Gaussian 09 GINC-KIMIK2027 CBGUSER 000226701 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.62419999999992 0 1 AuxInfo=1/0/N:17,10,11,8,9,5,4,13,12,16,15,14,7,6,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40ClCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s1s14;s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-757.inp" -scrdir="/scratch/" chk=000226701.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226701 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 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 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 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 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 16 4 6 8 9 5 7 10 11 5 18 19 20 21 7 12 13 22 23 24 25 26 27 28 29 30 31 32 33 14 34 15 35 15 16 17 36 37 38 39 40 1.7774 1.5449 1.534 1.5449 1.5473 1.5449 1.5341 1.5447 1.5474 1.5193 1.0977 1.0973 1.0977 1.0973 1.4169 1.4131 1.4131 1.0964 1.0954 1.096 1.0951 1.0966 1.0965 1.0964 1.0954 1.0961 1.0949 1.0966 1.0965 1.3935 1.0877 1.3934 1.0875 1.3849 1.4932 1.4931 1.0957 1.0936 1.0949 1.0944 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 18 3 3 3 4 4 20 2 2 7 3 3 6 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 6 6 14 7 7 15 12 12 15 13 13 14 1 1 1 14 14 36 15 15 15 38 38 39 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 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 8 9 8 9 9 7 10 11 10 11 11 5 18 19 18 19 19 4 20 21 20 21 21 7 12 12 6 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 14 17 17 14 36 37 36 37 37 38 39 40 39 40 40 111.6378 109.8818 106.3844 108.6884 111.8888 108.291 111.64 109.8783 106.3817 108.6959 111.8782 108.2979 112.0003 110.1491 110.3212 109.184 109.2513 105.7346 111.9993 110.1484 110.3281 109.1827 109.2493 105.7325 122.396 119.1024 118.4773 122.3911 119.0992 118.4847 111.5505 112.0039 111.1394 106.843 107.2049 107.8482 112.5875 110.9146 111.1735 106.6252 107.5425 107.7484 111.5612 112.0021 111.1421 106.8387 107.2052 107.8399 112.5897 110.9084 111.1715 106.6238 107.5543 107.7442 121.8061 119.804 118.3892 121.7995 119.6616 118.5375 119.6842 119.1592 121.1564 119.6921 119.1788 121.129 110.6422 107.4357 108.6015 110.7646 113.0445 106.0988 110.6052 111.2068 111.5938 109.6683 107.0413 106.5597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 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 D107 D108 D109 D110 D111 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 7 7 3 3 6 6 6 6 34 34 7 7 35 35 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 18 19 5 18 19 5 18 19 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 6 13 6 13 6 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 20 21 3 20 21 3 20 21 3 13 3 13 14 34 14 34 15 35 15 35 15 16 15 16 14 17 14 17 13 17 13 17 1 36 37 1 36 37 38 39 40 38 39 40 -45.3808 -167.1003 76.5458 75.2842 -46.4353 -162.7891 -167.703 70.5775 -45.7763 15.4273 -166.3962 -105.9324 72.2442 134.5328 -47.2907 173.3539 -66.9371 53.7719 -64.2168 55.4922 176.2012 57.5395 177.2485 -62.0425 -171.1424 -51.7549 68.1122 66.6943 -173.9182 -54.0511 -53.074 66.3136 -173.8194 -45.3727 -167.0894 76.5556 75.3009 -46.4158 -162.7708 -167.6814 70.6019 -45.7531 15.4199 -166.4272 -105.9418 72.2111 134.5164 -47.3307 173.3425 -66.9478 53.7511 -64.2228 55.4869 176.1858 57.5293 177.2389 -62.0621 -171.1217 -51.7388 68.1175 66.7203 -173.8968 -54.0405 -53.0553 66.3276 -173.816 62.3918 -175.339 -60.1521 -175.3366 -53.0674 62.1195 -60.1453 62.1239 177.3108 -0.7968 -178.9606 -178.9842 2.852 179.7417 -0.5814 -2.0099 177.667 179.7738 -0.6428 -2.0007 177.5828 0.1674 -179.685 -179.5139 0.6337 0.1579 -179.7064 -179.4301 0.7056 0.7774 -179.3611 -179.3733 0.4883 90.0016 -29.0285 -147.947 -89.8486 151.1213 32.2028 113.3297 -124.558 -5.7178 -66.5325 55.5797 174.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10762 LenP2D= 35000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00245 0.00254 0.00349 0.00648 0.00704 0.00857 0.00962 0.01400 0.01501 0.01663 0.01672 0.02022 0.02050 0.02107 0.02239 0.02877 0.03412 0.04477 0.04733 0.04799 0.05039 0.05065 0.05151 0.05258 0.05271 0.05378 0.05393 0.05501 0.05507 0.05557 0.05575 0.05591 0.06858 0.07113 0.07238 0.07263 0.07300 0.08079 0.08328 0.08349 0.10268 0.12090 0.13104 0.13742 0.15067 0.15931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16088 0.16097 0.16156 0.16211 0.17237 0.17768 0.20910 0.21710 0.22773 0.24123 0.24938 0.25110 0.25570 0.27191 0.27538 0.27706 0.27890 0.28099 0.28255 0.28566 0.30090 0.30403 0.32965 0.33739 0.33940 0.33961 0.33985 0.34049 0.34062 0.34069 0.34070 0.34084 0.34098 0.34112 0.34126 0.34144 0.34169 0.34196 0.34204 0.34255 0.34291 0.34314 0.34411 0.34445 0.35033 0.35260 0.36810 0.39569 0.40858 0.43192 0.45460 0.46877 0.49073 RFO step: Lambda=-1.16833943D-07. 