Gaussian 09 GINC-KIMIK2063 CBGUSER 000295430 EM64L-G09RevD.01 22-Apr-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 378.5304999999998 0 1 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11199.inp" -scrdir="/scratch/" chk=000295430.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 000295430 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 35 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 0 0 2 2 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 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 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 15 16 16 16 18 18 18 19 19 20 21 21 22 23 23 20 22 24 16 19 17 9 9 10 17 28 11 11 14 13 13 15 18 25 15 26 27 17 29 30 31 32 33 20 21 23 22 34 24 24 35 1.7052 1.712 1.7096 1.4394 1.3815 1.2138 1.2183 1.2314 1.4172 1.4058 1.0558 1.4649 1.4189 1.4179 1.4166 1.3873 1.4157 1.4918 1.098 1.3826 1.1 1.0931 1.5316 1.1069 1.1139 1.099 1.1002 1.1004 1.416 1.3966 1.3915 1.3999 1.0899 1.3986 1.4028 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 17 6 6 7 8 8 11 9 9 10 13 13 15 11 11 12 10 10 15 12 12 14 4 4 4 17 17 29 5 5 8 12 12 12 31 31 32 4 4 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 17 28 28 7 11 11 11 14 14 10 13 13 15 18 18 12 25 25 15 26 26 14 27 27 17 29 30 29 30 30 8 16 16 31 32 33 32 33 33 20 21 21 19 23 23 22 34 34 21 24 24 24 35 35 22 23 23 118.2989 125.9873 116.6316 117.3558 123.1876 118.3626 118.4499 120.6496 121.2052 118.1447 123.9422 116.118 119.9397 118.7233 121.3734 119.9033 121.1563 118.2222 120.6215 121.0273 119.4686 119.5042 121.0087 119.3466 119.6447 112.96 111.641 101.389 110.8526 110.555 109.0236 124.7202 120.7285 114.5371 112.8437 111.4447 111.3867 106.785 106.7711 107.283 112.8565 125.9985 121.1418 119.478 120.5191 120.0026 118.145 122.0387 119.8157 119.0761 119.8147 121.1091 119.0888 120.5212 120.39 120.12 119.3681 120.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 16 16 17 17 28 28 10 10 28 28 6 6 7 7 8 8 14 14 8 8 11 11 9 9 10 10 15 15 18 18 13 13 18 18 13 13 13 15 15 15 10 10 26 26 4 4 29 29 30 30 4 4 21 21 4 4 20 20 1 1 19 19 19 19 34 34 2 2 21 21 20 20 35 35 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 16 19 19 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 17 29 30 20 21 11 14 11 14 5 16 5 16 10 13 10 13 9 13 9 13 15 26 15 26 12 25 12 25 11 25 11 25 14 27 14 27 31 32 33 31 32 33 12 27 12 27 5 8 5 8 5 8 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 3 23 3 23 3 22 3 22 78.79 -46.942 -162.8954 175.0755 -5.5722 177.4351 -2.8254 -0.6757 179.0637 1.5933 -179.774 179.6919 -1.6753 -179.7577 0.1089 0.2369 -179.8965 -0.4869 179.6513 179.7659 -0.0959 -179.7053 0.3542 0.0405 -179.9 -179.7978 0.1511 0.0745 -179.9766 0.005 -179.9427 179.9481 0.0004 -0.0621 179.9395 179.994 -0.0044 0.5856 120.7269 -119.4963 -179.472 -59.3307 60.4461 0.039 -179.9626 179.9794 -0.0222 -158.9717 22.3357 -32.8169 148.4904 88.2044 -90.4883 -0.598 179.2084 -179.9858 -0.1794 -179.3755 0.3462 -0.0728 179.6489 -179.8664 0.1689 0.3292 -179.6355 -179.9084 0.1719 0.3635 -179.5562 0.0108 -179.9397 179.9299 -0.0206 179.8163 -0.2328 -0.2189 179.7319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 15931 NPrTT= 79935 LenC2= 12923 LenP2D= 39451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00636 0.00891 0.01219 0.01510 0.01543 0.01573 0.01637 0.01706 0.01747 0.01952 0.01976 0.02014 0.02037 0.02054 0.02073 0.02079 0.02085 0.02095 0.02099 0.02113 0.02124 0.02146 0.02158 0.02440 0.03074 0.03790 0.05734 0.07186 0.07284 0.07431 0.09787 0.11926 0.14817 0.14913 0.15888 0.15999 0.16001 0.16002 0.16005 0.16012 0.16035 0.16081 0.18831 0.22366 0.23035 0.23483 0.23568 0.23696 0.24094 0.24587 0.24955 0.24987 0.24999 0.25000 0.25001 0.25064 0.25428 0.25698 0.26979 0.27604 0.29032 0.30721 0.32408 0.32990 0.33092 0.33352 0.33644 0.33662 0.33765 0.33846 0.33974 0.34454 0.34517 0.34618 0.34874 0.35273 0.37426 0.38940 0.39607 0.40144 0.40995 0.41191 0.42071 0.42479 0.43153 0.44192 0.45095 0.45779 0.46469 0.46878 0.47376 0.48000 0.50241 0.61841 0.78234 0.89237 0.96497 0.99228 RFO step: Lambda=-9.03526072D-08. 1 2 0.00066571 0.00000020 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.40826 3.41729 3.41405 2.77154 2.64934 2.39194 2.43171 2.47692 2.66284 2.62270 1.96712 2.78204 2.71602 2.69343 2.68002 2.65500 2.69169 2.86496 2.06607 2.65104 2.06219 2.07230 2.91545 2.08812 2.08507 2.08351 2.08988 2.08998 2.68236 2.67218 2.65212 2.66530 2.06520 2.66135 2.66774 2.06512 2.06812 2.23297 1.98665 2.06334 2.12675 2.07799 2.07844 2.11350 2.12921 2.04047 2.14083 2.02537 2.11699 2.04972 2.12195 2.11152 2.11632 2.05279 2.11408 2.11041 2.06221 2.11057 2.13248 2.08025 2.07046 1.99638 1.95929 1.82130 1.89565 1.89378 1.89297 2.20944 2.08320 1.98987 1.94852 1.94047 1.93968 1.88179 1.88132 1.86871 2.03285 2.17194 2.07839 2.09140 2.08349 2.10829 2.09373 2.11874 2.07067 2.06099 2.11756 2.10463 2.09213 2.09646 2.09459 2.12473 2.06928 2.08918 1.41033 -0.75990 -2.80630 3.03610 -0.10947 3.08693 -0.05309 -0.03098 3.11219 0.03085 3.13225 -3.13533 -0.03394 -3.12414 0.01369 0.01762 -3.12773 -0.00465 3.14089 3.13544 -0.00219 3.14139 0.00113 0.00131 -3.13895 -3.13627 0.00346 0.00162 3.14134 -0.00008 -3.13974 3.14052 0.00086 -0.00081 3.14131 -3.14142 0.00070 0.00834 2.11061 -2.09280 -3.13429 -1.03201 1.04776 0.00017 3.14124 3.14039 -0.00172 -2.85846 0.32016 -0.65473 2.52389 1.39975 -1.70482 -0.00150 3.13843 -3.13933 0.00060 3.14041 -0.01219 -0.00526 3.12532 -3.13843 0.00134 0.00482 -3.13859 -3.14146 0.00456 0.01084 -3.12633 0.00427 -3.13614 3.14129 0.00088 