Gaussian 09 GINC-KIMIK2064 CBGUSER 000200781 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61169999999987 0 1 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27456.inp" -scrdir="/scratch/" chk=000200781.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200781 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 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 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 18 19 14 9 16 36 16 6 8 9 10 7 20 21 11 22 23 12 24 25 11 13 26 27 28 29 16 30 31 14 15 17 18 32 19 33 19 34 35 1.7297 1.2032 1.3804 0.9938 1.2066 1.5495 1.5371 1.5548 1.546 1.5421 1.1059 1.1011 1.533 1.1032 1.1047 1.5307 1.1144 1.1123 1.5145 1.5014 1.113 1.1106 1.1064 1.1065 1.4994 1.1119 1.1177 1.403 1.405 1.3967 1.3964 1.0934 1.397 1.0903 1.3995 1.0895 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 6 8 8 9 5 5 5 7 7 20 6 6 6 11 11 22 5 5 5 12 12 24 2 2 5 5 5 5 13 13 26 7 7 7 9 9 28 8 8 8 16 16 30 10 10 14 1 1 13 13 13 18 3 3 4 14 14 19 15 15 19 17 17 18 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 8 9 10 9 10 10 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 5 11 11 13 26 27 26 27 27 9 28 29 28 29 29 16 30 31 30 31 31 14 15 15 13 17 17 18 32 32 4 12 12 19 33 33 19 34 34 18 35 35 112.916 112.5355 103.3099 109.864 108.5101 113.1063 108.9993 107.0487 110.3844 112.1998 110.0883 111.2684 105.889 106.8879 111.0241 110.6516 111.4641 110.6602 106.2115 113.4224 108.7146 109.6313 109.9732 109.772 104.9804 124.9856 125.1453 109.8224 114.3009 108.9857 108.8594 110.3658 109.7017 104.1248 106.7425 112.2664 112.4447 109.9993 110.1577 105.2687 110.7489 111.0381 110.377 108.481 110.1762 105.8948 122.013 120.4034 117.576 119.6725 117.9768 122.3499 120.8808 119.3771 119.7377 119.5915 109.4002 130.9983 118.9415 120.3543 120.7028 120.3067 119.8098 119.8831 119.9446 119.8829 120.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 5 5 5 5 5 26 26 27 27 8 8 30 30 31 31 10 10 15 15 10 10 14 14 1 1 13 13 13 13 32 32 14 14 33 33 15 15 34 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 12 7 20 21 7 20 21 7 20 21 12 24 25 12 24 25 12 24 25 2 11 2 11 2 11 13 26 27 13 26 27 13 26 27 11 22 23 11 22 23 11 22 23 9 28 29 9 28 29 9 28 29 16 30 31 16 30 31 16 30 31 7 28 29 7 28 29 14 15 14 15 14 15 3 4 3 4 3 4 1 17 1 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -0.4001 -179.3739 141.6611 21.8457 -95.9997 24.8297 -94.9857 147.1689 -91.3492 148.8354 30.99 67.5841 -169.7466 -55.5042 -178.7274 -56.0581 58.1844 -57.6561 65.0132 179.2556 159.4839 -18.1352 39.8456 -137.7734 -83.725 98.6559 177.1919 53.1941 -59.7752 -56.1391 179.863 66.8937 64.655 -59.3429 -172.3122 -23.0213 -144.7816 97.5408 96.9839 -24.7764 -142.454 -145.9404 92.2993 -25.3783 11.3669 -109.2367 132.2721 132.8494 12.2458 -106.2454 -109.1896 130.2068 11.7155 -167.5478 -46.9573 70.1647 70.4813 -168.9282 -51.8062 -44.537 76.0535 -166.8245 -173.1677 -51.1241 64.4792 4.4467 126.4903 -117.9064 -88.4499 92.5759 34.8059 -144.1683 148.9743 -29.9999 -136.2457 44.9366 101.6555 -77.1622 -13.841 167.3413 1.2663 -179.0662 -179.7318 -0.0643 178.9259 -1.8385 -0.0928 179.1427 179.9019 0.3232 0.229 -179.3497 0.0827 179.8599 -179.1502 0.6271 -0.2361 -179.9397 179.341 -0.3625 0.0854 179.7881 -179.6916 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 58419 LenC2= 10558 LenP2D= 34271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.69D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00186 0.00230 0.00462 0.00488 0.00833 0.01119 0.01508 0.01637 0.01947 0.02075 0.02098 0.02109 0.02117 0.02129 0.02133 0.02153 0.02420 0.02791 0.03599 0.03720 0.03812 0.04028 0.04327 0.04598 0.04767 0.05047 0.05158 0.05247 0.05417 0.05641 0.05821 0.06186 0.06750 0.06981 0.07124 0.08560 0.08628 0.08863 0.09383 0.09738 0.10018 0.10719 0.12487 0.12991 0.13095 0.13783 0.15862 0.15997 0.16000 0.16011 0.16040 0.18365 0.20728 0.21412 0.21952 0.22021 0.22701 0.22892 0.24464 0.24621 0.24878 0.25236 0.25491 0.25875 0.26506 0.27326 0.27842 0.28567 0.29137 0.29857 0.30297 0.30706 0.30975 0.32008 0.32156 0.32302 0.32341 0.32406 0.32494 0.32670 0.32809 0.33086 0.33123 0.33300 0.33371 0.33776 0.34555 0.34770 0.34888 0.34949 0.35591 0.41691 0.42817 0.45441 0.45896 0.46481 0.47103 0.48766 0.48989 0.92751 1.02145 RFO step: Lambda=-3.52819139D-09. 1 2 0.00018717 0.00000005 0.00000004 0.00000003 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 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 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 3.47629 2.36801 2.65583 1.88300 2.36169 2.94493 2.93126 2.94106 2.99478 2.94384 2.09468 2.08888 2.92234 2.08468 2.08892 2.91890 2.08822 2.09106 2.90125 2.86997 2.08669 2.09111 2.09537 2.08451 2.86752 2.09639 2.08389 2.67606 2.68773 2.65858 2.66506 2.07166 2.66870 2.06655 2.67029 2.06927 2.06918 1.90364 1.98954 1.78887 1.89465 1.90082 1.96819 1.91266 1.83936 1.91041 1.96697 1.91188 1.95816 1.87674 1.81781 1.95484 1.92803 1.96990 1.91983 1.87401 1.99209 1.90466 1.89920 1.92794 1.88697 1.84713 2.17205 2.19010 1.92017 2.03559 1.88089 1.86336 1.90898 1.90633 1.86077 1.83398 1.94719 2.00590 1.87840 1.92853 1.86688 1.95484 1.92029 1.97335 1.86078 1.89029 1.85842 2.14970 2.10987 2.02334 2.09267 2.03592 2.15450 2.13095 2.06922 2.08297 2.12526 1.94126 2.21649 2.07577 2.09648 2.11093 2.09313 2.09252 2.09753 2.08841 2.08809 2.10668 0.01880 -3.10407 2.59315 0.53850 -1.54904 0.54217 -1.51249 2.68316 -1.48043 2.74810 0.66057 1.07001 -3.04688 -1.03905 3.05536 -1.06153 0.94630 -1.10068 1.06561 3.07344 2.84741 -0.25168 0.73427 -2.36482 -1.42622 