259 1.7669 1.766 1.7821 1.7842 1.2265 1.6293 1.5696 1.5585 1.5859 1.5079 1.5736 1.5269 1.5716 1.5297 1.5057 1.1027 1.1057 1.3671 1.3577 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 1 11 11 12 2 2 2 10 10 13 3 3 3 10 10 14 4 4 4 11 11 14 9 9 12 10 10 10 19 19 20 5 5 12 6 6 13 7 7 11 8 8 15 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 15 12 15 15 10 13 18 13 18 18 10 14 16 14 16 16 11 14 17 14 17 17 12 13 13 19 20 21 20 21 21 12 17 17 13 16 16 11 19 19 15 18 18 114.2184 109.6217 109.4565 102.8049 106.3541 114.3487 115.4605 108.5618 110.1114 102.5287 102.9596 117.221 115.1358 116.2799 115.685 99.7492 110.3792 97.2236 116.7923 115.8984 115.3063 99.7502 109.2593 97.1616 132.186 132.6641 95.1351 103.9039 111.1157 111.1557 111.5047 111.9876 107.2412 124.1848 127.6637 108.1265 124.2368 127.4894 108.2603 122.5394 125.0457 112.36 119.9235 125.7322 114.3443 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D78 D79 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 12 12 12 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 3 3 10 10 16 16 3 3 10 10 14 14 4 4 11 11 17 17 4 4 11 11 14 14 10 10 20 20 21 21 5 5 12 12 7 7 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 19 19 19 2 13 18 2 13 18 2 13 18 3 14 16 3 14 16 3 14 16 19 20 21 19 20 21 19 20 21 4 14 17 4 14 17 4 14 17 7 19 7 19 7 19 9 13 9 13 9 13 5 17 5 17 5 17 9 12 9 12 9 12 6 16 6 16 6 16 8 18 8 18 8 18 6 13 6 13 8 15 8 1.9273 119.7653 -118.0962 -116.7476 1.0905 123.2289 122.7664 -119.3956 2.7429 75.7734 -158.9971 -57.4643 -162.3804 -37.1509 64.3819 -47.5584 77.6711 179.2039 121.3226 1.2946 -118.055 -2.5307 -122.5587 118.0917 -115.2567 124.7154 5.3657 -76.2986 158.0221 56.8339 161.0749 35.3957 -65.7926 49.1955 -76.4838 -177.672 51.8041 -125.6245 175.4483 -1.9803 -72.9164 109.655 2.4261 -176.2745 -122.0119 59.2876 125.7821 -52.9184 -23.2933 158.4059 109.6655 -68.6352 -147.0862 34.6131 -3.3121 175.3784 122.9768 -58.3326 -125.9905 52.7001 23.8335 -157.4176 -110.064 68.6849 146.9505 -34.3006 -178.5221 1.4525 -58.7581 121.2165 61.4174 -118.608 0.2468 -178.4496 178.4711 -0.2254 3.0259 -176.947 -179.6219 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.73039999999986 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152042 0.000000 3.658973 5.520033 0.000000 5.563009 3.739155 5.404581 0.000000 3.786032 4.936189 3.334858 5.429257 0.000000 5.042494 3.749474 5.430569 3.336086 3.396864 0.000000 5.309970 3.328702 6.451603 3.406313 7.246835 5.805953 0.000000 5.147160 5.175899 5.699915 5.623089 7.802509 7.772120 3.334102 0.000000 4.986314 5.013687 3.026001 3.013979 4.639091 4.634337 4.745653 4.982618 0.000000 1.794928 2.884648 2.855787 4.114683 3.835407 4.502072 4.104272 4.036415 3.306760 0.000000 2.895999 1.793903 4.130797 2.870004 4.483278 3.820391 2.813845 4.034427 3.337174 1.629000 0.000000 2.755035 3.860942 1.735168 3.959730 2.819472 3.991430 5.064167 5.097637 2.451951 1.568163 2.513598 0.000000 3.897340 2.775376 3.966905 1.734276 3.992147 2.820798 3.547231 5.059566 2.455126 2.502971 1.571980 2.349623 0.000000 3.916222 3.925394 2.712460 2.703882 3.765280 3.762966 4.323553 4.845242 1.216981 2.303764 2.326851 1.501443 1.504003 0.000000 2.719638 3.908955 3.235737 4.844575 5.199048 5.937512 4.018042 2.754083 3.605850 1.554805 2.537821 2.618725 3.535838 3.036054 0.000000 3.191519 3.744997 2.768836 3.858768 1.698360 2.726638 5.626959 6.347428 3.189874 2.549564 