3.13719 -0.00555 -0.00259 3.13786 0.00002 0.00004 0.00006 0.00000 0.00001 0.00000 0.00006 -0.00010 -0.00001 0.00002 0.00000 0.00007 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00005 0.00007 0.00004 0.00001 0.00004 -0.00008 0.00003 0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00006 -0.00002 0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00081 -0.00081 -0.00077 0.00049 0.00058 0.00067 0.00072 0.00105 0.00111 0.00024 -0.00006 -0.00015 -0.00046 0.00005 0.00027 -0.00003 0.00019 0.00046 0.00023 0.00040 0.00017 -0.00022 -0.00013 -0.00017 -0.00007 -0.00028 -0.00019 -0.00006 0.00002 -0.00006 -0.00015 -0.00003 -0.00012 0.00006 0.00000 0.00004 -0.00002 0.00026 0.00027 0.00027 0.00029 0.00029 0.00029 0.00005 0.00011 -0.00004 0.00002 0.00089 0.00118 0.00090 0.00118 0.00091 0.00119 0.00006 0.00008 -0.00002 0.00000 -0.00006 -0.00008 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00009 0.00012 -0.00007 -0.00001 0.00001 0.00003 0.00001 -0.00006 0.00000 0.00003 0.00015 -0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00013 0.00001 0.00010 -0.00012 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00000 0.00002 0.00006 -0.00007 -0.00001 0.00005 -0.00004 -0.00006 0.00003 0.00000 -0.00002 -0.00001 0.00007 0.00002 -0.00007 0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00011 0.00008 0.00002 -0.00003 0.00001 -0.00010 0.00001 0.00009 -0.00002 -0.00002 0.00004 -0.00010 0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00107 0.00112 0.00102 -0.00041 -0.00043 -0.00042 -0.00041 -0.00021 -0.00020 0.00017 0.00009 -0.00005 -0.00013 0.00057 0.00056 0.00056 0.00055 0.00004 0.00005 0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00004 -0.00005 -0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00010 0.00007 -0.00003 0.00000 -0.00008 -0.00005 -0.00067 -0.00069 -0.00069 -0.00062 -0.00064 -0.00065 0.00001 -0.00001 -0.00004 -0.00007 -0.00120 -0.00113 -0.00122 -0.00114 -0.00115 -0.00108 -0.00004 -0.00005 -0.00003 -0.00003 0.00002 0.00007 0.00001 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00005 0.00011 0.00016 -0.00001 0.00003 0.00001 0.00007 -0.00006 -0.00003 0.00002 0.00000 0.00020 -0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00009 0.00005 0.00008 -0.00014 0.00002 -0.00007 0.00004 0.00004 0.00002 -0.00006 -0.00003 -0.00004 0.00007 -0.00001 -0.00005 0.00005 -0.00003 0.00003 0.00000 0.00002 0.00006 -0.00008 0.00000 0.00004 -0.00004 -0.00002 0.00002 -0.00006 -0.00003 0.00003 0.00006 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00008 0.00003 0.00006 -0.00002 -0.00001 0.00003 -0.00009 0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00026 0.00031 0.00026 0.00008 0.00015 0.00024 0.00031 0.00084 0.00091 0.00041 0.00002 -0.00021 -0.00060 0.00062 0.00083 0.00053 0.00074 0.00050 0.00028 0.00043 0.00021 -0.00025 -0.00010 -0.00018 -0.00004 -0.00033 -0.00021 -0.00012 0.00000 0.00000 -0.00012 0.00007 -0.00005 0.00003 0.00000 -0.00004 -0.00008 -0.00041 -0.00042 -0.00043 -0.00033 -0.00035 -0.00035 0.00007 0.00010 -0.00008 -0.00005 -0.00031 0.00005 -0.00032 0.00004 -0.00024 0.00011 0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00001 0.00003 0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00004 3.40831 3.41740 3.41421 2.77153 2.64936 2.39195 2.43178 2.47686 2.66281 2.62273 1.96712 2.78225 2.71596 2.69345 2.68000 2.65502 2.69166 2.86496 2.06607 2.65105 2.06219 2.07229 2.91549 2.08810 2.08507 2.08349 2.08987 2.08996 2.68232 2.67218 2.65215 2.66529 2.06519 2.66132 2.66775 2.06509 2.06803 2.23302 1.98673 2.06320 2.12678 2.07792 2.07849 2.11354 2.12923 2.04041 2.14080 2.02532 2.11706 2.04971 2.12190 2.11157 2.11628 2.05282 2.11408 2.11043 2.06227 2.11049 2.13248 2.08029 2.07042 1.99637 1.95931 1.82124 1.89562 1.89382 1.89304 2.20945 2.08315 1.98989 1.94854 1.94046 1.93968 1.88178 1.88132 1.86871 2.03283 2.17189 2.07846 2.09141 2.08346 2.10831 2.09365 2.11876 2.07072 2.06097 2.11755 2.10466 2.09204 2.09649 2.09465 2.12470 2.06925 2.08924 1.41059 -0.75959 -2.80604 3.03618 -0.10932 3.08717 -0.05278 -0.03013 3.11310 0.03127 3.13227 -3.13554 -0.03453 -3.12352 0.01452 0.01815 -3.12700 -0.00416 3.14117 3.13588 -0.00198 3.14114 0.00103 0.00113 -3.13899 -3.13659 0.00324 0.00150 3.14134 -0.00008 -3.13986 3.14058 0.00080 -0.00078 3.14130 -3.14146 0.00063 0.00793 2.11019 -2.09322 -3.13462 -1.03236 1.04741 0.00024 3.14134 3.14031 -0.00177 -2.85876 0.32022 -0.65506 2.52392 1.39951 -1.70470 -0.00148 3.13846 -3.13938 0.00056 3.14037 -0.01221 -0.00523 3.12538 -3.13840 0.00135 0.00483 -3.13860 -3.14147 0.00455 0.01080 -3.12636 0.00427 -3.13615 3.14129 0.00087 3.13719 -0.00553 -0.00256 3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.003525 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445831e-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 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 15 16 16 16 18 18 18 19 19 20 21 21 22 23 23 20 22 24 16 19 17 9 9 10 17 28 11 11 14 13 13 15 18 25 15 26 27 17 29 30 31 32 33 20 21 23 22 34 24 24 35 1.8036 1.8084 1.8066 1.4666 1.402 1.2658 1.2868 1.3107 1.4091 1.3879 1.041 1.4722 1.4373 1.4253 1.4182 1.405 1.4244 1.5161 1.0933 1.4029 1.0913 1.0966 1.5428 1.105 1.1034 1.1025 1.1059 1.106 1.4194 1.4141 1.4034 1.4104 1.0929 1.4083 1.4117 1.0928 -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 = 0.0001|-DE/DX = -0.0001|-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 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 16 10 10 17 6 6 7 8 8 11 9 9 10 13 13 15 11 11 12 10 10 15 12 12 14 4 4 4 17 17 29 5 5 8 12 12 12 31 31 32 4 4 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 17 28 28 7 11 11 11 14 14 10 13 13 15 18 18 12 25 25 15 26 26 14 27 27 17 29 30 29 30 30 8 16 16 31 32 33 32 33 33 20 21 21 19 23 23 22 34 34 21 24 24 24 35 35 22 23 23 118.4944 127.9395 113.8268 118.2206 121.854 119.0601 119.0859 121.0949 121.9949 116.9102 122.6603 116.0449 121.2944 117.4401 121.5787 120.9812 121.256 117.6159 121.1279 120.9173 118.156 120.9266 122.1819 119.1897 118.6285 114.3844 112.259 104.3526 108.6127 108.5058 108.4593 126.5913 119.3585 114.0112 111.642 111.1808 111.1354 107.8186 107.7918 107.069 116.4736 124.443 119.0831 119.8287 119.3752 120.7961 119.962 121.3947 118.6404 118.0861 121.3272 120.5862 119.8703 120.1184 120.0112 121.738 118.5609 119.