1.75788 2.90601 0.75235 -1.24100 -1.15530 2.97423 0.98088 0.96515 -1.18851 3.10133 -0.64129 -2.77559 1.41945 1.41237 -0.72193 -2.81008 -2.78794 1.36096 -0.72719 0.47004 -1.56045 2.59371 2.59438 0.56389 -1.56513 -1.59633 2.65636 0.52734 -2.95609 -0.88974 1.18554 1.17334 -3.04349 -0.96822 -0.84025 1.22611 -2.98180 3.04902 -1.15698 0.87565 -0.13562 1.94157 -2.30898 -1.69377 1.47406 0.44534 -2.67002 2.47580 -0.63956 -2.59462 0.56691 1.58723 -1.53443 -0.40661 2.75492 -0.01438 -3.14043 3.10218 -0.02387 3.13949 0.00852 0.02232 -3.10865 -3.11766 0.02282 0.00885 -3.13384 -0.00618 3.13818 3.12471 -0.01411 0.00880 -3.13887 -3.13168 0.00384 -0.01004 3.13769 3.12877 -0.00668 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00013 0.00014 0.00018 0.00018 0.00012 0.00016 0.00016 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00001 0.00003 0.00002 0.00006 0.00008 0.00009 0.00002 0.00004 0.00005 0.00004 0.00006 0.00007 -0.00025 -0.00021 -0.00022 -0.00026 -0.00022 -0.00023 -0.00028 -0.00024 -0.00024 -0.00008 -0.00011 -0.00012 -0.00009 -0.00013 -0.00013 -0.00010 -0.00006 -0.00015 -0.00010 -0.00018 -0.00014 -0.00048 -0.00047 -0.00051 -0.00049 -0.00052 -0.00051 0.00002 0.00008 -0.00002 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 3.47620 2.36801 2.65591 1.88300 2.36168 2.94490 2.93129 2.94109 2.99476 2.94387 2.09468 2.08888 2.92234 2.08468 2.08892 2.91892 2.08821 2.09105 2.90123 2.86998 2.08669 2.09112 2.09538 2.08451 2.86751 2.09638 2.08388 2.67606 2.68772 2.65859 2.66506 2.07166 2.66870 2.06655 2.67029 2.06927 2.06918 1.90361 1.98954 1.78888 1.89465 1.90083 1.96824 1.91257 1.83936 1.91042 1.96698 1.91187 1.95815 1.87675 1.81780 1.95483 1.92803 1.96988 1.91987 1.87401 1.99207 1.90468 1.89918 1.92794 1.88698 1.84713 2.17204 2.19012 1.92017 2.03559 1.88087 1.86342 1.90896 1.90633 1.86076 1.83399 1.94717 2.00592 1.87840 1.92854 1.86687 1.95485 1.92030 1.97333 1.86080 1.89027 1.85843 2.14968 2.10987 2.02336 2.09268 2.03594 2.15447 2.13095 2.06922 2.08297 2.12523 1.94124 2.21653 2.07579 2.09647 2.11093 2.09313 2.09252 2.09753 2.08841 2.08809 2.10668 0.01881 -3.10404 2.59313 0.53848 -1.54907 0.54213 -1.51252 2.68312 -1.48038 2.74816 0.66061 1.07005 -3.04685 -1.03901 3.05541 -1.06149 0.94636 -1.10070 1.06559 3.07343 2.84748 -0.25160 0.73433 -2.36475 -1.42618 1.75793 2.90610 0.75248 -1.24086 -1.15516 2.97441 0.98106 0.96527 -1.18835 3.10149 -0.64130 -2.77556 1.41948 1.41236 -0.72189 -2.81004 -2.78795 1.36098 -0.72717 0.47010 -1.56037 2.59380 2.59440 0.56393 -1.56508 -1.59629 2.65642 0.52741 -2.95635 -0.88995 1.18532 1.17308 -3.04371 -0.96844 -0.84052 1.22587 -2.98204 3.04894 -1.15709 0.87554 -0.13571 1.94145 -2.30911 -1.69387 1.47399 0.44520 -2.67012 2.47562 -0.63970 -2.59510 0.56644 1.58672 -1.53492 -0.40713 2.75442 -0.01436 -3.14035 3.10216 -0.02383 3.13946 0.00848 0.02232 -3.10866 -3.11767 0.02284 0.00879 -3.13389 -0.00620 3.13817 3.12469 -0.01413 0.00884 -3.13885 -3.13166 0.00384 -0.01004 3.13771 3.12877 -0.00667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001664 0.000187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.182735e-09 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 18 18 19 14 9 16 36 16 6 8 9 10 7 20 21 11 22 23 12 24 25 11 13 26 27 28 29 16 30 31 14 15 17 18 32 19 33 19 34 35 1.8396 1.2531 1.4054 0.9964 1.2498 1.5584 1.5512 1.5563 1.5848 1.5578 1.1085 1.1054 1.5464 1.1032 1.1054 1.5446 1.105 1.1065 1.5353 1.5187 1.1042 1.1066 1.1088 1.1031 1.5174 1.1094 1.1027 1.4161 1.4223 1.4069 1.4103 1.0963 1.4122 1.0936 1.4131 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 6 8 8 9 5 5 5 7 7 20 6 6 6 11 11 22 5 5 5 12 12 24 2 2 5 5 5 5 13 13 26 7 7 7 9 9 28 8 8 8 16 16 30 10 10 14 1 1 13 13 13 18 3 3 4 14 14 19 15 15 19 17 17 18 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 8 9 10 9 10 10 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 5 11 11 13 26 27 26 27 27 9 28 29 28 29 29 16 30 31 30 31 31 14 15 15 13 17 17 18 32 32 4 12 12 19 33 33 19 34 34 18 35 35 109.0708 113.9922 102.4949 108.5555 108.9091 112.7687 109.5871 105.3873 109.4585 112.6993 109.5429 112.194 107.5294 104.1529 112.0043 110.4679 112.8669 109.998 107.3728 114.1381 109.1289 108.8159 110.4631 108.1152 105.8325 124.4492 125.4838 110.0178 116.6308 107.7672 106.7628 109.3766 109.2248 106.6144 105.0796 111.5658 114.9297 107.6246 110.4964 106.9642 112.0043 110.0245 113.0648 106.6146 108.3056 106.4798 123.1689 120.8868 115.9286 119.901 116.6498 123.4436 122.0945 118.5575 119.3452 121.7683 111.2262 126.9955 118.9328 120.1196 120.9476 119.9278 119.8927 120.1793 119.6568 119.6387 120.7036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 5 5 5 5 5 26 26 27 27 8 8 30 30 31 31 10 10 15 15 10 10 14 14 1 1 13 13 13 13 32 32 14 14 33 33 15 15 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 12 7 20 21 7 20 21 7 20 21 12 24 25 12 24 25 12 24 25 2 11 2 11 2 11 13 26 27 13 26 27 13 26 27 11 22 23 11 22 23 11 22 23 9 28 29 9 28 29 9 28 29 16 30 31 16 30 31 16 30 31 7 28 29 7 28 29 14 15 14 15 14 15 3 4 3 4 3 4 1 17 1 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 1.077 -177.85 148.5767 30.8537 -88.7532 31.0639 -86.6592 153.734 -84.8223 157.4546 37.8477 61.3072 -174.5735 -59.5331 175.0593 -60.8213 54.219 -63.0644 61.0549 176.0953 163.1447 -14.4202 42.0707 -135.4942 -81.7163 100.7188 166.5022 43.1067 -71.1039 -66.1937 170.4108 56.2002 55.2991 -68.0964 177.693 -36.7435 -159.0294 81.3284 80.9227 -41.3633 -161.0055 -159.737 77.977 -41.6652 26.9312 -89.4073 148.6085 148.6472 32.3087 -89.6755 -91.4632 152.1983 30.2141 -169.3718 -50.9784 67.9262 67.2274 -174.3792 -55.4746 -48.1426 70.2508 -170.8446 174.6959 -66.29 50.1713 -7.7702 111.2439 -132.2948 -97.0458 84.4572 25.5163 -152.9807 141.8528 -36.6442 -148.6607 32.4815 90.9415 -87.9163 -23.2968 157.8454 -0.8239 -179.9335 177.7419 -1.3677 179.8798 0.4884 1.2787 -178.1127 -178.629 1.3077 0.5073 -179.556 -0.3541 179.8046 179.0326 -0.8086 0.5042 -179.8438 -179.4319 0.22 -0.5755 179.7763 179.