Gaussian 09 GINC-KIMIK2109 CBGUSER 000116795 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.62419999999992 0 1 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18697.inp" -scrdir="/scratch/" chk=000116795.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116795 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 15 16 16 16 9 3 4 18 19 5 20 21 6 22 23 9 24 25 15 26 27 8 10 28 29 11 30 31 32 33 16 34 35 14 36 13 14 37 38 17 39 40 41 17 42 43 44 1.7796 1.5303 1.5338 1.0966 1.0968 1.5317 1.0954 1.0951 1.5319 1.0979 1.0957 1.5248 1.0968 1.0972 1.4693 1.0961 1.0961 1.5323 1.5319 1.0975 1.0979 1.5019 1.0967 1.097 1.0941 1.0942 1.5207 1.0966 1.0946 1.3409 1.0865 1.5328 1.5048 1.0977 1.0965 1.4698 1.0961 1.0967 1.0874 1.2008 1.0946 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 9 9 24 4 4 4 15 15 26 8 8 8 10 10 28 7 7 7 11 11 30 1 1 1 5 5 32 7 7 7 16 16 34 8 8 14 13 13 13 14 14 37 12 12 12 17 17 39 11 11 12 10 10 10 42 42 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 15 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 5 32 33 32 33 33 16 34 35 34 35 35 14 36 36 14 37 38 37 38 38 17 39 40 39 40 40 12 41 41 42 43 44 43 44 44 111.4019 109.7313 109.6085 109.4426 109.3357 107.226 111.0588 108.5024 109.9127 110.5764 109.6118 107.091 112.7598 109.3267 109.3045 109.4134 109.304 106.5403 113.2437 109.2102 109.5713 108.5284 109.3723 106.7007 111.2408 109.6437 109.6878 109.5802 109.5048 107.091 115.7284 107.9727 109.0491 108.5282 108.852 106.3051 113.4703 109.2629 108.5244 108.3579 110.5109 106.4759 111.8869 107.5646 107.6992 110.3347 110.9024 108.3075 113.5677 108.993 110.3034 108.6403 108.4437 106.651 123.416 117.4066 119.1714 113.085 109.3072 108.9845 110.2754 108.4014 106.5671 112.0724 109.0452 109.7128 109.6222 109.4325 106.814 124.2373 119.3865 116.3747 110.8553 110.3753 110.9089 108.0287 108.2273 108.3466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 6 13 6 13 15 17 15 17 17 15 17 15 7 7 7 7 -1 -1 -2 -2 178.3953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6657 176.131 183.9295 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 30 30 31 31 7 7 7 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 13 13 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 15 26 27 15 26 27 15 26 27 1 32 33 1 32 33 1 32 33 12 39 40 12 39 40 12 39 40 11 30 31 11 30 31 11 30 31 16 34 35 16 34 35 16 34 35 14 36 14 36 14 36 42 43 44 42 43 44 42 43 44 12 41 12 41 17 39 40 17 39 40 17 39 40 11 41 11 41 11 41 -178.7268 -56.992 59.8055 59.9148 -178.3504 -61.5529 -57.5858 64.1489 -179.0536 178.3867 56.4412 -59.8232 -60.0869 177.9677 61.7033 57.0866 -64.8589 178.8767 179.612 -59.3308 57.2111 59.0963 -179.8465 -63.3046 -58.7442 62.313 178.8549 -179.2591 59.3743 -57.9576 -57.3626 -178.7292 63.9389 58.9505 -62.4161 -179.7481 -60.9482 179.3346 59.3262 177.6106 57.8935 -62.115 61.5633 -58.1539 -178.1623 -23.3966 95.4489 -145.7726 97.2307 -143.9238 -25.1452 -143.003 -24.1575 94.621 62.378 -58.6502 -174.3683 -175.8087 63.1632 -52.555 -60.7047 178.2671 62.549 177.8525 56.5918 -60.1812 56.3361 -64.9246 178.3024 -58.9611 179.7782 63.0051 118.7424 -62.1594 -119.7221 59.3761 -3.4146 175.6835 -58.9965 -178.6526 61.2591 62.4613 -57.1947 -177.2831 178.0099 58.3538 -61.7345 -179.5474 -0.0103 1.3695 -179.0934 -58.8515 179.5918 62.9277 64.4104 -57.1462 -173.8103 -179.4835 58.9598 -57.7042 117.8671 -61.6827 -4.8582 175.592 -121.1699 59.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 11274 LenP2D= 34874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.07D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00202 0.00272 0.00304 0.00337 0.00349 0.00370 0.00419 0.00456 0.00497 0.00746 0.00912 0.01613 0.02007 0.02708 0.03139 0.03290 0.03407 0.03482 0.03550 0.03603 0.03623 0.03704 0.04022 0.04164 0.04353 0.04537 0.04742 0.04786 0.04813 0.04819 0.04855 0.04874 0.05088 0.05275 0.05445 0.05491 0.05508 0.05574 0.05636 0.05859 0.07480 0.08148 0.08319 0.08358 0.08368 0.08493 0.08577 0.08666 0.09262 0.09546 0.10558 0.11802 0.12170 0.12192 0.12290 0.12333 0.12384 0.12431 0.12944 0.13032 0.14052 0.15009 0.15655 0.15974 0.15987 0.16008 0.16055 0.16090 0.16554 0.19391 0.20925 0.21181 0.21768 0.21844 0.21922 0.22026 0.22063 0.22228 0.22537 0.23250 0.23683 0.24690 0.29011 0.29168 0.29266 0.29340 0.29488 0.29723 0.30067 0.30570 0.31012 0.32052 0.32734 0.33738 0.33895 0.33931 0.33939 0.33988 0.34020 0.34029 0.34034 0.34051 0.34062 0.34073 0.34111 0.34125 0.34155 0.34159 0.34201 0.34258 0.34277 0.34293 0.34309 0.34348 0.34369 0.34400 0.34852 0.35095 0.35362 0.35709 0.35927 0.36469 0.57509 0.59801 1.05226 RFO step: Lambda=-3.70442810D-08. 1 2 3 0.00144857 0.00000145 0.00000000 0.00000090 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.59419 2.91925 2.91823 2.09903 2.09822 2.91710 2.09248 2.09717 2.93846 2.09266 2.09354 2.88715 2.10205 2.09240 2.78688 2.09662 2.09664 2.94084 2.92278 2.09764 2.09544 2.86378 2.09955 2.09327 2.07967 2.08159 2.91812 2.09674 2.09327 2.56714 2.08097 2.95793 2.85951 2.08979 2.09735 2.78705 2.09501 2.09573 2.08374 2.33462 2.09110 2.08997 2.09243 1.96990 1.91223 1.90643 1.90887 1.90735 1.85555 1.96620 1.91355 1.91043 1.90259 1.90845 1.85954 1.95846 1.91779 1.92018 1.90218 1.90210 1.86041 1.99928 1.90727 1.92140 1.86258 1.90952 1.85773 1.97775 1.90240 1.90122 1.91168 1.91355 1.85304 1.99479 1.89334 1.90154 1.89774 1.90854 1.86340 1.98670 1.88712 1.90376 1.91256 1.90579 1.86392 1.94111 1.82183 1.82783 1.96694 1.96640 1.92944 1.96317 1.90565 1.91438 1.91114 1.90816 1.85839 2.17975 2.03773 2.06568 1.97625 1.90384 1.86992 1.92081 1.91703 1.87256 1.98263 1.89679 1.90053 1.91071 1.91224 1.85667 2.18220 2.07489 2.02599 1.93670 1.94583 1.93483 1.88304 1.87661 1.88421 3.12728 3.13752 3.13367 3.15053 3.13916 -1.02202 1.01189 1.00756 3.12956 -1.11972 -1.01851 1.10349 3.13740 3.13228 1.01304 -1.03008 -1.01741 -3.13665 1.10342 1.00729 -1.11195 3.12811 -3.11424 -1.02582 1.00856 1.04074 3.12915 -1.11965 -0.98584 1.10257 3.13696 -3.13700 1.01274 -1.00200 -1.00883 3.14090 1.12616 1.01505 -1.11841 -3.13315 -1.14329 3.10098 0.90286 3.02671 0.98779 -1.21034 1.02343 -1.01549 3.06957 -0.08406 2.03471 -2.21182 2.03972 -2.12469 -0.08804 -2.20844 -0.08967 1.94698 1.10311 -1.02638 -3.04709 -3.05966 1.09404 -0.92668 -1.03736 3.11633 1.09562 3.04654 0.92125 -1.10900 0.92854 -1.19674 3.05620 -1.09998 3.05792 1.02767 2.01620 -1.11681 -2.15161 0.99856 -0.11566 3.03451 -1.05030 3.13343 1.03375 1.07187 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0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00016 -0.00014 -0.00009 0.00015 0.00146 0.00149 0.00147 0.00145 0.00148 0.00146 0.00143 0.00146 0.00144 0.00060 0.00064 0.00065 0.00063 0.00066 0.00068 0.00065 0.00069 0.00070 0.00029 0.00041 