Gaussian 09 GINC-KIMIK2020 CBGUSER 000201180 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 267.64829999999984 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12762.inp" -scrdir="/scratch/" chk=000201180.chk nprocshared=4 mem=7GB #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 000201180 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 26 5 10 27 5 11 21 6 7 9 8 22 23 24 25 10 12 13 14 15 16 28 17 29 18 30 19 31 17 32 33 20 34 20 35 1.7273 1.506 1.4971 1.0259 1.4109 1.4065 1.0008 1.5008 1.5187 1.1273 1.3888 1.4834 1.4393 1.5448 1.107 1.1124 1.1116 1.112 1.4399 1.4066 1.4095 1.4018 1.4042 1.3846 1.0873 1.3837 1.0843 1.3982 1.0893 1.3962 1.0946 1.4196 1.0878 1.0893 1.396 1.0892 1.3972 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 10 2 2 2 5 5 11 3 3 4 5 5 7 6 6 6 8 8 22 2 2 2 7 7 24 6 6 10 3 3 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 1 1 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 8 26 26 10 27 27 5 11 21 11 21 21 4 6 6 7 9 9 8 22 23 22 23 23 7 24 25 24 25 25 10 12 12 9 13 13 14 15 15 16 28 28 17 29 29 18 30 30 19 31 31 17 32 32 16 33 33 20 34 34 20 35 35 18 19 19 113.2806 108.9204 109.8458 107.6721 125.6013 126.3421 108.4718 107.9493 111.4556 111.4655 107.7817 109.7374 124.9133 109.8674 125.1616 122.1395 107.6206 130.2184 110.1279 111.3185 109.0707 110.008 109.7494 106.4901 110.6451 112.8174 107.0541 109.3541 109.5303 107.3243 106.7145 134.2487 119.0367 108.1117 130.0076 121.8761 119.8816 120.034 120.0816 118.8303 119.7669 121.4028 117.2047 120.9778 121.8175 120.2234 120.4798 119.2963 120.2551 119.1915 120.552 121.393 120.0901 118.5169 121.6591 119.8274 118.5135 118.656 120.6785 120.6652 118.6349 120.6936 120.6715 118.8885 118.9629 122.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 26 26 26 4 4 4 26 26 26 10 10 27 27 5 5 27 27 2 2 11 11 21 21 2 2 5 5 21 21 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 10 10 3 3 9 9 4 4 15 15 4 4 14 14 9 9 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 11 21 5 11 21 7 24 25 7 24 25 4 6 4 6 9 13 9 13 3 6 3 6 3 6 14 15 14 15 14 15 7 9 7 9 8 22 23 8 22 23 10 12 10 12 2 24 25 2 24 25 2 24 25 3 13 3 13 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 17 32 17 32 16 33 16 33 20 34 20 34 20 35 20 35 13 33 13 33 1 19 1 19 1 18 1 18 -46.377 -167.2923 72.1283 -168.9364 70.1483 -50.4311 64.9274 -57.9423 -175.7807 -173.0281 64.1022 -53.7362 -178.4686 -1.1161 8.295 -174.3526 1.1854 -179.6021 174.3579 -6.4297 -166.681 16.3651 -47.9639 135.0822 72.5132 -104.4407 -129.8101 50.7981 111.1611 -68.2306 -8.1608 172.4474 179.0644 0.5929 -3.5912 177.9372 18.6351 140.925 -101.8615 -163.2728 -40.9829 76.2306 0.1456 -179.854 -178.1594 1.841 -47.3929 77.4672 -165.1794 -170.4533 -45.5933 71.7601 72.6944 -162.4456 -45.0922 -0.8263 179.8841 179.1734 -0.1162 -179.9188 0.0157 0.0816 -179.9839 -179.0589 1.0035 0.0597 -179.878 -179.1827 1.0607 0.2088 -179.5478 179.292 -1.138 -0.0985 179.4715 0.0034 179.9409 -179.93 0.0075 0.0284 -179.9244 179.9655 0.0127 -0.1366 -179.9427 179.6229 -0.1832 -0.0798 179.8865 -179.6439 0.3224 -0.0615 179.8919 -180.0 -0.0466 179.9593 -0.0459 -0.2345 179.7602 -179.8513 0.1539 0.1823 -179.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 11935 NPrTT= 60495 LenC2= 10484 LenP2D= 34044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00571 0.00734 0.00838 0.01282 0.01433 0.01530 0.01596 0.01677 0.01744 0.01751 0.01978 0.02035 0.02059 0.02074 0.02086 0.02096 0.02112 0.02123 0.02127 0.02132 0.02133 0.02144 0.02153 0.02188 0.02479 0.03716 0.04379 0.05170 0.05524 0.05704 0.06107 0.06998 0.08327 0.08858 0.08901 0.10024 0.12092 0.14122 0.15568 0.15819 0.15983 0.15999 0.16000 0.16000 0.16001 0.16008 0.16099 0.17710 0.19409 0.21049 0.21998 0.22014 0.22641 0.23083 0.23479 0.24233 0.24565 0.24826 0.25001 0.25019 0.26257 0.27464 0.28540 0.30826 0.30895 0.31588 0.32181 0.32370 0.32396 0.32570 0.32929 0.33495 0.34320 0.34857 0.34901 0.34906 0.35021 0.35090 0.35195 0.35281 0.35676 0.37695 0.41278 0.41546 0.41757 0.41830 0.42346 0.42637 0.43399 0.44139 0.45094 0.45301 0.46178 0.46384 0.47058 0.47129 0.47891 0.50949 RFO step: Lambda=-5.84199082D-07. 1 2 3 0.00156728 0.00000174 0.00000000 0.00000305 0.00000292 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.45289 2.80755 2.80654 1.94085 2.65237 2.64877 1.92421 2.86177 2.89402 2.12232 2.63089 2.85158 2.74071 2.92723 2.09357 2.09403 2.11263 2.08768 2.72906 2.68312 2.66648 2.67399 2.67969 2.66298 2.07122 2.66626 2.07090 2.67532 2.07347 2.66506 2.06876 2.69521 2.07079 2.07073 2.65771 2.06665 2.66551 2.06705 2.00427 1.94367 1.97453 1.89947 2.18011 2.19813 1.86142 1.92960 1.95407 1.96394 1.88424 1.87146 2.16781 1.91682 2.19822 2.12493 1.86656 2.29169 1.89939 1.94290 1.93183 1.90880 1.91005 1.87055 1.92428 1.95611 1.88333 1.89530 1.92420 1.88022 1.86934 2.33888 2.07496 1.87250 2.27631 2.13437 2.10783 2.09611 2.07909 2.07737 2.10446 2.10135 2.05134 2.12326 2.10859 2.11128 2.09144 2.08038 2.10785 2.07055 2.10473 2.11364 2.08990 2.07964 2.11468 2.08451 2.08399 2.06686 