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61169999999987 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.950920 0.000000 7.711118 6.247552 0.000000 7.701663 5.536788 2.237522 0.000000 3.645669 2.451633 4.849375 4.437039 0.000000 4.621322 3.577307 5.485981 4.826412 1.549484 0.000000 4.326588 3.606497 6.973900 6.170408 2.485967 1.542089 0.000000 4.728351 2.890944 3.561992 3.009996 1.537076 2.566922 3.766216 0.000000 2.979458 1.203188 6.048866 5.339132 1.554847 2.434694 2.445693 2.509505 0.000000 3.063934 3.216407 5.142502 5.369350 1.546017 2.533577 3.282393 2.572531 2.524455 0.000000 3.450946 2.416458 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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 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 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5.267437 1.556344 2.429044 2.446196 2.528435 0.000000 3.180602 3.266908 5.331089 5.408241 1.584772 2.551843 3.199477 2.611575 2.566594 0.000000 3.759932 2.482096 7.341858 6.296645 2.532810 2.448739 1.546435 3.732777 1.535275 3.455417 0.000000 6.227597 4.457813 2.412878 2.479277 2.598365 3.165337 4.659493 1.544613 3.938383 3.174029 4.970984 0.000000 2.826063 3.212666 5.765421 5.914091 2.641153 3.943586 4.413758 3.245654 3.081468 1.518722 4.239052 3.941093 0.000000 1.839574 3.363556 7.147082 7.143840 3.584276 4.784125 4.821996 4.396941 3.461368 2.581702 4.399441 5.291887 1.416108 0.000000 4.121642 3.943036 5.118829 5.551695 3.452469 4.855994 5.603253 3.427881 4.052408 2.558733 5.401401 3.829985 1.422286 2.406159 0.000000 7.573663 5.349341 1.405407 1.249754 3.930190 4.474783 5.959605 2.538658 5.050796 4.619547 6.131143 1.517428 5.166038 6.496214 4.757414 0.000000 2.772170 4.158913 7.869534 7.919416 4.827041 6.129801 6.173117 5.395550 4.580477 3.887618 5.588506 6.277888 2.486071 1.406859 2.815463 7.316175 0.000000 4.630333 4.642542 6.053165 6.494037 4.724909 6.185043 6.808331 4.623894 5.045175 3.866553 6.416623 5.083574 2.478566 2.792041 1.410291 5.799343 2.442517 0.000000 4.097817 4.734096 7.386939 7.625858 5.295403 6.729941 7.052525 5.485070 5.266417 4.389651 6.496512 6.185659 2.871039 2.428160 2.444201 7.008963 1.412217 1.413057 0.000000 5.673723 3.968653 5.325516 4.407775 2.192745 1.108456 2.193333 2.665110 2.888493 3.487738 2.857694 3.138619 4.793471 5.688752 5.543714 4.169950 6.978516 6.857817 7.486808 0.000000 5.073243 4.569610 5.383991 5.226299 2.231581 1.105387 2.224771 3.134813 3.393812 2.659684 3.422629 3.190381 4.171343 5.118105 5.015900 4.562281 6.486525 6.403205 7.036878 1.785678 0.000000 5.107859 4.552961 7.661016 6.820963 3.443875 2.220707 1.103165 4.636401 3.382711 4.248376 2.221326 5.351426 5.510437 5.906659 6.679223 6.556450 7.251608 7.902075 8.152497 2.453204 2.713561 0.000000 3.556746 4.109862 7.510074 7.060178 2.901793 2.202961 1.105411 4.404575 2.958996 3.047784 2.186918 5.134369 4.208762 4.458954 5.512912 6.550994 5.828307 6.679168 6.814325 3.093450 2.472854 1.779644 0.000000 5.116674 2.699033 3.884596 3.209403 2.179587 3.544493 4.577058 1.105041 2.757519 2.851722 4.201130 2.190980 2.924534 3.999476 2.804018 2.858501 4.767202 3.798416 4.676843 3.706024 4.090366 5.474683 5.053893 0.000000 5.884006 3.035809 4.037399 2.616710 2.176627 2.841154 3.954200 1.106540 2.698378 3.555800 3.703930 2.161741 4.214614 5.228738 4.433531 2.673697 6.198664 5.531364 6.324286 2.486556 3.553220 4.581277 4.748490 1.764299 0.000000 2.659498 3.695818 6.301905 6.358059 2.190622 2.620111 2.788198 3.532456 2.841822 1.104231 3.260972 4.096382 2.153749 2.708559 3.417539 5.587567 4.098974 4.600934 4.875280 3.704503 2.624667 3.801075 2.287844 3.871526 4.348887 0.000000 4.125367 4.223868 4.693645 5.187041 2.178884 2.837356 3.804964 2.784505 3.501590 1.106567 4.343533 2.756280 2.153544 3.392500 2.713643 4.211607 4.581701 4.091637 4.858801 3.678214 2.550325 4.740679 3.650037 3.137230 3.807158 1.772730 0.000000 4.784370 2.835910 7.600985 6.249103 3.186391 2.960512 2.209413 4.063048 2.148820 4.378878 1.108822 5.327277 5.150696 5.354815 6.192943 6.295192 6.463855 7.182313 7.300367 2.956780 4.006519 2.449890 3.078287 4.563701 3.720334 4.304501 5.200058 0.000000 3.264490 2.788351 8.279653 7.292152 3.356035 3.403669 2.246391 4.626551 2.181700 3.930566 1.103076 5.905924 4.469256 4.274199 5.730731 7.102541 5.360755 6.595424 6.437510 3.930459 4.264370 2.824220 2.448088 4.934452 4.680748 3.545412 4.920603 1.777642 0.000000 6.524327 4.967956 2.895497 2.956368 2.789220 2.760806 4.318618 2.188613 4.206029 3.443009 4.931054 1.109364 4.532604 5.848652 4.657397 2.120364 6.971769 5.989668 7.028055 2.607083 2.556578 4.840313 4.818204 3.105789 2.568639 4.146748 2.932776 5.250851 5.925221 0.000000 6.057645 4.864774 2.433551 3.297068 2.961557 3.663058 5.094381 2.221823 4.382914 2.950518 5.479297 1.102745 3.546848 4.959828 3.244706 2.137702 5.877122 4.496335 5.681475 3.907367 3.473794 5.879460 5.352601 2.548367 3.102896 3.900469 2.263226 6.007713 6.306244 1.772232 0.000000 4.994541 4.395763 4.079633 4.780696 3.448538 4.749352 5.764435 3.066802 4.369626 2.747169 5.731607 3.068237 2.171510 3.403301 1.096276 3.873548 3.911568 2.169356 