0.00038 0.00028 0.00039 0.00037 0.00026 0.00038 0.00035 -0.00028 -0.00034 -0.00038 -0.00035 -0.00042 -0.00046 -0.00033 -0.00040 -0.00044 -0.00020 -0.00019 -0.00028 -0.00026 -0.00025 -0.00034 -0.00026 -0.00025 -0.00034 0.00015 0.00006 0.00022 0.00009 0.00000 0.00016 0.00027 0.00018 0.00034 0.00008 0.00010 0.00010 0.00009 0.00010 0.00011 0.00009 0.00010 0.00011 0.00014 0.00014 0.00014 0.00011 0.00011 0.00011 0.00012 0.00012 0.00013 -0.00022 -0.00027 -0.00024 -0.00030 -0.00022 -0.00027 -0.00025 -0.00025 -0.00023 -0.00027 -0.00027 -0.00025 -0.00026 -0.00026 -0.00025 -0.00003 0.00010 0.00002 0.00016 -0.00043 -0.00038 -0.00042 -0.00044 -0.00039 -0.00042 -0.00044 -0.00039 -0.00043 -0.00012 -0.00025 -0.00009 -0.00022 -0.00007 -0.00020 0.00011 0.00006 0.00007 0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00009 -0.00004 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00007 0.00003 -0.00001 0.00006 0.00000 -0.00007 0.00000 0.00001 0.00013 -0.00005 -0.00002 0.00000 0.00000 -0.00005 0.00007 -0.00008 0.00007 -0.00004 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00013 0.00005 0.00006 0.00008 0.00001 -0.00007 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00002 0.00004 0.00003 -0.00006 -0.00001 0.00001 0.00004 -0.00003 -0.00007 0.00003 0.00003 0.00009 -0.00004 -0.00005 0.00002 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00011 -0.00005 -0.00009 0.00015 0.00142 0.00144 0.00143 0.00143 0.00144 0.00143 0.00139 0.00141 0.00140 0.00024 0.00031 0.00033 0.00027 0.00034 0.00036 0.00030 0.00037 0.00039 0.00018 0.00030 0.00028 0.00018 0.00031 0.00029 0.00017 0.00029 0.00027 -0.00026 -0.00034 -0.00040 -0.00036 -0.00045 -0.00050 -0.00033 -0.00042 -0.00047 -0.00014 -0.00016 -0.00014 -0.00019 -0.00022 -0.00020 -0.00021 -0.00024 -0.00021 0.00153 0.00145 0.00154 0.00155 0.00148 0.00157 0.00172 0.00164 0.00173 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00006 0.00007 0.00008 0.00004 0.00005 0.00005 0.00005 0.00006 0.00007 -0.00036 -0.00042 -0.00039 -0.00044 -0.00038 -0.00044 -0.00033 -0.00032 -0.00031 -0.00035 -0.00034 -0.00032 -0.00035 -0.00035 -0.00033 -0.00005 0.00007 0.00001 0.00012 -0.00075 -0.00069 -0.00072 -0.00071 -0.00064 -0.00068 -0.00069 -0.00063 -0.00066 -0.00017 -0.00028 -0.00020 -0.00032 -0.00017 -0.00028 3.59430 2.91930 2.91830 2.09904 2.09821 2.91716 2.09250 2.09717 2.93842 2.09268 2.09355 2.88715 2.10204 2.09239 2.78693 2.09661 2.09665 2.94079 2.92277 2.09768 2.09545 2.86382 2.09956 2.09329 2.07968 2.08161 2.91815 2.09676 2.09331 2.56715 2.08098 2.95789 2.85954 2.08979 2.09738 2.78708 2.09502 2.09572 2.08376 2.33469 2.09111 2.08999 2.09245 1.96986 1.91228 1.90640 1.90885 1.90736 1.85557 1.96629 1.91350 1.91039 1.90258 1.90842 1.85958 1.95845 1.91772 1.92021 1.90217 1.90216 1.86041 1.99921 1.90727 1.92141 1.86271 1.90947 1.85771 1.97775 1.90240 1.90117 1.91175 1.91347 1.85311 1.99475 1.89337 1.90155 1.89776 1.90855 1.86337 1.98670 1.88711 1.90377 1.91256 1.90581 1.86392 1.94098 1.82188 1.82789 1.96702 1.96641 1.92936 1.96321 1.90563 1.91438 1.91112 1.90816 1.85840 2.17968 2.03774 2.06574 1.97625 1.90385 1.86996 1.92084 1.91697 1.87255 1.98264 1.89683 1.90050 1.91064 1.91227 1.85670 2.18229 2.07485 2.02593 1.93672 1.94580 1.93485 1.88304 1.87660 1.88420 3.12717 3.13747 3.13359 3.15067 3.14059 -1.02058 1.01332 1.00898 3.13100 -1.11828 -1.01712 1.10490 3.13880 3.13253 1.01335 -1.02975 -1.01713 -3.13631 1.10378 1.00759 -1.11158 3.12851 -3.11406 -1.02552 1.00885 1.04092 3.12946 -1.11936 -0.98568 1.10286 3.13723 -3.13725 1.01239 -1.00240 -1.00919 3.14046 1.12567 1.01472 -1.11882 -3.13361 -1.14342 3.10081 0.90272 3.02652 0.98757 -1.21053 1.02322 -1.01573 3.06936 -0.08253 2.03617 -2.21027 2.04127 -2.12321 -0.08647 -2.20673 -0.08803 1.94871 1.10310 -1.02637 -3.04708 -3.05966 1.09406 -0.92665 -1.03737 3.11634 1.09563 3.04660 0.92133 -1.10891 0.92858 -1.19669 3.05625 -1.09993 3.05799 1.02774 2.01584 -1.11723 -2.15200 0.99812 -0.11604 3.03408 -1.05062 3.13311 1.03345 1.07152 -1.02794 -3.12760 3.10136 1.00191 -1.09775 -3.12600 -0.00081 0.00694 3.13213 -1.15697 2.99485 0.97918 0.98829 -1.14308 3.12444 3.01000 0.87863 -1.13704 2.05556 -1.07004 -0.08028 3.07731 -2.13811 1.01947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.006344 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.805456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 15 16 16 16 9 3 4 18 19 5 20 21 6 22 23 9 24 25 15 26 27 8 10 28 29 11 30 31 32 33 16 34 35 14 36 13 14 37 38 17 39 40 41 17 42 43 44 1.902 1.5448 1.5443 1.1108 1.1103 1.5437 1.1073 1.1098 1.555 1.1074 1.1079 1.5278 1.1124 1.1072 1.4748 1.1095 1.1095 1.5562 1.5467 1.11 1.1089 1.5154 1.111 1.1077 1.1005 1.1015 1.5442 1.1095 1.1077 1.3585 1.1012 1.5653 1.5132 1.1059 1.1099 1.4748 1.1086 1.109 1.1027 1.2354 1.1066 1.106 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 9 9 24 4 4 4 15 15 26 8 8 8 10 10 28 7 7 7 11 11 30 1 1 1 5 5 32 7 7 7 16 16 34 8 8 14 13 13 13 14 14 37 12 12 12 17 17 39 11 11 12 10 10 10 42 42 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 15 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 5 32 33 32 33 33 16 34 35 34 35 35 14 36 36 14 37 38 37 38 38 17 39 40 39 40 40 12 41 41 42 43 44 43 44 44 112.8667 109.5628 109.2307 109.3701 109.2833 106.315 112.6551 109.6382 109.4596 109.0106 109.3464 106.5439 112.2116 109.8812 110.0182 108.9868 108.9825 106.5935 114.5501 109.2783 110.0879 106.7181 109.4074 106.4403 113.3166 108.9998 108.9319 109.5312 109.6384 106.1712 114.2931 108.4804 108.9505 108.7325 109.351 106.7649 113.8298 108.1239 109.0776 109.5818 109.1935 106.7946 111.2173 104.3833 104.7267 112.6973 112.6663 110.5486 112.4814 109.1859 109.6856 109.5001 109.3297 106.478 124.8902 116.7536 118.3545 113.231 109.0817 107.1385 110.0543 109.8377 107.2898 113.5964 108.6781 108.8922 109.4757 109.5631 106.3794 125.0308 118.8824 116.0805 110.9649 111.4881 110.8574 107.89 107.5219 107.9573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 6 13 6 15 17 15 17 15 17 7 7 7 -1 -1 -2 179.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7669 179.5463 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 30 30 31 31 7 7 7 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 13 13 37 37 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 15 26 27 15 26 27 15 26 27 1 32 33 1 32 33 1 32 33 12 39 40 12 39 40 12 39 40 11 30 31 11 30 31 11 30 31 16 34 35 16 34 35 16 34 35 14 36 14 36 14 36 42 43 44 42 43 44 42 43 44 12 41 12 41 17 39 40 17 39 40 17 39 40 11 41 11 41 11 179.8607 -58.5574 57.9769 57.7287 179.3106 -64.1552 -58.3564 63.2255 179.7597 179.4666 58.043 -59.0192 -58.2931 -179.7168 63.2211 57.7134 -63.7102 179.2276 -178.4326 -58.7754 57.7865 59.63 179.2872 -64.151 -56.4847 63.1725 179.7344 -179.7366 58.0255 -57.4105 -57.8016 179.9606 64.5245 58.1579 -64.08 -179.516 -65.5054 177.6729 51.7299 173.4176 56.596 -69.3471 58.6382 -58.1834 175.8735 -4.8161 116.5805 -126.7279 116.8675 -121.7359 -5.0443 -126.5344 -5.1377 111.5539 63.2037 -58.807 -174.5856 -175.3054 62.6839 -53.0947 -59.4365 178.5528 62.7742 174.5536 52.784 -63.5409 53.2017 -68.568 175.1072 -63.0242 175.2061 58.8813 115.5199 -63.9884 -123.2784 57.2134 -6.627 173.8648 -60.1776 179.5322 59.2296 61.4134 -58.8769 -179.1794 177.7152 57.4249 -62.8776 -179.1036 -0.0503 0.3974 179.4506 -66.2465 171.6317 56.1442 56.6654 -65.4564 179.056 172.4999 50.378 -65.1095 117.7842 -61.2929 -4.5879 176.335 -122.