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 16 16 17 17 28 28 10 10 28 28 6 6 7 7 8 8 14 14 8 8 11 11 9 9 10 10 15 15 18 18 13 13 18 18 13 13 13 15 15 15 10 10 26 26 4 4 29 29 30 30 4 4 21 21 4 4 20 20 1 1 19 19 19 19 34 34 2 2 21 21 20 20 35 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 16 19 19 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 17 29 30 20 21 11 14 11 14 5 16 5 16 10 13 10 13 9 13 9 13 15 26 15 26 12 25 12 25 11 25 11 25 14 27 14 27 31 32 33 31 32 33 12 27 12 27 5 8 5 8 5 8 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 3 23 3 23 3 22 3 80.8059 -43.539 -160.7891 173.9557 -6.2724 176.8679 -3.0421 -1.7748 178.3152 1.7677 179.4647 -179.6414 -1.9444 -179.0003 0.7842 1.0096 -179.2059 -0.2667 179.9599 179.6477 -0.1257 179.9887 0.065 0.0751 -179.8486 -179.6949 0.198 0.0928 179.9857 -0.0046 -179.8937 179.9383 0.0492 -0.0466 179.9836 -179.9898 0.0404 0.4777 120.9292 -119.9085 -179.5815 -59.13 60.0323 0.0098 179.9797 179.9314 -0.0987 -163.7774 18.344 -37.5135 144.608 80.1998 -97.6787 -0.0858 179.8189 -179.8705 0.0342 179.9323 -0.6986 -0.3014 179.0677 -179.8187 0.077 0.2762 -179.8282 -179.9924 0.2611 0.6212 -179.1254 0.2447 -179.6877 179.9829 0.0505 179.7476 -0.3178 -0.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.5304999999998 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206367 0.000000 5.377734 3.107692 0.000000 2.799779 5.162055 5.864554 0.000000 6.281353 5.727502 7.825961 3.576137 0.000000 5.823320 8.026597 8.023310 5.748782 6.387939 0.000000 3.929005 6.729780 6.850660 3.628913 4.942480 2.154780 0.000000 4.786659 5.778758 7.040898 2.724380 2.322411 4.173741 2.624552 0.000000 5.133194 7.183892 7.476497 4.645738 5.200609 1.218344 1.231382 2.959380 0.000000 5.904382 6.370966 7.705811 4.110013 2.933881 3.619651 2.845396 1.417191 2.545716 0.000000 6.030423 7.016854 7.894545 4.851975 4.342560 2.307836 2.319705 2.464161 1.464931 1.418941 0.000000 8.421482 8.202955 9.554676 6.928525 5.215376 4.061971 4.753162 4.259997 3.739864 2.842819 2.442274 0.000000 7.379252 7.905787 8.849269 6.249175 5.292621 2.674795 3.563805 3.754999 2.445374 2.454897 1.416592 1.387262 0.000000 7.190370 6.745889 8.523335 5.106158 2.791299 4.740165 4.254764 2.470044 3.810802 1.417912 2.433500 2.435712 2.794866 0.000000 8.320801 7.647972 9.389458 6.419151 4.103621 4.911021 5.015110 3.735325 4.262723 2.437860 2.800684 1.415709 2.411723 1.382633 0.000000 4.222003 5.403983 6.770040 1.439395 2.391425 6.307916 4.319240 2.471937 5.112755 3.836012 4.917081 6.640674 6.226537 4.495367 5.873901 0.000000 5.109501 5.476553 7.150380 2.477404 1.213811 5.576590 3.906408 1.405843 4.360414 2.515205 3.789386 5.213434 4.968752 2.979413 4.361555 1.531580 0.000000 9.822462 9.365650 10.705815 8.415562 6.579763 4.994452 6.067087 5.751599 4.952997 4.334428 3.817247 1.491780 2.510918 3.793185 2.517020 8.120010 6.672585 0.000000 2.699876 3.974498 4.491101 1.381486 4.147998 5.889360 3.909254 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2.877298 8.619345 7.158285 1.105915 9.391218 10.151467 9.329610 10.034538 10.796548 10.745823 3.562120 4.966192 2.811978 6.847893 9.299024 8.941474 1.784627 0.000000 10.517444 9.355602 10.948889 8.943738 7.022787 5.775034 6.834303 6.298733 5.676475 4.913342 4.500374 2.175041 3.279280 4.212654 2.882556 8.614268 7.145007 1.105969 9.058058 9.790908 8.781035 9.274658 10.230225 9.989777 3.551797 4.971170 2.822601 6.852260 9.171026 9.140358 1.784367 1.778829 0.000000 4.986654 2.857375 4.973937 2.785289 3.273838 6.658541 4.854933 3.392996 5.522110 4.373683 5.320355 6.876262 6.489368 4.927503 6.156629 2.612265 2.809436 8.287231 2.191790 3.445242 1.092855 2.158982 3.917919 3.426682 7.275237 4.652463 6.768495 3.557727 2.221480 3.691235 8.838023 8.934758 8.399258 0.000000 2.904852 4.985690 2.893811 4.566946 7.657809 6.688512 5.232875 6.274118 6.223617 7.149574 7.133806 9.349421 8.295409 8.357894 9.345892 5.876385 6.589121 10.643575 3.443818 2.168659 3.918294 3.429572 1.092813 2.174953 8.483852 8.632898 10.286364 5.511190 6.041085 6.573136 10.691118 11.498229 10.933582 5.010691 0.000000 0.2474861 0.1053888 0.0996312 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= 258 260 260 261 261 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15931 NPrTT= 79935 LenC2= 12849 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 260 260 261 261 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2366.66981962488 -2366.04466598022 0.625153644664 -2364.48703522267 1.557630757549 -2366.91059745896 -2.423562236298 -2367.01403921447 -0.103441755502 -2366.98981345102 0.024225763449 -2367.14984207141 -0.160028620394 -2367.17822656167 -0.028384490261 -2367.17969451204 -0.001467950371 -2367.18017035962 -0.000475847579 -2367.18018566370 -0.000015304080 -2367.18019045726 -0.000004793555 -2367.18030438479 -0.000113927535 -2367.18030295239 0.000001432401 -2367.18030451084 -0.000001558446 -2367.18030689202 -0.000002381182 -2367.18031018991 -0.000003297892 -2367.18031036152 -0.000000171614 -2367.18031036284 -0.000000001312 -2367.18031036297 -0.000000000137 -2367.18031036295 0.000000000022 -2367.18031036 21 2.360461644940e+03 -1.050866173010e+04 3.319166897574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267440 IEndB= 267440 NGot= 402653184 MDV= 402484467 LenX= 402484467 LenY= 402402230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08658716e+00 -5.27133800e-01 8.98763344e-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 17 17 17 8 8 8 8 7 7 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 -0.004051862 -0.018182973 -0.045271121 0.002619975 0.016346497 0.046405721 0.025592725 0.043477559 0.002072633 -0.001126058 -0.003947446 -0.006532348 -0.017216544 -0.023816064 0.068165639 -0.047705465 0.060025109 -0.056583813 0.084367851 -0.040689120 -0.022275809 0.011816621 -0.003222395 -0.008311553 -0.027652381 -0.016326938 0.062621055 0.017882264 -0.008947936 -0.005523602 -0.014469560 0.003419565 0.010488926 -0.004574660 -0.000471336 0.006268758 0.004481915 0.004265225 -0.013363062 0.009176897 -0.011965483 0.011813564 -0.007727467 0.004643541 0.000586242 0.000955262 -0.014049037 -0.007699072 0.010032666 0.022733132 -0.058162495 -0.011535056 0.006762373 0.000823618 0.001730374 0.002306484 -0.010293264 0.004331613 0.015689759 0.033089598 -0.001626544 -0.003721152 0.000472866 -0.003493965 -0.012937307 -0.024967797 0.002097915 0.002926281 -0.002678566 -0.014486370 -0.026221039 -0.007620128 0.001972188 -0.002110132 0.001730848 -0.001149381 0.004174708 -0.006745457 -0.000676494 -0.000550613 0.001744940 -0.009678901 -0.000698475 0.013421599 -0.003886095 -0.000348420 0.001817732 -0.002664587 0.002028038 0.009192964 0.000454429 0.001274711 -0.002991324 -0.002606002 -0.002640898 0.001837342 -0.000158483 0.001368932 0.003840043 -0.000797043 -0.000272986 0.001644560 -0.000229778 -0.000322165 0.000980762 0.084367851 0.020970838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2367.21552608742 -2367.21556876478 -0.000042677362 -2367.21572794019 -0.000159175417 -2367.21571361212 0.000014328079 -2367.21573068774 -0.000017075626 -2367.21573021191 0.000000475831 -2367.21573110325 -0.000000891336 -2367.21573200091 -0.000000897666 -2367.21573200195 -0.000000001037 -2367.21573200226 -0.000000000309 -2367.21573200226 -0.000000000002 -2367.21573200 11 2.358875657514e+03 -1.042592936313e+04 3.278768336138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267440 IEndB= 267440 NGot= 402653184 MDV= 402484467 LenX= 402484467 LenY= 402402230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723836 -100.721623 -100.717544 -18.833845 -18.813456 -18.813314 -18.775906 -14.225267 -14.068201 -10.040869 -10.008457 -10.002783 -9.997183 -9.994489 -9.992841 -9.992232 -9.989745 -9.950210 -9.949828 -9.949612 -9.942860 -9.942359 -9.935443 -9.915074 -9.202729 -9.200507 -9.196313 -7.028946 -7.026770 -7.022639 -7.014629 -7.014035 -7.012339 -7.011831 -7.008213 -7.007511 -1.121334 -1.014605 -0.985908 -0.965264 -0.897943 -0.853434 -0.822921 -0.814600 -0.794066 -0.765577 -0.761680 -0.736893 -0.716127 -0.698562 -0.670224 -0.660566 -0.651139 -0.604926 -0.594637 -0.569511 -0.560853 -0.552298 -0.518881 -0.509706 -0.491117 -0.488529 -0.481480 -0.471326 -0.462802 -0.452475 -0.448625 -0.434206 -0.429796 -0.427312 -0.412914 -0.412394 -0.404112 -0.400340 -0.391680 -0.387762 -0.380307 -0.370259 -0.366995 -0.356465 -0.354276 -0.346394 -0.340669 -0.325817 -0.321926 -0.305787 -0.299366 -0.295305 -0.280634 -0.279322 -0.276742 -0.275517 -0.273125 -0.267737 -0.254917 -0.246259 -0.237819 -0.230707 -0.218078 -0.151678 -0.085291 -0.073863 -0.063110 -0.061686 -0.060706 -0.035725 -0.025702 0.000147 0.028593 0.038714 0.064100 0.067637 0.071876 0.081572 0.087177 0.098701 0.111823 0.121642 0.124281 0.128884 0.133711 0.139434 0.141915 0.150431 0.159470 0.159728 0.165342 0.174566 0.179691 0.185569 0.199567 0.202007 0.213163 0.214834 0.222471 0.225369 0.239622 0.243895 0.245017 0.255366 0.260851 0.273165 0.282515 0.290513 0.293583 0.299502 0.306129 0.311254 0.317317 0.326005 0.329305 0.331118 0.339263 0.341840 0.346360 0.357045 0.357787 0.360938 0.366062 0.368872 0.372255 0.378058 0.380883 0.386489 0.387912 0.400271 0.402168 0.407469 0.412791 0.419293 0.425622 0.443273 0.461040 0.475687 0.479253 0.486902 0.491504 0.502843 0.504281 0.517573 0.530155 0.535829 0.560932 0.563658 0.579356 0.590875 0.595704 0.602933 0.605199 0.619693 0.635872 0.636942 0.649664 0.656225 0.661220 0.669878 0.683294 0.689475 0.693581 0.698376 0.707662 0.721865 0.738864 0.745934 0.751343 0.763733 0.775450 0.803092 0.822259 0.835032 0.850576 0.861348 0.872131 0.872747 0.897990 0.902006 0.909536 0.924047 0.936095 0.947591 0.956706 0.973926 0.976956 0.993265 1.017630 1.021633 1.040452 1.047492 1.055894 1.065196 1.098674 1.111073 1.136940 1.157903 1.170962 1.204066 1.227162 1.255656 1.278160 1.293601 1.309491 1.323850 1.372033 1.389115 1.414468 1.471118 1.577820 1.693117 1.754657 1.787418 5.840158 5.841701 5.868895 5.877176 5.881065 5.898770 5.901002 5.906632 5.944410 8.715187 8.845780 8.897121 22.207300 22.256949 22.398263 22.477855 22.525381 22.543212 22.556545 22.562110 22.606812 22.619694 22.638765 22.655231 22.672106 22.749904 22.751971 31.332349 31.493345 41.443173 41.523720 41.533503 41.547769 217.606565 217.753149 217.812390 137.016855 137.016871 137.016881 29.115843 29.116478 