2.937255 1.507540 2.329014 2.161998 3.945777 0.000000 3.815820 3.156705 3.860738 2.767076 2.726113 1.698753 4.924512 6.332813 3.186684 2.948206 2.541404 2.327674 1.509318 2.160009 4.337225 1.338891 0.000000 3.778056 2.691970 4.843034 3.304290 5.880982 5.173124 1.711676 2.722273 3.688627 2.440614 1.507461 3.515318 2.626310 3.074343 2.367690 4.298893 3.923945 0.000000 3.693773 3.677017 4.468058 4.356564 6.173869 6.128490 2.703678 1.705748 3.827502 2.406660 2.374843 3.551132 3.489151 3.386855 1.487687 4.697818 4.674450 1.332032 0.000000 2.632288 4.358249 3.764659 5.862471 5.679022 6.709040 4.680289 2.966730 4.660692 2.219156 3.329013 3.388860 4.499221 4.062952 1.096039 4.648120 5.161032 3.124186 2.129455 0.000000 3.490664 4.828057 2.745265 5.084735 5.345298 6.334675 4.639663 3.002616 3.196004 2.221724 3.261542 2.650981 3.873090 2.959332 1.094426 4.137920 4.655851 3.070997 2.118165 1.766716 0.000000 0.2861220 0.1946687 0.1604013 -100.73619 -100.73004 -100.72654 -18.81396 -10.04137 -10.03963 -10.03725 -10.03008 -10.02931 -10.01478 -10.01385 -9.99873 -9.99651 -9.95745 -9.23516 -9.23392 -9.22796 -9.22382 -9.21839 -9.21685 -9.21034 -9.20685 -7.06097 -7.05974 -7.05347 -7.04997 -7.04705 -7.04597 -7.04581 -7.04473 -7.04426 -7.04317 -7.04006 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202641 0.000000 3.641204 5.623104 0.000000 5.636340 3.673395 5.720567 0.000000 3.749148 4.994695 3.378490 5.610433 0.000000 5.039104 3.705616 5.620477 3.370849 3.521529 0.000000 5.437269 3.431869 6.629994 3.420366 7.407672 5.911743 0.000000 5.336974 5.363137 5.808027 5.773474 7.954066 7.932770 3.423807 0.000000 5.177598 5.193495 3.292456 3.285672 4.871877 4.874707 4.868531 5.051008 0.000000 1.865645 2.968920 2.875556 4.209653 3.892408 4.575898 4.189630 4.126875 3.435314 0.000000 2.937530 1.878436 4.200656 2.908501 4.565042 3.892738 2.887954 4.113638 3.453575 1.629294 0.000000 2.812646 3.912813 1.833225 4.072645 2.912948 4.079631 5.130722 5.165917 2.563770 1.569600 2.500363 0.000000 3.925173 2.817814 4.082623 1.825902 4.085423 2.915269 3.631651 5.142920 2.566514 2.508110 1.585872 2.321439 0.000000 4.080008 4.085107 2.896832 2.882829 3.973659 3.971678 4.414292 4.894991 1.226505 2.403437 2.414371 1.573642 1.571626 0.000000 2.801132 4.015862 3.245757 4.994299 5.252740 6.033973 4.125274 2.851479 3.722646 1.558451 2.552116 2.628584 3.567050 3.102319 0.000000 3.142020 3.746395 2.849329 3.983369 1.766923 2.815386 5.718433 6.442527 3.381542 2.542502 2.944487 1.526922 2.349357 2.326394 3.956966 0.000000 3.776458 3.109714 3.994221 2.839352 2.818285 1.766021 4.995242 6.430970 3.384148 2.950279 2.540763 2.345036 1.529739 2.325846 4.366907 1.367062 0.000000 3.857128 2.783916 4.929985 3.346621 5.968802 5.244534 1.782061 2.802823 3.769932 2.455672 1.507905 3.511102 2.641303 3.112393 2.407465 4.318157 3.934806 0.000000 3.790030 3.794501 4.513822 4.460829 6.247973 6.219284 2.792415 1.784190 3.889999 2.413256 2.382148 3.543497 3.509673 3.405849 1.505747 4.714060 4.697941 1.357656 0.000000 2.678817 4.433478 3.731474 5.986283 5.688417 6.765209 4.780094 3.104512 4.787671 2.209695 3.326049 3.398960 4.516266 4.137873 1.102654 4.628281 5.158649 3.161769 2.168038 0.000000 3.537656 4.945565 2.717058 5.313202 5.365821 6.449445 4.804056 3.133708 3.315685 2.212505 3.296074 2.637440 3.923347 3.005209 1.105711 4.140122 4.701454 3.153261 2.176369 1.777971 0.000000 0.2710053 0.1889822 