2.11245 2.10385 2.07181 2.11142 2.09995 2.07708 2.07663 2.12946 -0.82960 -2.96993 1.22778 -3.10259 1.04028 -1.04520 1.18715 -0.92630 -2.99364 -2.83821 1.33153 -0.73581 -3.12856 -0.01304 0.11982 -3.04784 0.00933 -3.13110 3.04274 -0.09768 -2.91773 0.25416 -0.79910 2.37279 1.26265 -1.84865 -2.31100 0.85000 1.89290 -1.22928 -0.17636 2.98464 -3.13307 0.01120 -0.01811 3.12616 0.29975 2.40475 -1.79991 -2.84526 -0.74026 1.33826 -0.00529 3.13941 3.13934 0.00086 -0.82861 1.32073 -2.90628 -2.95449 -0.80514 1.25103 1.28446 -2.84938 -0.79321 -0.00247 3.13807 3.13657 -0.00607 -3.14048 -0.00190 0.00451 -3.14010 -3.13952 0.00162 0.00340 -3.13866 -3.11785 0.03770 0.00452 -3.12312 3.12032 -0.03193 -0.00218 3.12875 -0.00059 3.14039 -3.13918 0.00181 0.00070 3.14108 -3.14043 -0.00006 -0.00255 -3.13653 3.12517 -0.00881 -0.00203 3.14121 -3.13275 0.01048 -0.00212 3.14069 3.14008 -0.00030 -3.13758 -0.00183 -0.00356 3.13220 3.13985 0.00410 -0.00337 -3.13913 -0.00028 -0.00006 -0.00003 0.00006 -0.00002 -0.00001 0.00005 -0.00001 0.00019 -0.00005 -0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00006 0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00007 0.00001 0.00002 0.00008 0.00005 0.00008 0.00004 0.00007 -0.00006 0.00000 0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00008 -0.00002 -0.00005 0.00008 -0.00003 -0.00005 0.00007 0.00007 -0.00015 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 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0.00019 -0.00005 -0.00013 0.00017 0.00015 -0.00032 0.00109 0.00113 0.00139 -0.00053 -0.00050 -0.00024 -0.00022 0.00015 -0.00006 0.00122 0.00159 0.00138 0.00031 0.00089 -0.00015 0.00042 -0.00087 -0.00036 -0.00039 0.00012 -0.00076 -0.00142 -0.00076 -0.00142 -0.00110 -0.00176 -0.00191 -0.00083 -0.00179 -0.00070 -0.00178 -0.00070 -0.00023 -0.00052 0.00035 0.00006 0.00068 0.00068 0.00063 0.00105 0.00105 0.00100 -0.00002 0.00030 -0.00035 -0.00003 -0.00040 -0.00053 -0.00056 -0.00028 -0.00040 -0.00043 -0.00035 -0.00048 -0.00051 0.00055 0.00009 0.00028 -0.00018 -0.00038 -0.00026 -0.00003 0.00009 -0.00028 -0.00034 0.00030 0.00024 0.00067 0.00116 -0.00040 0.00009 -0.00068 -0.00086 0.00038 0.00020 0.00010 0.00003 -0.00002 -0.00009 -0.00022 -0.00008 -0.00016 -0.00002 0.00027 0.00019 -0.00022 -0.00029 -0.00024 0.00014 -0.00005 0.00033 0.00003 -0.00012 0.00009 -0.00005 -0.00041 -0.00012 -0.00034 -0.00005 0.00040 0.00011 0.00002 -0.00027 -0.00116 -0.00031 -0.00023 0.00005 0.00000 0.00001 0.00003 -0.00002 0.00066 -0.00012 -0.00007 -0.00021 0.00011 -0.00005 -0.00002 0.00008 -0.00004 0.00012 -0.00019 0.00009 0.00013 0.00004 -0.00010 -0.00007 0.00005 -0.00013 0.00005 -0.00005 0.00002 -0.00002 -0.00005 0.00016 0.00000 0.00004 0.00015 0.00010 0.00013 0.00009 0.00107 -0.00027 0.00013 0.00012 0.00009 -0.00013 0.00009 -0.00005 0.00030 -0.00021 0.00021 -0.00032 0.00007 -0.00015 0.00010 0.00005 0.00010 -0.00015 0.00005 0.00001 0.00005 0.00003 0.00008 -0.00022 -0.00006 0.00029 -0.00001 -0.00007 -0.00006 -0.00010 -0.00004 0.00005 -0.00001 -0.00001 -0.00005 0.00006 -0.00004 0.00012 -0.00010 0.00000 -0.00022 0.00022 -0.00004 -0.00019 0.00023 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00021 -0.00020 0.00001 0.00020 -0.00021 0.00032 -0.00008 -0.00025 0.00033 -0.00014 -0.00019 0.00028 0.00027 -0.00055 0.00185 0.00208 0.00232 0.00095 0.00118 0.00143 -0.00118 -0.00125 -0.00129 -0.00046 -0.00052 -0.00057 0.00065 0.00163 -0.00009 0.00090 -0.00110 -0.00076 -0.00034 0.00000 -0.00045 -0.00159 -0.00058 -0.00172 -0.00097 -0.00211 -0.00143 -0.00057 -0.00137 -0.00051 -0.00130 -0.00044 -0.00100 -0.00146 0.00001 -0.00046 0.00095 0.00103 0.00080 0.00154 0.00162 0.00139 0.00076 0.00081 0.00023 0.00029 -0.00012 0.00016 -0.00003 -0.00018 0.00009 -0.00010 0.00002 0.00029 0.00010 0.00021 -0.00010 0.00016 -0.00015 -0.00006 -0.00007 0.00000 -0.00001 -0.00016 -0.00016 0.00023 0.00023 0.00062 0.00098 -0.00023 0.00013 -0.00063 -0.00079 0.00021 0.00006 0.00004 -0.00008 0.00006 -0.00007 -0.00018 0.00000 -0.00018 -0.00001 0.00018 0.00012 -0.00018 -0.00024 -0.00014 0.00007 0.00001 0.00023 0.00005 -0.00013 0.00017 0.00000 -0.00030 -0.00010 -0.00024 -0.00004 0.00028 0.00009 0.00007 -0.00013 3.45173 2.80724 2.80632 1.94090 2.65237 2.64878 1.92424 2.86175 2.89468 2.12219 2.63082 2.85137 2.74083 2.92718 2.09355 2.09411 2.11259 2.08781 2.72887 2.68322 2.66661 2.67403 2.67959 2.66291 2.07126 2.66613 2.07095 2.67527 2.07348 2.66504 2.06870 2.69537 2.07079 2.07077 2.65786 2.06675 2.66564 2.06714 2.00534 1.94340 1.97467 1.89958 2.18020 2.19800 1.86151 1.92955 1.95437 1.96374 1.88445 1.87113 2.16788 1.91668 2.19832 2.12498 1.86666 2.29154 1.89944 1.94291 1.93188 1.90883 1.91012 1.87033 1.92422 1.95640 1.88333 1.89524 1.92415 1.88013 1.86930 2.33893 2.07495 1.87249 2.27626 2.13443 2.10779 2.09623 2.07899 2.07737 2.10424 2.10158 2.05130 2.12307 2.10882 2.11127 2.09142 2.08040 2.10785 2.07053 2.10475 2.11362 2.09012 2.07945 2.11469 2.08471 2.08379 2.06718 2.11237 2.10360 2.07214 2.11128 2.09977 2.07736 2.07690 2.12891 -0.82775 -2.96785 1.23010 -3.10163 1.04146 -1.04378 1.18596 -0.92754 -2.99493 -2.83867 1.33101 -0.73638 -3.12792 -0.01141 0.11974 -3.04694 0.00822 -3.13186 3.04240 -0.09768 -2.91818 0.25257 -0.79968 2.37107 1.26168 -1.85076 -2.31243 0.84943 1.89152 -1.22979 -0.17767 2.98420 -3.13407 0.00974 -0.01811 3.12571 0.30071 2.40578 -1.79912 -2.84372 -0.73864 1.33965 -0.00453 3.14022 3.13957 0.00115 -0.82873 1.32089 -2.90631 -2.95467 -0.80505 1.25093 1.28448 -2.84909 -0.79310 -0.00226 3.13797 3.13674 -0.00622 -3.14054 -0.00198 0.00451 -3.14011 -3.13967 0.00146 0.00363 -3.13842 -3.11723 0.03868 0.00428 -3.12299 3.11969 -0.03272 -0.00196 3.12882 -0.00055 3.14031 -3.13912 0.00174 0.00052 3.14107 -3.14062 -0.00006 -0.00237 -3.13642 3.12499 -0.00906 -0.00217 3.14128 -3.13274 0.01071 -0.00207 3.14056 3.14025 -0.00030 -3.13788 -0.00193 -0.00380 3.13215 3.14013 0.00418 -0.00331 -3.13926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000036 0.007536 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.419318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 26 5 10 27 5 11 21 6 7 9 8 22 23 24 25 10 12 13 14 15 16 28 17 29 18 30 19 31 17 32 33 20 34 20 35 1.8272 1.4857 1.4852 1.0271 1.4036 1.4017 1.0182 1.5144 1.5315 1.1231 1.3922 1.509 1.4503 1.549 1.1079 1.1081 1.118 1.1048 1.4442 1.4198 1.411 1.415 1.418 1.4092 1.096 1.4109 1.0959 1.4157 1.0972 1.4103 1.0947 1.4262 1.0958 1.0958 1.4064 1.0936 1.4105 1.0938 -DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 8 5 5 10 2 2 2 5 5 11 3 3 4 5 5 7 6 6 6 8 8 22 2 2 2 7 7 24 6 6 10 3 3 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 1 1 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 8 26 26 10 27 27 5 11 21 11 21 21 4 6 6 7 9 9 8 22 23 22 23 23 7 24 25 24 25 25 10 12 12 9 13 13 14 15 15 16 28 28 17 29 29 18 30 30 19 31 31 17 32 32 16 33 33 20 34 34 20 35 35 18 19 19 114.8365 111.3641 113.1324 108.8315 124.9111 125.9438 106.6514 110.558 111.9601 112.5257 107.9592 107.2266 124.2065 109.8259 125.9489 121.7498 106.9459 131.3041 108.827 111.32 110.6858 109.366 109.4377 107.1748 110.2534 112.0771 107.907 108.593 110.2487 107.7288 107.105 134.0082 118.8865 107.2866 130.423 122.2904 120.7697 120.098 119.1231 119.0244 120.5766 120.3987 117.533 121.6536 120.8134 120.9676 119.8308 119.1968 120.7709 118.634 120.5922 121.1024 119.7427 119.1549 121.1624 119.4335 119.404 118.4225 121.0343 120.5418 118.7058 120.9756 120.3185 119.0078 118.9821 122.0093 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 8 8 8 26 26 26 4 4 4 26 26 26 10 10 27 27 5 5 27 27 2 2 11 11 21 21 2 2 5 5 21 21 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 10 10 3 3 9 9 4 4 15 15 4 4 14 14 9 9 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 11 21 5 11 21 7 24 25 7 24 25 4 6 4 6 9 13 9 13 3 6 3 6 3 6 14 15 14 15 14 15 7 9 7 9 8 22 23 8 22 23 10 12 10 12 2 24 25 2 24 25 2 24 25 3 13 3 13 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 17 32 17 32 16 33 16 33 20 34 20 34 20 35 20 35 13 33 13 33 1 19 1 19 1 18 1 -47.5328 -170.1642 70.3466 -177.7652 59.6034 -59.8857 68.0184 -53.0729 -171.523 -162.6176 76.2911 -42.159 -179.2534 -0.7472 6.8654 -174.6284 0.5343 -179.3987 174.3362 -5.5968 -167.1737 14.5622 -45.7849 135.951 72.3444 -105.9197 -132.4108 48.7015 108.455 -70.4327 -10.105 171.0073 -179.5119 0.6419 -1.0379 179.1159 17.1747 137.782 -103.1275 -163.0212 -42.4138 76.6767 -0.3031 179.8749 179.8709 0.049 -47.4761 75.6725 -166.5176 -169.2796 -46.131 71.679 73.5942 -163.2572 -45.4473 -0.1413 179.7984 179.7124 -0.3479 -179.9362 -0.1091 0.2582 -179.9147 -179.881 0.0926 0.1947 -179.8317 -178.6397 2.1601 0.2587 -178.9415 178.7813 -1.8296 -0.1247 179.2644 -0.034 179.9312 -179.8615 0.1037 0.0402 179.9705 -179.9336 -0.0033 -0.1459 -179.7102 179.0593 -0.505 -0.1164 179.9778 -179.4936 0.6007 -0.1214 179.9483 179.9132 -0.0171 -179.7703 -0.1049 -0.2038 179.4616 179.9003 0.2348 -0.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.64829999999984 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.845714 0.000000 6.779936 3.747506 0.000000 6.171742 1.485690 2.579389 0.000000 6.877123 2.406250 1.403575 1.514382 0.000000 8.045683 2.791817 2.287742 2.589796 1.392207 0.000000 8.729378 2.489566 3.723737 3.075909 2.535006 1.508991 0.000000 8.303534 1.485158 4.167215 2.503308 2.783909 2.487002 1.549024 0.000000 8.642953 4.208482 2.292002 3.760374 2.284451 1.450323 2.696217 3.897473 0.000000 7.910620 4.637011 1.401671 3.739132 2.281397 2.328327 3.816110 4.705054 1.444156 0.000000 4.640504 2.480031 3.067773 1.531450 2.532914 3.752361 4.353815 3.832653 4.712161 4.369550 0.000000 9.903536 5.408188 3.626196 5.135198 3.690072 2.642114 3.434635 4.854821 1.419847 2.466299 6.102820 0.000000 8.561251 6.038851 2.553555 5.074919 3.666557 3.679582 5.121678 6.096742 2.500761 1.411040 5.537355 2.884292 0.000000 4.108741 3.661528 3.712591 2.562198 3.542867 4.889055 5.600020 4.966822 5.712408 5.103435 1.415016 7.126140 6.099823 0.000000 4.108441 2.971321 3.702955 2.556213 3.206263 4.156578 4.647618 4.339618 5.037239 4.791496 1.418030 6.315281 