1 2 0.00062619 0.00000026 0.00000178 0.00000177 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 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 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 D107 D108 D109 D110 D111 3.66900 2.94008 2.92174 2.94687 2.93991 2.93830 2.91980 2.94778 2.94029 2.90276 2.09350 2.09437 2.09361 2.09454 2.69973 2.67805 2.68647 2.08871 2.08750 2.09135 2.08748 2.09108 2.08836 2.08853 2.08686 2.09137 2.08694 2.09121 2.08870 2.67023 2.07264 2.66291 2.07168 2.69892 2.82342 2.86863 2.07626 2.07652 2.09357 2.08933 2.08455 1.92511 1.91858 1.87961 1.90385 1.94187 1.89451 1.92361 1.92175 1.87869 1.90066 1.94456 1.89440 1.96673 1.89521 1.90409 1.92372 1.91272 1.85807 1.96639 1.89551 1.90289 1.92301 1.91358 1.85923 2.15309 2.07280 2.05702 2.14586 2.06999 2.06696 1.93533 1.94981 1.92423 1.87583 1.88634 1.89019 1.96317 1.91224 1.93893 1.87354 1.88462 1.88873 1.93466 1.94917 1.92377 1.87539 1.88778 1.89106 1.96376 1.91151 1.93882 1.87298 1.88653 1.88757 2.15219 2.07717 2.05376 2.15857 2.07117 2.05343 2.07700 2.08414 2.12203 2.05390 2.10694 2.12233 1.95507 1.79928 1.78877 1.97367 1.99305 1.93585 1.95165 1.94169 1.93703 1.86860 1.87384 1.88770 -0.77370 -2.90997 1.35486 1.32634 -0.80993 -2.82828 -2.89585 1.25106 -0.76729 0.25485 -2.91245 -1.85403 1.26185 2.33964 -0.82767 -3.12516 -1.03310 1.06959 -1.01230 1.07976 -3.10073 1.10627 -3.08485 -0.98215 -3.00382 -0.92152 1.16442 1.16768 -3.03320 -0.94727 -0.92738 1.15492 -3.04233 -0.79840 -2.93375 1.33018 1.29875 -0.83660 -2.85585 -2.92236 1.22548 -0.79378 0.27845 -2.89294 -1.83137 1.28042 2.36283 -0.80856 -3.12932 -1.03869 1.06438 -1.01835 1.07228 -3.10784 1.10150 -3.09106 -0.98799 -2.99591 -0.91443 1.16952 1.17641 -3.02530 -0.94135 -0.91628 1.16520 -3.03404 1.09938 -3.06400 -1.02314 -3.06364 -0.94384 1.09701 -1.02430 1.09551 3.13636 -0.01564 -3.12748 -3.13173 0.03961 -3.13851 0.01451 -0.02121 3.13181 3.14047 0.00384 -0.02955 3.11700 -0.00987 3.12714 3.12044 -0.02573 -0.00152 3.13497 3.13516 -0.01153 0.02109 -3.11535 -3.11583 0.03092 1.71794 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0.00002 0.00001 0.00005 0.00000 0.00006 0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00002 0.00001 0.00002 0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00002 0.00011 0.00012 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00007 -0.00015 -0.00001 -0.00002 0.00010 0.00014 -0.00008 -0.00006 0.00010 -0.00002 -0.00014 0.00020 -0.00018 -0.00008 0.00012 -0.00004 0.00009 0.00011 -0.00021 -0.00005 0.00013 -0.00003 0.00005 0.00012 -0.00008 0.00009 -0.00002 0.00002 -0.00006 0.00007 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00007 -0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00009 0.00025 0.00020 -0.00006 -0.00012 -0.00013 0.00007 0.00001 -0.00007 0.00005 0.00001 -0.00007 -0.00034 -0.00011 -0.00026 -0.00050 -0.00027 -0.00042 -0.00042 -0.00019 -0.00034 -0.00024 -0.00053 -0.00001 -0.00030 -0.00023 -0.00052 0.00005 0.00003 0.00009 -0.00013 -0.00015 -0.00010 0.00007 0.00005 0.00010 0.00030 0.00033 0.00029 0.00033 0.00035 0.00032 0.00020 0.00022 0.00019 -0.00038 -0.00017 -0.00036 -0.00049 -0.00028 -0.00048 -0.00022 -0.00002 -0.00021 -0.00019 0.00107 -0.00005 0.00120 -0.00020 0.00105 0.00050 0.00048 0.00048 0.00036 0.00034 0.00033 0.00029 0.00028 0.00027 -0.00094 -0.00088 -0.00089 -0.00083 -0.00076 -0.00078 -0.00084 -0.00078 -0.00079 0.00067 0.00045 0.00061 0.00042 0.00020 0.00036 0.00058 0.00036 0.00052 0.00055 -0.00070 0.00083 -0.00042 0.00040 0.00016 0.00013 -0.00011 -0.00065 -0.00059 0.00054 0.00060 0.00007 0.00019 0.00031 0.00043 -0.00034 -0.00037 -0.00040 -0.00044 0.00002 0.00006 -0.00010 -0.00006 -0.00130 -0.00152 -0.00118 -0.00118 -0.00140 -0.00107 0.00011 0.00023 0.00010 0.00007 0.00019 0.00006 3.66849 2.94000 2.92184 2.94683 2.94000 2.93826 2.91972 2.94776 2.94035 2.90278 2.09351 2.09442 2.09361 2.09460 2.69976 2.67803 2.68643 2.08874 2.08754 2.09138 2.08747 2.09110 2.08839 2.08856 2.08691 2.09139 2.08696 2.09123 2.08873 2.67028 2.07263 2.66295 2.07171 2.69890 2.82353 2.86875 2.07628 2.07653 2.09357 2.08936 2.08458 1.92504 1.91843 1.87960 1.90383 1.94197 1.89465 1.92353 1.92169 1.87879 1.90064 1.94442 1.89460 1.96655 1.89513 1.90421 1.92368 1.91280 1.85818 1.96618 1.89547 1.90302 1.92298 1.91362 1.85935 2.15301 2.07289 2.05700 2.14588 2.06993 2.06703 1.93530 1.94984 1.92425 1.87581 1.88632 1.89020 1.96323 1.91220 1.93894 1.87355 1.88459 1.88873 1.93471 1.94914 1.92378 1.87537 1.88777 1.89106 1.96375 1.91149 1.93879 1.87305 1.88652 1.88758 2.15217 2.07723 2.05374 2.15852 2.07119 2.05346 2.07703 2.08413 2.12202 2.05391 2.10689 2.12237 1.95498 1.79952 1.78897 1.97362 1.99293 1.93572 1.95172 1.94171 1.93696 1.86865 1.87385 1.88763 -0.77404 -2.91008 1.35460 1.32585 -0.81020 -2.82870 -2.89627 1.25087 -0.76763 0.25461 -2.91299 -1.85403 1.26156 2.33941 -0.82819 -3.12511 -1.03307 1.06968 -1.01243 1.07961 -3.10083 1.10634 -3.08481 -0.98205 -3.00351 -0.92119 1.16471 1.16801 -3.03285 -0.94695 -0.92718 1.15515 -3.04214 -0.79878 -2.93392 1.32982 1.29826 -0.83688 -2.85633 -2.92258 1.22546 -0.79399 0.27827 -2.89187 -1.83142 1.28162 2.36263 -0.80750 -3.12882 -1.03820 1.06485 -1.01800 1.07262 -3.10751 1.10179 -3.09078 -0.98772 -2.99685 -0.91530 1.16862 1.17558 -3.02606 -0.94213 -0.91712 1.16442 -3.03483 1.10006 -3.06355 -1.02254 -3.06322 -0.94364 1.09737 -1.02371 1.09587 3.13688 -0.01509 -3.12818 -3.13090 0.03919 -3.13811 0.01468 -0.02108 3.13170 3.13982 0.00325 -0.02901 3.11760 -0.00980 3.12733 3.12075 -0.02531 -0.00185 3.13460 3.13476 -0.01197 0.02111 -3.11529 -3.11592 0.03086 1.71664 -0.30765 -2.54293 -1.42953 2.82936 0.59408 1.98602 -2.20859 -0.10592 -1.16092 0.92765 3.03032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.003106 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.558590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 16 4 6 8 9 5 7 10 11 5 18 19 20 21 7 12 13 22 23 24 25 26 27 28 29 30 31 32 33 14 34 15 35 15 16 17 36 37 38 39 40 1.9416 1.5558 1.5461 1.5594 1.5557 1.5549 1.5451 1.5599 1.5559 1.5361 1.1078 1.1083 1.1079 1.1084 1.4286 1.4172 1.4216 1.1053 1.1047 1.1067 1.1046 1.1065 1.1051 1.1052 1.1043 1.1067 1.1044 1.1066 1.1053 1.413 1.0968 1.4092 1.0963 1.4282 1.4941 1.518 1.0987 1.0988 1.1079 1.1056 1.1031 -DE/DX = 0.0|-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 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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 18 3 3 3 4 4 20 2 2 7 3 3 6 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 6 6 14 7 7 15 12 12 15 13 13 14 1 1 1 14 14 36 15 15 15 38 38 39 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 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 8 9 8 9 9 7 10 11 10 11 11 5 18 19 18 19 19 4 20 21 20 21 21 7 12 12 6 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 14 17 17 14 36 37 36 37 37 38 39 40 39 40 40 110.3005 109.9265 107.6936 109.0827 111.2609 108.5474 110.2147 110.1079 107.6408 108.8998 111.415 108.5409 112.6854 108.5875 109.0962 110.221 109.5905 106.4595 112.6657 108.6049 109.0276 110.1803 109.6399 106.526 123.363 118.7628 117.8585 122.949 118.6016 118.4281 110.8864 111.7157 110.2503 107.477 108.0794 108.2999 112.4812 109.5632 111.0928 107.346 107.9805 108.2164 110.8477 111.6793 110.224 107.4521 108.1618 108.3497 112.5151 109.5213 111.0863 107.3138 108.0904 108.1496 123.3116 119.0133 117.672 123.677 118.6695 117.6529 119.0033 119.4126 121.5836 117.68 120.719 121.6004 112.0172 103.091 102.4888 113.0832 114.1933 110.9159 111.8216 111.2509 110.9835 107.0626 107.3634 108.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 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 D107 D108 D109 D110 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 7 7 3 3 6 6 6 6 34 34 7 7 35 35 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 5 18 19 5 18 19 5 18 19 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 6 13 6 13 6 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 20 21 3 20 21 3 20 21 3 13 3 13 14 34 14 34 15 35 15 35 15 16 15 16 14 17 14 17 13 17 13 17 1 36 37 1 36 37 38 39 40 38 39 -44.33 -166.7291 77.6276 75.9939 -46.4053 -162.0485 -165.9202 71.6807 -43.9626 14.6018 -166.8714 -106.2279 72.2989 134.0514 -47.4218 -179.0586 -59.1925 61.2832 -58.0004 61.8657 -177.6586 63.3849 -176.749 -56.2732 -172.106 -52.799 66.7161 66.9034 -173.7896 -54.2745 -53.1347 66.1723 -174.3126 -45.745 -168.0916 76.2137 74.4131 -47.9336 -163.6283 -167.4388 70.2146 -45.4801 15.9541 -165.7532 -104.9298 73.3629 135.3804 -46.3269 -179.2966 -59.5124 60.9843 -58.3472 61.4369 -178.0664 63.1113 -177.1045 -56.6078 -171.6528 -52.3929 67.0084 67.4034 -173.3367 -53.9355 -52.4989 66.761 -173.8377 62.9901 -175.5541 -58.6219 -175.5338 -54.0781 62.8542 -58.6878 62.7679 179.7002 -0.8959 -179.1914 -179.4352 2.2693 -179.8233 0.8314 -1.215 179.4397 179.9359 0.2202 -1.6932 178.591 -0.5657 179.1722 178.7878 -1.4744 -0.0869 179.6207 179.6315 -0.6608 1.2083 -178.4966 -178.5237 1.7715 98.4308 -17.5404 -145.6313 -81.8383 162.1905 34.0996 113.7842 -126.5565 -6.0748 -66.5198 53.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.62419999999992 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4.510968 6.890421 7.204475 6.354880 5.743579 4.269329 3.248229 2.951828 2.186782 3.068304 1.107868 8.310209 7.539048 7.847692 6.955357 6.575113 6.732790 7.992633 7.060488 8.276887 7.151029 5.808597 6.729084 7.299812 5.271820 6.822214 5.536558 5.039270 3.423645 4.031012 2.432010 0.000000 2.992408 6.421022 5.818423 7.230070 7.089891 4.911356 4.554822 7.195969 6.873998 6.049927 6.169086 4.188770 3.313384 2.855035 2.177940 2.907053 1.105624 8.288874 7.208044 7.956157 7.366063 6.935323 7.263000 8.251104 6.756387 7.974157 6.563407 5.391854 6.202240 7.060716 5.664648 7.223982 6.251415 4.922967 3.545796 4.001135 2.653190 1.780051 0.000000 4.647278 6.421381 5.003510 6.940722 6.430476 4.891449 4.062201 7.162424 7.216316 5.263053 4.964712 4.618307 2.641768 3.480485 2.172667 4.091751 1.103099 8.018414 6.988709 7.177723 6.659170 7.104502 6.986139 8.239185 7.318263 8.263809 6.969406 4.503672 5.715056 6.135218 4.264263 5.966181 5.075586 5.581301 2.346455 5.150868 3.816751 1.781465 1.788673 0.000000 0.6236041 0.2783114 0.2197000 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= 218 218 218 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10719 LenP2D= 