29.116662 29.117135 22.047049 22.043310 15.957116 15.956220 15.956356 15.955792 15.956570 15.955803 15.953862 15.955240 15.953562 15.954164 15.955858 15.953153 15.954379 15.953599 15.955874 21.398295 21.398290 21.398473 20.478677 20.478624 20.478687 20.497902 20.498213 20.497996 20.498209 20.498075 20.498550 2.482866 2.480397 2.519611 2.793111 2.114945 1.890495 1.686529 2.409422 2.735940 2.516545 1.821716 1.749928 1.825828 2.075719 2.155204 1.841366 1.825189 1.622437 1.537886 1.830985 1.917547 1.647052 1.745476 1.750191 2.053711 1.398687 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-0.42144 -0.08418 -0.60140 0.18751 0.91765 0.25557 -0.47181 -0.85242 -0.59785 -0.35073 -0.24480 -0.28089 0.06783 0.24615 0.55269 0.06101 0.60764 -0.74872 0.60055 0.20116 -0.05703 0.29223 0.43119 -0.11663 -0.51278 -0.28722 0.30600 0.62117 -0.79653 -0.02393 -0.63723 0.59460 1.15560 -1.10286 -1.45247 -0.14526 0.07150 -0.17856 -0.06918 -0.44122 -0.03887 -0.09290 -0.48932 1.60418 0.31085 0.37332 0.70341 0.42747 -1.89188 -2.11101 -1.18459 -1.63025 -0.67577 2.13234 1.00423 0.34339 0.07253 -0.03927 0.29367 -0.28427 -0.03134 -0.00336 -0.01402 0.00505 -0.03941 -0.03128 -0.05874 0.12414 -0.07399 -0.37293 -0.21595 -0.07665 -0.08845 -0.00247 -0.01376 0.01825 0.01150 0.08737 -0.05689 -0.16786 -0.00472 0.01440 -0.00009 0.05513 0.01498 0.06946 0.09446 -0.00760 -0.00707 0.00188 0.00102 -0.04091 0.02402 -0.07784 -0.04226 -0.01127 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97491 1.00975 1.09469 0.92432 1.80277 1.80047 1.78393 0.22742 0.22733 0.22871 0.92244 0.89621 0.68491 0.95650 0.89865 0.58911 0.74384 1.22400 0.97489 1.00980 1.09363 0.92346 1.80278 1.80064 1.78383 0.22748 0.22736 0.22876 0.92209 0.89785 0.68321 0.95978 0.90153 0.59378 0.74384 1.22400 0.97484 1.00992 1.09368 0.92159 1.79689 1.78674 1.80364 0.22801 0.22862 0.22695 0.84626 0.71921 0.93805 0.85413 0.65382 0.94564 1.13233 0.85934 0.94386 0.91501 1.22007 1.06254 1.14798 0.41143 0.23962 0.33050 1.13253 0.85916 0.97503 0.86317 1.24697 1.09536 1.03154 0.41308 0.37871 0.24276 1.13276 0.85881 0.99218 0.93155 1.19733 0.97203 1.11769 0.37077 0.28600 0.33098 1.13273 0.85887 0.98305 0.95026 0.91203 1.10655 1.27831 0.22229 0.36235 0.43855 1.15913 0.83105 0.82412 0.75713 1.00191 1.06456 1.05866 0.19702 0.31136 0.24429 1.15966 0.83047 0.89254 0.65331 0.95571 0.95912 0.99212 0.13729 0.19721 0.19641 1.17437 0.81401 0.76483 0.32694 0.82583 0.83051 0.91646 -0.02036 0.05864 -0.04599 1.17432 0.81389 0.75753 0.38784 0.90149 0.89410 0.79301 0.00207 0.08530 -0.01039 1.17441 0.81403 0.75856 0.38728 0.87648 0.82072 0.88007 -0.05620 0.02383 -0.18105 1.17436 0.81395 0.75277 0.59438 0.86864 0.83718 0.91572 0.19371 0.21502 0.19310 1.17434 0.81403 0.75294 0.55980 0.88647 0.85377 0.88923 0.06417 0.19761 0.11875 1.17442 0.81397 0.75555 0.58666 0.88735 0.81108 0.90175 0.12661 0.13719 0.16415 1.17438 0.81403 0.74502 0.68023 0.89464 0.88265 0.82879 0.12184 0.17042 0.13853 1.17454 0.81410 0.79118 0.27096 0.86705 0.78139 0.83470 0.08678 0.14785 0.07641 1.17418 0.81433 0.72286 0.73626 0.87890 0.91938 0.93875 0.15545 0.21417 0.24656 1.17441 0.81400 0.77430 0.24375 0.81971 0.78665 0.93988 0.12661 -0.00498 -0.23272 1.17440 0.81395 0.73667 0.73503 0.87681 0.89901 0.78688 0.21049 0.14694 -0.03265 1.17428 0.81409 0.74747 0.50161 0.84855 0.87794 0.92241 0.18049 0.06673 0.13014 1.17443 0.81393 0.73779 0.70183 0.87076 0.89163 0.78804 0.15898 0.06298 -0.09550 1.17436 0.81405 0.75352 0.50875 0.82448 0.87340 0.92566 0.17215 0.06328 0.07297 1.17441 0.81398 0.73790 0.68436 0.83627 0.79332 0.92952 0.15381 0.03333 -0.03570 0.50669 0.20026 0.50293 0.17903 0.51381 0.24226 0.45917 0.13674 0.50721 0.24066 0.50709 0.21301 0.51031 0.25492 0.50667 0.25625 0.50656 0.25538 0.50859 0.20564 0.50552 0.20858 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 Cl Cl Cl O O O O N N 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 0.010039 0.001282 0.004150 -0.262670 -0.238303 -0.190113 -0.244988 -0.449220 0.026161 0.354754 0.200855 0.501862 -0.558840 -0.311119 -0.358730 -0.450539 0.155052 -0.800851 0.558396 -0.347520 -0.263722 -0.104865 -0.182625 -0.121186 0.293057 0.318040 0.243932 0.404095 0.252133 0.279895 0.234764 0.237084 0.238060 0.285775 0.285904 0.00000 -1.43534053e+00 -4.99075667e-01 9.37457944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6483 -1.2685 2.3828 4.5384 -138.5434 -160.9233 -172.6074 -8.3342 -10.9269 3.4173 18.8147 -3.5653 -15.2494 -8.3342 -10.9269 3.4173 -306.9036 -220.5083 140.4554 -49.4562 -50.6531 64.9880 -44.0671 -62.6438 22.9443 -31.9430 -9171.7838 -2651.1915 -2863.4940 -857.4118 64.3448 -695.8382 59.8689 234.6991 82.9032 -2081.2633 -2044.2195 -961.1507 -44.7737 93.2443 -150.9929 0 -2367.215732 9.415E-9 3.453E-5 13.988234,-2.650694,-11.33754,-6.1962677,-8.1238937,2.5406525 C01 [X(C15H11Cl3N2O4)] -1.4353405 -0.4990757 0.9374579 @ 0.000001710 -0.000001431 -0.000014244 0.000002789 0.000010276 0.000037775 0.000032860 0.000051561 0.000014469 -0.000014762 -0.000015514 -0.000019404 0.000002032 -0.000012760 -0.000008259 -0.000023589 0.000052305 -0.000019354 -0.000097698 0.000039401 0.000009304 -0.000069468 -0.000011244 -0.000021892 0.000151732 -0.000095713 -0.000062153 0.000022344 0.000018922 -0.000029135 -0.000047455 -0.000022738 0.000110245 0.000006468 -0.000019818 0.000025687 0.000004737 0.000013219 -0.000027975 -0.000000362 -0.000009028 -0.000016402 -0.000009312 0.000012881 -0.000000357 0.000012075 -0.000020260 0.000015928 0.000016329 0.000020268 0.000003156 0.000004275 0.000010897 -0.000011600 0.000030790 