3.433513 5.310422 4.791710 6.781078 5.779688 2.545328 4.100382 3.743712 2.522793 6.445441 6.237947 3.949594 2.346921 0.000000 2.867197 4.709082 8.947660 8.907603 5.645112 6.862038 6.689903 6.328468 5.186677 4.753791 6.009557 7.294774 3.465897 2.172372 3.908856 8.351986 1.093569 3.440904 2.186008 7.729916 7.259865 7.725204 6.276129 5.721938 7.063887 4.786294 5.517415 6.869559 5.587871 7.949995 6.933529 5.004953 0.000000 5.725197 5.462791 5.926429 6.548265 5.499689 6.961172 7.720607 5.136944 5.914382 4.732608 7.346127 5.400269 3.463257 3.886992 2.174224 5.868473 3.437021 1.095013 2.179789 7.546851 7.138404 8.799519 7.648483 4.247412 6.007052 5.548612 4.792218 8.050741 7.592704 6.377757 4.760171 2.493317 4.351678 0.000000 4.944943 5.595776 8.191598 8.447094 6.356247 7.807568 8.097950 6.471541 6.244128 5.484602 7.465096 7.162215 3.965968 3.421253 3.441107 7.877655 2.173176 2.185338 1.094961 8.543205 8.130687 9.193546 7.854521 5.593802 7.266454 5.949727 5.933457 8.232284 7.341401 8.047536 6.646272 4.342925 2.516119 2.522626 0.000000 9.261640 7.181044 0.996439 2.392081 5.820089 6.343849 7.865128 4.449646 6.975360 6.268295 8.094962 3.278724 6.645252 8.001151 5.926793 1.970580 8.655907 6.750091 8.094690 6.037942 6.262924 8.435702 8.395442 4.556427 4.605470 7.254928 5.674263 8.260718 9.052843 3.723823 3.411806 4.898826 9.729363 6.516922 8.836222 0.000000 0.4431271 0.2508498 0.1824975 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= 224 224 224 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 58419 LenC2= 10461 LenP2D= 33804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.48D-04 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1265.94547817680 -1265.95814062235 -0.012662445550 -1266.27060306361 -0.312462441261 -1266.18556791522 0.085035148398 -1266.37642681062 -0.190858895404 -1266.38724919621 -0.010822385591 -1266.38799963024 -0.000750434028 -1266.38816316248 -0.000163532245 -1266.38817382774 -0.000010665253 -1266.38828183784 -0.000108010101 -1266.38828187924 -0.000000041403 -1266.38828216289 -0.000000283650 -1266.38828240226 -0.000000239364 -1266.38828243866 -0.000000036400 -1266.38828244248 -0.000000003821 -1266.38828244260 -0.000000000123 -1266.38828244263 -0.000000000035 -1266.38828244260 0.000000000030 -1266.38828244 18 1.262183644477e+03 -6.202696004922e+03 2.060028409876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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. 2.28122982e-01 -9.68779843e-02 1.22025014e+00 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 17 8 8 8 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 -0.033392403 0.033392496 0.002871528 -0.017138474 -0.040558915 -0.063482323 0.000529279 -0.026939561 0.016998716 0.027227369 0.039386486 -0.051959048 0.007516886 0.010394144 -0.004460335 0.007388735 -0.001445459 0.001508570 -0.004009179 0.011429558 0.007482701 -0.003887079 -0.003317926 -0.011532218 0.023864911 0.035001237 0.049849684 -0.003282004 0.002927494 0.016064214 -0.006763899 0.013180611 -0.001364948 -0.008622928 0.000874646 0.010281423 0.001957140 0.002807641 0.005567379 0.012331822 -0.024558099 0.000468854 0.004047519 -0.002258160 0.001661050 -0.017830186 -0.027857085 0.040109493 -0.006512479 -0.001258901 -0.003461197 0.006484701 -0.010367997 0.000519510 -0.003242571 -0.008503277 -0.003147981 -0.000051721 -0.001034928 -0.002547661 0.000320734 -0.000915661 0.003028386 0.000188888 0.000591926 0.000938186 -0.000419383 -0.000796776 0.000270938 0.002412187 0.002597083 0.002973791 -0.000854345 -0.000426553 0.003986555 0.001749530 -0.001131201 -0.003423065 0.000991779 -0.000528596 -0.003498123 0.000902646 -0.002452939 -0.001499919 0.000519704 -0.001840515 -0.001463416 0.000895325 0.000103173 -0.003392558 0.010776735 0.008236144 -0.006971488 -0.002076334 -0.002343001 0.002162654 -0.002458793 0.000647422 -0.000712754 0.002024345 -0.003498312 0.000270081 -0.002003400 -0.003374657 -0.001461026 0.000414940 0.003838461 -0.002635654 0.063482323 0.014915514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.41414061656 -1266.41416229832 -0.000021681753 -1266.41416226685 0.000000031465 -1266.41416240590 -0.000000139045 -1266.41416248899 -0.000000083092 -1266.41416249602 -0.000000007029 -1266.41416249607 -0.000000000050 -1266.41416249609 -0.000000000015 -1266.41416249608 0.000000000010 -1266.41416250 9 1.261127739650e+03 -6.116505035837e+03 2.017542929874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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. (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 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 -100.705744 -18.817556 -18.773710 -18.755625 -10.045302 -9.983917 -9.968649 -9.933561 -9.929377 -9.926132 -9.920839 -9.918635 -9.918206 -9.918076 -9.915822 -9.907304 -9.906087 -9.905787 -9.904128 -9.184775 -7.010201 -6.996937 -6.996726 -1.022740 -0.952235 -0.942764 -0.813499 -0.781063 -0.761174 -0.731871 -0.714845 -0.678076 -0.668791 -0.630909 -0.625500 -0.588331 -0.557884 -0.546881 -0.537597 -0.517824 -0.476713 -0.464449 -0.444396 -0.440103 -0.433897 -0.425734 -0.418880 -0.415744 -0.410088 -0.393330 -0.386609 -0.386138 -0.375909 -0.372477 -0.363699 -0.348868 -0.344817 -0.341707 -0.338912 -0.327308 -0.320099 -0.317964 -0.315359 -0.307738 -0.297036 -0.292273 -0.289641 -0.287629 -0.282639 -0.270312 -0.240109 -0.233938 -0.222508 -0.194329 -0.067814 -0.057953 -0.050618 -0.045846 -0.020640 0.032365 0.064217 0.071040 0.080653 0.090997 0.092981 0.106749 0.111320 0.117164 0.117421 0.122233 0.125089 0.130599 0.140033 0.142126 