0.1528351 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= 242 242 242 242 242 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 52400 LenC2= 9136 LenP2D= 26907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.02D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 240 240 240 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -4136.36536105799 -4136.19181765764 0.173543400351 -4136.42577220635 -0.233954548705 -4136.47329578681 -0.047523580461 -4136.56404046778 -0.090744680976 -4136.57348322238 -0.009442754594 -4136.57432531889 -0.000842096513 -4136.57446944058 -0.000144121690 -4136.57449627224 -0.000026831662 -4136.57450222372 -0.000005951479 -4136.57508959177 -0.000587368051 -4136.57508991219 -0.000000320415 -4136.57508948669 0.000000425502 -4136.57509047472 -0.000000988030 -4136.57509052935 -0.000000054637 -4136.57509053162 -0.000000002265 -4136.57509053193 -0.000000000309 -4136.57509053201 -0.000000000085 -4136.57509053200 0.000000000007 -4136.57509053 19 4.125910524960e+03 -1.562156415027e+04 4.452080968488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072406. IVT= 221380 IEndB= 221380 NGot= 983040000 MDV= 424654455 LenX= 424654455 LenY= 424587450 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88687576e-02 -5.45113877e-01 4.47327760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 0.008768602 -0.007403098 0.026469335 0.007020381 0.015993900 0.027166959 0.006512055 -0.039516505 -0.010194255 -0.009733902 0.037430126 -0.013972064 0.032775456 -0.015504277 0.011779861 0.022632829 0.028437946 0.009522156 -0.019233583 0.032354005 -0.000991371 -0.037728818 -0.007797148 -0.009983812 -0.005033460 -0.002713406 -0.031926560 -0.004115540 -0.004838518 -0.012237032 -0.005686157 -0.011704109 -0.010301747 -0.010201387 0.032087039 0.017420993 0.005628847 -0.027908305 0.018472163 -0.020470238 -0.005239600 -0.036727847 0.000957039 -0.000434887 -0.001194303 -0.006764614 -0.018342840 0.007623420 -0.014360733 0.015079556 0.007351100 0.022313497 -0.000267207 -0.000211572 0.019550206 -0.010054460 0.004019823 0.002331720 -0.004107386 0.003458193 0.004837802 -0.005550826 -0.005543440 0.039516505 0.017407374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4136.61256949058 -4136.61259343065 -0.000023940075 -4136.61258837403 0.000005056627 -4136.61259624707 -0.000007873043 -4136.61259647838 -0.000000231314 -4136.61259650342 -0.000000025038 -4136.61259651465 -0.000000011230 -4136.61259651492 -0.000000000273 -4136.61259651506 -0.000000000138 -4136.61259651498 0.000000000085 -4136.61259651 10 4.124259995583e+03 -1.548895285746e+04 4.386853045491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072406. IVT= 221380 IEndB= 221380 NGot= 983040000 MDV= 424654455 LenX= 424654455 LenY= 424587450 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.754656 -100.753364 -100.748273 -100.742653 -100.740131 -100.735363 -100.731335 -100.725309 -18.837102 -10.063668 -10.049261 -10.046895 -10.046029 -10.044857 -10.024591 -10.023932 -10.014558 -10.010819 -9.968519 -9.233328 -9.232040 -9.227051 -9.221340 -9.218920 -9.214111 -9.210204 -9.204010 -7.059787 -7.058510 -7.053115 -7.047817 -7.045423 -7.045195 -7.044319 -7.043909 -7.043014 -7.040827 -7.039255 -7.038157 -7.036584 -7.033020 -7.032732 -7.030688 -7.030422 -7.029980 -7.025514 -7.025470 -7.021948 -7.021790 -7.015783 -7.015641 -1.038852 -0.927909 -0.876486 -0.849441 -0.840295 -0.819981 -0.815224 -0.808768 -0.789223 -0.785729 -0.768991 -0.698594 -0.693648 -0.665918 -0.636840 -0.572946 -0.549972 -0.531872 -0.519549 -0.514711 -0.486967 -0.473350 -0.460251 -0.441933 -0.438295 -0.435062 -0.424011 -0.415141 -0.411922 -0.403337 -0.395986 -0.393661 -0.392501 -0.369227 -0.351770 -0.334151 -0.325700 -0.320226 -0.314193 -0.312022 -0.309760 -0.307909 -0.305022 -0.298223 -0.296938 -0.295724 -0.291462 -0.283073 -0.278777 -0.264785 -0.257973 -0.248449 -0.139653 -0.104350 -0.096398 -0.091879 -0.075969 -0.051603 -0.046788 -0.033419 -0.025730 -0.016743 -0.013916 0.048452 0.065998 0.075144 0.087490 0.093970 0.112345 0.131794 0.144985 0.151946 0.174227 0.182847 0.201149 0.221679 0.226817 0.241365 0.245754 0.263026 0.285351 0.289802 0.295230 0.303730 0.323418 0.331036 0.336980 0.352176 0.360671 0.365481 0.369392 0.382204 0.392783 0.408615 0.419135 0.429822 0.435382 0.452300 0.464936 0.466986 0.481964 0.485128 0.490881 0.504709 0.514952 0.530650 0.543506 0.553780 0.574211 0.593812 0.602567 0.606081 0.617916 0.631087 0.643265 0.651386 0.663079 0.665022 0.670196 0.681698 0.689209 0.699336 0.707211 0.712725 0.715787 0.723656 0.742166 0.755483 0.763781 0.765097 0.787960 0.791824 0.826191 0.836817 0.861596 0.871798 0.887042 0.906279 0.916680 0.934019 0.962459 0.996790 1.013324 1.021483 1.049508 1.061892 1.098169 1.117696 1.149637 1.195372 1.210598 1.236649 1.248014 1.333578 1.363108 1.636149 5.798294 5.806517 5.818362 5.819751 5.837849 5.839899 5.842040 5.844515 5.849467 5.855646 5.866579 5.869306 5.874137 5.880187 5.884101 5.890820 5.895536 5.901945 5.910992 5.929440 5.930262 5.934064 5.957934 5.985004 8.635319 8.703368 8.777583 8.815599 8.863214 8.890530 8.937655 8.966714 22.248294 22.371084 22.458033 22.504180 22.530233 22.572779 22.603468 22.615014 22.661416 22.674772 41.466766 217.514975 217.597092 217.678180 217.720409 217.787315 217.809937 217.858804 217.903629 137.016792 137.016788 137.016840 137.016815 137.016799 137.016769 137.016837 137.016854 29.115917 15.953066 15.959645 15.959916 15.956901 15.957151 15.954564 15.955344 15.955345 15.954936 15.955161 21.398707 21.398701 21.398471 21.398677 21.398512 21.398620 21.398253 21.398489 20.478514 20.478490 20.478886 20.478770 20.478386 20.498332 20.499093 20.498321 20.499111 20.478362 20.497734 20.498732 20.478680 20.498004 20.498667 20.498236 20.478875 20.498746 20.498334 20.498590 20.497682 20.497848 20.497760 20.498126 2.684332 1.562299 1.951923 2.303689 2.521116 2.791296 2.666871 2.936927 2.844753 2.819972 2.544967 2.262243 2.395271 2.164441 2.264040 1.790707 1.749371 1.901697 1.803506 1.396467 2.012433 2.054547 1.619772 1.856361 2.066866 1.916446 2.000706 1.701477 2.026604 2.032304 1.990535 2.035626 1.900711 1.773960 1.794706 2.232830 2.242969 2.359765 2.292278 2.367850 2.388265 2.404754 2.402010 2.300003 2.554134 2.414064 2.517458 2.507687 2.594608 2.379731 2.144267 2.085234 2.365253 2.637213 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S 0.74386 1.22398 0.97500 1.01010 1.09503 0.91899 1.80147 1.80022 1.78522 0.22727 0.22749 0.22897 0.90873 0.89219 0.69779 0.91049 0.87927 0.59684 0.74386 1.22397 0.97513 1.01004 1.09487 0.91675 1.80273 1.79753 1.78644 0.22714 0.22774 0.22901 0.92525 0.85715 0.71177 0.93129 0.83394 0.62177 0.74386 1.22398 0.97529 1.00916 1.09782 0.91132 1.80249 1.78360 1.80078 0.22703 0.22890 0.22721 0.92338 0.67926 0.90150 0.92302 0.56394 0.88788 