5.888864 2.442579 0.000000 10.422747 6.631550 4.181698 6.157848 4.650472 3.854437 4.817713 6.192720 2.437892 2.801390 6.971663 1.409188 2.471332 7.857940 7.169060 0.000000 9.816802 6.895447 3.769291 6.133122 4.641192 4.254243 5.508850 6.713914 2.834900 2.412950 6.734065 2.469095 1.410923 7.418553 6.986904 1.426243 0.000000 2.794436 4.832540 4.734678 3.868586 4.745875 6.072708 6.809546 6.225317 6.794404 6.066515 2.463350 8.177578 6.906108 1.415716 2.833730 8.808020 8.252009 0.000000 2.797461 4.321671 4.723521 3.858490 4.492910 5.489856 6.037791 5.726496 6.228403 5.801151 2.458858 7.471530 6.716872 2.828322 1.410288 8.191041 7.860739 2.463851 0.000000 1.827189 5.069694 5.139972 4.344574 5.104210 6.296466 6.966144 6.515631 6.991435 6.348124 2.813321 8.305099 7.165430 2.424372 2.426813 8.935196 8.432892 1.406400 1.410526 0.000000 6.598727 2.171758 2.959329 1.123082 2.145577 3.200592 3.669798 2.890584 4.278561 4.150549 2.150669 5.636837 5.413343 2.599706 3.447753 6.605061 6.512210 4.012636 4.606806 4.803693 0.000000 9.810064 3.435541 4.399607 3.994018 3.356959 2.172570 1.107870 2.182884 2.970432 4.251532 5.367851 3.331578 5.432287 6.544907 5.743643 4.718880 5.601080 7.807033 7.136985 8.034580 4.393292 0.000000 8.714376 2.850442 4.285758 3.640918 3.156979 2.164789 1.108114 2.183993 3.147653 4.303623 4.663977 3.697248 5.543656 6.020477 4.621238 5.062003 5.835896 7.095812 5.938289 7.033832 4.434069 1.783342 0.000000 8.809828 2.168780 4.307371 2.758713 3.044747 2.852622 2.180276 1.117955 4.136886 4.855975 4.223439 5.080903 6.202345 5.134195 5.014929 6.360032 6.834558 6.488724 6.387664 6.995851 2.701508 2.417852 3.083415 0.000000 8.836278 2.105978 5.232075 3.423988 3.838416 3.441179 2.191917 1.104754 4.810371 5.727269 4.585590 5.618530 7.108620 5.730308 4.919130 7.002761 7.643139 6.913293 6.244801 7.105777 3.809337 2.601899 2.436626 1.795129 0.000000 6.725554 1.027055 4.597108 2.091377 3.324861 3.811201 3.391718 2.111639 5.228090 5.593576 2.707698 6.429661 6.984672 3.673429 3.198517 7.655243 7.892083 4.751999 4.385057 5.018181 2.489516 4.251944 3.681379 2.613855 2.343199 0.000000 6.125070 4.230328 1.018248 2.870823 2.154696 3.261038 4.637636 4.886172 3.277352 2.162655 2.916634 4.557313 2.926460 3.202394 3.619521 4.944541 4.290930 4.070722 4.406504 4.575646 3.112383 5.362858 5.173332 4.989383 5.941614 4.942517 0.000000 10.584637 5.568587 4.483003 5.576347 4.258399 2.986680 3.280296 4.784347 2.191011 3.468648 6.651976 1.096041 3.980275 7.775549 6.808651 2.179501 3.462231 8.870732 8.024959 8.955317 6.100409 2.922439 3.410406 5.049771 5.372575 6.560680 5.462963 0.000000 8.266697 6.606614 2.898125 5.472725 4.217423 4.519885 6.010246 6.838525 3.498962 2.194297 5.709559 3.980151 1.095874 6.041183 6.094115 3.466754 2.185337 6.697755 6.744758 7.006836 5.727124 6.395647 6.451467 6.906849 7.885000 7.487680 2.885886 5.076110 0.000000 4.967724 3.957944 3.858807 2.768654 3.737606 5.087294 5.809443 5.082880 5.889609 5.248853 2.179641 7.301254 6.216282 1.097230 3.438885 8.012559 7.546625 2.173400 3.925456 3.417994 2.338661 6.638699 6.402398 5.007599 5.893967 3.941806 3.333586 7.962765 6.125048 0.000000 4.978782 2.720602 3.821418 2.735219 3.126155 3.730168 4.025661 3.908878 4.645044 4.676831 2.167278 5.804467 5.826020 3.427873 1.094738 6.748661 6.757360 3.928316 2.181472 3.427226 3.798490 5.131296 3.789130 4.765073 4.382778 3.103007 4.004075 6.171055 6.202305 4.334375 0.000000 11.441802 7.565596 5.276543 7.188605 5.692779 4.789366 5.573397 7.013742 3.433341 3.896974 8.031824 2.172279 3.452738 8.946149 8.178823 1.095813 2.181232 9.890572 9.193401 9.980366 7.637949 5.328591 5.735292 7.179210 7.742652 8.589824 6.035742 2.507448 4.357702 9.102183 7.694856 0.000000 10.459401 7.966508 4.699664 7.149885 5.678109 5.348276 6.599108 7.807229 3.930486 3.410760 7.666842 3.452357 2.170476 8.261264 7.896218 2.183925 1.095786 9.009890 8.671968 9.181278 7.495411 6.657909 6.902894 7.904813 8.737922 8.955685 5.083704 4.354643 2.510795 8.373998 7.706620 2.498086 0.000000 2.922787 5.770208 5.492210 4.750855 5.623399 6.987779 7.765714 7.127789 7.654816 6.823064 3.457668 9.039777 7.559429 2.190131 3.927297 9.598671 8.943310 1.093622 3.451639 2.176501 4.700417 8.725830 8.117761 7.282208 7.826187 5.627500 4.721294 9.777368 7.229605 2.514876 5.021893 10.687520 9.638783 0.000000 2.922199 5.009502 5.475159 4.739723 5.245906 6.080103 6.547100 6.352316 6.753051 6.402468 3.454349 7.888884 7.250585 3.922099 2.184786 8.580319 8.296587 3.449660 1.093837 2.178022 5.582823 7.650795 6.271252 7.127844 6.768302 5.080694 5.225100 8.391045 7.303586 5.019205 2.530420 9.525737 9.073202 4.347162 0.000000 0.5549519 0.1610236 0.1354292 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= 227 227 227 227 227 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 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= 11935 NPrTT= 60495 LenC2= 10455 LenP2D= 33871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.93107689000 -1225.00637799715 -0.075301107152 -1225.19572719631 -0.189349199161 -1225.20633164759 -0.010604451275 -1225.24958164867 -0.043250001081 -1225.25157986916 -0.001998220485 -1225.25176911663 -0.000189247470 -1225.25180439639 -0.000035279765 -1225.25180811421 -0.000003717818 -1225.25181555810 -0.000007443889 -1225.25181564215 -0.000000084052 -1225.25181577725 -0.000000135105 -1225.25181597972 -0.000000202467 -1225.25181598690 -0.000000007179 -1225.25181598749 -0.000000000589 -1225.25181598760 -0.000000000114 -1225.25181598761 -0.000000000008 -1225.25181599 17 1.220729361332e+03 -5.946299066076e+03 1.962976457061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76910719e-02 4.99853531e-01 7.79469515e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036825096 -0.023641111 -0.013838103 0.014243028 -0.003958434 0.006108195 0.015021433 0.018211771 -0.009542522 -0.003054765 0.006993832 -0.000865639 0.005483648 -0.001467850 0.000407067 -0.002322799 -0.007331333 0.003582842 0.000393928 0.010760732 -0.007552990 -0.002745447 0.006242479 -0.007278886 -0.010899826 -0.005158828 0.004173815 -0.003813903 -0.002448103 0.003921557 0.006344144 0.004553982 0.010148977 -0.003540377 0.012947685 -0.001377943 -0.017598351 0.004632589 0.005711483 0.001204608 -0.000269713 0.003716494 0.006118369 0.003926759 -0.007327560 0.010589046 -0.010812948 -0.001832478 0.017185143 -0.004055717 -0.006163711 -0.003690483 -0.003057796 0.005800324 0.002775459 0.002399868 -0.006713213 0.016500198 0.010349923 0.008152579 -0.002742992 -0.001269600 -0.003751405 -0.000306266 0.001407324 0.000940977 -0.000353588 0.002470690 0.001987507 0.000873716 -0.001420509 0.003305244 0.000564656 -0.003087427 0.001987263 -0.005248996 0.001101543 -0.001166649 -0.010601024 -0.010558702 0.004971820 0.003664124 0.004453581 -0.002404815 -0.002219775 -0.007257896 0.002462358 0.001653814 0.001317368 0.004674858 0.000026921 0.000587361 0.000977724 0.005193639 0.000193554 -0.001992537 0.002159322 -0.004093566 0.000022021 -0.002723282 -0.001801699 0.001366099 -0.001308227 -0.000859810 -0.002610755 0.036825096 0.007663954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.26145385070 -1225.26154716130 -0.000093310602 -1225.26154522970 0.000001931603 -1225.26154818351 -0.000002953808 -1225.26151326862 0.000034914886 -1225.26151329822 -0.000000029600 -1225.26151340429 -0.000000106073 -1225.26151367454 -0.000000270243 -1225.26151368320 -0.000000008663 -1225.26151368362 -0.000000000419 -1225.26151368371 -0.000000000091 -1225.26151368372 -0.000000000010 -1225.26151368 12 1.220029173510e+03 -5.914949365256e+03 1.947679330504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -100.705096 -14.036774 -13.991857 -9.973263 -9.954177 -9.932355 -9.931939 -9.928673 -9.927892 -9.926895 -9.926099 -9.925408 -9.918941 -9.899899 -9.898361 -9.897282 -9.894648 -9.894595 -9.893126 -9.890826 -9.184098 -7.009819 -6.996174 -6.995808 -0.894732 -0.840098 -0.813237 -0.768131 -0.756038 -0.722019 -0.705760 -0.695702 -0.667966 -0.661885 -0.651886 -0.601610 -0.571540 -0.562894 -0.551174 -0.540104 -0.518476 -0.493913 -0.481125 -0.467126 -0.454491 -0.434739 -0.424339 -0.419496 -0.406998 -0.401794 -0.396076 -0.387261 -0.381836 -0.377793 -0.371475 -0.367729 -0.361559 -0.350521 -0.337903 -0.330423 -0.321147 -0.316726 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2.065854 2.701166 2.131806 1.757490 2.099221 2.065053 2.406696 1.948692 2.568088 2.844594 2.872861 2.774691 2.094852 2.324020 2.518608 2.297508 2.236609 2.702247 2.711955 2.718075 2.736680 2.538449 2.881672 2.349796 2.837528 2.335351 2.647645 2.721241 2.599529 2.671701 2.748034 2.831187 2.889570 3.000459 2.958437 2.939867 2.900172 2.974694 2.963198 2.968204 2.841499 3.121803 3.044518 3.232623 2.774347 2.883284 2.728043 2.703699 2.770793 2.699543 2.664959 2.765919 2.624504 3.015541 2.787663 3.046853 2.881299 3.043847 2.829455 2.943476 3.131847 2.896824 3.744995 3.604558 16.519380 16.515669 16.580399 34.856969 57.408274 57.407514 57.410770 57.408334 57.406276 57.407778 57.405271 57.408643 57.403097 57.395436 57.394800 57.396688 57.394383 57.394980 57.384934 57.388450 57.388394 80.072806 80.072115 561.913468 1.220029173510D+03 PT2042S Sat Nov 4 06:54:28 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.012782 -0.342953 -0.475447 -0.358508 0.182581 0.154845 -0.484805 -0.445829 0.170814 0.190211 0.511379 -0.427515 -0.377026 -0.495780 -0.328052 -0.258477 -0.221320 -0.204255 -0.219293 -0.166182 0.226404 0.209641 0.227884 0.196856 0.217353 0.265565 0.308062 0.236966 0.237462 0.251530 0.274199 0.222531 0.223402 0.255080 0.255459 0.00000 -9.93236 -9.93194 -9.92867 -9.92789 -9.92689 -9.92610 -9.92541 -9.91894 -9.89990 -9.89836 -9.89728 -9.89465 -9.89460 -9.89313 -9.89083 -9.18410 -7.00982 -6.99617 -6.99581 -0.89473 -0.84010 -0.81324 -0.76813 -0.75604 -0.72202 -0.70576 -0.69570 -0.66797 -0.66189 -0.65189 -0.60161 -0.57154 -0.56289 -0.55117 -0.54010 -0.51848 -0.49391 -0.48113 -0.46713 -0.45449 -0.43474 -0.42434 -0.41950 -0.40700 -0.40179 -0.39608 -0.38726 -0.38184 -0.37779 -0.37147 -0.36773 -0.36156 -0.35052 -0.33790 -0.33042 -0.32115 -0.31673 -0.31111 -0.29795 -0.29119 -0.28607 -0.28323 -0.27109 -0.24551 -0.23589 -0.22574 -0.19308 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-0.02852 0.01873 -0.00564 -0.01017 -0.02990 -0.01712 0.06625 0.04536 0.02579 -0.01377 0.00882 -0.04937 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 0.74383 1.22402 0.97456 1.01046 1.08745 0.92823 1.78931 1.79673 1.80150 0.22855 0.22818 0.22740 0.75014 0.84234 0.90750 0.71611 0.86599 0.93579 1.15935 0.83101 0.82830 0.79852 0.92765 0.90514 1.20986 0.11823 0.13476 0.45777 1.15910 0.83112 0.82104 0.75264 1.00150 0.98432 1.14041 0.19246 0.16837 0.42791 1.17430 0.81395 0.72166 0.69051 0.88523 0.81863 0.91362 0.07246 0.04309 0.17581 1.17432 0.81389 0.75145 0.36062 0.92262 0.80339 0.85399 -0.04930 0.00989 0.17983 1.17425 0.81390 0.73891 0.42198 0.88373 0.89899 0.84329 -0.04078 -0.06294 0.17979 1.17424 0.81418 0.72293 0.63987 0.89800 0.86878 0.91476 0.13761 0.11967 0.18187 1.17435 0.81425 0.73147 0.63593 0.80616 0.89183 0.92268 0.07651 0.16695 0.21726 1.17430 0.81383 0.74811 0.46183 0.91287 0.88756 0.82632 -0.04087 -0.12286 0.17388 1.17432 0.81392 0.75861 0.31150 0.81179 0.95323 0.82898 0.04814 -0.06886 0.16736 1.17440 0.81390 0.75325 0.41140 0.85545 0.81440 0.91537 -0.03731 0.12428 -0.30848 1.17437 0.81404 0.74872 0.55645 0.89457 0.92742 0.79369 0.10376 0.17024 0.23915 1.17433 0.81415 0.74486 0.53492 0.90182 0.91345 0.81682 0.07966 0.14795 0.24313 1.17439 0.81403 0.74983 0.57314 0.86272 0.81379 0.93678 0.14060 0.19995 0.21844 1.17439 0.81397 0.75431 0.55076 0.87118 0.80722 0.93192 0.13277 0.18285 0.12322 1.17440 0.81417 0.75150 0.52493 0.91157 0.89807 0.79790 0.17108 -0.02656 0.23751 1.17441 0.81418 0.75330 0.52928 0.89127 0.92085 0.79033 0.04522 0.09524 0.20909 1.17438 0.81409 0.75205 0.52228 0.87949 0.82792 0.91023 0.13762 0.19704 -0.00931 1.17438 0.81408 0.75235 0.53628 0.86499 0.81198 0.94064 0.04792 0.13605 0.13695 1.17452 0.81398 0.75136 0.65320 0.77942 0.80945 0.93783 0.05029 0.15580 -0.00978 0.51105 0.26900 0.51145 0.28094 0.51148 0.26107 0.51288 0.29289 0.51633 0.26594 0.50553 0.22455 0.49160 0.19577 0.51633 0.25259 0.51539 0.25423 0.51474 0.23855 0.50965 0.21357 0.51649 0.26537 0.51627 0.26416 0.51168 0.23246 0.51129 0.23330 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.058084 -0.370597 -0.478883 -0.309252 0.179296 0.148873 -0.471894 -0.437386 0.165041 0.201015 0.483367 -0.422402 -0.371084 -0.483681 -0.342591 -0.254561 -0.223166 -0.205775 -0.215619 -0.116074 0.219958 0.207613 0.227453 0.194232 0.217735 0.269916 0.312625 0.231079 0.230375 0.246703 0.276780 0.218142 0.219575 0.255861 0.255408 0.00000 -7.86396017e-02 6.24731973e-01 7.61837964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1999 1.5879 1.9364 2.5122 -135.7287 -113.6972 -119.6544 -2.6172 -7.2377 -2.8275 -12.7019 9.3296 3.3724 -2.6172 -7.2377 -2.8275 198.5523 50.1278 19.4756 60.7726 32.6451 5.1950 7.9701 12.5535 19.2634 3.5218 -8011.6118 -2010.5668 -569.8755 -395.7994 -243.1754 -352.6240 -107.6254 -17.0773 -106.1959 -1623.5946 -1357.4525 -473.0472 -70.3406 -34.5249 -59.3932 0 -1225.2615137 6.162E-9 8.46E-5 -9.4435803,6.9362975,2.5072828,-1.9458088,-5.3810527,-2.1021693 C01 [X(C17H15Cl1N2)] -0.0786396 0.624732 0.761838 @ 0.000228907 0.000142748 0.000076178 0.000174330 -0.000100445 0.000008465 0.000039732 0.000069396 -0.000108779 0.000150170 0.000128212 0.000109888 0.000009270 0.000062630 0.000109611 -0.000075709 0.000010677 -0.000079220 -0.000034119 -0.000050381 0.000015519 -0.000032632 0.000028130 0.000013375 -0.000030293 -0.000069909 0.000068751 0.000015075 0.000080692 0.000010395 -0.000129440 -0.000005421 -0.000073111 0.000066075 -0.000030119 0.000004889 0.000062271 -0.000026150 -0.000029461 -0.000030226 -0.000083403 0.000006203 -0.000000162 -0.000024461 -0.000030699 0.000018672 0.000084083 -0.000026278 -0.000063217 -0.000051724 0.000043900 0.000177477 0.000120253 0.000001292 0.000125470 0.000098236 0.000115311 -0.000467376 -0.000307260 -0.000169729 -0.000054088 -0.000030641 -0.000048353 0.000003655 -0.000008165 -0.000016098 0.000001079 0.000023024 -0.000006516 0.000005423 -0.000003248 -0.000013294 -0.000002912 0.000021825 0.000000653 -0.000057012 0.000002023 0.000043847 -0.000029377 -0.000047659 -0.000010926 -0.000011951 0.000035471 -0.000004747 -0.000031251 -0.000016839 0.000006226 -0.000005987 0.000008973 0.000017948 -0.000016618 0.000002492 0.000014857 0.000010104 -0.000024096 -0.000007331 0.000030683 -0.000001770 -0.000019868 -0.000035318 -0.000027858 0.000017867 -0.000010703 -0.000009318 -0.000040765 267.64829999999984 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000201180 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13277.inp" -scrdir="/scratch/" chk=000201180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201180 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 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 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| 0.000476 0.000094 0.027711 