Gaussian 09 GINC-KIMIK2079 CBGUSER 000190219 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.51056099999988 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,1,5,3,4,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.1,13.4/rA:31ClP4OOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4803.inp" -scrdir="/scratch/" chk=000190219.chk nprocshared=4 mem=3GB #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 000190219 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 35 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 8 9 8 10 11 14 9 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.0283 1.6235 1.6437 1.4657 1.4614 1.4582 1.5412 1.5291 1.5319 1.1233 1.5417 1.5294 1.5321 1.1206 1.1095 1.1024 1.1069 1.1084 1.0954 1.095 1.1007 1.0969 1.0962 1.0954 1.0955 1.0949 1.0989 1.0973 1.0963 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 8 8 8 10 10 11 9 9 9 12 12 13 3 3 3 6 6 16 4 4 4 7 7 18 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 10 11 14 11 14 14 12 13 15 13 15 15 6 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1886 99.9252 113.9115 104.0823 116.1283 118.2123 119.6414 116.0814 111.2563 109.9178 107.2835 110.9621 108.7779 108.5257 110.7426 108.4632 109.5794 111.5168 108.3878 108.1017 107.0592 101.3239 112.9061 112.5412 113.2663 109.1595 111.1964 110.5868 100.7733 112.3773 111.942 109.3846 111.2332 112.1498 111.4993 107.3049 107.1373 107.2499 110.8822 111.6903 112.0895 107.0283 106.9949 107.8953 111.2958 112.1224 110.8733 107.5742 107.4158 107.3344 110.7351 111.7765 112.2212 106.9982 106.9387 107.9011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 2 2 2 2 2 2 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 12 12 12 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 12 12 12 15 15 15 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 9 9 9 6 16 17 7 18 19 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 18 19 4 18 19 4 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -58.4032 45.2464 176.9984 -101.714 152.9265 22.3991 -107.756 134.1837 17.5693 81.4744 -44.1061 -159.7249 102.8248 -146.7035 -22.2829 -133.8601 -23.3884 101.0321 -16.0418 94.4299 -141.1495 -174.48 65.3404 -54.9547 62.8039 -57.3757 -177.6708 -56.5125 -176.692 63.0129 179.9984 60.7195 -60.4999 -56.5142 -175.7931 62.9875 62.9532 -56.3257 -177.5451 55.7234 -179.6995 -56.1386 178.402 -57.0209 66.5401 -63.7957 60.7813 -175.6577 -174.5713 64.8793 -55.0699 64.5432 -56.0062 -175.9554 -54.3386 -174.888 65.1628 179.8556 60.6564 -60.7265 -57.9364 -177.1356 61.4814 61.1157 -58.0834 -179.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35836 LenC2= 6863 LenP2D= 21450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.74D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00249 0.00312 0.00340 0.00372 0.00405 0.00445 0.00697 0.01133 0.02061 0.03630 0.03684 0.04612 0.04658 0.04785 0.04988 0.05053 0.05403 0.05416 0.05503 0.05536 0.05561 0.05589 0.05605 0.05614 0.05650 0.05831 0.06198 0.11441 0.12016 0.12192 0.13409 0.13977 0.14365 0.15554 0.15970 0.15992 0.16001 0.16002 0.16009 0.16020 0.16026 0.16034 0.16066 0.16149 0.16239 0.16495 0.16747 0.17040 0.17685 0.18008 0.18094 0.21467 0.22176 0.23634 0.24355 0.25100 0.28006 0.28884 0.29330 0.29371 0.29682 0.29909 0.31430 0.31705 0.32285 0.32677 0.32821 0.32959 0.33700 0.33912 0.33993 0.34021 0.34057 0.34138 0.34160 0.34190 0.34197 0.34240 0.34281 0.34711 0.34833 0.37769 0.39295 0.40990 0.44303 0.76290 RFO step: Lambda=-5.06119404D-08. 1 2 3 0.00267218 0.00000286 0.00000000 0.00000158 0.00000001 0.00000001 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 A50 A51 A52 A53 A54 A55 A56 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 4.34939 3.21286 3.25250 2.98425 2.83543 2.83770 2.89926 2.91869 2.92699 2.09339 2.90654 2.91691 2.92708 2.09589 2.09071 2.09042 2.09074 2.08667 2.08824 2.09239 2.08457 2.08721 2.09009 2.09163 2.08787 2.09264 2.08555 2.08698 2.09001 2.09199 1.79350 1.79242 1.99331 1.77988 2.01799 2.05126 2.11675 2.07259 1.94788 1.89380 1.87347 1.94905 1.89904 1.89853 1.94891 1.88865 1.88887 1.94982 1.89843 1.88728 1.85864 1.89143 1.89024 1.94831 1.95289 1.91947 1.97185 1.89759 1.78338 1.94578 1.94015 1.91824 1.92955 1.93341 1.93622 1.88218 1.89147 1.88938 1.92147 1.95345 1.93815 1.88207 1.87802 1.88812 1.93085 1.93169 1.93971 1.88350 1.88637 1.88993 1.92402 1.95045 1.93861 1.88120 1.87859 1.88847 -0.96649 0.88648 3.13341 -1.69355 2.73582 0.51009 3.06543 0.96711 -1.11467 1.41764 -0.75212 -2.77958 1.07443 3.13564 -0.98786 -3.05389 -0.99267 1.16701 -1.00493 1.05628 -3.06722 -3.09982 1.09793 -1.00090 1.06014 -1.02529 -3.12413 -1.03570 -3.12114 1.06321 3.10871 1.01573 -1.09641 -1.02030 -3.11328 1.05776 1.07584 -1.01714 -3.12928 1.01585 -3.12418 -0.97728 -3.11439 -0.97123 1.17566 -1.07316 1.06999 -3.06630 -3.09272 1.10365 -0.99706 1.07261 -1.01421 -3.11491 -1.00935 -3.09617 1.08631 3.11662 1.02499 -1.08585 -1.01417 -3.10580 1.06654 1.07437 -1.01726 -3.12810 -0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00002 