0.152479 0.157499 0.162759 0.167514 0.174747 0.180924 0.185934 0.190415 0.196000 0.204891 0.217442 0.221269 0.223373 0.236135 0.244683 0.249996 0.251481 0.256081 0.274295 0.277010 0.282807 0.289026 0.295957 0.299874 0.311925 0.324024 0.329264 0.331948 0.338052 0.353536 0.360076 0.361524 0.363721 0.370079 0.377678 0.385030 0.387868 0.394010 0.403308 0.405261 0.417857 0.419880 0.424802 0.432342 0.437486 0.440485 0.449417 0.464634 0.475149 0.486770 0.498687 0.515383 0.520336 0.531282 0.537769 0.551661 0.557360 0.573702 0.586498 0.592843 0.607075 0.613315 0.624140 0.646209 0.653423 0.660898 0.665551 0.687050 0.702010 0.725967 0.741830 0.749656 0.777584 0.778839 0.802176 0.828480 0.837764 0.846787 0.852176 0.864145 0.889742 0.901336 0.905958 0.928630 0.941890 0.947539 0.959254 0.987927 1.004366 1.012107 1.018543 1.047433 1.051982 1.081725 1.094602 1.095489 1.110771 1.126566 1.145809 1.166604 1.192287 1.198189 1.214865 1.232088 1.258035 1.298677 1.330293 1.366850 1.411714 1.460337 1.477456 1.502856 1.554494 1.687404 1.758212 5.899156 5.916093 5.955833 8.863886 22.307524 22.381590 22.466446 22.530040 22.558617 22.564928 22.586695 22.622402 22.648991 22.657435 22.664239 22.674211 22.691914 22.717187 22.779038 41.441182 41.524728 41.579468 217.771564 137.016846 29.116212 29.117115 29.116261 15.957639 15.955296 15.955270 15.954895 15.957987 15.955423 15.954512 15.955999 15.955889 15.954487 15.955626 15.957172 15.958005 15.956750 15.955686 21.398168 20.479547 20.497304 20.497107 2.511826 2.648461 2.858169 1.837506 1.446138 2.271910 1.415736 1.541228 1.641816 1.879298 1.526716 1.527897 1.635425 1.457717 1.578245 1.589252 1.456048 1.237047 1.236481 1.276622 1.266994 1.433510 1.321222 1.385506 2.108929 1.552467 1.469474 1.290755 1.529563 1.297914 1.397712 1.280147 1.316267 1.659545 1.810196 1.676828 1.456077 1.535825 1.436711 1.456180 1.363663 1.679005 1.223579 1.747246 1.530600 2.381222 2.306002 2.427727 1.227661 1.608647 2.233960 1.984040 2.258093 1.435390 1.546060 2.631369 1.561653 1.286927 1.172307 1.454534 1.211747 1.246532 1.320802 1.314414 1.321030 1.217712 1.263050 1.567357 1.362186 1.274239 1.439520 1.502470 1.601161 1.401887 1.287628 1.310105 1.407068 1.373390 1.466453 1.287086 1.398484 1.532443 1.340466 1.412428 1.368044 1.350594 1.444737 1.360983 1.406266 1.457045 1.858097 1.482786 1.600625 1.526661 1.425760 1.372526 1.513815 1.967834 1.603898 1.685051 1.761828 2.005296 1.687304 1.907921 1.979362 2.148582 1.929594 1.824012 1.996575 1.693954 2.152290 1.964242 2.079326 2.149590 2.210857 2.113163 2.128270 2.204984 1.905993 2.243812 3.232306 2.152714 2.479896 2.078384 2.322682 1.925879 2.185749 2.128576 2.332443 2.379466 2.256291 2.645123 2.859747 1.948011 2.447346 2.060238 2.226239 2.044293 2.918084 2.498404 2.484829 2.877699 2.873180 2.637673 2.648343 2.649043 2.664122 2.683509 2.705958 2.606146 2.731018 2.948555 2.822110 3.055318 2.903038 2.908456 2.973252 2.945844 2.754964 2.928828 3.029940 2.991618 3.010108 2.913067 2.883588 2.791006 2.887533 2.877353 2.699754 2.743242 2.647110 2.977853 2.776377 2.798951 2.998853 3.039371 2.800490 2.831168 2.929702 2.889768 2.886220 3.082019 3.028193 4.826226 5.194394 5.252687 16.515910 16.575880 16.512429 34.888146 57.407633 57.406740 57.414632 57.406891 57.407299 57.406078 57.412953 57.398726 57.396752 57.392789 57.383447 57.391260 57.381662 57.394982 57.384277 105.855284 105.842533 105.841065 561.991391 1.261127739650D+03 PT6832.800S Sat Nov 4 19:11:49 2017 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 Cl O O O 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 -0.019865 -0.139970 -0.424903 -0.200291 0.391319 -0.557722 -0.461855 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97474 1.00987 1.08652 0.93410 1.79698 1.78856 1.80202 0.22777 0.22842 0.22778 0.84935 0.74192 0.90918 0.85775 0.70478 0.97327 1.13254 0.85911 0.97731 0.86825 1.08369 1.21385 1.07064 0.35588 0.35258 0.27086 1.13239 0.85935 0.95620 0.88856 1.08820 1.14886 1.20220 0.31573 0.38977 0.43871 1.13255 0.85915 0.97869 0.85063 1.19260 1.13383 1.04721 0.39063 0.39983 0.24134 1.17438 0.81388 0.72401 0.53390 0.85715 0.86077 0.85377 -0.07060 -0.03422 -0.06315 1.17430 0.81418 0.72007 0.67305 0.88768 0.85172 0.91720 0.15770 0.10585 0.23938 1.17429 0.81425 0.72242 0.63272 0.87530 0.90821 0.87434 0.12528 0.21069 0.12269 1.17426 0.81416 0.72011 0.67577 0.85739 0.92521 0.88659 0.09296 0.25235 0.12068 1.17473 0.81369 0.79439 0.39056 0.74068 0.87415 0.80770 0.14219 0.06905 0.10119 1.17426 0.81405 0.71670 0.73763 0.91378 0.88337 0.87684 0.23050 0.15073 0.17668 1.17426 0.81417 0.72525 0.63964 0.93053 0.86868 0.88352 0.23555 0.12150 0.11222 1.17421 0.81415 0.72372 0.66186 0.85830 0.93196 0.90397 0.09705 0.18790 0.14990 1.17438 0.81390 0.75566 0.36110 0.88764 0.90512 0.79280 -0.35055 -0.12523 0.12936 1.17451 0.81376 0.74330 0.76091 0.89284 0.78415 0.84715 0.04209 0.04533 0.23168 1.17439 0.81400 0.75360 0.55308 0.92585 0.90099 0.78539 0.21828 0.02237 0.23159 1.17472 0.81389 0.81095 0.24863 0.84647 0.74469 0.81853 0.13589 0.13596 0.09500 1.17438 0.81406 0.75479 0.51964 0.94114 0.89098 0.78491 0.16375 -0.01350 0.20235 1.17440 0.81413 0.75452 0.52484 0.90946 0.92442 0.77561 0.01600 0.13811 0.21569 1.17442 0.81416 0.75605 0.53812 0.91157 0.91379 0.77811 0.01345 0.10015 0.22848 0.51334 0.26141 0.51546 0.25622 0.51447 0.25561 0.51501 0.26047 0.51155 0.21755 0.50989 0.23526 0.51153 0.23827 0.51363 0.25186 0.50516 0.25276 0.50698 0.22975 0.50673 0.23138 0.51158 0.24017 0.51711 0.25104 0.51166 0.23327 0.51538 0.25346 0.51482 0.24994 