0.006562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.552879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.9793674490 238 552 238 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 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 0 267.64829999999984 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.845714 0.000000 6.779936 3.747507 0.000000 6.171742 1.485691 2.579388 0.000000 6.877123 2.406251 1.403576 1.514381 0.000000 8.045683 2.791817 2.287742 2.589796 1.392207 0.000000 8.729378 2.489566 3.723737 3.075909 2.535005 1.508991 0.000000 8.303534 1.485158 4.167214 2.503307 2.783909 2.487002 1.549024 0.000000 8.642952 4.208483 2.292001 3.760373 2.284451 1.450323 2.696217 3.897473 0.000000 7.910621 4.637011 1.401671 3.739132 2.281398 2.328327 3.816110 4.705054 1.444155 0.000000 4.640504 2.480032 3.067773 1.531451 2.532914 3.752361 4.353815 3.832653 4.712161 4.369551 0.000000 9.903536 5.408188 3.626196 5.135198 3.690072 2.642114 3.434635 4.854821 1.419848 2.466299 6.102821 0.000000 8.561252 6.038852 2.553555 5.074919 3.666558 3.679583 5.121679 6.096743 2.500762 1.411040 5.537356 2.884293 0.000000 4.108741 3.661528 3.712592 2.562199 3.542867 4.889055 5.600020 4.966822 5.712408 5.103435 1.415015 7.126140 6.099823 0.000000 4.108441 2.971321 3.702956 2.556214 3.206263 4.156578 4.647617 4.339618 5.037239 4.791497 1.418031 6.315281 5.888864 2.442579 0.000000 10.422746 6.631550 4.181697 6.157848 4.650472 3.854437 4.817712 6.192720 2.437891 2.801389 6.971663 1.409188 2.471332 7.857939 7.169060 0.000000 9.816802 6.895448 3.769291 6.133122 4.641192 4.254243 5.508850 6.713914 2.834901 2.412950 6.734066 2.469095 1.410922 7.418553 6.986904 1.426243 0.000000 2.794436 4.832540 4.734678 3.868586 4.745875 6.072708 6.809546 6.225316 6.794403 6.066516 2.463349 8.177578 6.906109 1.415716 2.833730 8.808019 8.252009 0.000000 2.797461 4.321672 4.723522 3.858491 4.492910 5.489857 6.037791 5.726497 6.228403 5.801152 2.458858 7.471531 6.716873 2.828321 1.410289 8.191041 7.860740 2.463850 0.000000 1.827188 5.069695 5.139972 4.344575 5.104211 6.296466 6.966144 6.515632 6.991435 6.348124 2.813321 8.305099 7.165431 2.424372 2.426814 8.935196 8.432893 1.406399 1.410526 0.000000 6.598728 2.171758 2.959329 1.123081 2.145576 3.200592 3.669797 2.890583 4.278560 4.150549 2.150670 5.636837 5.413343 2.599707 3.447754 6.605061 6.512210 4.012637 4.606806 4.803693 0.000000 9.810063 3.435541 4.399607 3.994017 3.356958 2.172570 1.107870 2.182884 2.970432 4.251531 5.367851 3.331578 5.432287 6.544906 5.743642 4.718879 5.601080 7.807032 7.136985 8.034580 4.393291 0.000000 8.714376 2.850442 4.285758 3.640918 3.156979 2.164789 1.108114 2.183993 3.147653 4.303624 4.663977 3.697248 5.543656 6.020477 4.621237 5.062003 5.835896 7.095812 5.938290 7.033832 4.434069 1.783342 0.000000 8.809828 2.168780 4.307371 2.758714 3.044747 2.852622 2.180277 1.117955 4.136886 4.855976 4.223440 5.080903 6.202346 5.134196 5.014929 6.360032 6.834558 6.488724 6.387665 6.995851 2.701508 2.417852 3.083416 0.000000 8.836277 2.105977 5.232075 3.423988 3.838416 3.441179 2.191917 1.104755 4.810371 5.727269 4.585590 5.618530 7.108620 5.730308 4.919130 7.002760 7.643140 6.913292 6.244801 7.105778 3.809336 2.601899 2.436626 1.795129 0.000000 6.725553 1.027055 4.597109 2.091378 3.324862 3.811201 3.391718 2.111639 5.228091 5.593577 2.707699 6.429662 6.984673 3.673429 3.198518 7.655243 7.892084 4.751999 4.385058 5.018182 2.489516 4.251944 3.681379 2.613856 2.343199 0.000000 6.125070 4.230329 1.018248 2.870823 2.154696 3.261038 4.637636 4.886172 3.277351 2.162655 2.916635 4.557313 2.926460 3.202394 3.619522 4.944541 4.290930 4.070723 4.406505 4.575646 3.112384 5.362857 5.173332 4.989384 5.941614 4.942517 0.000000 10.584636 5.568587 4.483003 5.576347 4.258398 2.986680 3.280296 4.784347 2.191012 3.468648 6.651976 1.096041 3.980276 7.775549 6.808651 2.179501 3.462231 8.870731 8.024959 8.955317 6.100409 2.922439 3.410406 5.049772 5.372575 6.560680 5.462962 0.000000 8.266697 6.606614 2.898125 5.472725 4.217424 4.519885 6.010246 6.838525 3.498962 2.194298 5.709560 3.980151 1.095874 6.041184 6.094115 3.466754 2.185337 6.697755 6.744758 7.006836 5.727125 6.395646 6.451468 6.906849 7.885000 7.487681 2.885886 5.076110 0.000000 4.967724 3.957943 3.858807 2.768653 3.737605 5.087293 5.809443 5.082879 5.889608 5.248853 2.179640 7.301254 6.216282 1.097230 3.438885 8.012558 7.546625 2.173400 3.925456 3.417994 2.338661 6.638698 6.402397 5.007599 5.893967 3.941806 3.333586 7.962764 6.125048 0.000000 4.978782 2.720603 3.821418 2.735219 3.126155 3.730168 4.025661 3.908878 4.645044 4.676831 2.167278 5.804467 5.826020 3.427873 1.094738 6.748660 6.757361 3.928316 2.181472 3.427226 3.798491 5.131296 3.789129 4.765074 4.382778 3.103008 4.004076 6.171054 6.202305 4.334375 0.000000 11.441802 7.565596 5.276542 7.188605 5.692779 4.789366 5.573397 7.013742 3.433341 3.896974 8.031825 2.172279 3.452738 8.946149 8.178824 1.095813 2.181232 9.890573 9.193401 9.980366 7.637949 5.328591 5.735293 7.179210 7.742652 8.589824 6.035742 