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-0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 4.34944 3.21311 3.25250 2.98431 2.83560 2.83764 2.89921 2.91861 2.92704 2.09338 2.90656 2.91694 2.92702 2.09587 2.09074 2.09041 2.09076 2.08667 2.08826 2.09240 2.08459 2.08723 2.09011 2.09165 2.08788 2.09266 2.08556 2.08699 2.09002 2.09201 1.79329 1.79259 1.99342 1.77983 2.01808 2.05115 2.11607 2.07253 1.94806 1.89373 1.87349 1.94902 1.89898 1.89848 1.94887 1.88860 1.88888 1.94983 1.89838 1.88739 1.85871 1.89148 1.89015 1.94835 1.95297 1.91933 1.97176 1.89759 1.78353 1.94583 1.94007 1.91821 1.92948 1.93351 1.93628 1.88216 1.89148 1.88928 1.92151 1.95352 1.93813 1.88202 1.87801 1.88809 1.93087 1.93172 1.93973 1.88348 1.88637 1.88987 1.92403 1.95049 1.93861 1.88118 1.87857 1.88845 -0.96936 0.88372 3.13051 -1.69266 2.73690 0.51119 3.06572 0.96729 -1.11429 1.41825 -0.75151 -2.77901 1.07372 3.13505 -0.98854 -3.05455 -0.99322 1.16637 -1.00568 1.05565 -3.06794 -3.10001 1.09773 -1.00110 1.05993 -1.02551 -3.12434 -1.03580 -3.12124 1.06312 3.10922 1.01623 -1.09590 -1.01964 -3.11263 1.05843 1.07639 -1.01661 -3.12873 1.01582 -3.12423 -0.97740 -3.11447 -0.97133 1.17550 -1.07313 1.07001 -3.06635 -3.09286 1.10350 -0.99717 1.07255 -1.01428 -3.11495 -1.00953 -3.09635 1.08617 3.11669 1.02504 -1.08580 -1.01417 -3.10582 1.06653 1.07439 -1.01726 -3.12810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.008452 0.002672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432346e-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 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 8 9 8 10 11 14 9 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.3016 1.7002 1.7211 1.5792 1.5004 1.5016 1.5342 1.5445 1.5489 1.1078 1.5381 1.5436 1.5489 1.1091 1.1064 1.1062 1.1064 1.1042 1.1051 1.1072 1.1031 1.1045 1.106 1.1068 1.1049 1.1074 1.1036 1.1044 1.106 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 8 8 8 10 10 11 9 9 9 12 12 13 3 3 3 6 6 16 4 4 4 7 7 18 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 10 11 14 11 14 14 12 13 15 13 15 15 6 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.7599 102.6981 114.2084 101.9798 115.6226 117.5287 121.2806 118.7506 111.6054 108.5068 107.3419 111.6722 108.8068 108.778 111.6641 108.2117 108.2242 111.7163 108.772 108.1333 106.4925 108.3712 108.3029 111.6298 111.8921 109.9776 112.9787 108.7237 102.1801 111.4853 111.1624 109.9069 110.5551 110.7761 110.9369 107.8407 108.3735 108.2532 110.0923 111.9244 111.0476 107.8349 107.6024 108.1815 110.6296 110.6775 111.1374 107.9164 108.0811 108.2849 110.2381 111.7525 111.0742 107.7849 107.635 108.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 2 2 2 2 2 2 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 12 12 12 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 12 12 12 15 15 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 9 9 9 6 16 17 7 18 19 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 18 19 4 18 19 4 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -55.3759 50.7917 179.5312 -97.0334 156.7509 29.2262 175.636 55.4112 -63.8658 81.2247 -43.0931 -159.2581 61.5601 179.659 -56.6002 -174.9748 -56.876 66.8648 -57.5783 60.5206 -175.7386 -177.6066 62.9066 -57.3476 60.7418 -58.745 -178.9992 -59.3414 -178.8282 60.9176 178.1161 58.197 -62.8195 -58.459 -178.3781 60.6054 61.6412 -58.278 -179.2945 58.2041 -179.0022 -55.9941 -178.4412 -55.6476 67.3606 -61.4876 61.3061 -175.6858 -177.1999 63.2342 -57.1271 61.4559 -58.11 -178.4713 -57.8316 -177.3975 62.2411 178.5694 58.7275 -62.2146 -58.1075 -177.9495 61.1085 61.5571 -58.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.51056099999988 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,1,5,3,4,2/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:10.1,13.4/rA:31ClP4OOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.028276 0.000000 2.853118 1.623539 0.000000 2.822221 1.643704 2.576096 0.000000 2.944866 1.465726 2.623005 2.669827 0.000000 4.604816 3.579014 2.415044 3.386293 4.730032 0.000000 3.584186 3.333834 4.793240 2.475621 3.654485 5.821201 0.000000 3.256253 2.668049 1.461410 2.974141 3.954008 1.541184 5.273239 0.000000 3.702647 2.633563 3.879383 1.458202 3.020317 4.690872 1.541657 4.426077 0.000000 4.907643 3.950174 3.352398 3.080135 5.159729 1.529107 5.255483 2.534200 4.148902 0.000000 5.750597 4.974661 3.608848 4.884089 6.113642 1.531903 7.283208 2.516067 6.203010 2.522085 0.000000 3.671497 3.975493 5.186918 2.918681 4.717701 5.827480 1.529363 5.259926 2.527005 5.074947 7.144839 0.000000 5.036871 4.667003 6.156715 3.799189 4.660888 7.121873 1.532122 6.716813 2.494029 6.436635 8.606411 2.530846 0.000000 4.956113 3.523044 2.351337 3.488054 4.385028 1.123328 5.947206 2.160052 4.647083 2.169304 2.168435 6.226170 7.139968 0.000000 2.986800 3.038292 4.615163 2.769570 3.157788 6.062098 1.120564 5.265088 2.188653 5.757396 7.509123 2.162361 2.161000 6.164229 0.000000 3.656251 3.387608 2.000862 3.999939 4.538833 2.217482 6.205922 1.109495 5.447806 3.446289 2.570457 6.164539 7.678625 2.767940 6.068210 