0.000045017 -0.000018833 -0.000025561 -0.000028358 0.000058017 -0.000015911 -0.000020493 0.000046043 0.000013780 -0.000002057 -0.000075330 0.000036371 0.000047252 -0.000050671 -0.000059895 -0.000092508 0.000034565 -0.000002534 0.000003017 0.000001674 -0.000012618 0.000003801 0.000005099 0.000008284 -0.000002734 -0.000002326 0.000041488 0.000032038 0.000028161 -0.000008985 0.000005247 -0.000004638 0.000004246 0.000001540 -0.000011166 0.000001203 0.000000724 0.000008952 0.000000523 0.000003249 -0.000008979 -0.000002817 -0.000007380 -0.000002603 0.000002560 -0.000000404 -0.000007619 -0.000005630 -0.000009173 0.000013867 378.5304999999998 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295430 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11Cl3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.5304999999998 0 1 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11988.inp" -scrdir="/scratch/" chk=000295430-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 000295430 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 35 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 0 0 2 2 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 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| 0.000302 0.000074 0.046323 0.012780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.951228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2421.0695863510 286 656 286 99 99 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 35 35 35 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 0 378.5304999999998 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420026 0.000000 5.531955 3.298907 0.000000 2.957788 5.257775 6.037806 0.000000 6.552545 5.839526 8.112569 3.673964 0.000000 5.788509 7.975832 8.004948 5.693984 6.528779 0.000000 3.867972 6.627457 6.829393 3.449025 4.980280 2.270281 0.000000 4.995375 5.806945 7.227883 2.745430 2.371225 4.243951 2.623256 0.000000 5.147245 7.120689 7.505131 4.555564 5.265800 1.286807 1.310730 2.959668 0.000000 6.071604 6.420579 7.903130 4.117350 3.010442 3.701923 2.885788 1.409115 2.552800 0.000000 6.137818 7.032174 8.031401 4.833141 4.436048 2.379827 2.400303 2.478553 1.472193 1.437254 0.000000 8.574126 8.313636 9.782384 6.977706 5.361986 4.128391 4.853375 4.302918 3.764754 2.893881 2.460272 0.000000 7.466869 7.946334 8.994338 6.241501 5.412118 2.724078 3.649451 3.777420 2.451966 2.488889 1.418207 1.404964 0.000000 7.400358 6.868569 8.794464 5.169881 2.900203 4.818377 4.303902 2.478991 3.818121 1.425305 2.439567 2.474962 2.819625 0.000000 8.510941 7.788960 9.662880 6.485588 4.237519 4.973780 5.081769 3.757800 4.267333 2.460538 2.797681 1.424378 2.418091 1.402870 0.000000 4.410226 5.440080 6.930193 1.466636 2.428407 6.306641 4.196792 2.459468 5.054759 3.828756 4.907757 6.696769 6.235898 4.541130 5.935480 0.000000 5.330127 5.533614 7.361071 2.529739 1.265758 5.624380 3.854098 1.387875 4.338455 2.513288 3.798846 5.278795 4.998812 3.020388 4.421514 1.542793 0.000000 9.978016 9.507326 10.950216 8.487090 6.756134 5.063772 6.191675 5.818924 4.998537 4.409841 3.857772 1.516072 2.550148 3.860036 2.559398 8.204533 6.766876 0.000000 2.795443 4.094406 4.639571 1.401968 4.307829 5.787772 3.693585 3.343921 4.754875 4.550320 5.124266 7.255049 6.477881 5.606098 6.844807 2.465447 3.259717 8.723289 0.000000 1.803576 4.616459 4.087585 2.398867 5.672777 5.801833 3.846300 4.373803 4.999674 5.459610 5.717886 8.000470 7.038992 6.660521 7.801511 3.743031 4.555100 9.418975 1.419441 0.000000 4.106778 2.767849 4.126743 2.491502 4.100003 6.335760 4.478773 3.638427 5.290245 4.668762 5.380125 7.197935 6.609857 5.471114 6.666396 2.907126 3.357017 8.615455 1.414058 2.442469 0.000000 4.612037 1.808355 2.814985 3.759202 5.345367 6.849511 5.249412 4.811419 5.974980 5.649647 6.165772 7.894692 7.278030 6.426620 7.482807 4.315674 4.682535 9.217874 2.445598 2.808483 1.410415 0.000000 2.775932 4.119281 2.774086 3.699733 6.625412 6.355860 4.719392 5.385630 5.716081 6.314442 6.458214 8.627117 7.664890 7.460179 8.504071 4.916739 5.601110 9.967088 2.454448 1.403443 2.825485 2.438536 0.000000 4.094417 2.811008 1.806636 4.232690 6.490364 6.863512 5.359390 5.573690 6.172468 6.401934 6.666174 8.582283 7.780466 7.360427 8.363117 5.149576 5.656913 9.876447 2.833270 2.436403 2.448279 1.408325 1.411710 0.000000 7.728105 8.556732 9.270229 6.890982 6.441037 2.314109 3.903261 4.632145 2.595657 3.458855 2.155028 2.181149 1.093317 3.912205 3.426192 7.060042 5.929293 2.786866 7.057742 7.431473 7.269990 7.828868 7.974315 8.167267 0.000000 7.659038 6.727234 8.956936 5.125456 2.144933 5.796720 4.981171 2.696932 4.707996 2.165696 3.427292 3.463795 3.910888 1.091264 2.175428 4.222306 2.693447 4.734239 5.623423 6.828504 5.373637 6.406968 7.663225 7.481919 5.003413 0.000000 9.499068 8.319532 10.433375 7.317605 4.630755 6.043072 6.158908 4.631723 5.363875 3.443041 3.894241 2.180596 3.413691 2.155181 1.096616 6.613579 5.072163 2.760926 7.686332 8.721786 7.393688 8.197206 9.406696 9.170731 4.341267 2.489275 0.000000 4.059550 5.863330 6.799963 2.266663 3.267980 3.755530 1.773495 1.040954 2.499832 2.062596 2.587165 4.811100 4.000300 3.369027 4.522771 2.556004 2.091913 6.306564 2.850432 3.635119 3.487024 4.603167 4.713851 5.124851 4.665431 3.717990 5.482471 0.000000 4.952398 4.959557 6.747424 2.144705 2.609857 7.223241 5.138295 3.304704 5.972806 4.592152 5.750836 7.384003 7.031853 5.116184 6.509195 1.104982 2.165504 8.869073 2.694486 4.031766 2.723462 4.056981 5.029569 5.041615 7.894977 4.630524 7.080470 3.510371 0.000000 4.694506 6.509410 