0.47272 0.14847 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 Cl O O O 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 -0.080874 -0.184696 -0.419969 -0.226473 0.350104 -0.541123 -0.460182 -0.519476 0.091649 -0.674543 -0.505324 -0.503021 0.655813 -0.335722 -0.379533 0.175264 -0.232503 -0.247188 -0.228297 0.225248 0.228322 0.229918 0.224526 0.270902 0.254843 0.250200 0.234508 0.242076 0.263267 0.261889 0.248247 0.231859 0.255069 0.231161 0.235247 0.378813 0.00000 4.69793060e-01 -6.90240393e-02 1.25868597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1941 -0.1754 3.1993 3.4193 -117.0296 -101.7009 -130.2344 -0.1265 6.1396 4.4040 -0.7080 14.6207 -13.9128 -0.1265 6.1396 4.4040 78.6393 -44.2281 -4.9279 15.2821 -64.8122 5.8238 11.6149 -4.5434 -25.5101 -0.9968 -3993.3034 -2458.1682 -659.3379 -226.3429 246.8164 -49.1545 34.0146 93.4380 23.8005 -1038.4184 -963.9803 -565.7710 67.9715 43.4689 -17.2101 0 -1266.4141625 4.027E-9 7.848E-6 -0.5263524,10.870142,-10.3437896,-0.094044,4.564632,3.2742542 C01 [X(C15H17Cl1O3)] 0.4697931 -0.069024 1.258686 @ 0.000013921 -0.000021390 0.000004820 -0.000006303 -0.000002401 -0.000001896 0.000012160 -0.000013957 0.000006484 -0.000000610 0.000001936 -0.000003900 0.000006416 0.000004060 0.000008914 0.000004666 -0.000013926 0.000000086 -0.000012829 0.000004200 0.000007795 -0.000002421 0.000000188 -0.000017085 -0.000012732 0.000007050 0.000012026 0.000001815 0.000006956 -0.000002512 0.000000682 -0.000003199 0.000000923 0.000011053 0.000000733 0.000008776 0.000002511 -0.000011878 -0.000004364 -0.000013788 0.000026539 0.000007236 0.000003404 0.000002370 -0.000000570 -0.000016930 0.000024376 -0.000028173 0.000006360 -0.000010211 0.000005950 0.000002919 -0.000003542 -0.000000796 0.000001560 -0.000000744 -0.000000703 -0.000004052 0.000001814 -0.000001281 0.000001153 0.000000322 0.000002023 -0.000001912 -0.000001723 0.000004821 0.000001249 -0.000002618 0.000005866 0.000000687 0.000004443 -0.000000472 -0.000005879 0.000004264 0.000001048 0.000002157 -0.000003078 0.000001557 0.000001941 -0.000003447 0.000003110 -0.000007411 0.000001820 0.000006088 -0.000006153 -0.000000567 0.000006625 -0.000000626 0.000000990 -0.000008885 0.000001656 0.000001063 -0.000008338 0.000004207 -0.000000158 -0.000003372 0.000000159 -0.000003849 0.000006623 0.000004250 -0.000000113 -0.000003982 0.000001905 -0.000002285 0.000001555 0.000004813 0.000005962 -0.000015997 263.61169999999987 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200781 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61169999999987 0 1 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28449.inp" -scrdir="/scratch/" chk=000200781-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200781 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 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 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| 0.000327 0.000053 0.051626 0.014243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.4202311718 232 536 232 74 74 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 36 36 36 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 0 263.61169999999987 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685100 0.000000 8.371614 6.517740 0.000000 8.156509 5.432300 2.320885 0.000000 3.968508 2.489754 4.981917 4.433342 0.000000 4.697836 3.628255 5.518499 4.934690 1.558387 0.000000 4.153437 3.661564 7.045552 6.315826 2.478646 1.557813 0.000000 5.220654 2.937861 3.709171 2.957666 1.551158 2.607773 3.830103 0.000000 3.492239 1.253097 6.228637 5.267437 1.556344 2.429044 2.446196 2.528434 0.000000 3.180602 3.266908 5.331089 5.408240 1.584771 2.551842 3.199477 2.611574 2.566594 0.000000 3.759932 2.482097 7.341859 6.296645 2.532810 2.448738 1.546434 3.732777 1.535275 3.455417 0.000000 6.227597 4.457812 2.412878 2.479276 2.598365 3.165337 4.659493 1.544614 3.938383 3.174029 4.970985 0.000000 2.826063 3.212667 5.765421 5.914091 2.641153 3.943586 4.413759 3.245654 3.081468 1.518722 4.239052 3.941093 0.000000 1.839574 3.363557 7.147082 7.143840 3.584276 4.784124 4.821996 4.396941 3.461368 2.581701 4.399441 5.291887 1.416108 0.000000 4.121641 3.943036 5.118829 5.551695 3.452470 4.855994 5.603253 3.427880 4.052408 2.558733 5.401401 3.829986 1.422285 2.406159 0.000000 7.573663 5.349340 1.405408 1.249753 3.930191 4.474783 5.959606 2.538658 5.050796 4.619547 6.131144 1.517428 5.166038 6.496213 4.757414 0.000000 2.772170 4.158913 7.869534 7.919415 4.827041 6.129800 6.173117 5.395550 4.580477 3.887618 5.588506 6.277888 2.486070 1.406859 2.815462 7.316174 0.000000 4.630333 4.642542 6.053165 6.494037 4.724909 6.185043 6.808331 4.623893 5.045175 3.866553 6.416623 5.083574 2.478566 2.792041 1.410291 5.799342 2.442517 0.000000 4.097817 4.734096 7.386939 7.625858 5.295403 6.729941 7.052525 5.485069 5.266417 4.389651 6.496512 6.185659 2.871039 2.428160 2.444200 7.008963 1.412217 1.413057 0.000000 5.673723 3.968653 5.325516 4.407774 2.192744 1.108456 2.193333 2.665111 2.888493 3.487738 2.857693 3.138618 4.793470 5.688751 5.543714 4.169951 6.978515 6.857817 7.486807 0.000000 5.073243 4.569610 5.383992 5.226299 2.231581 1.105387 2.224771 3.134814 3.393812 2.659684 3.422629 3.190381 4.171343 5.118104 5.015900 4.562282 6.486525 6.403206 7.036878 1.785678 0.000000 5.107859 4.552961 7.661016 6.820962 3.443874 2.220706 1.103165 4.636401 3.382711 4.248375 2.221326 5.351426 5.510437 5.906658 6.679222 6.556450 7.251607 7.902075 8.152497 2.453203 2.713560 0.000000 3.556747 4.109863 7.510074 7.060177 2.901792 2.202961 1.105411 