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741457 0.000000 3.349067 1.544799 0.000000 5.683673 1.544260 2.573938 0.000000 2.838127 2.570281 1.543662 3.951289 0.000000 7.085861 2.572576 3.957560 1.554964 5.142788 0.000000 8.300288 5.864899 5.904326 4.891614 7.206550 5.509574 0.000000 9.360643 6.837630 7.008783 5.622969 8.418013 6.013830 1.556224 0.000000 1.901966 3.951786 2.583970 5.157429 1.527811 6.494667 7.698966 8.958457 0.000000 6.943895 5.225083 4.929115 4.418651 6.220506 5.422315 1.546667 2.606622 6.529243 0.000000 9.172902 6.422763 6.765785 5.023240 8.270490 5.251453 2.573728 1.515447 8.945663 3.164474 0.000000 10.225644 6.936814 7.676204 5.392786 9.195458 5.007187 4.925619 3.966457 10.125387 5.431891 2.548551 0.000000 10.292091 6.484192 7.495447 4.991995 8.937948 4.184786 5.582974 4.931802 10.051991 6.125601 3.642559 1.565272 0.000000 10.063020 6.846726 7.450618 5.355177 8.961305 5.185405 3.628859 2.548960 9.799236 4.403471 1.358473 1.513187 2.570664 0.000000 8.127110 3.893882 5.104653 2.531434 6.433918 1.474755 5.177641 5.306288 7.687248 5.334837 4.321011 3.627916 2.710238 3.978959 0.000000 6.132168 4.806417 4.244673 4.454556 5.281770 5.637306 2.569686 3.973809 5.441528 1.544203 4.613702 6.746092 7.222540 5.758916 5.930018 0.000000 9.081643 5.060797 6.164539 3.611357 7.559988 2.710091 5.196369 4.961526 8.743232 5.550940 3.796812 2.544290 1.474844 3.134072 1.235425 6.413616 0.000000 5.376795 1.110757 2.183869 2.180904 2.799883 2.799499 5.957382 7.041486 4.226242 5.513014 6.779811 7.365341 6.807873 7.152320 4.177023 4.938574 5.367019 0.000000 4.833146 1.110331 2.179252 2.179462 2.799452 2.793340 6.878922 7.751489 4.239784 6.230985 7.189884 7.388102 6.800317 7.499807 4.169573 5.876640 5.360407 1.777507 0.000000 2.892381 2.182261 1.107294 2.810602 2.173147 4.253150 6.125443 7.076701 2.829027 4.993867 6.696220 7.521187 7.458109 7.417253 5.239528 4.520369 6.206262 3.099170 2.532220 0.000000 3.728442 2.181803 1.109773 2.804233 2.179340 4.253704 5.053864 6.276003 2.811285 4.044920 6.239035 7.486965 7.455936 7.052843 5.239113 3.190351 6.204102 2.542302 3.096351 1.776942 0.000000 5.441137 2.184984 2.810263 1.107387 4.249724 2.182817 5.138985 5.686818 5.297831 4.476623 4.905427 5.144107 4.910663 5.283525 2.768432 4.710177 3.656454 3.099307 2.539457 2.592286 3.132696 0.000000 5.936412 2.187091 2.820237 1.107854 4.255821 2.183107 3.821035 4.673573 5.294284 3.412741 4.280592 5.106211 4.913981 4.773701 2.771254 3.477779 3.658299 2.539982 3.099751 3.154620 2.594986 1.776052 0.000000 3.803083 2.804039 2.180380 4.241557 1.112357 5.263933 7.269932 8.573874 2.132908 6.451366 8.543057 9.520206 9.175443 9.191401 6.611195 5.386843 7.769260 2.573890 3.135058 3.091432 2.529497 4.785547 4.443479 0.000000 2.997391 2.806863 2.187005 4.249603 1.107249 5.264577 8.059050 9.183507 2.164355 7.093588 8.889354 9.552244 9.180570 9.479649 6.613701 6.275367 7.773795 3.125097 2.578877 2.539231 3.099513 4.455806 4.796996 1.777778 0.000000 7.516248 2.793880 4.239069 2.184534 5.251387 1.109481 5.608901 6.247716 6.655190 5.698622 5.686780 5.593288 4.680292 5.589398 2.121294 5.746371 3.255874 2.561291 3.111381 4.780511 4.441184 3.094546 2.533733 5.135172 5.431075 0.000000 7.128711 2.787938 4.229107 2.183658 5.241739 1.109492 6.579944 7.041353 6.653924 6.394432 6.175402 5.634175 4.683072 6.035921 2.122662 6.565909 3.259690 3.111341 2.548330 4.427557 4.772728 2.535578 3.094291 5.428407 5.127070 1.774144 0.000000 8.819909 6.605315 6.544363 5.785450 7.719402 6.418919 1.110022 2.179246 8.099769 2.174179 3.505890 5.891184 6.550476 4.503009 6.163413 2.749951 6.199688 6.578283 7.665373 6.851782 5.595408 6.115939 4.685213 7.682449 8.647741 6.391662 7.505308 0.000000 8.249965 5.244686 5.519293 4.270154 6.806447 4.703974 1.108860 2.184537 7.486719 2.181358 2.817244 4.761821 5.112217 3.557576 4.434390 2.837083 4.561480 5.206959 6.248236 5.881453 4.747903 4.710958 3.205067 6.766869 7.611262 4.663699 5.804266 1.780952 0.000000 9.600618 7.572661 7.563007 6.405959 8.951192 6.938585 2.175300 1.111034 9.332990 2.828872 2.158605 4.595609 5.759446 3.273976 6.250874 4.227037 5.882442 7.849200 8.492333 7.532540 6.783186 6.350834 5.462779 9.174631 9.749895 7.241618 7.936583 2.506423 3.089547 0.000000 10.316982 7.504947 7.805059 6.282927 9.184777 6.466527 2.185344 1.107711 9.793867 3.542250 2.151131 4.172830 5.032531 2.660474 5.670048 4.747061 5.218827 7.586510 8.417972 7.967892 7.070289 6.463259 5.334878 9.241189 9.951335 6.565448 7.514654 2.456451 2.526315 1.781186 0.000000 2.422501 4.766893 3.546704 6.090964 2.200659 7.338824 8.685533 9.988402 1.100515 7.551807 10.011570 11.174230 11.041602 10.849274 8.602929 6.384479 9.699268 4.902771 4.930332 3.848416 3.818705 6.286137 6.271419 2.477659 2.527373 7.417459 7.425212 9.027415 8.442628 10.370040 10.795464 0.000000 2.428170 4.267997 2.822041 5.289222 2.201058 6.702357 7.077176 8.397380 1.101530 5.883529 8.546895 9.975344 10.026271 9.498848 7.791902 4.672017 8.780277 4.473369 4.796721 3.124181 2.599355 5.467352 5.194268 2.562720 3.102381 6.825328 7.031803 7.369999 6.959653 8.703114 9.227623 1.809835 0.000000 7.263587 6.137251 5.683407 5.341219 6.933361 6.387987 2.179725 2.796855 7.054368 1.109544 3.441231 5.817498 6.729653 4.784303 6.214746 2.181632 6.316272 6.509491 7.104488 5.598855 4.803228 5.238097 4.403157 7.251318 7.810531 6.744629 7.319168 2.557540 3.093594 2.564868 3.786444 8.075911 6.345916 0.000000 6.488175 4.572235 4.379095 3.615306 5.799558 4.650809 2.184826 2.887085 6.236541 1.107713 2.872138 4.798654 5.435288 4.027052 4.538232 2.178067 4.784930 5.031883 5.490507 4.299491 3.677091 3.501690 2.732093 6.158044 6.557268 5.101795 5.554265 3.091792 2.507178 3.234551 3.896750 7.306553 5.750818 1.776332 0.000000 8.417517 6.044135 6.253975 4.665861 7.777673 5.103035 2.955459 2.238677 8.381259 2.975835 1.101203 2.763288 3.890634 2.116372 4.283997 4.435491 3.886548 6.564152 6.757152 6.026800 5.793593 4.333304 4.025458 8.181084 8.355445 5.712127 5.937781 3.966705 3.291546 2.574698 3.122355 9.469646 8.024579 3.138266 2.398876 