34784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1082.20482085731 -1082.33638117307 -0.131560315756 -1082.60604826633 -0.269667093258 -1082.59959414043 0.006454125897 -1082.61231845912 -0.012724318693 -1082.61325249873 -0.000934039607 -1082.61326955205 -0.000017053317 -1082.61327237220 -0.000002820149 -1082.61335272693 -0.000080354732 -1082.61335328585 -0.000000558923 -1082.61335324565 0.000000040201 -1082.61335332080 -0.000000075147 -1082.61335332415 -0.000000003356 -1082.61335332477 -0.000000000620 -1082.61335332483 -0.000000000061 -1082.61335332482 0.000000000010 -1082.61335332 16 1.078800381705e+03 -5.302003687417e+03 1.758385634876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 983040000 MDV= 665335555 LenX= 665335555 LenY= 665284938 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85653245e-01 2.58026338e-01 5.89499656e-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 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 0.025012242 -0.008998310 -0.041497475 -0.003326935 -0.008404993 -0.003288754 -0.006657396 0.005712024 0.002812863 -0.000053615 0.002381948 0.001766721 0.001106381 -0.001925005 -0.001469069 -0.001864680 -0.005709687 -0.001302010 -0.004487749 0.003327550 0.000160812 -0.000327738 -0.000307582 0.003991231 0.004299593 0.000221202 -0.000623353 0.000487764 0.000455544 -0.004234087 0.004126710 0.001486629 0.001240545 -0.011376134 -0.002021924 0.000045202 -0.010915208 -0.003895078 -0.000946975 0.007179962 -0.019604370 0.007948051 -0.000431135 0.025710739 -0.003340619 -0.014708769 0.001292729 0.039304897 0.003590024 0.008715191 -0.001720869 -0.002545647 -0.006744210 0.001925119 0.002475165 0.000288123 -0.007095963 -0.004407342 0.005514653 -0.002453341 0.001401526 0.000428350 0.007331753 0.005887600 -0.002155701 0.000931802 -0.001596961 0.004795173 0.003763325 -0.005594890 -0.004418206 -0.001155874 0.005605131 -0.003192240 0.002289463 -0.006227181 -0.002433658 0.000684381 0.001241109 0.002393087 -0.005216175 0.004880366 0.003981094 -0.000089128 0.000870454 -0.004909718 -0.003680499 -0.006866264 0.002050592 0.000201463 0.004478897 0.005015937 -0.001571286 -0.006495148 0.000151472 -0.001650729 0.001088157 -0.002047005 0.005533851 0.000411760 -0.005900959 -0.000613823 -0.001255260 0.005244081 0.000439119 -0.000811117 -0.005097099 -0.000132178 0.003166247 0.005195935 -0.001043540 0.007311689 0.001008550 0.005048303 0.007943865 -0.002018530 -0.002134551 -0.002615475 0.004413672 -0.000158604 0.041497475 0.007696346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1082.62743504245 -1082.62744945107 -0.000014408614 -1082.62744934157 0.000000109495 -1082.62744952423 -0.000000182660 -1082.62744953595 -0.000000011722 -1082.62744953825 -0.000000002292 -1082.62744953836 -0.000000000108 -1082.62744953833 0.000000000025 -1082.62744953833 -0.000000000002 -1082.62744954 9 1.077873376106e+03 -5.260392281126e+03 1.738126674504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 983040000 MDV= 665335555 LenX= 665335555 LenY= 665284938 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.669770 -9.950908 -9.917781 -9.917161 -9.914885 -9.913448 -9.910755 -9.907952 -9.901170 -9.896532 -9.890357 -9.889545 -9.889053 -9.883672 -9.883037 -9.882967 -9.881855 -9.148219 -6.973762 -6.960593 -6.960415 -0.794958 -0.764544 -0.736694 -0.732340 -0.690316 -0.676549 -0.649267 -0.622123 -0.616866 -0.614268 -0.600733 -0.566430 -0.543588 -0.530796 -0.502089 -0.458960 -0.441665 -0.433410 -0.415630 -0.396619 -0.394331 -0.388030 -0.381528 -0.380093 -0.374918 -0.368521 -0.358406 -0.353675 -0.349344 -0.342762 -0.340663 -0.335625 -0.330001 -0.322769 -0.317131 -0.313540 -0.307973 -0.294295 -0.292312 -0.284069 -0.273926 -0.260899 -0.258491 -0.240187 -0.238338 -0.215927 -0.205973 -0.063604 -0.033084 0.004228 0.072313 0.079904 0.081822 0.096478 0.101033 0.106739 0.112590 0.113598 0.114982 0.118801 0.128745 0.131528 0.137982 0.142849 0.144521 0.151677 0.154521 0.156609 0.159894 0.163569 0.173894 0.179599 0.180439 0.181703 0.189209 0.191446 0.198757 0.204601 0.207197 0.214178 0.221197 0.224720 0.229171 0.240704 0.252930 0.258470 0.262440 0.263180 0.275535 0.277169 0.285391 0.289993 0.300147 0.307381 0.312305 0.318968 0.331325 0.332820 0.344207 0.349272 0.360257 0.365002 0.373417 0.375706 0.379576 0.384469 0.395072 0.404739 0.410450 0.414859 0.421238 0.431896 0.433726 0.442637 0.453558 0.458250 0.464287 0.479943 0.485905 0.487083 0.512596 0.517863 0.524042 0.553717 0.566142 0.566958 0.588639 0.599692 0.623595 0.631502 0.656754 0.660954 0.668260 0.692728 0.705952 0.716729 0.727049 0.743317 0.754285 0.791533 0.816396 0.856587 0.869209 0.881504 0.906013 0.914199 0.944351 0.954851 0.967296 0.986997 1.002571 1.016554 1.039274 1.045720 1.073036 1.076141 1.087739 1.091293 1.101234 1.109757 1.121612 1.134340 1.141473 1.149204 1.154799 1.167730 1.176030 1.184803 1.190372 1.206940 1.225383 1.234910 1.275930 1.285363 1.306863 1.315268 1.333405 1.357967 1.382962 1.447071 1.467655 1.490636 5.923004 5.929175 5.944353 8.692729 22.341351 22.532876 22.583022 22.597941 22.618251 22.631137 22.634143 22.644796 