0.000000 2.772347 2.746792 2.145980 2.747828 4.186780 2.221007 4.765048 1.102432 4.170794 2.606067 3.146585 4.487749 6.257315 3.034160 4.791672 1.802554 0.000000 4.178358 2.767959 4.030720 2.118184 2.614035 5.085703 2.213881 4.867541 1.106905 4.741116 6.615669 3.506368 2.744869 4.799427 2.564417 5.834841 4.826458 0.000000 4.563501 3.476140 4.440265 1.989738 3.990533 4.685959 2.209566 4.744072 1.108369 3.829446 6.138724 2.775126 2.817440 4.674735 3.125912 5.832884 4.475542 1.807798 0.000000 5.953931 4.824514 4.205163 3.876587 5.896423 2.179772 5.949554 3.492609 4.731773 1.095429 2.806037 5.826446 6.974496 2.491523 6.556152 4.323635 3.686596 5.224273 4.217462 0.000000 5.009901 4.480560 3.947294 3.555278 5.819713 2.190835 5.483915 2.851237 4.624385 1.094998 2.776808 4.991678 6.708177 3.101565 6.001906 3.641572 2.563058 5.389220 4.283530 1.764251 0.000000 4.412140 3.331960 3.190890 2.156464 4.470806 2.187115 4.222833 2.762045 3.076075 1.100728 3.489422 4.165320 5.353382 2.540547 4.795382 3.833333 2.681055 3.711735 2.732997 1.766963 1.767897 0.000000 6.691065 5.742489 4.447634 5.469751 6.810736 2.178942 7.851210 3.480256 6.666853 2.752265 1.096888 7.731077 9.076634 2.527755 8.189924 3.645136 4.079826 7.041540 6.445846 2.588019 3.073101 3.782767 0.000000 5.974084 5.208312 3.666230 5.440138 6.218063 2.188503 7.876605 2.784811 6.797643 3.485388 1.096164 7.845473 9.230180 2.496209 7.972824 2.447921 3.607988 7.099416 6.864088 3.791948 3.809451 4.345352 1.763222 0.000000 5.809108 5.393655 4.128743 5.225796 6.666216 2.192861 7.488902 2.788662 6.574990 2.820816 1.095382 7.131231 8.861793 3.101326 7.718461 2.728158 3.085421 7.132574 6.496653 3.220995 2.631960 3.820108 1.762213 1.771821 0.000000 4.034885 4.729275 5.995524 3.900664 5.375264 6.777354 2.180836 6.072873 3.488162 6.077443 8.047568 1.095503 2.831741 7.220002 2.471570 6.887664 5.228769 4.361398 3.812819 6.862579 5.902842 5.215418 8.686694 8.717102 7.955631 0.000000 4.605107 4.680546 5.749919 3.340071 5.469619 5.984896 2.190639 5.674943 2.838023 4.981884 7.252438 1.094887 2.777037 6.406098 3.094470 6.647073 4.908793 3.852090 2.640622 5.581033 4.836602 4.080162 7.708448 8.063964 7.217280 1.767266 0.000000 2.958434 3.486764 4.481675 2.540022 4.504345 5.050319 2.178103 4.369935 2.742863 4.407090 6.285229 1.098895 3.488573 5.578839 2.537827 5.217809 3.503312 3.777630 3.045912 5.278310 4.223449 3.636358 6.947507 6.964418 6.193021 1.768708 1.767289 0.000000 5.396752 5.386789 6.920954 4.635014 5.378040 7.972430 2.177569 7.442583 3.463400 7.290329 9.429829 2.772229 1.097267 8.068767 2.505775 8.352443 6.882429 3.765689 3.819735 7.884995 7.453168 6.233535 9.953622 10.049623 9.603409 2.629360 3.085080 3.800067 0.000000 5.381363 4.755992 6.275670 4.123355 4.415940 7.427758 2.189848 7.040197 2.757954 6.877637 8.948930 3.493243 1.096268 7.285569 2.500927 7.978373 6.729515 2.549574 3.204303 7.370610 7.294338 5.786167 9.403166 9.492791 9.318371 3.819578 3.806828 4.340938 1.763268 0.000000 5.772407 5.258643 6.618025 4.114327 5.374467 7.238527 2.194703 7.045407 2.764752 6.357545 8.689812 2.821625 1.095406 7.265797 3.096409 8.073355 6.582232 3.094886 2.638579 6.755032 6.607938 5.275903 9.044957 9.405993 8.940192 3.238204 2.623950 3.810112 1.761898 1.771990 0.000000 0.8798887 0.3810502 0.3301998 -9.96651 -9.96469 -9.91611 -9.91125 -9.88967 -9.88595 -9.88189 -9.87633 -9.20024 -7.02427 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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|30 H 1S|2S|31 H 1S|2S 0.74385 1.22400 0.97427 1.01146 1.08648 0.91599 1.79961 1.80145 1.78807 0.22714 0.22722 0.22781 0.88736 0.90851 0.74266 0.91209 0.96389 0.67232 0.74223 1.22733 0.95329 1.02691 1.02597 0.28849 1.83163 1.83331 1.83167 0.16429 0.16451 0.16319 0.59325 0.59859 0.60312 0.28622 0.24219 0.32071 1.13232 0.85942 0.93179 0.94505 1.03288 1.15727 1.26426 0.25417 0.40186 0.48475 1.13232 0.85943 0.92865 0.94631 1.14138 1.10441 1.20670 0.40111 0.37821 0.41078 1.13255 0.85911 0.96137 0.99119 1.16189 1.08786 1.14573 0.43515 0.35895 0.41722 1.17433 0.81420 0.72965 0.52183 0.85736 0.89101 0.86934 -0.00653 0.05474 0.09923 1.17432 0.81421 0.72812 0.52717 0.84986 0.89923 0.87122 0.01712 0.10290 0.06443 1.17446 0.81408 0.75174 0.63574 0.87605 0.80470 0.89437 0.13979 0.11930 0.12161 1.17446 0.81411 0.74852 0.62543 0.75172 0.97508 0.84595 0.04990 0.25070 0.09803 1.17421 0.81428 0.72426 0.70130 0.93360 0.87668 0.91680 0.22571 0.15040 0.22637 1.17423 0.81432 0.72661 0.68637 0.87618 0.92426 0.91974 0.14220 0.23356 0.22526 1.17422 0.81433 0.72619 0.68029 0.93338 0.88350 0.90656 0.23209 0.15364 0.18656 1.17422 0.81432 0.72493 0.69138 0.89059 0.92576 0.90623 0.16695 0.22390 0.19011 0.50629 0.26091 0.50997 0.25288 0.51309 0.25201 0.51346 0.24776 0.51112 0.22791 0.51253 0.26742 0.51546 0.27025 0.51503 0.27973 0.50904 0.20433 0.51395 0.26273 0.51506 0.25915 0.51459 0.27246 0.51421 0.26277 0.51441 0.28017 0.51088 0.25427 0.51263 0.26015 0.51422 0.26005 0.51382 0.27518 0.4644 3.8868 -0.3635 3.9313 -86.6919 -104.7386 -94.3320 -2.3749 3.8384 -1.4667 8.5623 -9.4844 0.9221 -2.3749 3.8384 -1.4667 28.1916 -26.5874 -89.8878 15.0152 -7.2113 -26.3562 15.0523 -12.0628 -25.6374 1.5536 -3202.3648 -1050.9687 -771.5587 -0.8193 -138.9655 -8.0483 81.7558 -118.0220 103.9373 -724.5983 -657.8579 -288.9607 28.5678 -41.8707 2.8800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.51056099999988 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,5,3,4,2;1/E:(1,2,3,4)(5,6)(7,8)(10,11);/CRV:9.1;/rA:31Cl0POOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301598 0.000000 3.149045 1.700173 0.000000 3.162474 1.721149 2.658519 0.000000 3.282080 1.579195 2.776072 2.822893 0.000000 4.807774 4.060004 2.431507 4.545993 5.189435 0.000000 3.862458 3.494976 4.968664 2.534550 3.946631 6.950538 0.000000 3.512538 2.791246 1.500447 3.129734 4.162070 1.534224 5.450317 0.000000 4.024585 2.775543 4.042567 1.501647 3.247533 6.026700 1.538076 4.630492 0.000000 5.865084 4.547533 2.925655 4.885700 5.411624 1.544503 7.414827 2.546443 6.237345 0.000000 5.618858 5.279929 3.801167 5.500100 6.569706 1.548898 7.775049 2.502304 6.973124 2.559588 0.000000 3.985206 4.171789 5.369914 3.022846 5.045879 6.953614 1.543561 5.434026 2.549733 7.600767 7.486256 0.000000 5.292612 4.819989 6.340796 3.866088 4.913153 8.388976 1.548943 6.917540 2.500807 8.718485 9.247551 2.559515 0.000000 4.755377 4.214989 2.608176 5.071250 5.166558 1.107776 7.382234 2.143410 6.542611 2.171591 2.175067 7.476923 8.833901 0.000000 3.180156 3.160290 4.775011 2.781593 3.447401 6.891954 1.109096 5.402892 2.159341 7.473199 7.795629 2.171290 2.167638 7.162096 0.000000 2.900852 2.990811 2.126441 3.417125 4.447286 2.197547 5.394510 1.106356 4.874926 3.518129 2.736231 5.193213 6.927024 2.503707 5.231804 0.000000 3.970869 3.053886 2.125445 2.751982 4.480165 2.200714 5.092337 1.106205 4.181463 2.796436 2.823419 4.963451 6.502863 3.085552 5.269223 1.812175 0.000000 4.452514 2.876306 4.206595 2.132049 2.783248 6.376731 2.199152 5.089361 1.106375 6.423349 7.494480 3.519486 2.721665 6.797261 2.524483 5.444004 4.765629 0.000000 4.909806 3.613127 4.586456 2.043021 4.185416 6.284401 2.193456 4.958996 1.104220 6.355097 7.104696 2.783644 2.814093 6.950873 3.090037 5.304404 4.285135 1.809783 0.000000 6.787213 5.561784 3.901958 5.986659 6.333305 2.192063 8.514194 3.505948 7.333473 1.105052 2.821201 8.689719 9.816617 2.511182 8.546560 4.363885 3.825527 7.483370 7.441968 0.000000 6.240122 4.825114 3.382409 4.767613 5.778142 2.196524 7.273024 2.832357 6.032513 1.107245 2.809577 7.374217 8.514981 3.099402 7.495059 3.846425 2.631961 6.296997 5.959331 1.787977 0.000000 5.686541 4.071869 2.561122 4.584760 4.663781 2.195442 7.085189 2.788976 5.837086 1.103105 3.521709 7.492317 8.309711 2.526175 7.090118 3.812124 3.106232 5.845091 6.040809 1.790658 1.791079 0.000000 6.580815 6.189830 4.609775 6.503188 7.371758 2.189616 8.833885 3.470308 7.975982 2.796787 1.104503 8.584131 10.295745 2.522569 8.837465 3.751701 3.834465 8.434878 8.094787 2.606106 3.138294 3.815364 0.000000 5.277904 5.407935 4.104860 5.692967 6.771102 2.213976 7.762057 2.755537 7.162861 3.531205 1.106028 7.340712 9.280833 2.529111 7.702589 2.524262 3.190631 7.762987 7.375716 3.831128 3.837466 4.382167 1.786483 0.000000 5.983280 5.520985 4.169803 5.392785 6.885432 2.203544 7.627775 2.780682 6.790216 2.829490 1.106841 7.230850 9.048171 3.104450 7.802904 3.112314 2.649104 7.394967 6.754768 3.197475 2.627249 3.836101 1.784495 1.792306 0.000000 4.327317 4.948277 6.214782 4.019720 5.732041 7.793144 2.192031 6.269537 3.509725 8.551825 8.267052 1.104853 2.828030 8.243346 2.501718 5.883067 5.887701 4.365758 3.814998 9.628588 8.376641 8.456387 9.369974 8.004917 8.054940 0.000000 4.944567 4.858792 5.902088 3.425721 5.761165 7.306024 2.194540 5.840594 2.836324 7.827437 7.739129 1.107379 2.803127 7.958821 3.098500 5.714804 5.181444 3.842590 2.620184 8.912321 7.446404 7.775583 8.825852 7.672651 7.329974 1.788784 0.000000 3.282426 3.694180 4.671378 2.670436 4.841682 6.052355 2.197536 4.543799 2.793270 6.833586 6.495622 1.103625 3.523546 6.569480 2.537373 4.198226 4.123548 3.821425 3.092809 7.898098 6.655158 6.827113 7.598616 6.286065 6.276278 1.787615 1.791967 0.000000 5.602648 5.537170 7.105405 4.705730 5.639343 9.136128 2.191432 7.629426 3.471507 9.590401 9.931545 2.796523 1.104382 9.534686 2.514991 7.502146 7.264430 3.742935 3.822863 10.689602 9.422621 9.216982 11.001486 9.860450 9.755956 2.613835 3.126869 3.819439 0.000000 5.605178 4.873144 6.444515 4.159626 4.611462 8.644155 2.211827 7.232315 2.753699 8.859032 9.647529 3.529377 1.105987 9.019632 2.517183 7.332821 6.898781 2.508215 3.189722 9.935120 8.716036 8.321837 10.656127 9.748116 9.515627 3.833537 3.832883 4.382298 1.785785 0.000000 6.066046 5.418171 6.793597 4.185725 5.619245 8.690246 2.204065 7.251152 2.772781 8.912565 9.470671 2.834270 1.107035 9.250801 3.099922 7.345447 6.682040 3.084017 2.632812 10.009565 8.574078 8.553107 10.513192 9.569932 9.146863 3.213798 2.625625 3.838877 1.784925 1.792656 0.000000 0.9196749 0.2807244 0.2768621 