4.404575 2.958995 3.047784 2.186918 5.134369 4.208762 4.458954 5.512912 6.550994 5.828307 6.679168 6.814325 3.093450 2.472854 1.779643 0.000000 5.116673 2.699032 3.884597 3.209403 2.179588 3.544492 4.577057 1.105040 2.757519 2.851722 4.201130 2.190980 2.924535 3.999475 2.804018 2.858501 4.767202 3.798416 4.676843 3.706023 4.090366 5.474682 5.053893 0.000000 5.884006 3.035809 4.037399 2.616710 2.176628 2.841154 3.954200 1.106540 2.698378 3.555800 3.703930 2.161740 4.214614 5.228738 4.433532 2.673697 6.198664 5.531364 6.324286 2.486556 3.553220 4.581277 4.748490 1.764299 0.000000 2.659498 3.695819 6.301905 6.358059 2.190622 2.620111 2.788198 3.532456 2.841822 1.104231 3.260973 4.096383 2.153748 2.708558 3.417539 5.587568 4.098973 4.600934 4.875280 3.704503 2.624668 3.801075 2.287845 3.871526 4.348888 0.000000 4.125367 4.223868 4.693646 5.187041 2.178884 2.837356 3.804964 2.784505 3.501591 1.106568 4.343533 2.756281 2.153544 3.392500 2.713644 4.211607 4.581701 4.091638 4.858801 3.678214 2.550325 4.740678 3.650037 3.137231 3.807159 1.772730 0.000000 4.784370 2.835910 7.600986 6.249103 3.186391 2.960511 2.209412 4.063049 2.148821 4.378878 1.108822 5.327278 5.150696 5.354815 6.192944 6.295193 6.463855 7.182313 7.300367 2.956780 4.006519 2.449891 3.078287 4.563701 3.720335 4.304502 5.200059 0.000000 3.264490 2.788352 8.279653 7.292151 3.356034 3.403669 2.246391 4.626551 2.181700 3.930565 1.103076 5.905924 4.469256 4.274199 5.730731 7.102541 5.360755 6.595424 6.437510 3.930458 4.264369 2.824220 2.448088 4.934451 4.680748 3.545413 4.920603 1.777642 0.000000 6.524326 4.967956 2.895498 2.956367 2.789220 2.760806 4.318618 2.188613 4.206028 3.443008 4.931054 1.109364 4.532604 5.848652 4.657398 2.120364 6.971769 5.989667 7.028055 2.607083 2.556578 4.840313 4.818204 3.105789 2.568639 4.146749 2.932777 5.250851 5.925221 0.000000 6.057645 4.864774 2.433551 3.297067 2.961557 3.663059 5.094381 2.221823 4.382914 2.950519 5.479298 1.102745 3.546849 4.959829 3.244707 2.137702 5.877122 4.496336 5.681475 3.907367 3.473794 5.879460 5.352602 2.548367 3.102896 3.900470 2.263227 6.007714 6.306244 1.772232 0.000000 4.994541 4.395763 4.079633 4.780696 3.448539 4.749352 5.764435 3.066802 4.369626 2.747169 5.731607 3.068237 2.171510 3.403301 1.096277 3.873547 3.911568 2.169356 3.433513 5.310422 4.791710 6.781078 5.779688 2.545328 4.100382 3.743711 2.522793 6.445441 6.237947 3.949594 2.346921 0.000000 2.867197 4.709082 8.947660 8.907602 5.645112 6.862037 6.689902 6.328467 5.186676 4.753790 6.009557 7.294774 3.465897 2.172372 3.908855 8.351985 1.093569 3.440904 2.186008 7.729916 7.259864 7.725204 6.276129 5.721937 7.063887 4.786293 5.517415 6.869559 5.587871 7.949995 6.933529 5.004953 0.000000 5.725196 5.462791 5.926429 6.548264 5.499689 6.961172 7.720606 5.136943 5.914382 4.732608 7.346127 5.400269 3.463256 3.886992 2.174223 5.868472 3.437021 1.095013 2.179789 7.546851 7.138404 8.799518 7.648483 4.247412 6.007051 5.548612 4.792219 8.050741 7.592704 6.377756 4.760171 2.493317 4.351678 0.000000 4.944943 5.595776 8.191598 8.447094 6.356247 7.807568 8.097950 6.471540 6.244128 5.484602 7.465097 7.162216 3.965968 3.421253 3.441106 7.877654 2.173177 2.185338 1.094961 8.543205 8.130687 9.193546 7.854521 5.593802 7.266454 5.949727 5.933457 8.232285 7.341402 8.047536 6.646272 4.342925 2.516119 2.522626 0.000000 9.261640 7.181044 0.996439 2.392082 5.820089 6.343850 7.865128 4.449646 6.975360 6.268295 8.094962 3.278724 6.645251 8.001151 5.926793 1.970580 8.655907 6.750091 8.094690 6.037942 6.262924 8.435702 8.395442 4.556427 4.605469 7.254928 5.674263 8.260718 9.052843 3.723823 3.411805 4.898826 9.729363 6.516921 8.836221 0.000000 C15H17ClO3 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 0 263.61169999999987 AuxInfo=1/0/N:18,19,7,15,17,11,12,6,8,10,13,14,9,16,5,1,2,3,4/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:36ClO1OO1CCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s2s5;s5;s7s9;s8;s10;s1s13;s13;s3s4s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4431270 0.2508498 0.1824975 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= 58419 LenC2= 10461 LenP2D= 33804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.48D-04 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1265.98642400703 -1265.92495486844 0.061469138591 -1266.25904135067 -0.334086482230 -1265.97672406976 0.282317280905 -1266.37618007954 -0.399456009782 -1266.41104670380 -0.034866624257 -1266.41380124045 -0.002754536655 -1266.41407318088 -0.000271940423 -1266.41410816916 -0.000034988282 -1266.41411378115 -0.000005611987 -1266.41411025958 0.000003521566 -1266.41411054673 -0.000000287153 -1266.41411047242 0.000000074310 -1266.41411075442 -0.000000281997 -1266.41411078313 -0.000000028705 -1266.41411078440 -0.000000001276 -1266.41411078452 -0.000000000123 -1266.41411078459 -0.000000000063 -1266.41411078457 0.000000000020 -1266.41411078 19 1.261128043453e+03 -6.116505640246e+03 2.017543254836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605106. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.95D+02 6.01D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.86D+01 2.92D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.87D-01 4.99D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.49D-04 1.16D-03. 76 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.64D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.27D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.14D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.519 7.466 199.152 10.530 -11.064 123.874 314.685 21.916 350.320 25.398 -28.157 243.