22.651883 22.659104 22.691842 22.723333 22.736074 22.753104 22.767000 22.839584 217.566344 137.017166 15.957096 15.959445 15.959530 15.954789 15.953850 15.953858 15.953622 15.952553 15.952570 15.955615 15.956810 15.956600 15.956201 15.956227 15.956267 15.956200 21.398629 20.480404 20.497392 20.497647 1.444501 1.606989 1.907704 1.586945 1.507827 1.948041 1.386099 1.599479 1.321855 1.352443 1.703342 1.407249 1.401751 1.478402 1.335798 1.401931 1.108381 1.126050 1.062144 1.112860 1.110685 1.096618 1.067499 1.096416 1.086530 1.113682 1.159732 1.279299 1.193345 1.252692 1.012184 1.268227 1.277371 1.097684 1.331883 1.101053 1.128048 1.314786 1.317636 1.264470 1.241014 1.454047 1.489315 2.245495 2.297303 1.299261 1.358151 1.934121 1.426544 1.922626 1.061538 1.279282 1.101620 1.311813 1.239352 1.131421 1.126096 1.139971 1.133698 1.049828 1.131827 1.099369 1.098519 1.288604 1.071251 1.140959 1.206617 0.963169 1.106684 1.080858 1.176789 0.933795 1.170027 1.146945 1.208736 1.094339 1.326483 1.282488 0.959455 1.207679 1.172243 1.504053 1.407627 1.270795 1.349448 1.471715 1.472170 1.454002 1.665109 1.398717 1.745049 1.630136 1.418194 1.412979 1.395706 1.110497 1.466197 2.258862 1.467078 1.546119 1.997106 1.679071 1.887964 1.831705 1.785283 1.725334 2.217548 1.780389 2.443057 2.206468 2.110614 2.255185 2.287761 2.274711 2.302793 2.353992 2.104842 1.664532 2.023926 1.951462 1.718613 2.125576 1.976958 2.324541 1.876057 1.897133 2.173022 1.838473 3.118063 3.166030 2.504087 2.630749 2.079958 2.136603 2.133326 3.076463 2.382196 2.485012 2.305979 2.437466 2.713433 2.202773 2.834080 2.731793 3.022903 2.940710 3.090603 2.961989 3.173673 2.914914 2.995681 3.173543 3.005587 2.896695 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0.00537 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 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 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 0.74383 1.22403 0.97411 1.01232 1.07806 0.93590 1.79755 1.80237 1.78726 0.22862 0.22812 0.22931 0.84702 0.90992 0.71738 0.91282 0.99276 0.69001 1.17437 0.81390 0.72088 0.54945 0.85901 0.85651 0.85380 0.06498 -0.02914 -0.04003 1.17437 0.81389 0.72091 0.54991 0.85352 0.86318 0.85343 0.06091 -0.02642 -0.03967 1.17429 0.81412 0.71964 0.66172 0.87678 0.87953 0.90390 0.15426 0.12719 0.18019 1.17429 0.81412 0.71983 0.66016 0.88624 0.86613 0.90771 0.18723 0.08512 0.19043 1.17439 0.81371 0.74748 0.49400 0.90989 0.90411 0.76767 -0.10378 -0.26428 0.21062 1.17442 0.81369 0.75013 0.49933 0.90780 0.91165 0.75159 -0.09012 -0.26115 0.20877 1.17428 0.81422 0.72523 0.70961 0.91877 0.90896 0.86963 0.23225 0.24311 0.15084 1.17427 0.81423 0.72515 0.71626 0.91807 0.88484 0.89696 0.20896 0.19500 0.20568 1.17428 0.81423 0.72509 0.71009 0.91907 0.91433 0.86453 0.22942 0.24862 0.14454 1.17427 0.81423 0.72512 0.71618 0.91761 0.88408 0.89783 0.22089 0.18452 0.20686 1.17435 0.81383 0.74939 0.58288 0.92559 0.93467 0.76218 0.17320 0.23838 0.25675 1.17434 0.81386 0.74760 0.57548 0.91908 0.93442 0.77583 0.16490 0.25585 0.26853 1.17434 0.81387 0.74948 0.40822 0.88931 0.91502 0.80058 -0.15818 -0.23875 0.21535 1.17440 0.81384 0.75419 0.42514 0.91577 0.90426 0.75491 -0.07125 -0.20461 0.19949 1.17445 0.81400 0.72573 0.91278 0.88383 0.97295 0.73184 0.15549 0.28755 0.15174 1.17418 0.81429 0.72158 0.73549 0.90828 0.90322 0.92474 0.20590 0.21642 0.22947 0.51436 0.28405 0.51497 0.27531 0.51433 0.28398 0.51494 0.27722 0.51236 0.26591 0.51262 0.26143 0.51164 0.27442 0.51369 0.27646 0.51098 0.27584 0.51056 0.26302 0.51204 0.26424 0.51260 0.25933 0.51153 0.27527 0.51375 0.27614 0.51087 0.27485 0.51076 0.26599 0.51790 0.25044 0.51859 0.24981 0.51257 0.21332 0.51154 0.22238 0.50800 0.26725 0.50565 0.24394 0.51223 0.25654 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 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 -0.111392 0.176269 0.175980 -0.491618 -0.491263 0.346194 0.333893 -0.746893 -0.739414 -0.744189 -0.741588 -0.611222 -0.629890 0.430760 0.333866 -0.810352 -0.833556 0.201585 0.209714 0.201694 0.207837 0.221737 0.225954 0.213940 0.209850 0.213184 0.226428 0.223716 0.228075 0.213201 0.210112 0.214283 0.223251 0.231660 0.231602 0.274113 0.266083 0.224744 0.250415 0.231235 0.00000 -1.00788428e+00 2.60910212e-01 7.03704813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5618 0.6632 1.7886 3.1940 -117.7688 -106.0650 -114.4747 3.8677 9.0297 -2.3363 -4.9993 6.7045 -1.7052 3.8677 9.0297 -2.3363 -135.5009 19.0055 20.5015 -22.6231 24.1982 42.7212 -27.1810 4.9985 9.3214 -7.2991 -4688.8413 -1982.3171 -619.4104 147.8321 246.0722 76.0140 -28.2436 92.8175 -0.5752 -1056.7902 -843.6922 -455.4423 -32.5985 47.2022 23.5348 0 -1082.6274495 2.93E-9 2.038E-5 -3.7168675,4.984647,-1.2677795,2.8755507,6.7133654,-1.7369675 C01 [X(C16H23Cl1)] -1.0078843 0.2609102 0.7037048 @ -0.000037675 -0.000004443 0.000018344 -0.000042441 -0.000021906 0.000036565 -0.000024308 0.000016141 -0.000005752 0.000012274 0.000014159 -0.000014841 0.000011004 -0.000014861 0.000040741 0.000031271 -0.000005156 0.000004930 0.000009613 0.000021596 -0.000095363 -0.000022628 0.000023616 -0.000005469 0.000005124 -0.000020656 -0.000017619 0.000003530 -0.000011421 0.000006440 0.000037598 0.000022673 0.000036222 -0.000045619 0.000000041 -0.000029336 -0.000051802 -0.000016976 0.000023144 0.000003289 -0.000004957 0.000005830 0.000002354 -0.000012218 0.000006564 0.000055835 -0.000038071 -0.000043386 0.000027667 0.000013782 0.000001660 -0.000006451 0.000001524 0.000024086 0.000003901 0.000012542 -0.000021877 0.000002156 0.000012123 -0.000005310 0.000014473 -0.000004167 0.000040296 0.000014450 -0.000004912 0.000000348 -0.000002807 0.000015348 0.000014864 -0.000011960 -0.000007369 0.000002090 -0.000013057 -0.000001043 -0.000008627 -0.000026950 0.000002795 0.000001881 -0.000004636 0.000006620 -0.000013940 0.000007561 0.000008196 -0.000001658 -0.000004620 -0.000013285 -0.000006291 -0.000008285 0.000013331 0.000014001 0.000029598 0.000001288 0.000005028 -0.000003558 0.000000286 0.000004368 0.000010605 -0.000004393 0.000020860 0.000007276 -0.000001084 0.000002283 -0.000005466 0.000026249 0.000017274 -0.000005730 -0.000007002 -0.000000320 0.000002733 0.000003756 -0.000020007 0.000019028 -0.000009104 -0.000002955 0.000013537 -0.000014234 -0.000023405 -0.000006885 0.000001193 -0.000011662 227.62419999999992 AuxInfo=1/0/N:17,10,11,8,9,5,4,13,12,16,15,14,7,6,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40ClCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s1s14;s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226701 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H23Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:17,10,11,8,9,5,4,13,12,16,15,14,7,6,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40ClCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s1s14;s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1358.inp" -scrdir="/scratch/" chk=000226701-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226701 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 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 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 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 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| 0.000725 0.000115 0.081131 0.027208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.675739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.7647692240 224 512 224 68 68 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 40 40 40 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 0 227.62419999999992 AuxInfo=1/0/N:17,10,11,8,9,5,4,13,12,16,15,14,7,6,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40ClCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s1s14;s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082911 0.000000 6.895096 3.119340 0.000000 7.265444 1.555824 2.572537 0.000000 7.729655 2.573620 1.554881 1.536076 0.000000 4.950689 1.546119 2.613317 2.545627 2.894574 0.000000 5.417984 2.619340 1.545089 2.903298 2.542679 1.428633 0.000000 6.805459 1.559416 4.014028 2.550710 3.214502 2.529577 3.557126 0.000000 5.888610 1.555732 4.392858 2.512402 3.892326 2.560317 3.783889 2.528926 0.000000 7.170489 3.991043 1.559901 3.199688 2.553161 3.538497 2.526257 5.197990 4.890579 0.000000 7.755656 4.408445 1.555933 3.894390 2.510956 3.789570 2.561984 4.942384 5.815376 2.529380 0.000000 3.729205 2.550978 3.884815 3.855407 4.301217 1.417163 2.437519 3.177696 3.000715 4.706312 4.893120 0.000000 4.814975 3.898078 2.551729 4.315592 3.853677 2.448612 1.421617 4.730807 4.895568 3.184175 2.994013 2.768073 0.000000 2.859528 3.880628 4.405350 5.025686 5.199732 2.490884 2.862069 4.469354 4.351233 5.114375 5.145523 1.413027 2.428020 0.000000 3.594296 4.429041 3.880228 5.222893 5.025495 2.884555 2.495673 5.140764 5.167017 4.472204 4.341845 2.448143 1.409153 1.428206 0.000000 1.941552 5.052943 5.898977 6.346128 6.640332 3.838622 4.355163 5.460945 5.243571 6.567221 6.590231 2.510486 3.816118 1.494091 2.550935 0.000000 3.690507 5.946845 5.087865 6.692644 6.377198 4.402141 3.876654 6.615296 6.632587 5.505778 5.263926 3.854131 2.544705 2.572199 1.518015 3.006479 0.000000 8.158988 2.178689 3.529095 1.107833 2.182473 3.485562 3.963046 2.661679 2.827341 4.131147 4.686450 4.699669 5.383374 5.960798 6.259940 7.209915 7.745787 0.000000 7.187138 2.185666 2.806431 1.108293 2.174735 2.928303 3.168781 3.488466 2.603266 2.856712 4.273216 4.156602 4.471435 5.242068 5.378902 6.550001 6.792640 1.775212 0.000000 8.707828 3.529899 2.178131 2.181997 1.107890 3.957384 3.485473 4.140931 4.685423 2.676448 2.812617 5.372520 4.699927 6.240167 5.962523 7.697894 7.243777 2.487779 2.534050 0.000000 8.034953 2.807690 2.184012 2.175439 1.108385 3.148413 2.911913 2.878213 4.278448 3.493386 2.611358 4.441944 4.137622 5.335851 5.220623 6.718331 6.556385 2.535989 3.091808 1.776100 0.000000 6.273454 2.209627 4.736587 3.520681 4.179947 2.765619 3.958175 1.105296 2.805612 5.935357 5.612608 2.885939 4.905248 4.109210 5.011406 4.849615 6.417398 3.708496 4.348301 5.169692 3.818938 0.000000 7.283212 2.219638 3.713793 2.810161 2.914244 2.809413 