0.000000 9.537351 6.613307 7.228957 5.089300 8.757921 4.915534 5.046640 4.189401 9.615793 5.233958 2.674585 1.105867 2.191983 2.158778 3.664148 6.549766 2.775354 7.192779 7.011792 6.929782 7.100124 4.629271 4.894830 9.200944 9.075873 5.677050 5.456177 6.082834 4.994244 4.681142 4.652359 10.680307 9.501695 5.535047 4.453680 2.424853 0.000000 11.247765 8.031616 8.770115 6.487663 10.292021 6.041199 5.750520 4.594703 11.206558 6.332323 3.271390 1.109871 2.169277 2.159030 4.620720 7.712097 3.457973 8.461826 8.449036 8.579977 8.580705 6.203551 6.215788 10.628540 10.633054 6.610374 6.605375 6.643273 5.667942 5.087334 4.659263 12.261203 11.049172 6.606906 5.759776 3.544512 1.784465 0.000000 10.749929 7.022950 8.075570 5.573350 9.489766 4.676298 6.626166 5.934760 10.631752 7.063829 4.565509 2.188745 1.108631 3.501755 3.252498 8.162261 2.120025 7.419038 7.183920 7.952133 8.156772 5.369438 5.672804 9.788203 9.621233 5.261958 4.940074 7.617301 6.183830 6.690860 6.065367 11.608581 10.692737 7.623004 6.291982 4.671194 2.547582 2.420301 0.000000 11.086761 7.061600 8.139842 5.618770 9.545663 4.681931 5.776393 5.094073 10.698117 6.560192 4.013080 2.191830 1.109012 2.786640 3.257353 7.624517 2.121421 7.229958 7.424561 8.222142 8.038648 5.713214 5.450501 9.670463 9.826331 4.943131 5.237009 6.631991 5.222532 5.984841 4.953391 11.663427 10.633781 7.203908 6.014082 4.516352 3.100220 2.521494 1.775497 0.000000 10.881060 7.441483 8.123142 5.994040 9.592370 5.672753 3.866899 2.771851 10.470707 4.944889 2.123296 2.229958 2.919140 1.102669 4.462567 6.219167 3.592337 7.602745 8.126268 8.206824 7.677012 6.082640 5.358998 9.712178 10.141334 5.890503 6.560634 4.554852 3.691201 3.560862 2.419427 11.492928 10.136091 5.367876 4.753447 3.093591 3.124808 2.574263 3.879543 2.692175 0.000000 6.843266 5.752208 5.156247 5.476575 6.025092 6.586835 2.837264 4.262683 6.045882 2.198141 5.194772 7.487241 8.016789 6.355673 6.853348 1.106565 7.285257 5.753193 6.839969 5.503635 4.060488 5.797837 4.471522 6.008952 7.072966 6.583880 7.547463 2.561444 3.224300 4.391094 4.891059 6.894977 5.156630 2.542798 3.104840 5.158815 7.377552 8.399208 9.004291 8.320074 6.684845 0.000000 5.199630 4.711535 3.828997 4.563322 4.761261 5.932840 3.535272 4.801050 4.688165 2.204295 5.271388 7.297136 7.790860 6.454258 6.356770 1.105966 6.920126 4.994821 5.710423 3.949999 2.799105 4.661341 3.759621 5.025885 5.756489 6.154732 6.743118 3.779384 3.841744 4.933308 5.677088 5.647828 3.880068 2.534028 2.521330 4.881066 6.946623 8.273889 8.651782 8.309470 7.037476 1.788726 0.000000 6.031064 4.037261 3.674760 3.805531 4.683069 4.907926 2.828458 4.312134 5.081018 2.197309 4.827500 6.715640 6.952198 5.794740 5.365995 1.107268 5.992358 3.997361 5.141318 4.184370 2.641116 4.292405 2.830824 4.634092 5.664794 4.870842 5.841774 3.082357 2.646038 4.807738 4.962901 5.987878 4.418873 3.107947 2.547653 4.741357 6.598228 7.740133 7.897041 7.297540 6.186724 1.785584 1.790060 0.000000 0.4666159 0.1440312 0.1206457 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= 221 221 222 223 223 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 11122 LenP2D= 34055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.15D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1084.46602898366 -1084.61428860234 -0.148259618679 -1084.89252378063 -0.278235178295 -1084.89243207002 0.000091710614 -1084.89645205855 -0.004019988538 -1084.89694093209 -0.000488873531 -1084.89697099400 -0.000030061914 -1084.89698183696 -0.000010842956 -1084.89699371767 -0.000011880714 -1084.89699411934 -0.000000401674 -1084.89699412481 -0.000000005464 -1084.89699422498 -0.000000100177 -1084.89699424610 -0.000000021118 -1084.89699424672 -0.000000000623 -1084.89699424681 -0.000000000082 -1084.89699424682 -0.000000000013 -1084.89699425 16 1.081032799956e+03 -5.057342701824e+03 1.633899906258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777816. IVT= 183358 IEndB= 183358 NGot= 2818572288 MDV= 2453119025 LenX= 2453119025 LenY= 2453064760 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59163247e-02 -3.41365221e-01 -6.80213498e-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 32 33 34 35 36 37 38 39 40 41 42 43 44 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003675543 0.013690743 0.038955139 -0.006330191 -0.003320766 0.004420445 0.001974236 0.005650718 -0.006168490 0.006046005 -0.000249843 -0.000467456 -0.001310814 -0.000966359 0.007595039 -0.009026113 -0.000071317 0.002055490 0.004375629 -0.000950727 -0.004064425 0.001318718 0.000392638 0.003844209 0.000809102 -0.012029264 -0.036108317 -0.004198903 -0.001319007 0.003648012 -0.000075262 -0.009276988 -0.004292973 -0.001473236 -0.008951170 0.004053549 0.003866753 0.004519539 -0.007305307 -0.003546811 0.011268200 0.005850882 0.058027652 0.002730241 -0.027707773 0.001620676 -0.001217485 -0.001757807 -0.057925100 0.001122218 0.029194616 0.000481802 -0.002043204 -0.008434233 0.003491307 0.007328448 -0.001000180 0.001761171 0.001488491 0.007066235 -0.003113825 -0.007893012 0.000500851 -0.000726200 0.002379683 0.005590987 -0.003632817 -0.006289851 0.000367147 0.001308595 -0.004002665 -0.007129800 0.002682211 0.006365970 -0.000351336 0.000988101 -0.001968699 -0.007803645 0.003470737 0.007195471 -0.001286050 0.000824061 -0.006729906 -0.005164656 -0.000304241 0.005883603 -0.004632534 0.000665294 -0.009066701 0.004308826 -0.005961464 0.001370430 -0.002882157 0.005687850 -0.000127475 -0.000813041 -0.002264097 -0.005278112 0.000904546 -0.001462494 -0.005564643 0.006549203 -0.001150336 0.006686674 0.005428535 0.006868119 0.001490746 0.005941418 0.004509299 -0.000757456 0.002939466 -0.008013150 0.003017886 0.004010503 -0.001320749 0.006724923 0.003610233 -0.006243544 0.000434458 -0.004453980 -0.006258487 -0.000840272 -0.007261222 0.000749020 -0.005804017 -0.005032236 0.007339784 -0.000473673 0.002969162 0.001796174 0.005451530 -0.005686875 0.058027652 0.010339021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.91105410774 -1084.91109015979 -0.000036052053 -1084.91091890827 0.000171251529 -1084.91091910853 -0.000000200266 -1084.91091904299 0.000000065545 -1084.91091920446 -0.000000161470 -1084.91091923845 -0.000000033988 -1084.91091923913 -0.000000000681 -1084.91091923917 -0.000000000039 -1084.91091923916 0.000000000006 -1084.91091924 10 1.079950186852e+03 -4.988233837119e+03 1.600022550568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777816. IVT= 183358 IEndB= 183358 NGot= 2818572288 MDV= 2453119025 LenX= 2453119025 LenY= 2453064760 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -100.678254 -9.954395 -9.915385 -9.913110 -9.909107 -9.898784 -9.894589 -9.894317 -9.894212 -9.891079 -9.890277 -9.889905 -9.889784 -9.888687 -9.886539 -9.886199 -9.880730 -9.156960 -6.982508 -6.969263 -6.969008 -0.767742 -0.735803 -0.731281 -0.716868 -0.702266 -0.683757 -0.661890 -0.642370 -0.619034 -0.587604 -0.571881 -0.544439 -0.530906 -0.521071 -0.512441 -0.481206 -0.435867 -0.434642 -0.416447 -0.412551 -0.409023 -0.405296 -0.399696 -0.378782 -0.374567 -0.371230 -0.369641 -0.366052 -0.356045 -0.350420 -0.339214 -0.330328 -0.327116 -0.318310 -0.314474 -0.301782 -0.297333 -0.296902 -0.295151 -0.291279 -0.285543 -0.280910 -0.273183 -0.267870 -0.246327 -0.243819 -0.212410 -0.207596 -0.201681 -0.023299 -0.011007 0.024807 0.036635 0.063479 0.075572 0.084028 0.093149 0.094480 0.104615 0.108711 0.115453 0.121423 0.128370 0.130448 0.134419 0.137039 0.141088 0.146133 0.151948 0.154742 0.156039 0.163139 0.166854 0.167971 0.172377 0.179489 0.181514 0.184797 0.187343 0.191289 0.195541 0.196893 0.206677 0.211237 0.215007 0.216454 0.219245 0.225062 0.230767 0.240366 0.244383 0.248220 0.254293 0.266621 0.269564 0.271969 0.279145 0.286632 0.288793 0.296308 0.300161 0.304926 0.307354 0.309075 0.324836 0.326868 0.335500 0.341636 0.347144 0.355000 0.359158 0.365703 0.375517 0.380767 0.385590 0.399934 0.405637 0.411605 0.421332 0.425848 0.431833 0.449081 0.456016 0.468803 0.476905 0.477940 0.490433 0.498828 0.502245 0.508950 0.523870 0.526766 0.534600 0.545270 0.567108 0.599406 0.613780 0.622537 0.630636 0.649008 0.652591 0.659815 0.708761 0.722970 0.746814 0.800004 0.823541 0.843916 0.860640 0.886811 0.889624 0.905975 0.920710 0.936765 0.941838 0.953167 0.959100 0.978051 0.985146 0.999235 1.003734 1.012009 1.031932 1.052327 1.065615 1.072917 1.085223 1.089787 1.094974 1.111616 1.118116 1.132056 1.133511 1.159671 1.166367 1.170423 1.180367 1.202978 1.218670 1.236206 1.246713 1.270704 1.282112 1.298052 1.323704 1.355606 1.374619 1.386000 1.416568 1.514947 5.910407 5.921787 5.937616 8.662015 22.388780 22.435286 22.489844 22.524784 22.559865 22.585795 22.609173 22.620624 22.646730 22.659029 22.663472 22.674684 22.681992 22.690319 22.744404 22.873819 217.534126 137.017162 15.958415 15.958317 15.957948 15.957753 15.957989 15.958514 15.957699 15.957538 15.956082 15.946170 15.958068 15.956577 15.959638 15.959084 15.958520 15.957641 21.398247 20.479969 20.497141 20.497524 2.096123 1.445486 1.478378 1.396450 1.736273 1.513147 1.702327 1.543883 1.643361 1.549300 1.548080 1.453262 1.468175 1.189798 1.266933 1.145946 1.183030 0.913921 1.023525 0.959177 0.989780 1.018019 1.133022 1.181582 1.113709 1.026555 1.190363 1.162036 1.248176 1.229588 1.126083 1.297237 1.233446 1.308116 1.108253 1.209282 1.182789 1.157927 1.388293 1.294985 1.193354 1.093865 1.214046 1.189123 2.309630 2.285185 1.221831 1.193049 1.213196 2.377031 1.365640 1.414717 1.369712 0.987536 1.082975 0.974104 1.048118 0.998512 1.105036 1.105678 1.073896 0.997960 1.095730 1.021650 1.050778 1.093503 1.123133 1.134072 1.268438 1.171675 0.983717 1.105003 1.089915 1.096524 1.182601 1.207906 1.408443 1.174235 1.330602 1.229788 1.232753 1.171680 1.222985 1.293697 1.193295 1.364633 1.314273 1.382862 1.446987 1.494941 1.556815 1.407252 1.548314 1.438901 1.235834 1.436441 1.375104 1.218507 1.326426 1.247739 1.216450 1.429669 1.390981 1.423419 1.580757 1.391283 1.747039 1.392378 1.542801 1.689741 1.536599 1.691514 1.626023 1.797464 1.445310 1.769663 2.067549 1.992666 1.862125 1.530806 2.224570 2.151052 2.103543 2.260723 1.769761 2.226016 2.085771 2.064105 2.244751 1.888052 1.774268 1.940896 1.962015 1.962078 1.779792 1.554465 2.379523 2.244833 1.813243 2.113351 1.905746 2.580721 3.047248 2.688337 2.655636 2.137053 2.616931 2.921473 3.057412 3.051471 3.006609 3.471393 3.017165 3.260579 3.045113 3.115251 3.073370 2.949482 2.907938 3.161006 2.952817 3.134292 2.883376 2.868398 2.629956 2.633935 2.665259 2.663935 2.608608 2.627499 2.627476 2.609767 2.638049 2.621640 2.638492 2.646458 2.632693 2.680609 2.725432 3.292837 2.738075 2.941877 2.709358 2.845341 2.710247 2.735197 2.706065 2.767579 2.741955 2.842144 16.522134 16.544279 16.545307 34.756270 57.393713 57.398216 57.408213 57.413242 57.410695 57.408687 57.403472 57.400004 57.388520 57.384671 57.380225 57.371234 57.371450 57.375645 57.396946 57.445542 561.700636 1.079950186852D+03 PT9472.800S 2017-08-28T22:02:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.025720 -0.385982 -0.357768 -0.367147 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74382 1.22405 0.97382 1.01263 1.07852 0.93079 1.80260 1.80249 1.78244 0.22797 0.22800 0.22940 0.91418 0.91280 0.65948 0.99386 0.99104 0.58239 1.17430 0.81423 0.72325 0.62008 0.86453 0.89036 0.89950 0.06055 0.14659 0.16394 1.17429 0.81420 0.72276 0.62838 0.85002 0.89270 0.91639 0.03586 0.13684 0.17657 1.17432 0.81420 0.72562 0.62339 0.85432 0.88587 0.90805 0.05349 0.14007 0.18662 1.17430 0.81425 0.72578 0.59906 0.86933 0.89324 0.89773 0.05215 0.14097 0.18280 1.17425 0.81424 0.72656 0.63583 0.85089 0.91180 0.92112 0.08243 0.16572 0.18951 1.17434 0.81426 0.72649 0.61105 0.84796 0.91871 0.87586 0.03105 0.18194 0.15131 1.17429 0.81422 0.72483 0.65957 0.88521 0.88580 0.89444 0.13308 0.15244 0.15480 1.17449 0.81408 0.73286 0.78792 0.95363 0.94444 0.67344 0.21950 0.20339 0.08741 1.17430 0.81431 0.72506 0.60585 0.85211 0.91902 0.88106 0.04443 0.20441 0.14366 1.17448 0.81409 0.75784 0.47457 0.85161 0.87153 0.85059 0.14046 0.04887 0.17306 1.17431 0.81422 0.72693 0.65339 0.92605 0.84879 0.88436 0.20477 0.07199 0.15235 1.17427 0.81426 0.72781 0.64326 0.86339 0.89930 0.91441 0.14084 0.13754 0.16113 1.17447 0.81409 0.75491 0.48150 0.85608 0.87046 0.84949 0.15338 0.07395 0.15679 1.17450 0.81383 0.74481 0.33792 0.92785 0.80303 0.81289 0.05132 0.19904 0.19114 1.17427 0.81435 0.72441 0.69071 0.88213 0.91367 0.90220 0.15995 0.22549 0.20565 1.17451 0.81380 0.74660 0.33038 0.92444 0.80381 0.81364 0.00698 0.19482 0.18390 0.51352 0.29933 0.51317 0.29648 0.51105 0.26953 0.51437 0.28782 0.51308 0.27421 0.51352 0.27575 0.50911 0.28665 0.51076 0.26070 0.50869 0.26394 0.50866 0.26471 0.51403 0.29743 0.51248 0.28459 0.51049 0.29671 0.51397 0.28176 0.51210 0.22237 0.51087 0.23319 0.51387 0.29213 0.51568 0.26915 0.51643 0.25801 0.51284 0.27068 0.51121 0.28704 0.50881 0.26319 0.50875 0.26434 0.51596 0.26405 0.51075 0.28008 0.51101 0.27571 0.51097 0.28619 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.090279 -0.357329 -0.348008 -0.365932 -0.349597 -0.472350 -0.332970 -0.478663 -0.591179 -0.364198 -0.157106 -0.457151 -0.476210 -0.185121 -0.056331 -0.692828 0.007124 0.187150 0.190356 0.219415 0.197813 0.212708 0.210729 0.204246 0.228536 0.227366 0.226636 0.188541 0.202937 0.192800 0.204264 0.265523 0.255936 0.194001 0.215171 0.225564 0.216487 0.201748 0.228008 0.226918 0.219988 0.209169 0.213279 0.202836 0.00000 -1.54356991e-01 -7.77363105e-02 -9.07762654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3923 -0.1976 -2.3073 2.3487 -114.0920 -112.4985 -116.1650 0.2623 -14.7929 2.0448 0.1599 1.7533 -1.9132 0.2623 -14.7929 2.0448 -219.4180 22.6833 -32.9545 -42.7208 32.9506 -98.5199 -65.3625 14.4468 -9.3040 -5.5811 -8866.8144 -2594.2008 -674.8295 -116.4296 -615.7962 40.3523 63.8106 -150.0137 50.8366 -1881.2362 -1693.7545 -554.7402 88.8115 -55.4066 6.4817 0 -1084.9109192 6.578E-9 1.16E-5 0.118855,1.3035437,-1.4223987,0.1949977,-10.9981606,1.5202936 C01 [X(C16H27Cl1)] -0.154357 -0.0777363 -0.9077627 @ -0.000003425 0.000013181 0.000027913 0.000011060 0.000013629 -0.000006753 -0.000008492 -0.000010523 0.000012961 -0.000035651 0.000011764 -0.000008966 0.000030751 0.000004211 0.000010232 0.000018948 -0.000013080 -0.000009519 -0.000009536 0.000007493 0.000017935 0.000011467 -0.000007309 -0.000007715 -0.000001962 0.000006320 -0.000007957 -0.000004246 -0.000002409 -0.000014426 0.000012853 0.000006309 0.000000612 -0.000005775 0.000026441 -0.000026219 -0.000009390 -0.000031550 0.000016479 0.000006316 -0.000003874 -0.000016143 0.000050783 0.000016685 -0.000014639 0.000000503 -0.000002649 0.000000220 -0.000057124 0.000004964 0.000011612 -0.000008866 0.000001891 -0.000001871 0.000001878 -0.000008632 0.000000448 -0.000006478 0.000002237 0.000003820 0.000007289 0.000011181 -0.000000817 0.000002667 0.000004594 0.000003899 0.000000286 -0.000001582 0.000006037 -0.000003797 0.000011763 0.000009430 -0.000001110 -0.000005479 0.000005451 0.000007565 -0.000002926 -0.000001207 -0.000007242 -0.000005072 0.000013914 0.000005910 -0.000006700 -0.000010033 -0.000001126 0.000000163 -0.000005842 0.000003717 -0.000004598 -0.000005793 -0.000001304 -0.000005774 -0.000004133 0.000001480 -0.000004287 0.000000445 0.000003605 -0.000000587 -0.000003598 -0.000000634 -0.000006584 0.000000986 0.000002253 0.000006616 0.000003387 -0.000003783 -0.000008195 0.000003070 -0.000004795 -0.000002452 0.000000611 -0.000007251 -0.000005402 0.000003403 0.000001724 -0.000001644 -0.000004576 -0.000003195 -0.000006319 -0.000002518 -0.000005548 -0.000005114 -0.000000355 0.000003410 0.000000885 -0.000001002 0.000003203 0.000004597 0.000004568 0.000003062 -0.000002182 -0.000003351 227.62419999999992 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000116795 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H27Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5180.inp" -scrdir="/scratch/" chk=000116795-Freq.chk nprocshared=8 mem=21GB #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 000116795 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000140 0.000036 0.087728 0.025858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.751870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.3501986115 232 528 232 70 70 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 44 44 44 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 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741457 0.000000 3.349067 1.544799 0.000000 5.683673 1.544262 2.573938 0.000000 2.838127 2.570281 1.543662 3.951289 0.000000 7.085861 2.572577 3.957560 1.554964 5.142788 0.000000 8.300288 5.864900 5.904326 4.891614 7.206551 5.509574 0.000000 9.360643 6.837631 7.008783 5.622969 8.418013 6.013831 1.556223 0.000000 1.901966 3.951785 2.583969 5.157429 1.527811 6.494666 7.698966 8.958457 0.000000 6.943895 5.225083 4.929114 4.418651 6.220506 5.422315 1.546667 2.606622 6.529242 0.000000 9.172902 6.422763 6.765785 5.023239 8.270490 5.251453 2.573727 1.515447 8.945663 3.164474 0.000000 10.225644 6.936814 7.676204 5.392786 9.195458 5.007187 4.925619 3.966457 10.125387 5.431892 2.548552 0.000000 10.292091 6.484192 7.495447 4.991994 8.937948 4.184785 5.582974 4.931802 10.051990 6.125602 3.642559 1.565271 0.000000 10.063020 6.846727 7.450618 5.355176 8.961306 5.185404 3.628859 2.548960 9.799236 4.403472 1.358473 1.513187 2.570663 0.000000 8.127109 3.893882 5.104652 2.531433 6.433918 1.474754 5.177641 5.306288 7.687247 5.334837 4.321010 3.627916 2.710238 3.978959 0.000000 6.132168 4.806417 4.244672 4.454555 5.281769 5.637306 2.569687 3.973810 5.441527 1.544203 4.613702 6.746092 7.222540 5.758916 5.930017 0.000000 9.081643 5.060798 6.164538 3.611356 7.559988 2.710090 5.196369 4.961526 8.743231 5.550940 3.796812 2.544290 1.474845 3.134072 1.235425 6.413616 0.000000 5.376795 1.110756 2.183869 2.180905 2.799883 2.799499 5.957383 7.041487 4.226242 5.513014 6.779811 7.365342 6.807874 7.152321 4.177023 4.938575 5.367019 0.000000 4.833145 1.110330 2.179252 2.179463 2.799452 2.793341 6.878922 7.751489 4.239783 6.230985 7.189883 7.388102 6.800317 7.499807 4.169572 5.876639 5.360407 1.777506 0.000000 2.892381 2.182261 1.107294 2.810602 2.173147 4.253151 6.125443 7.076702 2.829026 4.993867 6.696220 7.521188 7.458109 7.417254 5.239528 4.520368 6.206261 3.099169 2.532219 0.000000 3.728442 2.181803 1.109772 2.804234 2.179340 4.253704 5.053865 6.276004 2.811284 4.044920 6.239035 7.486965 7.455936 7.052843 5.239113 3.190350 6.204102 2.542302 3.096351 1.776942 0.000000 5.441137 2.184984 2.810264 1.107386 4.249725 2.182816 5.138985 5.686818 5.297831 4.476623 4.905426 5.144106 4.910663 5.283524 2.768431 4.710177 3.656453 3.099307 2.539457 2.592287 3.132696 0.000000 5.936413 2.187092 2.820237 1.107854 4.255821 2.183107 3.821035 4.673573 5.294284 3.412741 4.280591 5.106211 4.913981 4.773701 2.771254 3.477779 3.658299 2.539983 3.099750 3.154620 2.594986 1.776051 0.000000 3.803083 2.804038 2.180379 4.241557 1.112357 5.263933 7.269932 8.573874 2.132908 6.451365 8.543056 9.520205 9.175442 9.191401 6.611194 5.386843 7.769259 2.573890 3.135057 3.091431 2.529496 4.785547 4.443479 0.000000 2.997390 2.806862 2.187006 4.249603 1.107249 5.264577 8.059051 9.183507 2.164354 7.093588 8.889353 9.552244 9.180570 9.479649 6.613700 6.275366 7.773794 3.125097 2.578876 2.539230 3.099513 4.455807 4.796996 1.777778 0.000000 7.516248 2.793880 4.239069 2.184535 5.251387 1.109482 5.608901 6.247717 6.655190 5.698622 5.686780 5.593288 4.680292 5.589399 2.121294 5.746371 3.255873 2.561292 3.111381 4.780511 4.441184 3.094546 2.533733 5.135171 5.431076 0.000000 7.128711 2.787938 4.229108 2.183658 5.241739 1.109492 6.579944 7.041353 6.653924 6.394433 6.175402 5.634175 4.683073 6.035921 2.122662 6.565909 3.259689 3.111341 2.548330 4.427557 4.772728 2.535578 3.094291 5.428407 5.127070 1.774144 0.000000 8.819909 6.605315 6.544363 5.785450 7.719402 6.418920 1.110022 2.179247 8.099769 2.174179 3.505891 5.891185 6.550476 4.503010 6.163413 2.749951 6.199689 6.578284 7.665372 6.851782 5.595409 6.115938 4.685213 7.682449 8.647741 6.391662 7.505309 0.000000 8.249966 5.244687 5.519293 4.270154 6.806448 4.703974 1.108861 2.184538 7.486719 2.181358 2.817243 4.761821 