0.74386 1.22397 0.97541 1.00883 1.10043 0.91045 1.80268 1.78478 1.79937 0.22690 0.22878 0.22733 0.92719 0.69474 0.88358 0.91617 0.58370 0.85967 0.74386 1.22397 0.97537 1.00871 1.10426 0.91483 1.78701 1.79980 1.80006 0.22815 0.22683 0.22732 0.72773 0.89418 0.89128 0.62653 0.84254 0.88381 0.74386 1.22397 0.97538 1.00868 1.10451 0.91436 1.79570 1.79053 1.80064 0.22730 0.22772 0.22725 0.84028 0.77438 0.89889 0.77307 0.68272 0.89300 0.74385 1.22398 0.97523 1.00903 1.10099 0.91519 1.79701 1.78733 1.80266 0.22730 0.22820 0.22725 0.85585 0.73108 0.92304 0.80297 0.63668 0.93955 0.74385 1.22399 0.97506 1.00944 1.09997 0.91410 1.78371 1.80279 1.80056 0.22850 0.22678 0.22747 0.68425 0.93002 0.89552 0.57400 0.91436 0.91112 1.13261 0.85900 0.99349 0.84226 0.97365 1.30464 1.07436 0.31287 0.38609 0.17724 1.17464 0.81371 0.71383 0.75867 0.87264 0.83728 0.74790 0.09799 0.07146 0.04642 1.17462 0.81370 0.71127 0.77364 0.88141 0.82649 0.76148 0.03803 0.06786 0.08944 1.17449 0.81372 0.70610 0.81971 0.87520 0.77610 0.87452 0.07944 0.11745 0.11021 1.17450 0.81370 0.70598 0.82166 0.86744 0.79071 0.86350 0.05793 0.12394 0.08209 1.17470 0.81361 0.79081 0.32301 0.68657 0.86978 0.87835 0.17286 0.01747 0.04052 1.17424 0.81412 0.72665 0.63783 0.82209 0.90319 0.96182 0.04952 0.12124 0.23131 1.17442 0.81391 0.73436 0.62415 0.80867 0.89576 0.84399 -0.01331 -0.08031 0.19476 1.17443 0.81391 0.73528 0.61416 0.83994 0.86252 0.84306 0.00683 -0.10055 0.19556 1.17440 0.81394 0.73572 0.58981 0.85181 0.83802 0.87094 0.00282 -0.09706 0.21179 1.17450 0.81393 0.75015 0.60856 0.78431 0.92575 0.81955 -0.00234 0.00734 0.21322 0.50299 0.20215 0.50251 0.20825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C H H 0.077097 0.083603 0.089575 0.102150 0.093763 0.097763 0.072817 0.054513 -0.056200 -0.134522 -0.137937 -0.346932 -0.301443 0.232339 -0.442001 0.003609 0.014865 0.007825 -0.094977 0.294855 0.289238 0.00000 -6.06795900e-02 -6.20798367e-01 3.26212962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1542 -1.5779 0.8292 1.7892 -160.8396 -160.4682 -171.4988 4.5049 0.5502 -0.6030 3.4293 3.8007 -7.2300 4.5049 0.5502 -0.6030 4.7808 -37.4629 -42.2738 -9.2012 -15.3597 -19.5390 -1.0860 -11.0160 -22.4684 1.8346 -4589.6288 -2833.4212 -1577.5192 73.4088 -73.4651 81.5458 -10.1089 -96.6714 -18.1668 -1215.4564 -1029.6738 -725.0497 -6.2056 -27.6492 26.9269 0 -4136.6125965 5.755E-9 1.457E-4 2.5495908,2.8257218,-5.3753126,3.3492945,0.4090637,-0.4483218 C01 [X(C10H2Cl8O1)] -0.0606796 -0.6207984 0.326213 @ 0.000012514 0.000003951 0.000098803 -0.000078096 -0.000051773 0.000100076 -0.000050625 0.000284314 0.000035940 0.000106691 -0.000217372 0.000026106 -0.000168515 0.000151526 -0.000076731 -0.000089035 -0.000182359 -0.000088154 0.000152894 -0.000286977 0.000055199 0.000265861 0.000020406 0.000073582 0.000022740 -0.000003652 -0.000075736 0.000129971 -0.000060157 -0.000042735 0.000135601 0.000100500 -0.000111369 -0.000044975 -0.000279340 0.000032116 -0.000094173 0.000262360 0.000007288 -0.000161376 -0.000019869 -0.000186919 0.000122824 0.000035648 0.000064082 0.000244622 -0.000212914 0.000128269 0.000107261 0.000257411 0.000100368 -0.000226542 0.000303097 -0.000002860 -0.000422831 -0.000064764 -0.000155860 0.000004258 -0.000029258 0.000038890 0.000030930 -0.000010776 -0.000020355 419.73039999999986 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227075 