3.453693 1.104658 3.509624 5.093664 4.326623 3.589028 4.576143 4.690088 5.127707 5.770284 6.539625 2.957973 3.872291 3.816224 2.237486 1.781943 0.000000 7.687447 2.202550 4.749936 2.805780 3.665910 3.498161 4.510130 1.106695 2.737418 5.823785 5.700764 4.162497 5.761010 5.505256 6.214387 6.435448 7.700849 2.461523 3.709280 4.395011 3.340401 1.790439 1.792418 0.000000 5.384772 2.225941 5.153987 3.499039 4.767901 2.899912 4.281450 2.745613 1.104646 5.756482 6.497275 2.816905 5.206661 4.123804 5.190456 4.734952 6.593325 3.788617 3.682402 5.649409 5.004536 2.569850 3.796113 3.003099 0.000000 6.938139 2.190349 4.990425 2.677886 4.183406 3.512141 4.645705 2.809782 1.106550 5.440646 6.394844 4.067267 5.862690 5.440140 6.232923 6.310513 7.712849 2.548116 2.769217 4.800937 4.540206 3.234377 3.803967 2.563284 1.781450 0.000000 5.572386 2.208853 4.391646 2.817586 4.145983 2.779378 3.791317 3.504634 1.105115 4.545906 5.908282 3.185411 4.780545 4.354028 5.052600 5.255789 6.443502 3.314807 2.464662 4.852346 4.761894 3.793306 4.383922 3.786896 1.787513 1.791727 0.000000 6.841468 4.717870 2.209494 4.169614 3.521877 3.943977 2.763992 5.940467 5.561774 1.105204 2.803105 4.884038 2.894445 4.987175 4.112077 6.375772 4.896557 5.162712 3.805535 3.718762 4.350126 6.551332 5.823491 6.674824 6.318747 6.238629 5.118055 0.000000 6.891826 3.674454 2.219355 2.896601 2.815425 3.423378 2.801444 5.070588 4.253832 1.104321 3.509628 4.540143 3.594357 5.096646 4.693327 6.484770 5.816094 3.806841 2.216590 2.985412 3.874566 5.793033 5.198391 5.603956 5.165423 4.760141 3.739509 1.781314 0.000000 8.274623 4.724561 2.202649 3.642030 2.806256 4.491353 3.495372 5.824915 5.644756 1.106706 2.740156 5.736962 4.168641 6.188472 5.507580 7.653116 6.479745 4.375947 3.299820 2.472560 3.721224 6.672269 5.629491 6.326513 6.590661 6.036286 5.338012 1.791308 1.792717 0.000000 7.611895 5.169444 2.226325 4.768883 3.497192 4.291980 2.906680 5.810525 6.492305 2.741505 1.104363 5.210891 2.817206 5.176844 4.119656 6.563516 4.761153 5.649230 4.997686 3.774278 3.689316 6.374297 5.243526 6.645996 7.120848 7.172553 6.458822 2.562785 3.791495 2.999721 0.000000 8.802228 4.997669 2.190038 4.175726 2.672540 4.645479 3.512354 5.484269 6.386632 2.814724 1.106623 5.855937 4.063320 6.210392 5.432501 7.668783 6.333943 4.792133 4.521400 2.525559 2.780791 6.281963 4.823586 6.085976 7.170838 6.817544 6.484956 3.237867 3.808872 2.571478 1.780911 0.000000 7.788832 4.423219 2.209083 4.158804 2.818691 3.804670 2.779387 4.618635 5.930869 3.504876 1.105293 4.784137 3.168373 5.029435 4.335070 6.398300 5.258085 4.863371 4.768402 3.299176 2.472697 5.190955 3.831816 5.417804 6.488712 6.516650 6.202164 3.788982 4.383625 3.790660 1.788673 1.791174 0.000000 3.781398 2.722129 4.778666 4.214625 4.934490 2.172337 3.432968 3.100260 2.719749 5.588611 5.851350 1.096792 3.864691 2.153851 3.430355 2.676726 4.722851 4.877245 4.535299 5.998766 5.018879 2.538639 3.753437 3.931865 2.152259 3.720151 3.066524 5.853908 5.289183 6.590124 6.252316 6.763150 5.687654 0.000000 5.571792 4.785303 2.716057 4.938358 4.205404 3.438685 2.172149 5.614457 5.843474 3.104311 2.702522 3.864341 1.096283 3.415033 2.149767 4.695095 2.714052 5.999721 5.033348 4.867700 4.513838 5.878964 5.330858 6.615008 6.241067 6.759870 5.668260 2.547833 3.757882 3.935609 2.141819 3.708244 3.037575 4.960912 0.000000 2.437852 5.012811 6.392954 6.448215 6.907566 4.059118 4.865113 5.207649 5.042257 7.164354 7.160721 2.649948 4.588028 2.174096 3.462325 1.098712 4.069557 7.189504 6.729604 7.994704 6.904897 4.427826 5.625684 6.090808 4.339582 6.035160 5.206132 7.112586 7.005971 8.236367 7.274106 8.208600 6.886260 2.368995 5.551534 0.000000 2.428954 5.921538 6.429752 7.165744 7.281868 4.622056 4.920642 6.218442 6.260598 7.144110 6.897010 3.393732 4.142292 2.187563 2.777490 1.098849 2.725131 8.050999 7.421344 8.330914 7.278453 5.588857 6.380266 7.233509 5.772600 7.325407 6.300776 6.847696 7.195019 8.207215 6.752361 7.999250 6.624094 3.659884 4.857831 1.810153 0.000000 4.043918 6.454429 5.736587 7.305757 6.940333 4.938245 4.510968 6.890421 7.204474 6.354880 5.743579 4.269330 3.248229 2.951828 2.186782 3.068304 1.107867 8.310208 7.539048 7.847691 6.955357 6.575113 6.732789 7.992633 7.060487 8.276887 7.151028 5.808597 6.729085 7.299812 5.271820 6.822214 5.536558 5.039270 3.423645 4.031012 2.432009 0.000000 2.992408 6.421021 5.818422 7.230070 7.089891 4.911356 4.554821 7.195968 6.873997 6.049927 6.169086 4.188770 3.313384 2.855034 2.177939 2.907052 1.105624 8.288873 7.208043 7.956156 7.366062 6.935323 7.262999 8.251104 6.756386 7.974156 6.563406 5.391854 6.202240 7.060715 5.664648 7.223982 6.251415 4.922967 3.545795 4.001134 2.653189 1.780051 0.000000 4.647279 6.421381 5.003509 6.940722 6.430476 4.891449 4.062201 7.162424 7.216316 5.263053 4.964712 4.618307 2.641768 3.480484 2.172667 4.091751 1.103099 8.018414 6.988709 7.177722 6.659170 7.104502 6.986139 8.239185 7.318262 8.263809 6.969405 4.503672 5.715057 6.135218 4.264262 5.966181 5.075586 5.581301 2.346454 5.150869 3.816751 1.781465 