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2988.400S Sat Nov 4 19:24:24 2017 -100.70573 -18.81756 -18.77371 -18.75562 -10.04530 -9.98391 -9.96864 -9.93355 -9.92938 -9.92613 -9.92084 -9.91863 -9.91820 -9.91807 -9.91582 -9.90731 -9.90609 -9.90578 -9.90412 -9.18477 -7.01019 -6.99693 -6.99672 -1.02274 -0.95223 -0.94276 -0.81350 -0.78106 -0.76117 -0.73187 -0.71484 -0.67807 -0.66879 -0.63091 -0.62550 -0.58833 -0.55788 -0.54688 -0.53759 -0.51782 -0.47671 -0.46445 -0.44440 -0.44010 -0.43389 -0.42573 -0.41888 -0.41574 -0.41009 -0.39333 -0.38661 -0.38613 -0.37591 -0.37247 -0.36370 -0.34887 -0.34482 -0.34171 -0.33891 -0.32731 -0.32010 -0.31796 -0.31536 -0.30774 -0.29704 -0.29227 -0.28964 -0.28763 -0.28264 -0.27030 -0.24011 -0.23394 -0.22250 -0.19433 -0.06782 -0.05795 -0.05061 -0.04584 -0.02064 0.03236 0.06422 0.07104 0.08066 0.09100 0.09299 0.10675 0.11132 0.11717 0.11742 0.12224 0.12509 0.13060 0.14003 0.14213 0.15248 0.15750 0.16276 0.16752 0.17475 0.18092 0.18594 0.19043 0.19600 0.20489 0.21744 0.22127 0.22338 0.23614 0.24469 0.25000 0.25148 0.25608 0.27431 0.27701 0.28281 0.28903 0.29597 0.29988 0.31193 0.32404 0.32927 0.33195 0.33806 0.35354 0.36010 0.36153 0.36373 0.37008 0.37769 0.38504 0.38787 0.39403 0.40331 0.40527 0.41788 0.41989 0.42481 0.43235 0.43749 0.44049 0.44942 0.46464 0.47517 0.48677 0.49869 0.51541 0.52034 0.53129 0.53777 0.55167 0.55738 0.57371 0.58650 0.59284 0.60710 0.61333 0.62415 0.64621 0.65343 0.66091 0.66557 0.68706 0.70202 0.72598 0.74184 0.74966 0.77758 0.77885 0.80218 0.82848 0.83777 0.84679 0.85217 0.86415 0.88975 0.90134 0.90596 0.92863 0.94188 0.94753 0.95926 0.98793 1.00437 1.01210 1.01855 1.04746 1.05199 1.08173 1.09460 1.09549 1.11077 1.12656 1.14581 1.16660 1.19229 1.19819 1.21487 1.23209 1.25805 1.29868 1.33030 1.36685 1.41172 1.46034 1.47746 1.50285 1.55450 1.68740 1.75823 5.89915 5.91610 5.95585 8.86390 22.30753 22.38159 22.46645 22.53005 22.55862 22.56493 22.58670 22.62240 22.64900 22.65744 22.66424 22.67421 22.69192 22.71719 22.77904 41.44118 41.52473 41.57948 217.77157 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 Cl O O O 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 -0.080829 -0.184745 -0.419978 -0.226486 0.350029 -0.541124 -0.460252 -0.519440 0.091732 -0.674475 -0.505185 -0.503063 0.656026 -0.335884 -0.379669 0.175306 -0.232520 -0.247151 -0.228299 0.225258 0.228343 0.229927 0.224548 0.270876 0.254821 0.250153 0.234482 0.242054 0.263237 0.261885 0.248248 0.231889 0.255084 0.231146 0.235247 0.378810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C C C C C C C C -0.080829 -0.184745 -0.041168 -0.226486 0.350029 -0.087523 -0.005777 0.006257 0.091732 -0.189840 0.000106 0.007070 0.656026 -0.335884 -0.147780 0.175306 0.022564 -0.016005 0.006948 0.00000 -4.09940345e-01 -9.55126474e-02 -1.27775100e+00 1.87518773e+02 7.46623933e+00 1.99151586e+02 1.05297215e+01 -1.10643570e+01 1.23873897e+02 -9.4726 -0.0019 -0.0014 -0.0013 8.2163 13.4954 16.8427 24.6116 36.1776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2816 24.5195 36.1036 65.7021 76.3334 95.1625 98.6863 112.3343 133.1413 156.4404 180.2712 208.6829 245.6789 260.6057 284.1601 317.2172 359.0353 379.7328 423.8843 428.5001 451.3546 497.6892 512.1912 530.0611 541.6248 554.8080 588.8966 615.0526 622.9612 660.1109 663.6465 690.7053 731.2159 754.1375 767.4304 806.1494 824.7778 834.6118 866.7413 871.0367 890.2402 916.5150 942.8703 947.0084 968.6106 983.8524 1011.4629 1015.9057 1034.4940 1036.2371 1040.7637 1066.0161 1073.3453 1110.2463 1124.9548 1141.2357 1165.3047 1167.6095 1175.0093 1207.7308 1212.7462 1220.7610 1239.8172 1248.4664 1270.1847 1283.4431 1295.5197 1301.2922 1317.6937 1320.9252 1322.7481 1369.1220 1377.6117 1425.6284 1427.2717 1446.8961 1464.3531 1465.8130 1474.0463 1479.9706 1485.1237 1574.9942 1608.1466 1650.2871 1668.6555 2981.1353 2985.6897 2991.0235 2999.5119 3003.3307 3009.8290 3046.8581 3053.7781 3061.8142 3071.5403 3075.5715 3082.9462 3127.5774 3143.0556 3160.1980 3176.3039 3505.9546 8.4021 7.5850 7.2907 5.8107 4.5001 6.4899 3.3076 3.0048 5.4978 3.7258 2.7593 4.3922 6.5496 3.9813 2.7722 3.9010 2.7944 4.0829 3.6695 2.8902 3.2248 3.5742 3.2204 2.2321 2.9090 4.3603 3.5304 3.5385 2.9893 2.4746 2.4348 3.7663 3.6629 1.2854 1.3806 2.0669 2.3467 2.6322 1.9785 2.1311 2.2112 2.4905 1.9142 1.4660 2.6933 1.3294 1.9532 5.2810 2.1510 1.9936 2.1327 1.9036 2.6165 2.1132 2.6374 1.6869 1.3488 1.5979 1.1482 1.4335 2.3970 1.4263 1.4748 1.4459 1.4106 1.4168 1.2753 1.3413 1.4527 1.6523 1.4481 1.7347 5.2166 1.0807 2.1917 1.1038 2.3910 1.0942 1.0943 1.0858 1.0915 6.0192 7.2193 12.2638 8.3935 1.0615 1.0648 1.0660 1.0619 1.0614 1.0647 1.0997 1.0965 1.0988 1.0971 1.0981 1.1010 1.0866 1.0895 1.0951 1.0993 1.0638 0.0012 0.0027 0.0056 0.0148 0.0154 0.0346 0.0190 0.0223 0.0574 0.0537 0.0528 0.1127 0.2329 0.1593 0.1319 0.2313 0.2122 0.3469 0.3885 0.3127 0.3871 0.5216 0.4978 0.3695 0.5028 0.7908 0.7214 0.7887 0.6835 0.6353 0.6318 1.0586 1.1539 0.4307 0.4791 0.7914 0.9406 1.0803 0.8757 0.9526 1.0325 1.2326 1.0026 0.7746 1.4888 0.7582 1.1773 3.2113 1.3563 1.2613 1.3611 1.2746 1.7760 1.5347 1.9665 1.2945 1.0791 1.2835 0.9340 1.2320 2.0771 1.2523 1.3356 1.3279 1.3409 1.3750 1.2611 1.3382 1.4861 1.6986 1.4929 1.9158 5.8330 1.2941 2.6305 1.3615 3.0208 1.3852 1.4009 1.4012 1.4184 8.7972 11.0002 19.6786 13.7698 5.5581 5.5924 5.6190 5.6290 5.6409 5.6828 6.0147 6.0245 6.0693 6.0983 6.1199 6.1653 6.2626 6.3416 6.4435 6.5346 7.7041 0.9933 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