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H2Cl8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.73039999999986 0 1 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16499.inp" -scrdir="/scratch/" chk=000227075-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 000227075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000428 0.000169 0.012277 0.002636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.133571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2841.2271554195 258 560 258 103 103 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 21 21 21 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 0 419.73039999999986 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202641 0.000000 3.641205 5.623104 0.000000 5.636340 3.673395 5.720567 0.000000 3.749148 4.994696 3.378490 5.610433 0.000000 5.039103 3.705616 5.620477 3.370849 3.521530 0.000000 5.437268 3.431869 6.629994 3.420366 7.407672 5.911743 0.000000 5.336974 5.363137 5.808027 5.773474 7.954066 7.932770 3.423807 0.000000 5.177598 5.193496 3.292456 3.285672 4.871877 4.874707 4.868532 5.051008 0.000000 1.865645 2.968920 2.875557 4.209654 3.892409 4.575898 4.189630 4.126875 3.435314 0.000000 2.937529 1.878436 4.200657 2.908501 4.565042 3.892737 2.887954 4.113639 3.453575 1.629295 0.000000 2.812646 3.912813 1.833226 4.072645 2.912948 4.079630 5.130722 5.165917 2.563770 1.569601 2.500363 0.000000 3.925172 2.817815 4.082623 1.825902 4.085423 2.915269 3.631652 5.142920 2.566514 2.508110 1.585872 2.321439 0.000000 4.080007 4.085106 2.896832 2.882828 3.973659 3.971678 4.414292 4.894991 1.226506 2.403437 2.414370 1.573642 1.571625 0.000000 2.801131 4.015862 3.245758 4.994299 5.252741 6.033973 4.125275 2.851479 3.722647 1.558451 2.552116 2.628585 3.567050 3.102319 0.000000 3.142020 3.746395 2.849330 3.983369 1.766923 2.815386 5.718434 6.442527 3.381542 2.542503 2.944487 1.526922 2.349357 2.326394 3.956967 0.000000 3.776457 3.109714 3.994221 2.839352 2.818285 1.766021 4.995242 6.430970 3.384148 2.950279 2.540762 2.345035 1.529738 2.325845 4.366907 1.367062 0.000000 3.857128 2.783916 4.929985 3.346621 5.968803 5.244534 1.782062 2.802822 3.769933 2.455673 1.507905 3.511103 2.641304 3.112393 2.407465 4.318158 3.934807 0.000000 3.790031 3.794501 4.513823 4.460829 6.247974 6.219284 2.792416 1.784189 3.890000 2.413256 2.382149 3.543498 3.509674 3.405849 1.505747 4.714061 4.697941 1.357656 0.000000 2.678817 4.433478 3.731475 5.986283 5.688417 6.765209 4.780094 3.104512 4.787672 2.209695 3.326050 3.398961 4.516266 4.137873 1.102654 4.628282 5.158649 3.161769 2.168038 0.000000 3.537656 4.945566 2.717058 5.313202 5.365822 6.449445 4.804057 3.133708 3.315686 2.212505 3.296075 2.637441 3.923348 3.005210 1.105711 4.140123 4.701455 3.153261 2.176369 1.777971 0.000000 C10H2Cl8O 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 0 419.73039999999986 AuxInfo=1/0/N:15,19,18,16,17,14,10,12,13,11,8,7,5,6,1,3,4,2,9/CRV:2.3,3.3,4.3,5.3,6.3,19.1/rA:21ClClClClClClClClO1CCCCC3CC3C3C3C3HH/rB:;;;;;;;;s1;s2s10;s3s10;s4s11;s9s12s13;s10;s5s12;s6s13s16;s7s11;s8s15s18;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.2710053 0.1889822 0.1528351 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= 52400 LenC2= 9136 LenP2D= 26907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.02D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 238 240 240 241 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -4136.42235938382 -4136.29168512159 0.130674262235 -4136.48888257242 -0.197197450831 -4136.49891904563 -0.010036473217 -4136.60048159479 -0.101562549158 -4136.61102499568 -0.010543400891 -4136.61207322542 -0.001048229735 -4136.61221117443 -0.000137949010 -4136.61223343409 -0.000022259657 -4136.61223757657 -0.000004142481 -4136.61260091495 -0.000363338379 -4136.61260083570 0.000000079244 -4136.61260052022 0.000000315478 -4136.61260169326 -0.000001173039 -4136.61260178771 -0.000000094449 -4136.61260179093 -0.000000003218 -4136.61260179123 -0.000000000300 -4136.61260179126 -0.000000000027 -4136.61260179142 -0.000000000162 -4136.61260179 19 4.124259860473e+03 -1.548895243847e+04 4.386852820781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072814. IVT= 221788 IEndB= 221788 NGot= 939524096 MDV= 381138143 LenX= 381138143 LenY= 381071138 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= 33411 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566857949. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.42D-14 1.52D-09 XBig12= 4.12D+02 8.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.42D-14 1.52D-09 XBig12= 1.26D+02 2.37D+00. 63 vectors produced by pass 2 Test12= 2.42D-14 1.52D-09 XBig12= 1.34D+00 1.77D-01. 63 vectors produced by pass 3 Test12= 2.42D-14 1.52D-09 XBig12= 3.12D-03 4.26D-03. 63 vectors produced by pass 4 Test12= 2.42D-14 1.52D-09 XBig12= 3.18D-06 1.18D-04. 35 vectors produced by pass 5 Test12= 2.42D-14 1.52D-09 XBig12= 7.18D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 2.42D-14 1.52D-09 XBig12= 1.80D-13 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.935 -1.646 201.371 21.740 6.686 136.832 331.989 -7.752 423.535 71.760 28.709 275.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.800S Mon Jan 8 09:46:32 2018 -100.75466 -100.75338 -100.74828 -100.74265 -100.74014 -100.73538 -100.73131 -100.72529 -18.83711 -10.06367 -10.04926 -10.04689 -10.04604 -10.04486 -10.02460 -10.02394 -10.01456 -10.01082 -9.96852 -9.23334 -9.23205 -9.22706 -9.22133 -9.21892 -9.21413 -9.21018 -9.20399 -7.05979 -7.05852 -7.05312 -7.04781 -7.04543 -7.04520 -7.04433 -7.04392 -7.04302 -7.04084 -7.03926 -7.03817 -7.03656 -7.03301 -7.03273 -7.03069 -7.03041 -7.02999 -7.02553 -7.02549 -7.02193 -7.02177 -7.01577 -7.01562 -1.03886 -0.92791 -0.87649 -0.84944 -0.84030 -0.81998 -0.81522 -0.80877 -0.78923 -0.78573 -0.76899 -0.69859 -0.69365 -0.66592 -0.63684 -0.57295 -0.54998 -0.53187 -0.51955 -0.51471 -0.48697 -0.47335 -0.46025 -0.44194 -0.43830 -0.43506 -0.42401 -0.41514 -0.41192 -0.40334 -0.39599 -0.39366 -0.39250 -0.36923 -0.35177 -0.33416 -0.32570 -0.32023 -0.31420 -0.31203 -0.30976 -0.30791 -0.30502 -0.29821 -0.29694 -0.29571 -0.29146 -0.28307 -0.27876 -0.26479 -0.25798 -0.24845 -0.13967 -0.10435 -0.09640 -0.09188 -0.07597 -0.05160 -0.04679 -0.03342 -0.02573 -0.01674 -0.01392 0.04845 0.06599 0.07512 0.08749 0.09396 0.11234 0.13178 0.14499 0.15191 0.17422 0.18284 0.20116 0.22169 0.22680 0.24136 0.24574 0.26297 0.28533 0.28979 0.29521 0.30374 0.32339 0.33100 0.33696 0.35213 0.36065 0.36545 0.36943 0.38220 0.39278 0.40864 0.41914 0.42981 0.43539 0.45227 0.46493 0.46702 0.48194 0.48512 0.49089 0.50469 0.51492 0.53063 0.54351 0.55377 0.57420 0.59380 0.60257 0.60608 0.61789 0.63108 0.64325 0.65136 0.66306 0.66499 0.67016 0.68168 0.68919 0.69933 0.70719 0.71269 0.71578 0.72364 0.74215 0.75547 0.76374 0.76509 0.78797 0.79184 