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= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 35836 LenC2= 6661 LenP2D= 20435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.40D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1341.16079709027 -1340.92877908271 0.232018007561 -1341.45279770433 -0.524018621619 -1341.64775392320 -0.194956218867 -1341.71484985948 -0.067095936285 -1341.72384091088 -0.008991051394 -1341.72474758420 -0.000906673321 -1341.72477213010 -0.000024545899 -1341.72477773813 -0.000005608034 -1341.72478094785 -0.000003209719 -1341.72477982631 0.000001121535 -1341.72478152550 -0.000001699187 -1341.72478158095 -0.000000055453 -1341.72478163760 -0.000000056648 -1341.72478163862 -0.000000001018 -1341.72478163876 -0.000000000135 -1341.72478163877 -0.000000000011 -1341.72478164 17 1.338004915333e+03 -5.520875890733e+03 1.663788790436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82702257e-01 1.52918485e+00 -1.43005770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 15 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027145285 0.006470816 0.077796433 0.038230122 0.046748475 0.012516470 0.021994364 -0.010593010 -0.002230157 0.006921365 0.022279925 -0.012305771 -0.053502550 -0.100624162 -0.064905609 0.003465130 -0.000494898 -0.001351179 -0.000119225 -0.004408128 -0.001654421 0.025423029 -0.005029677 0.003215989 -0.010265607 0.014421583 -0.010291852 -0.006750795 0.003574136 -0.008884153 0.005792672 -0.000156907 -0.003089174 0.003720530 0.000324010 0.006573782 -0.005217407 -0.002788933 -0.000042955 -0.000525138 0.004567686 0.009499040 0.002761260 0.004380941 -0.005317076 0.001266379 0.007393611 -0.000999368 -0.002279506 0.001033626 -0.000435114 -0.000551983 -0.000644943 0.001204842 -0.007764688 -0.000886166 -0.001309385 0.004824783 0.002600434 -0.004870603 0.001449682 0.004227488 0.007155127 -0.000322600 -0.001068705 0.000736495 0.002357514 0.003016307 -0.004382116 0.002427639 -0.005748582 0.002067400 -0.001139302 0.004227334 0.006333205 -0.005506812 -0.000154600 0.003116162 0.000035119 0.005887979 -0.005804763 0.002327069 -0.000143519 0.002138010 -0.003911060 0.000580667 0.003431456 -0.000566816 -0.005134623 -0.004194726 0.002572116 0.006141835 -0.003715988 0.100624162 0.018359716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.77597424818 -1341.77598806487 -0.000013816699 -1341.77598768876 0.000000376117 -1341.77598814069 -0.000000451937 -1341.77598814565 -0.000000004954 -1341.77598815201 -0.000000006357 -1341.77598815323 -0.000000001226 -1341.77598815326 -0.000000000026 -1341.77598815324 0.000000000014 -1341.77598815 9 1.336632626854e+03 -5.374102009736e+03 1.591536360937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700726 -76.530206 -18.819424 -18.818250 -18.779042 -9.969109 -9.967836 -9.919117 -9.918349 -9.896642 -9.895722 -9.886160 -9.885433 -9.178870 -7.003619 -6.991855 -6.991472 -6.499802 -4.716123 -4.715957 -4.715703 -0.992417 -0.951678 -0.909899 -0.749153 -0.739446 -0.739216 -0.650925 -0.631312 -0.622747 -0.622438 -0.554384 -0.522649 -0.514976 -0.474369 -0.450988 -0.443571 -0.432861 -0.409586 -0.406196 -0.390954 -0.387519 -0.370559 -0.365222 -0.355082 -0.344816 -0.342392 -0.333780 -0.327055 -0.320247 -0.307687 -0.302936 -0.299916 -0.299256 -0.295431 -0.285416 -0.281059 -0.276483 -0.269180 -0.264529 -0.259297 -0.128550 -0.025978 -0.006782 0.023762 0.063804 0.076138 0.089801 0.096469 0.109099 0.110395 0.112852 0.113586 0.119108 0.122377 0.137927 0.142965 0.151169 0.152810 0.161943 0.169227 0.173966 0.179416 0.186512 0.192032 0.192681 0.195840 0.204696 0.207735 0.220707 0.222745 0.251374 0.259843 0.267669 0.274828 0.284473 0.287911 0.297893 0.306338 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74387 1.22398 0.97455 1.01232 1.08645 0.93189 1.80060 1.80053 1.78518 0.22828 0.22832 0.22994 0.88622 0.88524 0.68091 0.99488 0.98773 0.72815 0.74234 1.22717 0.95578 1.02565 1.04261 0.38610 1.82833 1.82945 1.82918 0.16576 0.16540 0.16542 0.53864 0.55320 0.54475 0.27206 0.20154 0.34727 1.13247 0.85932 0.94132 0.96809 0.99972 1.19148 1.19815 0.33362 0.42883 0.44954 1.13248 0.85932 0.94325 0.95176 1.06207 1.04762 1.27443 0.35159 0.38235 0.49695 1.13278 0.85897 0.97532 1.00756 1.16794 1.08417 1.04279 0.47525 0.41459 0.39744 1.17434 0.81418 0.72774 0.53784 0.83413 0.91160 0.86697 0.03448 0.13693 0.02665 1.17434 0.81421 0.72902 0.52949 0.84589 0.91113 0.85688 0.02092 0.15525 0.03109 1.17450 0.81408 0.75264 0.63076 0.87546 0.82428 0.85734 0.07396 0.11932 0.13211 1.17451 0.81410 0.75164 0.62697 0.67849 0.96968 0.90675 0.03393 0.22669 0.12320 1.17425 0.81436 0.72525 0.69122 0.92036 0.91744 0.86827 0.21965 0.21604 0.13884 1.17426 0.81435 0.72408 0.69824 0.90970 0.89624 0.89685 0.21878 0.18098 0.18234 1.17425 0.81435 0.72538 0.68798 0.93183 0.88884 0.88488 0.23330 0.17218 0.16053 1.17426 0.81435 0.72400 0.69816 0.87029 0.91934 0.91351 0.14515 0.21478 0.21362 0.51375 0.25973 0.51380 0.25106 0.51229 0.25145 0.51196 0.25785 0.51179 0.24145 0.51207 0.26097 0.51085 0.27482 0.50965 