5.112217 3.557576 4.434390 2.837083 4.561480 5.206960 6.248236 5.881454 4.747903 4.710958 3.205067 6.766869 7.611262 4.663699 5.804266 1.780953 0.000000 9.600618 7.572662 7.563007 6.405958 8.951192 6.938585 2.175299 1.111033 9.332990 2.828872 2.158605 4.595609 5.759446 3.273977 6.250874 4.227038 5.882442 7.849200 8.492333 7.532540 6.783186 6.350834 5.462779 9.174631 9.749895 7.241618 7.936583 2.506424 3.089547 0.000000 10.316982 7.504948 7.805059 6.282927 9.184777 6.466527 2.185344 1.107711 9.793867 3.542251 2.151130 4.172830 5.032531 2.660475 5.670048 4.747062 5.218827 7.586511 8.417972 7.967892 7.070290 6.463259 5.334878 9.241189 9.951335 6.565448 7.514654 2.456451 2.526315 1.781185 0.000000 2.422501 4.766892 3.546704 6.090964 2.200659 7.338824 8.685533 9.988402 1.100515 7.551806 10.011569 11.174230 11.041602 10.849274 8.602929 6.384479 9.699268 4.902771 4.930331 3.848415 3.818704 6.286138 6.271419 2.477659 2.527373 7.417459 7.425212 9.027414 8.442628 10.370041 10.795464 0.000000 2.428171 4.267997 2.822041 5.289222 2.201058 6.702357 7.077177 8.397380 1.101531 5.883528 8.546895 9.975344 10.026271 9.498848 7.791901 4.672016 8.780277 4.473369 4.796721 3.124180 2.599355 5.467353 5.194268 2.562721 3.102381 6.825328 7.031803 7.369998 6.959653 8.703114 9.227623 1.809836 0.000000 7.263588 6.137252 5.683407 5.341219 6.933361 6.387987 2.179725 2.796855 7.054369 1.109544 3.441230 5.817498 6.729653 4.784303 6.214745 2.181633 6.316272 6.509491 7.104488 5.598855 4.803228 5.238097 4.403157 7.251318 7.810531 6.744629 7.319168 2.557540 3.093594 2.564868 3.786444 8.075912 6.345916 0.000000 6.488175 4.572235 4.379095 3.615306 5.799558 4.650809 2.184826 2.887085 6.236541 1.107714 2.872138 4.798653 5.435287 4.027052 4.538231 2.178068 4.784929 5.031883 5.490506 4.299492 3.677091 3.501690 2.732093 6.158044 6.557268 5.101794 5.554265 3.091792 2.507178 3.234551 3.896750 7.306554 5.750818 1.776332 0.000000 8.417516 6.044135 6.253975 4.665860 7.777672 5.103034 2.955459 2.238677 8.381258 2.975835 1.101203 2.763288 3.890633 2.116372 4.283996 4.435490 3.886547 6.564152 6.757152 6.026800 5.793592 4.333303 4.025458 8.181083 8.355444 5.712127 5.937780 3.966706 3.291545 2.574698 3.122355 9.469646 8.024579 3.138266 2.398875 0.000000 9.537351 6.613308 7.228957 5.089299 8.757922 4.915533 5.046640 4.189401 9.615792 5.233959 2.674585 1.105867 2.191983 2.158777 3.664148 6.549766 2.775354 7.192779 7.011792 6.929783 7.100124 4.629270 4.894830 9.200943 9.075872 5.677050 5.456177 6.082834 4.994244 4.681142 4.652359 10.680307 9.501695 5.535047 4.453679 2.424853 0.000000 11.247765 8.031617 8.770114 6.487662 10.292020 6.041198 5.750520 4.594703 11.206557 6.332323 3.271390 1.109870 2.169277 2.159030 4.620720 7.712096 3.457973 8.461826 8.449036 8.579977 8.580705 6.203550 6.215787 10.628539 10.633054 6.610374 6.605375 6.643274 5.667941 5.087334 4.659264 12.261203 11.049171 6.606905 5.759775 3.544512 1.784464 0.000000 10.749929 7.022950 8.075570 5.573350 9.489766 4.676297 6.626166 5.934760 10.631752 7.063829 4.565509 2.188745 1.108631 3.501755 3.252498 8.162261 2.120025 7.419038 7.183920 7.952133 8.156772 5.369438 5.672804 9.788202 9.621232 5.261958 4.940074 7.617301 6.183830 6.690860 6.065367 11.608581 10.692736 7.623004 6.291982 4.671194 2.547582 2.420301 0.000000 11.086761 7.061601 8.139842 5.618770 9.545663 4.681930 5.776394 5.094074 10.698117 6.560193 4.013080 2.191830 1.109012 2.786640 3.257354 7.624517 2.121422 7.229958 7.424561 8.222142 8.038649 5.713214 5.450501 9.670463 9.826331 4.943131 5.237009 6.631992 5.222532 5.984841 4.953392 11.663427 10.633782 7.203908 6.014082 4.516352 3.100220 2.521495 1.775497 0.000000 10.881060 7.441483 8.123142 5.994039 9.592370 5.672752 3.866898 2.771851 10.470707 4.944889 2.123296 2.229958 2.919139 1.102669 4.462567 6.219167 3.592337 7.602745 8.126268 8.206824 7.677012 6.082640 5.358998 9.712177 10.141334 5.890503 6.560634 4.554853 3.691201 3.560861 2.419427 11.492928 10.136090 5.367875 4.753446 3.093590 3.124807 2.574263 3.879542 2.692176 0.000000 6.843266 5.752208 5.156247 5.476575 6.025093 6.586835 2.837264 4.262684 6.045883 2.198141 5.194771 7.487242 8.016789 6.355674 6.853348 1.106565 7.285257 5.753194 6.839968 5.503635 4.060488 5.797837 4.471522 6.008952 7.072966 6.583880 7.547463 2.561443 3.224301 4.391094 4.891059 6.894977 5.156630 2.542798 3.104841 5.158815 7.377552 8.399208 9.004291 8.320075 6.684845 0.000000 5.199630 4.711534 3.828997 4.563321 4.761261 5.932839 3.535272 4.801050 4.688165 2.204294 5.271387 7.297136 7.790860 6.454258 6.356769 1.105966 6.920125 4.994821 5.710422 3.949998 2.799104 4.661340 3.759621 5.025884 5.756488 6.154732 6.743118 3.779383 3.841744 4.933308 5.677088 5.647828 3.880068 2.534028 2.521330 4.881065 6.946623 8.273888 8.651781 8.309470 7.037476 1.788726 0.000000 6.031065 4.037262 3.674760 3.805531 4.683069 4.907927 2.828458 4.312135 5.081018 2.197308 4.827499 6.715641 6.952198 5.794740 5.365995 1.107268 5.992358 3.997361 5.141318 4.184370 2.641117 4.292405 2.830825 4.634092 5.664794 4.870842 5.841774 3.082357 2.646038 4.807738 4.962901 5.987878 4.418873 3.107947 2.547653 4.741356 6.598228 7.740133 7.897041 7.297540 6.186724 1.785584 1.790059 0.000000 C16H27Cl 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 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:16,10,7,8,11,14,12,13,17,15,6,4,2,3,5,9,1/CRV:5.3,6.3,9.2,10.2/rA:44ClCCCCCCCCCC3CCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s5;s7;s8;;s12;s11s12;s6;s10;s13s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4666159 0.1440312 0.1206457 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= 12880 NPrTT= 62565 LenC2= 11122 LenP2D= 34055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.15D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1084.51352322209 -1084.64565471341 -0.132131491325 -1084.90513723138 -0.259482517964 -1084.90431628928 0.000820942100 -1084.90984277091 -0.005526481630 -1084.91111003512 -0.001267264207 -1084.91117182405 -0.000061788938 -1084.91118476681 -0.000012942752 -1084.91086815286 0.000316613942 -1084.91086829602 -0.000000143155 -1084.91086835228 -0.000000056257 -1084.91086850256 -0.000000150286 -1084.91086855050 -0.000000047938 -1084.91086855240 -0.000000001903 -1084.91086855260 -0.000000000196 -1084.91086855259 0.000000000005 -1084.91086855 16 1.079950234562e+03 -4.988233852902e+03 1.600022551175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778208. IVT= 183750 IEndB= 183750 NGot= 2818572288 MDV= 2453118633 LenX= 2453118633 LenY= 2453064368 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607210. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.36D+02 5.88D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.56D+02 3.78D+00. 