7.880143 2.042238 2.870000 6.732823 4.623778 3.016133 5.503692 4.328820 5.384179 7.145112 6.695296 4.998201 6.373616 1.103370 2.162924 8.638870 3.309302 4.412206 3.949801 5.345474 5.694182 6.085022 7.508340 4.645422 7.022483 3.070763 1.791784 0.000000 10.067721 9.954915 11.094288 8.879801 7.539720 4.740130 6.234220 6.316864 4.957545 4.933296 4.079934 2.178769 2.664016 4.652797 3.478257 8.761285 7.400704 1.102548 9.067198 9.615188 9.046234 9.575853 10.109381 10.094848 2.441573 5.616410 3.831016 6.649051 9.487635 9.197267 0.000000 10.631528 10.339448 11.898757 9.017528 7.042232 5.793772 6.839243 6.299671 5.686553 4.914159 4.505661 2.175570 3.285519 4.209316 2.877299 8.619345 7.158284 1.105915 9.391218 10.151467 9.329611 10.034537 10.796548 10.745823 3.562120 4.966193 2.811978 6.847893 9.299024 8.941474 1.784628 0.000000 10.517444 9.355602 10.948889 8.943738 7.022787 5.775034 6.834303 6.298734 5.676475 4.913343 4.500374 2.175041 3.279280 4.212654 2.882557 8.614269 7.145007 1.105969 9.058058 9.790907 8.781035 9.274658 10.230224 9.989776 3.551797 4.971171 2.822601 6.852260 9.171026 9.140357 1.784368 1.778830 0.000000 4.986654 2.857375 4.973937 2.785289 3.273838 6.658541 4.854933 3.392996 5.522110 4.373684 5.320355 6.876262 6.489369 4.927504 6.156629 2.612264 2.809436 8.287232 2.191790 3.445242 1.092855 2.158982 3.917919 3.426681 7.275237 4.652463 6.768495 3.557728 2.221480 3.691234 8.838023 8.934758 8.399258 0.000000 2.904851 4.985690 2.893811 4.566946 7.657809 6.688512 5.232875 6.274118 6.223617 7.149574 7.133807 9.349420 8.295409 8.357894 9.345892 5.876385 6.589121 10.643575 3.443818 2.168659 3.918293 3.429572 1.092813 2.174953 8.483852 8.632897 10.286364 5.511190 6.041085 6.573135 10.691118 11.498230 10.933582 5.010691 0.000000 C15H11Cl3N2O4 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 0 378.5304999999998 AuxInfo=1/0/N:18,15,14,13,23,21,16,12,24,22,20,10,11,19,17,3,2,1,8,9,5,6,7,4/E:(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:35ClClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s9s10;;s11s12;s10;s12s14;s4;s5s8s16;s12;s4;s1s19;s19;s2s21;s20;s3s22s23;s13;s14;s15;s8;s16;s16;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474861 0.1053888 0.0996312 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= 15931 NPrTT= 79935 LenC2= 12849 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 261 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2366.69671170288 -2366.74556634085 -0.048854637967 -2364.43578024884 2.309786092003 -2366.85381662107 -2.418036372223 -2366.65705026630 0.196766354763 -2367.16684808490 -0.509797818596 -2367.18122670758 -0.014378622681 -2367.21289625900 -0.031669551421 -2367.21516231376 -0.002266054756 -2367.21541368708 -0.000251373325 -2367.21543431556 -0.000020628474 -2367.21544003070 -0.000005715146 -2367.21568981932 -0.000249788620 -2367.21568586560 0.000003953717 -2367.21569265011 -0.000006784509 -2367.21569441244 -0.000001762332 -2367.21569483497 -0.000000422521 -2367.21569498749 -0.000000152522 -2367.21569499154 -0.000000004055 -2367.21569499170 -0.000000000159 -2367.21569499174 -0.000000000040 -2367.21569499182 -0.000000000077 -2367.21569499 22 2.358875617310e+03 -1.042592909153e+04 3.278768192872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267904 IEndB= 267904 NGot= 402653184 MDV= 402484003 LenX= 402484003 LenY= 402401766 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.19D+02 1.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.64D+02 5.66D+00. 105 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.69D+00 2.11D-01. 105 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.71D-03 4.93D-03. 98 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 8.39D-07 6.34D-05. 25 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.01D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.16D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 546 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.285 -21.213 230.629 1.228 -18.535 215.283 415.814 -59.095 505.508 -5.526 -91.760 497.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5175.900S 2018-04-22T20:30:01.000+02:00 -100.72384 -100.72163 -100.71755 -18.83385 -18.81344 -18.81331 -18.77591 -14.22526 -14.06820 -10.04088 -10.00847 -10.00278 -9.99718 -9.99449 -9.99284 -9.99223 -9.98975 -9.95021 -9.94982 -9.94961 -9.94286 -9.94235 -9.93544 -9.91507 -9.20274 -9.20051 -9.19632 -7.02895 -7.02677 -7.02265 -7.01464 -7.01404 -7.01234 -7.01183 -7.00823 -7.00752 -1.12133 -1.01461 -0.98591 -0.96526 -0.89794 -0.85344 -0.82291 -0.81460 -0.79407 -0.76558 -0.76168 -0.73689 -0.71613 -0.69856 -0.67023 -0.66056 -0.65114 -0.60493 -0.59464 -0.56951 -0.56085 -0.55230 -0.51888 -0.50970 -0.49111 -0.48853 -0.48147 -0.47132 -0.46280 -0.45247 -0.44862 -0.43420 -0.42979 -0.42731 -0.41291 -0.41240 -0.40411 -0.40034 -0.39168 -0.38776 -0.38031 -0.37026 -0.36699 -0.35646 -0.35428 -0.34640 -0.34067 -0.32582 -0.32193 -0.30579 -0.29936 -0.29531 -0.28063 -0.27932 -0.27674 -0.27552 -0.27312 -0.26773 -0.25491 -0.24626 -0.23782 -0.23071 -0.21808 -0.15167 -0.08529 -0.07387 -0.06311 -0.06168 -0.06071 -0.03573 -0.02570 0.00014 0.02859 0.03872 0.06410 0.06764 0.07187 0.08158 0.08718 0.09871 0.11182 0.12165 0.12429 0.12887 0.13370 0.13943 0.14192 0.15040 0.15948 0.15971 0.16532 0.17457 0.17968 0.18558 0.19955 0.20200 0.21312 0.21482 0.22244 0.22535 0.23965 0.24393 0.24499 0.25534 0.26084 0.27318 0.28252 0.29050 0.29354 0.29949 0.30617 0.31126 0.31733 0.32598 0.32930 0.33112 0.33927 0.34185 0.34636 0.35705 0.35779 0.36097 0.36610 0.36888 