0.29199 0.50880 0.24071 0.50989 0.26193 0.51062 0.27199 0.50942 0.28174 0.51051 0.27111 0.50967 0.29358 0.50879 0.25324 0.50955 0.26338 0.51033 0.26850 0.50933 0.28465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl P O O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.209024 1.179365 -0.502542 -0.501814 -0.556798 -0.064858 -0.068234 -0.254446 -0.305967 -0.685674 -0.695824 -0.673511 -0.687459 0.226518 0.235135 0.236264 0.230189 0.246764 0.226960 0.214331 0.198369 0.250490 0.228180 0.217395 0.208841 0.218377 0.196745 0.237964 0.227070 0.221174 0.206019 0.00000 8.61416597e-02 1.61408365e+00 2.15145836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2190 4.1026 0.5468 4.1447 -79.9779 -100.9892 -99.1777 -2.2129 3.9876 -3.2373 13.4037 -7.6076 -5.7961 -2.2129 3.9876 -3.2373 29.5842 -44.6062 -18.8322 12.5794 -7.1883 -4.4521 9.1619 -11.3203 -2.9851 5.6457 -4192.8291 -847.4547 -787.6642 -6.0956 -39.2049 -24.4621 -27.3942 -32.6100 -8.9225 -878.8740 -860.9995 -291.8342 -8.8838 -11.0059 -11.6911 0 -1341.7759882 3.792E-9 1.643E-5 9.9653337,-5.6560751,-4.3092586,-1.6452066,2.964676,-2.4068592 C01 [X(C8H18Cl1O3P1)] 0.0861417 1.6140836 0.2151458 @ 0.000005733 -0.000010935 -0.000010711 -0.000076305 -0.000029320 0.000031507 0.000070510 -0.000033789 -0.000028061 0.000025881 0.000002243 -0.000031312 0.000006813 0.000035653 0.000000682 -0.000024162 -0.000018448 -0.000037804 -0.000007614 -0.000009767 0.000004048 -0.000003819 0.000033497 0.000037885 -0.000014411 0.000005251 0.000006930 -0.000000216 0.000005703 0.000016248 -0.000000407 0.000000312 0.000017069 0.000002908 -0.000005371 0.000005437 0.000016288 -0.000004708 0.000003318 0.000001928 0.000012379 0.000000279 0.000003546 0.000003479 0.000001847 0.000000118 0.000004660 -0.000001336 0.000001088 0.000002033 -0.000008402 0.000004104 -0.000001745 0.000000006 -0.000007548 -0.000001662 0.000003511 0.000003073 -0.000002166 -0.000006606 0.000001372 0.000001884 -0.000001183 -0.000003707 -0.000002966 -0.000009795 0.000005543 0.000007568 -0.000005573 0.000003619 -0.000003378 -0.000000909 -0.000005841 0.000007434 0.000002311 -0.000003451 -0.000002437 0.000003759 0.000000582 0.000005079 0.000003354 0.000002211 -0.000000608 0.000002144 -0.000001656 -0.000002606 0.000003779 -0.000003399 -0.000001917 -0.000002678 -0.000002781 0.000004649 0.000000257 210.51056099999988 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,5,3,4,2;1/E:(1,2,3,4)(5,6)(7,8)(10,11);/CRV:9.1;/rA:31Cl0POOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000190219 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H18ClO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.51056099999988 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,5,3,4,2;1/E:(1,2,3,4)(5,6)(7,8)(10,11);/CRV:9.1;/rA:31Cl0POOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5799.inp" -scrdir="/scratch/" chk=000190219-Freq.chk nprocshared=4 mem=3GB #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 000190219 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 35 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000076 0.084072 0.030703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.1570102732 182 408 182 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.51056099999988 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,5,3,4,2;1/E:(1,2,3,4)(5,6)(7,8)(10,11);/CRV:9.1;/rA:31Cl0POOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301597 0.000000 3.149045 1.700173 0.000000 3.162475 1.721150 2.658520 0.000000 3.282080 1.579196 2.776072 2.822894 0.000000 4.807774 4.060004 2.431507 4.545993 5.189436 0.000000 3.862459 3.494976 4.968663 2.534550 3.946631 6.950538 0.000000 3.512538 2.791246 1.500447 3.129734 4.162071 1.534225 5.450316 0.000000 4.024585 2.775543 4.042567 1.501647 3.247534 6.026699 1.538076 4.630491 0.000000 5.865084 4.547533 2.925656 4.885700 5.411624 1.544503 7.414826 2.546444 6.237345 0.000000 5.618857 5.279929 3.801167 5.500100 6.569707 1.548899 7.775048 2.502304 6.973124 2.559589 0.000000 3.985206 4.171789 5.369914 3.022847 5.045879 6.953614 1.543562 5.434026 2.549734 7.600768 7.486256 0.000000 5.292612 4.819989 6.340796 3.866088 4.913153 8.388976 1.548943 6.917539 2.500807 8.718485 9.247550 2.559515 0.000000 4.755377 4.214989 2.608176 5.071250 5.166558 1.107777 7.382234 2.143411 6.542610 2.171592 2.175067 7.476923 8.833901 0.000000 3.180156 3.160289 4.775010 2.781593 3.447401 6.891954 1.109097 5.402892 2.159341 7.473199 7.795628 2.171290 2.167638 7.162095 0.000000 2.900852 2.990811 2.126441 3.417125 4.447286 2.197548 5.394510 1.106356 4.874925 3.518130 2.736232 5.193212 6.927023 2.503707 5.231803 0.000000 3.970869 3.053886 2.125445 2.751982 4.480165 2.200714 5.092337 1.106204 4.181463 2.796436 2.823419 4.963451 6.502862 3.085552 5.269223 1.812176 0.000000 4.452515 2.876307 4.206596 2.132049 2.783248 6.376731 2.199151 5.089360 1.106374 6.423349 7.494480 3.519486 2.721665 6.797261 2.524483 5.444004 4.765629 0.000000 4.909807 3.613127 4.586456 2.043020 4.185416 6.284401 2.193455 4.958995 1.104219 