132 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.99D-01 7.43D-02. 132 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.08D-05 4.87D-04. 53 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.32D-09 4.73D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 9.39D-14 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 584 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.589 -14.272 172.483 9.560 -0.006 151.068 326.344 -20.955 263.464 13.764 2.155 267.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2411.300S 2017-08-28T22:08:15.000+02:00 -100.67825 -9.95439 -9.91539 -9.91311 -9.90910 -9.89879 -9.89459 -9.89432 -9.89421 -9.89109 -9.89029 -9.88991 -9.88979 -9.88870 -9.88654 -9.88619 -9.88073 -9.15696 -6.98250 -6.96926 -6.96900 -0.76774 -0.73580 -0.73128 -0.71687 -0.70227 -0.68376 -0.66189 -0.64237 -0.61904 -0.58760 -0.57188 -0.54444 -0.53091 -0.52107 -0.51244 -0.48121 -0.43587 -0.43464 -0.41645 -0.41255 -0.40902 -0.40530 -0.39970 -0.37878 -0.37457 -0.37123 -0.36964 -0.36605 -0.35604 -0.35042 -0.33921 -0.33033 -0.32712 -0.31831 -0.31447 -0.30178 -0.29733 -0.29690 -0.29515 -0.29128 -0.28554 -0.28091 -0.27318 -0.26787 -0.24633 -0.24381 -0.21241 -0.20760 -0.20169 -0.02330 -0.01101 0.02480 0.03663 0.06348 0.07557 0.08402 0.09314 0.09447 0.10461 0.10871 0.11545 0.12142 0.12837 0.13044 0.13442 0.13704 0.14109 0.14613 0.15194 0.15474 0.15604 0.16314 0.16685 0.16797 0.17237 0.17949 0.18151 0.18479 0.18734 0.19128 0.19554 0.19689 0.20668 0.21124 0.21501 0.21645 0.21924 0.22506 0.23076 0.24037 0.24439 0.24822 0.25428 0.26662 0.26956 0.27196 0.27914 0.28663 0.28878 0.29630 0.30016 0.30493 0.30735 0.30907 0.32483 0.32686 0.33549 0.34163 0.34714 0.35500 0.35915 0.36570 0.37551 0.38076 0.38558 0.39993 0.40563 0.41160 0.42133 0.42585 0.43183 0.44908 0.45601 0.46880 0.47689 0.47793 0.49043 0.49883 0.50224 0.50893 0.52387 0.52676 0.53459 0.54526 0.56710 0.59940 0.61377 0.62252 0.63064 0.64900 0.65260 0.65981 0.70875 0.72295 0.74680 0.79999 0.82355 0.84392 0.86064 0.88682 0.88962 0.90597 0.92071 0.93677 0.94184 0.95317 0.95910 0.97805 0.98515 0.99924 1.00373 1.01201 1.03193 1.05233 1.06562 1.07291 1.08522 1.08979 1.09497 1.11161 1.11811 1.13206 1.13351 1.15967 1.16637 1.17042 1.18036 1.20298 1.21867 1.23621 1.24672 1.27071 1.28211 1.29805 1.32371 1.35560 1.37461 1.38599 1.41658 1.51494 5.91040 5.92178 5.93761 8.66202 22.38878 22.43528 22.48985 22.52479 22.55987 22.58579 22.60917 22.62062 22.64673 22.65903 22.66347 22.67469 22.68199 22.69032 22.74440 22.87381 217.53413 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.090296 -0.357304 -0.348003 -0.365936 -0.349560 -0.472362 -0.332965 -0.478552 -0.591170 -0.364193 -0.157225 -0.457155 -0.476223 -0.185060 -0.056340 -0.692816 0.007124 0.187137 0.190353 0.219398 0.197814 0.212697 0.210740 0.204227 0.228525 0.227371 0.226646 0.188519 0.202933 0.192794 0.204248 0.265528 0.255937 0.193995 0.215167 0.225580 0.216495 0.201762 0.228018 0.226928 0.219957 0.209165 0.213272 0.202833 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 Cl C C C C C C C C C C C C C C C C -0.090296 0.020186 0.069208 0.057500 0.083192 -0.018345 0.058487 -0.081510 -0.069706 0.044969 0.068356 -0.038898 -0.021277 0.034896 -0.056340 -0.067546 0.007124 0.00000 1.87277501e-01 3.31003613e-02 -9.04254991e-01 2.19589268e+02 -1.42721281e+01 1.72482586e+02 9.56006063e+00 -5.72435648e-03 1.51067606e+02 -8.0424 -4.6958 -0.0017 -0.0015 -0.0003 3.0751 8.8463 19.2553 26.2879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2144 18.9633 26.2820 35.8142 42.0398 47.8975 60.4577 79.3382 87.2561 100.6323 113.8079 127.8729 132.2138 142.2737 176.0818 214.8426 224.3961 227.5291 238.0420 255.3579 299.9474 316.2454 319.4066 348.6197 369.1079 456.7716 465.5247 471.3809 499.3954 544.9181 594.5081 720.6486 724.9156 735.9003 747.6143 796.8856 801.8268 809.0614 840.4994 853.9810 862.6220 912.2232 929.5566 933.7303 961.5446 976.8678 983.2653 997.9042 1014.9607 1041.2783 1051.9259 1056.1314 1064.1570 1075.0006 1094.6909 1101.7150 1102.4817 1116.1009 1121.1063 1161.5055 1172.4496 1174.6568 1206.9915 1214.8640 1220.7846 1236.4925 1237.8876 1264.3355 1277.3971 1281.9839 1284.5405 1284.8727 1288.6895 1296.2752 1301.9342 1303.2429 1309.0968 1327.6355 1330.7498 1341.8396 1351.0275 1357.8484 1365.1313 1386.0110 1446.0292 1449.3763 1456.5078 1456.8338 1458.3468 1458.9071 1461.2480 1464.8623 1471.6556 1474.5126 1475.8497 1483.9702 1487.7484 1686.4422 2278.5839 2950.1302 2952.9056 2954.8717 2957.3973 2960.9581 2962.4733 2966.9825 2970.2503 2970.7490 2972.0780 2983.6852 2994.3070 3000.4517 3006.5027 3013.4730 3021.2842 3021.4600 3034.5406 3040.6882 3042.2296 3048.7140 3055.3975 3062.9635 3065.9466 3068.1302 3081.8017 3128.9921 5.0296 5.3214 3.6656 3.4104 3.1676 3.2587 3.3780 1.5884 2.8303 2.9695 2.5318 2.2673 2.6480 2.5987 3.5726 2.5340 2.5355 1.2112 2.4405 1.8449 3.6408 3.2355 3.6258 4.0022 2.7638 3.2245 2.9516 2.3150 2.7241 3.5943 4.2990 2.3480 1.0764 1.2813 1.1844 1.5016 1.6129 1.3917 1.9722 1.5954 1.8361 1.6073 1.4978 1.6867 1.7640 1.2176 2.3944 2.6977 3.4628 2.2133 2.9591 1.5687 1.8787 2.2191 1.6153 1.9453 2.0397 1.4208 1.9785 2.6517 1.4496 1.3627 1.1530 1.3976 1.3597 1.2879 1.2939 1.2065 1.2453 1.1063 1.2547 1.2022 1.1262 1.2545 1.2222 1.1452 1.2699 1.3700 1.4631 1.4927 1.5591 1.5015 1.6215 1.2146 1.0795 1.1016 1.0836 1.1012 1.0836 1.0904 1.0849 1.0661 1.0755 1.0695 1.0462 1.0901 1.0917 6.5594 11.6919 1.0594 1.0617 1.0637 1.0581 1.0585 1.0599 1.0379 1.0612 1.0624 1.0620 1.0603 1.0962 1.1002 1.0975 1.1003 1.0946 1.0952 1.1030 1.0929 1.0959 1.0723 1.0992 1.1004 1.0944 1.0998 1.0888 1.1111 0.0002 0.0011 0.0015 0.0026 0.0033 0.0044 0.0073 0.0059 0.0127 0.0177 0.0193 0.0218 0.0273 0.0310 0.0653 0.0689 0.0752 0.0369 0.0815 0.0709 0.1930 0.1907 0.2179 0.2866 0.2218 0.3964 0.3769 0.3031 0.4003 0.6288 0.8952 0.7185 0.3333 0.4088 0.3900 0.5618 0.6110 0.5367 0.8209 0.6855 0.8050 0.7880 0.7625 0.8664 0.9609 0.6846 1.3639 1.5828 2.1018 1.4139 1.9292 1.0309 1.2535 1.5109 1.1405 1.3911 1.4607 1.0428 1.4651 2.1078 1.1740 1.1078 0.9896 1.2153 1.1939 1.1602 1.1682 1.1363 1.1972 1.0712 1.2197 1.1694 1.1020 1.2420 1.2206 1.1460 1.2823 1.4228 1.5266 1.5835 1.6767 1.6311 1.7804 1.3747 1.3299 1.3635 1.3544 1.3770 1.3578 1.3674 1.3649 1.3478 1.3723 1.3700 1.3426 1.4144 1.4236 10.9916 35.7657 5.4324 5.4546 5.4721 5.4527 5.4677 5.4805 5.3831 5.5159 5.5244 5.5270 5.5616 5.7906 5.8357 5.8452 5.8869 5.8869 5.8910 5.9841 5.9535 5.9759 5.8722 6.0459 6.0825 6.0614 6.0998 6.0928 6.4091 0.8091 0.3513 1.0526 1.2517 0.3582 0.4379 0.1248 0.0905 0.9040 0.4318 0.9069 0.5159 0.7673 0.7105 0.3431 7.8665 0.8161 0.8036 3.7119 1.1167 2.8284 1.4328 1.5443 0.1289 0.1909 7.8860 1.7718 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