0.37229 0.37805 0.38086 0.38645 0.38790 0.40029 0.40218 0.40748 0.41279 0.41930 0.42561 0.44327 0.46104 0.47565 0.47926 0.48691 0.49148 0.50285 0.50426 0.51755 0.53015 0.53584 0.56095 0.56370 0.57936 0.59089 0.59569 0.60294 0.60521 0.61970 0.63586 0.63693 0.64967 0.65621 0.66123 0.66989 0.68331 0.68949 0.69359 0.69841 0.70767 0.72187 0.73885 0.74594 0.75133 0.76373 0.77545 0.80310 0.82225 0.83506 0.85056 0.86135 0.87211 0.87275 0.89801 0.90199 0.90951 0.92402 0.93609 0.94758 0.95669 0.97391 0.97694 0.99324 1.01768 1.02162 1.04044 1.04749 1.05586 1.06519 1.09861 1.11111 1.13689 1.15791 1.17096 1.20404 1.22715 1.25563 1.27815 1.29361 1.30944 1.32385 1.37206 1.38913 1.41447 1.47116 1.57781 1.69311 1.75467 1.78739 5.84012 5.84171 5.86894 5.87719 5.88106 5.89877 5.90099 5.90663 5.94437 8.71517 8.84577 8.89710 22.20730 22.25695 22.39826 22.47785 22.52538 22.54322 22.55655 22.56211 22.60682 22.61969 22.63877 22.65523 22.67211 22.74991 22.75197 31.33236 31.49334 41.44318 41.52372 41.53350 41.54778 217.60656 217.75314 217.81238 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 Cl Cl Cl O O O O N N 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 0.010051 0.001287 0.004153 -0.262605 -0.238160 -0.190135 -0.245035 -0.449115 0.026208 0.354605 0.200762 0.501844 -0.558845 -0.310868 -0.358510 -0.450377 0.154584 -0.800939 0.557841 -0.347563 -0.263305 -0.104780 -0.182617 -0.121163 0.292991 0.318041 0.243929 0.404137 0.252114 0.279884 0.234778 0.237103 0.238084 0.285715 0.285904 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 20 21 22 23 24 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C 0.010051 0.001287 0.004153 -0.262605 -0.238160 -0.190135 -0.245035 -0.044978 0.026208 0.354605 0.200762 0.501844 -0.265854 0.007174 -0.114581 0.081621 0.154584 -0.090973 0.557841 -0.347563 0.022409 -0.104780 0.103288 -0.121163 0.00000 1.56136286e+00 -6.97397379e-01 5.13199532e-01 2.49285021e+02 -2.12128971e+01 2.30628948e+02 1.22781377e+00 -1.85352922e+01 2.15282927e+02 -6.5187 -3.1261 -0.6027 -0.0014 0.0004 0.0007 12.4206 15.0702 22.2354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3519 14.9294 22.1637 48.3755 53.2768 56.8203 62.2449 92.2318 98.2577 127.5044 153.4087 167.1260 181.7231 183.1274 193.8400 201.8274 218.1955 241.8772 285.6928 294.4626 318.4919 347.0023 357.4316 372.5728 392.1845 409.1288 430.0751 439.5496 445.0021 455.1121 495.4950 507.9342 535.5877 576.1516 604.7985 607.5731 649.8532 651.8014 664.4497 675.6151 688.4161 694.9527 728.4981 742.6848 832.0383 837.4578 853.7364 860.5010 863.2954 891.6062 921.3306 931.0087 948.7528 993.9615 1001.9319 1003.2896 1004.5636 1041.7538 1052.3732 1069.2470 1121.6347 1147.4954 1161.6024 1208.4418 1218.3888 1225.6795 1237.2367 1244.7715 1252.4963 1302.9154 1318.1715 1337.5092 1345.7560 1367.2817 1370.0534 1401.1560 1421.2082 1451.5211 1454.9400 1468.1590 1469.7135 1500.4232 1518.9952 1561.4754 1576.9451 1588.8402 1611.4910 1630.7143 2982.3077 3021.4341 3060.8375 3091.5550 3094.1558 3136.0470 3172.5739 3172.7377 3180.7179 3189.5059 3224.2437 12.4471 7.4260 12.2788 1.1800 4.8552 12.9803 10.4929 6.0228 10.5814 9.9285 6.0939 7.8516 12.8936 6.6164 6.1659 5.2226 5.3198 8.3608 6.7020 6.8051 13.5398 5.6465 6.4939 4.7724 9.4840 5.7080 4.0516 3.8284 4.7683 7.7063 8.3847 5.6387 3.3396 4.1330 7.4918 6.0643 6.1985 5.8972 7.6118 6.1359 3.4524 6.6361 5.6283 9.2613 5.6697 1.5902 8.3338 1.3553 1.3850 5.1477 1.3390 4.7487 1.1741 6.1528 1.5718 1.3461 1.9848 5.2952 1.5496 2.9667 1.9100 1.9248 2.6444 2.4063 3.0868 1.9350 1.6164 1.2969 2.3712 2.0227 2.2663 2.9705 3.2263 3.9280 9.9640 1.2273 5.3706 2.8235 1.1026 1.1950 1.0468 2.7341 2.6359 8.6972 5.0253 6.8270 5.3985 6.7648 1.0377 1.0590 1.0976 1.1049 1.0989 1.0914 1.0919 1.0918 1.0933 1.0948 1.0795 0.0011 0.0010 0.0036 0.0016 0.0081 0.0247 0.0240 0.0302 0.0602 0.0951 0.0845 0.1292 0.2509 0.1307 0.1365 0.1253 0.1492 0.2882 0.3223 0.3477 0.8092 0.4006 0.4888 0.3903 0.8594 0.5629 0.4415 0.4358 0.5563 0.9404 1.2129 0.8571 0.5644 0.8083 1.6146 1.3189 1.5423 1.4761 1.9800 1.6502 0.9640 1.8883 1.7599 3.0098 2.3126 0.6571 3.5788 0.5913 0.6082 2.4111 0.6697 2.4251 0.6227 3.5815 0.9297 0.7983 1.1801 3.3858 1.0112 1.9984 1.4158 1.4933 2.1023 2.0704 2.6998 1.7127 1.4578 1.1839 2.1917 2.0231 2.3201 3.1310 3.4426 4.3265 11.0194 1.4197 6.3913 3.5049 1.3752 1.5176 1.3322 3.6266 3.5834 12.4939 7.3629 10.1541 8.2600 10.5988 5.4376 5.6959 6.0588 6.2219 6.1988 6.3238 6.4750 6.4755 6.5166 6.5620 6.6120 0.0093 0.7808 0.3022 1.0661 1.2942 2.1643 0.0963 1.1858 1.8324 1.0921 2.4495 0.9734 1.2146 4.7958 4.6441 0.1000 3.7790 12.9793 2.0517 2.3003 1.4093 0.8216 5.1485 0.4038 6.6029 0.5439 0.2954 13.5780 0.2494 16.9477 8.5162 7.9238 16.9572 4.2383 0.2245 1.7277 42.8061 27.9125 5.2675 1.2819 1.3725 22.8565 2.9234 9.6794 16.9157 16.5512 11.8239 43.3046 35.9991 2.8326 1.3274 8.2123 103.9710 33.5563 3.5984 9.5154 18.2389 117.9505 12.4321 5.7724 67.6845 143.6990 63.3858 80.1325 38.1755 57.0986 109.5098 9.3343 25.8210 19.5114 61.3191 203.8044 177.2498 159.2310 6.6179 6.9640 11.2629 272.2676 29.6161 24.2626 14.2071 36.9345 397.1582 3.1916 211.4495 107.2693 94.5993 17.4086 27.1496 16.2650 15.1326 5.8460 12.1869 12.4294 2.9832 0.9914 1.3507 8.7062 115.7630 17 17 17 8 8 8 8 7 7 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 -0.04 0.05 0.12 0.20 0.03 -0.10 0.23 0.03 -0.12 -0.02 0.04 0.10 0.04 0.09 0.12 -0.28 -0.22 -0.12 -0.15 -0.09 -0.01 -0.04 0.03 0.06 -0.19 -0.13 -0.05 -0.06 0.00 0.03 -0.14 -0.08 -0.02 -0.13 -0.07 -0.04 -0.17 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