6.355096 7.104696 2.783645 2.814093 6.950873 3.090037 5.304404 4.285136 1.809782 0.000000 6.787213 5.561784 3.901958 5.986658 6.333305 2.192062 8.514194 3.505948 7.333472 1.105051 2.821201 8.689719 9.816616 2.511182 8.546560 4.363885 3.825526 7.483369 7.441967 0.000000 6.240122 4.825114 3.382409 4.767613 5.778142 2.196524 7.273023 2.832357 6.032512 1.107245 2.809578 7.374218 8.514980 3.099403 7.495058 3.846426 2.631961 6.296997 5.959331 1.787977 0.000000 5.686541 4.071869 2.561122 4.584760 4.663781 2.195442 7.085188 2.788975 5.837086 1.103105 3.521709 7.492317 8.309711 2.526175 7.090117 3.812125 3.106231 5.845091 6.040809 1.790657 1.791079 0.000000 6.580815 6.189830 4.609775 6.503188 7.371758 2.189616 8.833885 3.470308 7.975982 2.796787 1.104503 8.584131 10.295744 2.522569 8.837464 3.751702 3.834465 8.434878 8.094787 2.606106 3.138295 3.815364 0.000000 5.277904 5.407935 4.104860 5.692967 6.771103 2.213977 7.762057 2.755537 7.162861 3.531206 1.106028 7.340712 9.280833 2.529111 7.702589 2.524262 3.190631 7.762987 7.375717 3.831128 3.837467 4.382167 1.786483 0.000000 5.983281 5.520985 4.169803 5.392786 6.885433 2.203544 7.627775 2.780682 6.790216 2.829490 1.106841 7.230850 9.048171 3.104450 7.802904 3.112315 2.649104 7.394967 6.754769 3.197475 2.627249 3.836101 1.784495 1.792306 0.000000 4.327317 4.948277 6.214782 4.019719 5.732041 7.793144 2.192031 6.269536 3.509724 8.551824 8.267052 1.104852 2.828029 8.243346 2.501718 5.883066 5.887701 4.365757 3.814998 9.628587 8.376640 8.456387 9.369973 8.004917 8.054940 0.000000 4.944567 4.858792 5.902087 3.425721 5.761166 7.306024 2.194540 5.840593 2.836324 7.827436 7.739129 1.107379 2.803127 7.958821 3.098500 5.714803 5.181444 3.842589 2.620184 8.912320 7.446403 7.775582 8.825851 7.672651 7.329974 1.788784 0.000000 3.282427 3.694180 4.671377 2.670436 4.841683 6.052355 2.197536 4.543798 2.793270 6.833586 6.495622 1.103625 3.523545 6.569480 2.537373 4.198225 4.123548 3.821425 3.092810 7.898097 6.655158 6.827112 7.598616 6.286065 6.276278 1.787615 1.791967 0.000000 5.602649 5.537170 7.105406 4.705731 5.639343 9.136128 2.191432 7.629426 3.471508 9.590402 9.931546 2.796523 1.104382 9.534687 2.514992 7.502145 7.264430 3.742935 3.822863 10.689602 9.422622 9.216983 11.001487 9.860451 9.755957 2.613835 3.126870 3.819439 0.000000 5.605178 4.873145 6.444516 4.159626 4.611462 8.644156 2.211827 7.232315 2.753700 8.859032 9.647530 3.529377 1.105987 9.019632 2.517183 7.332821 6.898781 2.508215 3.189723 9.935120 8.716036 8.321837 10.656127 9.748117 9.515628 3.833537 3.832884 4.382298 1.785785 0.000000 6.066046 5.418171 6.793598 4.185725 5.619246 8.690246 2.204065 7.251151 2.772782 8.912566 9.470671 2.834270 1.107035 9.250801 3.099923 7.345447 6.682040 3.084018 2.632813 10.009564 8.574078 8.553107 10.513192 9.569932 9.146864 3.213797 2.625626 3.838877 1.784925 1.792657 0.000000 C8H18ClO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.51056099999988 AuxInfo=1/0/N:10,11,12,13,8,9,6,7,5,3,4,2;1/E:(1,2,3,4)(5,6)(7,8)(10,11);/CRV:9.1;/rA:31Cl0POOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s6;s7;s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9196747 0.2807244 0.2768621 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= 7503 NPrTT= 35836 LenC2= 6661 LenP2D= 20435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.40D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1341.21023041050 -1340.71919798805 0.491032422455 -1341.24230450278 -0.523106514726 -1340.26087334539 0.981431157385 -1341.74955300626 -1.488679660871 -1341.75603405211 -0.006481045850 -1341.77490920941 -0.018875157299 -1341.77568810633 -0.000778896919 -1341.77593236248 -0.000244256150 -1341.77595027094 -0.000017908465 -1341.77595117666 -0.000000905712 -1341.77593944454 0.000011732118 -1341.77593914717 0.000000297371 -1341.77593948253 -0.000000335367 -1341.77593973751 -0.000000254975 -1341.77593974967 -0.000000012157 -1341.77593975018 -0.000000000518 -1341.77593975028 -0.000000000096 -1341.77593975027 0.000000000007 -1341.77593975 19 1.336632726470e+03 -5.374102015498e+03 1.591536339005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742846. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.69D-15 1.04D-09 XBig12= 2.20D+02 4.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.69D-15 1.04D-09 XBig12= 1.70D+02 3.25D+00. 93 vectors produced by pass 2 Test12= 7.69D-15 1.04D-09 XBig12= 6.21D-01 1.52D-01. 93 vectors produced by pass 3 Test12= 7.69D-15 1.04D-09 XBig12= 1.23D-04 1.15D-03. 46 vectors produced by pass 4 Test12= 7.69D-15 1.04D-09 XBig12= 4.62D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 7.69D-15 1.04D-09 XBig12= 2.59D-13 9.24D-08. 1 vectors produced by pass 6 Test12= 7.69D-15 1.04D-09 XBig12= 1.01D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.576 2.194 117.424 -4.424 5.003 128.623 219.228 9.371 219.881 -7.764 12.823 261.