1.788673 0.000000 C16H23Cl 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 0 227.62419999999992 AuxInfo=1/0/N:17,10,11,8,9,5,4,13,12,16,15,14,7,6,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40ClCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s1s14;s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236042 0.2783114 0.2197000 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= 11628 NPrTT= 57041 LenC2= 10719 LenP2D= 34784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1082.24289904571 -1082.35546830023 -0.112569254519 -1082.61198973562 -0.256521435393 -1082.60528160961 0.006708126010 -1082.62520974151 -0.019928131905 -1082.62719390158 -0.001984160062 -1082.62725035075 -0.000056449178 -1082.62725965280 -0.000009302045 -1082.62742070224 -0.000161049437 -1082.62742074586 -0.000000043623 -1082.62742095203 -0.000000206166 -1082.62742121864 -0.000000266615 -1082.62742123093 -0.000000012285 -1082.62742123125 -0.000000000323 -1082.62742123128 -0.000000000028 -1082.62742123126 0.000000000019 -1082.62742123 16 1.077873605315e+03 -5.260392846317e+03 1.738127050547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239421. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.73D+02 9.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 7.76D+01 1.68D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.68D-01 4.52D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.90D-05 5.97D-04. 56 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.55D-09 3.75D-06. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.98D-13 3.23D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.51D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.321 0.642 186.336 0.219 -0.301 133.875 386.105 7.001 327.286 2.994 -3.461 231.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.700S Mon Jan 8 21:17:45 2018 -100.66976 -9.95091 -9.91777 -9.91716 -9.91488 -9.91345 -9.91075 -9.90794 -9.90116 -9.89653 -9.89036 -9.88955 -9.88905 -9.88367 -9.88303 -9.88296 -9.88185 -9.14821 -6.97376 -6.96059 -6.96041 -0.79496 -0.76454 -0.73669 -0.73233 -0.69031 -0.67655 -0.64927 -0.62212 -0.61686 -0.61427 -0.60073 -0.56642 -0.54359 -0.53079 -0.50209 -0.45896 -0.44167 -0.43341 -0.41563 -0.39661 -0.39433 -0.38802 -0.38152 -0.38009 -0.37491 -0.36852 -0.35840 -0.35367 -0.34934 -0.34276 -0.34066 -0.33563 -0.33000 -0.32277 -0.31713 -0.31354 -0.30797 -0.29429 -0.29231 -0.28406 -0.27393 -0.26090 -0.25849 -0.24018 -0.23833 -0.21593 -0.20597 -0.06360 -0.03308 0.00423 0.07232 0.07991 0.08183 0.09649 0.10104 0.10674 0.11260 0.11360 0.11499 0.11881 0.12875 0.13153 0.13799 0.14286 0.14452 0.15169 0.15453 0.15662 0.15990 0.16357 0.17390 0.17960 0.18044 0.18171 0.18922 0.19145 0.19876 0.20460 0.20721 0.21418 0.22121 0.22472 0.22917 0.24071 0.25293 0.25847 0.26246 0.26319 0.27553 0.27719 0.28540 0.28998 0.30015 0.30740 0.31234 0.31897 0.33133 0.33283 0.34426 0.34930 0.36024 0.36505 0.37342 0.37572 0.37958 0.38449 0.39512 0.40476 0.41045 0.41486 0.42126 0.43190 0.43371 0.44265 0.45358 0.45825 0.46430 0.47993 0.48592 0.48708 0.51259 0.51784 0.52407 0.55372 0.56614 0.56698 0.58863 0.59972 0.62360 0.63151 0.65678 0.66096 0.66823 0.69270 0.70596 0.71674 0.72704 0.74329 0.75427 0.79155 0.81638 0.85658 0.86920 0.88152 0.90602 0.91421 0.94436 0.95486 0.96730 0.98701 1.00257 1.01658 1.03927 1.04573 1.07303 1.07615 1.08776 1.09131 1.10125 1.10977 1.12162 1.13437 1.14148 1.14921 1.15482 1.16773 1.17603 1.18481 1.19036 1.20695 1.22538 1.23490 1.27593 1.28534 1.30686 1.31526 1.33342 1.35801 1.38297 1.44709 1.46766 1.49063 5.92300 5.92917 5.94437 8.69273 22.34136 22.53288 22.58303 22.59795 22.61825 22.63114 22.63415 22.64480 22.65189 22.65911 22.69184 22.72334 22.73608 22.75311 22.76701 22.83959 217.56635 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 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 -0.111371 0.176281 0.176634 -0.491259 -0.491938 0.346287 0.333420 -0.746744 -0.739560 -0.744258 -0.741583 -0.611264 -0.629768 0.430836 0.333862 -0.810391 -0.833555 0.201507 0.209641 0.201793 0.207986 0.221707 0.225931 0.213901 0.209876 0.213206 0.226441 0.223708 0.228050 0.213184 0.210105 0.214266 0.223253 0.231619 0.231596 0.274119 0.266087 0.224744 0.250425 0.231226 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 -0.111371 0.176281 0.176634 -0.080111 -0.082159 0.346287 0.333420 -0.085205 -0.090038 -0.079316 -0.093959 -0.379645 -0.398172 0.430836 0.333862 -0.270184 -0.127160 0.00000 -1.05793807e+00 -2.09568676e-01 -6.44838402e-01 2.30320507e+02 6.41513144e-01 1.86335535e+02 2.18688669e-01 -3.00763230e-01 1.33875398e+02 -17.2114 -10.6532 -0.0022 -0.0014 -0.0004 10.3864 35.1104 42.6704 47.8894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3352 42.5234 47.8810 91.5090 127.3180 147.1701 176.8953 188.1595 206.9262 211.0464 220.6732 249.3717 250.9821 266.9390 268.7079 282.1116 309.8343 316.2240 342.0208 351.1646 380.5277 390.2960 418.7947 455.2109 480.9540 498.8155 506.3927 538.3561 567.3978 588.7709 630.4829 679.0836 699.1984 763.6069 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