0.82619 0.83680 0.86156 0.87178 0.88705 0.90628 0.91665 0.93398 0.96245 0.99679 1.01332 1.02148 1.04951 1.06191 1.09815 1.11769 1.14963 1.19537 1.21055 1.23664 1.24799 1.33359 1.36311 1.63615 5.79827 5.80651 5.81836 5.81973 5.83785 5.83989 5.84203 5.84452 5.84946 5.85564 5.86658 5.86929 5.87413 5.88018 5.88410 5.89085 5.89554 5.90194 5.91097 5.92944 5.93025 5.93409 5.95796 5.98500 8.63533 8.70336 8.77758 8.81560 8.86321 8.89052 8.93765 8.96670 22.24829 22.37108 22.45803 22.50418 22.53023 22.57278 22.60347 22.61501 22.66141 22.67476 41.46676 217.51499 217.59709 217.67818 217.72042 217.78731 217.80993 217.85880 217.90363 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 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C H H 0.077028 0.083601 0.089601 0.102233 0.093756 0.097763 0.072796 0.054525 -0.056148 -0.134369 -0.137795 -0.347018 -0.301720 0.232228 -0.442061 0.003643 0.014961 0.007853 -0.094981 0.294866 0.289239 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 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C 0.077028 0.083601 0.089601 0.102233 0.093756 0.097763 0.072796 0.054525 -0.056148 -0.134369 -0.137795 -0.347018 -0.301720 0.232228 0.142045 0.003643 0.014961 0.007853 -0.094981 0.00000 2.10995730e-02 -6.13858642e-01 3.43236230e-01 1.99935125e+02 -1.64551400e+00 2.01371062e+02 2.17401069e+01 6.68577683e+00 1.36832498e+02 -1.6736 -0.0020 -0.0018 0.0011 6.6690 7.0348 35.3473 56.8732 86.2438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3129 56.8702 86.2418 88.4077 100.7373 114.2933 139.5298 141.1379 152.6517 158.3496 163.0807 169.1764 181.0611 189.5634 224.0723 238.4822 247.1280 265.7654 312.1495 326.9210 331.9004 337.1821 357.1329 449.5833 473.0916 488.7569 514.9961 548.9163 558.5847 604.8320 638.7793 669.8871 717.5548 733.2802 790.8160 803.4119 835.1210 875.4733 883.1020 909.1294 937.4903 992.1141 1013.4211 1055.5891 1087.1486 1122.4522 1137.1865 1158.0390 1183.2180 1191.8392 1295.1661 1457.5813 1578.7948 1639.3370 1750.1269 3013.6878 3076.7747 17.4048 22.7525 22.9743 32.9815 26.3967 14.7088 29.9469 30.4785 28.6376 33.4514 27.2356 32.3503 32.3171 14.4916 17.9690 17.2891 19.0427 4.0048 15.5659 11.2859 14.9093 9.9198 19.7892 15.1224 10.3606 7.3775 9.1124 8.3872 8.1946 11.9196 11.5072 12.1653 6.6123 10.5026 10.4797 11.1117 11.1963 9.0073 5.4908 7.7069 6.8459 5.1976 4.2083 9.4274 4.5231 3.9896 9.0907 11.9322 2.7525 2.0117 1.6811 1.0859 12.0353 9.3321 13.1298 1.0626 1.0999 0.0128 0.0434 0.1007 0.1519 0.1578 0.1132 0.3435 0.3577 0.3932 0.4942 0.4268 0.5455 0.6242 0.3068 0.5316 0.5793 0.6852 0.1667 0.8936 0.7107 0.9677 0.6645 1.4871 1.8009 1.3662 1.0384 1.4239 1.4889 1.5065 2.5691 2.7664 3.2164 2.0059 3.3272 3.8615 4.2258 4.6007 4.0675 2.5229 3.7530 3.5450 3.0142 2.5465 6.1892 3.1496 2.9615 6.9265 9.4279 2.2705 1.6836 1.6615 1.3593 17.6749 14.7763 23.6944 5.6862 6.1346 0.3368 0.0355 0.3114 0.0041 0.2244 1.2286 0.2102 0.0545 0.1707 0.0724 0.1914 0.0332 0.0278 2.5208 0.6691 0.8783 0.3028 3.2593 0.4910 1.8118 0.1723 1.2072 1.5787 15.0342 12.0805 16.9339 14.6817 15.4644 3.1455 24.6721 8.6515 50.8732 46.6861 19.2260 2.0343 25.0507 16.0068 0.9494 19.1648 38.7728 42.4053 56.4924 8.9511 4.7509 8.1926 24.5952 20.8422 42.0345 61.7805 25.4816 29.9165 22.6772 85.4602 71.3485 177.3482 0.8963 0.0753 17 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 -0.21 -0.18 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