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.600S 2017-10-23T15:37:24.000+02:00 -100.70071 -76.53021 -18.81942 -18.81826 -18.77905 -9.96911 -9.96784 -9.91912 -9.91836 -9.89664 -9.89573 -9.88616 -9.88543 -9.17886 -7.00360 -6.99184 -6.99146 -6.49981 -4.71613 -4.71596 -4.71571 -0.99242 -0.95168 -0.90990 -0.74915 -0.73944 -0.73922 -0.65093 -0.63131 -0.62275 -0.62244 -0.55438 -0.52265 -0.51498 -0.47437 -0.45099 -0.44357 -0.43286 -0.40959 -0.40620 -0.39096 -0.38752 -0.37056 -0.36523 -0.35508 -0.34482 -0.34239 -0.33378 -0.32706 -0.32025 -0.30769 -0.30294 -0.29992 -0.29926 -0.29543 -0.28541 -0.28105 -0.27648 -0.26918 -0.26453 -0.25930 -0.12855 -0.02598 -0.00678 0.02377 0.06381 0.07614 0.08980 0.09647 0.10910 0.11039 0.11285 0.11359 0.11910 0.12237 0.13793 0.14297 0.15117 0.15281 0.16194 0.16923 0.17397 0.17942 0.18651 0.19203 0.19268 0.19584 0.20469 0.20774 0.22070 0.22274 0.25137 0.25984 0.26766 0.27483 0.28448 0.28792 0.29788 0.30634 0.31841 0.32130 0.33043 0.34674 0.35255 0.35411 0.36502 0.37414 0.38051 0.39543 0.41587 0.42364 0.43758 0.44510 0.45409 0.46601 0.47372 0.48328 0.52344 0.56467 0.62760 0.65358 0.66456 0.70311 0.71232 0.72588 0.75398 0.75891 0.79272 0.82065 0.82319 0.84944 0.88490 0.89086 0.91874 0.94663 0.94913 0.95089 0.97988 1.00165 1.01231 1.03444 1.03886 1.05185 1.06121 1.06825 1.08694 1.11511 1.11621 1.12778 1.14251 1.15428 1.17184 1.21453 1.22548 1.22771 1.23580 1.31013 1.31898 1.45027 1.56635 1.66388 4.58561 4.64532 4.72826 5.88817 5.90343 5.90972 6.20084 8.60967 22.44899 22.46251 22.57705 22.58355 22.62018 22.62588 22.64988 22.65200 41.42652 41.43400 41.48870 166.55700 217.47367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl P O O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.209146 1.179663 -0.502624 -0.501878 -0.556818 -0.064984 -0.068108 -0.254292 -0.306071 -0.685695 -0.695823 -0.673437 -0.687584 0.226549 0.235113 0.236252 0.230145 0.246779 0.226988 0.214343 0.198381 0.250497 0.228186 0.217396 0.208847 0.218349 0.196721 0.237934 0.227089 0.221187 0.206042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl P O O O C C C C C C C C -0.209146 1.179663 -0.502624 -0.501878 -0.556818 0.161565 0.167005 0.212105 0.167696 -0.022473 -0.041394 -0.020433 -0.033266 0.00000 -9.95705207e-02 -1.46885488e+00 7.01241452e-01 1.59575797e+02 2.19368615e+00 1.17423518e+02 -4.42370795e+00 5.00343011e+00 1.28622948e+02 -9.6410 -2.0460 0.0011 0.0016 0.0030 6.6878 20.4173 28.7432 34.3896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6724 28.3377 33.9777 50.6373 63.6772 88.2385 115.3763 140.4702 166.9722 185.5879 196.9259 203.8867 215.6840 229.6961 237.7195 247.0140 275.0664 282.0197 321.0472 366.6065 369.2080 411.3707 420.8767 429.3617 448.6257 499.6052 647.4745 738.3613 815.4620 823.1378 894.5582 902.5648 915.1428 918.5414 924.4418 929.1412 953.9865 957.7638 965.2888 967.3455 1066.7425 1131.4298 1133.2911 1144.3961 1151.7222 1187.5501 1189.4055 1230.4274 1247.2952 1293.1147 1299.2184 1343.7040 1345.1594 1358.2654 1358.3669 1379.1492 1381.7156 1397.8884 1401.9610 1451.2569 1462.7294 1466.2353 1470.3986 1470.7825 1476.5893 1481.7827 1483.0365 1486.7521 1491.1825 2974.0980 2974.6612 2977.6871 2979.0753 2986.6711 2993.2590 3002.1909 3006.3151 3065.3898 3065.9948 3068.3644 3072.1827 3077.4823 3082.2678 3082.9230 3087.6609 3093.4434 3096.3935 3.5241 3.7003 2.4658 4.0007 4.8966 4.5657 3.1201 4.7686 3.4004 2.6372 1.2734 1.1343 1.6191 4.4735 1.3833 1.7058 3.5046 5.5365 3.6474 3.3717 2.5058 2.1175 2.2790 3.4996 5.8980 5.3681 7.9626 9.3008 2.7179 2.6237 2.0133 1.6571 2.0338 1.6787 1.2799 1.6422 1.7261 2.0448 1.5937 1.6800 16.2123 2.2567 2.0362 1.6574 1.7203 1.7904 1.8021 1.2870 1.2223 1.3091 1.3106 1.3709 1.4026 1.3108 1.3912 1.2061 1.2087 1.2087 1.2070 1.0811 1.0621 1.0484 1.0447 1.0510 1.0724 1.0510 1.0522 1.0525 1.0553 1.0362 1.0358 1.0404 1.0375 1.0805 1.0580 1.0808 1.0584 1.1033 1.0994 1.1018 1.0994 1.1026 1.0990 1.0992 1.1065 1.0995 1.0994 0.0008 0.0018 0.0017 0.0060 0.0117 0.0209 0.0245 0.0554 0.0559 0.0535 0.0291 0.0278 0.0444 0.1391 0.0461 0.0613 0.1562 0.2594 0.2215 0.2670 0.2013 0.2111 0.2378 0.3801 0.6994 0.7894 1.9667 2.9875 1.0649 1.0474 0.9493 0.7954 1.0035 0.8345 0.6444 0.8353 0.9256 1.1051 0.8749 0.9262 10.8696 1.7020 1.5408 1.2789 1.3445 1.4877 1.5020 1.1480 1.1204 1.2897 1.3034 1.4584 1.4953 1.4248 1.5124 1.3516 1.3596 1.3916 1.3977 1.3415 1.3389 1.3280 1.3308 1.3395 1.3775 1.3596 1.3635 1.3707 1.3826 5.4003 5.4000 5.4352 5.4250 5.6785 5.5850 5.7397 5.6359 6.1084 6.0890 6.1118 6.1135 6.1527 6.1516 6.1555 6.2150 6.1989 6.2104 0.6135 0.5985 0.4612 0.1298 0.7159 0.2431 2.3262 0.5302 10.5906 2.1116 0.5139 1.4725 1.5318 4.8035 5.2189 1.4384 2.9632 3.7618 3.4178 16.0560 6.9410 8.7145 10.5322 7.8029 107.2869 15.6074 67.3230 144.5769 11.5685 2.9853 77.3936 31.1481 181.9841 49.8657 72.0495 24.1343 100.9241 29.2563 1.1958 0.6323 112.0873 4.0954 1.4563 1.3108 1.4955 2.0001 11.2909 4.5127 1.3547 0.1180 0.6464 2.3500 2.6108 3.9486 0.3517 22.4932 19.7537 17.8412 23.4508 3.1626 5.3037 1.3334 2.8718 8.7459 11.2186 11.9369 10.0126 21.5126 25.9636 29.2920 26.0163 21.3333 25.7037 16.9497 17.0827 13.5785 28.2013 5.3225 16.2116 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