2.507448 4.357701 9.102182 7.694856 0.000000 10.459401 7.966508 4.699664 7.149884 5.678109 5.348276 6.599107 7.807228 3.930485 3.410759 7.666842 3.452357 2.170475 8.261264 7.896218 2.183925 1.095785 9.009890 8.671968 9.181278 7.495411 6.657909 6.902894 7.904813 8.737922 8.955685 5.083704 4.354642 2.510795 8.373997 7.706620 2.498085 0.000000 2.922788 5.770209 5.492210 4.750855 5.623399 6.987779 7.765714 7.127789 7.654816 6.823065 3.457668 9.039777 7.559429 2.190131 3.927298 9.598670 8.943310 1.093622 3.451639 2.176501 4.700418 8.725830 8.117761 7.282208 7.826187 5.627500 4.721294 9.777368 7.229606 2.514876 5.021894 10.687520 9.638783 0.000000 2.922199 5.009502 5.475159 4.739723 5.245906 6.080102 6.547099 6.352315 6.753051 6.402468 3.454348 7.888884 7.250585 3.922099 2.184786 8.580318 8.296588 3.449659 1.093837 2.178022 5.582823 7.650794 6.271251 7.127844 6.768301 5.080693 5.225100 8.391044 7.303587 5.019205 2.530419 9.525737 9.073202 4.347162 0.000000 C17H15ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:35ClNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s1s18s19;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5549519 0.1610236 0.1354292 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= 11935 NPrTT= 60495 LenC2= 10455 LenP2D= 33871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.96388911922 -1225.02739968195 -0.063510562725 -1225.20970260936 -0.182302927410 -1225.21390700025 -0.004204390889 -1225.25925072313 -0.045343722879 -1225.26121825488 -0.001967531748 -1225.26142220511 -0.000203950236 -1225.26146050366 -0.000038298551 -1225.26146500918 -0.000004505521 -1225.26158954596 -0.000124536772 -1225.26158980577 -0.000000259814 -1225.26158987227 -0.000000066504 -1225.26159019246 -0.000000320185 -1225.26159020159 -0.000000009126 -1225.26159020260 -0.000000001015 -1225.26159020275 -0.000000000146 -1225.26159020275 -0.000000000001 -1225.26159020 17 1.220028848037e+03 -5.914948923015e+03 1.947679117327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.32D+02 9.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.13D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.15D-01 9.76D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.05D-04 3.67D-03. 81 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.26D-07 2.87D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.42D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.29D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.771 4.235 195.996 -19.186 -6.561 144.730 476.920 25.279 356.408 -62.221 -22.628 299.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3100.800S Sat Nov 4 07:10:25 2017 -100.70509 -14.03678 -13.99186 -9.97327 -9.95418 -9.93236 -9.93194 -9.92868 -9.92790 -9.92690 -9.92610 -9.92541 -9.91894 -9.89990 -9.89836 -9.89728 -9.89465 -9.89460 -9.89314 -9.89083 -9.18409 -7.00981 -6.99617 -6.99580 -0.89473 -0.84010 -0.81324 -0.76813 -0.75605 -0.72202 -0.70576 -0.69570 -0.66796 -0.66188 -0.65189 -0.60161 -0.57154 -0.56290 -0.55118 -0.54011 -0.51848 -0.49392 -0.48113 -0.46713 -0.45449 -0.43474 -0.42434 -0.41950 -0.40700 -0.40179 -0.39608 -0.38726 -0.38184 -0.37779 -0.37148 -0.36773 -0.36156 -0.35053 -0.33790 -0.33042 -0.32115 -0.31673 -0.31111 -0.29795 -0.29119 -0.28607 -0.28323 -0.27109 -0.24550 -0.23589 -0.22573 -0.19307 -0.18015 -0.17116 -0.05748 -0.05490 -0.03607 -0.01787 -0.00585 0.03005 0.05661 0.06368 0.07694 0.09274 0.09875 0.10086 0.10726 0.11860 0.12218 0.13248 0.13583 0.13999 0.14313 0.14846 0.15161 0.15388 0.16577 0.16716 0.17355 0.17692 0.18456 0.20101 0.20306 0.20930 0.21531 0.21850 0.23157 0.24169 0.24580 0.25071 0.26465 0.26678 0.27676 0.28025 0.28606 0.28975 0.29579 0.30407 0.31112 0.31908 0.32444 0.33135 0.33887 0.34362 0.34468 0.35378 0.35946 0.36117 0.36516 0.36593 0.37095 0.37753 0.38282 0.38366 0.38912 0.39264 0.40536 0.40702 0.40958 0.41962 0.42067 0.43277 0.44054 0.44812 0.44889 0.45699 0.46882 0.47823 0.49052 0.50442 0.50868 0.51441 0.53060 0.54711 0.56488 0.57677 0.58985 0.59608 0.60403 0.60852 0.61980 0.62500 0.62631 0.63438 0.64005 0.66149 0.66738 0.69064 0.69705 0.70600 0.72398 0.75363 0.75801 0.78332 0.79215 0.82458 0.84744 0.86465 0.88196 0.89070 0.89788 0.90856 0.91870 0.93347 0.94346 0.95322 0.95671 0.97418 0.99037 0.99972 1.02890 1.04015 1.05430 1.07824 1.09002 1.11507 1.13363 1.14144 1.15937 1.17136 1.17525 1.18777 1.20702 1.21194 1.22063 1.26548 1.30479 1.33155 1.37824 1.42276 1.44386 1.46714 1.53225 1.59627 5.87278 5.90381 5.90844 8.80016 22.28420 22.36925 22.49948 22.53084 22.55938 22.56195 22.58621 22.59989 22.62765 22.65013 22.67491 22.69048 22.69240 22.70459 22.76405 22.77538 22.82714 31.51086 31.53691 217.70096 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.058085 -0.370618 -0.479045 -0.309160 0.179231 0.148752 -0.471795 -0.437378 0.165133 0.201071 0.483361 -0.422369 -0.371083 -0.483712 -0.342520 -0.254605 -0.223192 -0.205703 -0.215679 -0.116117 0.219915 0.207622 0.227479 0.194227 0.217717 0.269917 0.312646 0.231094 0.230378 0.246737 0.276740 0.218166 0.219585 0.255848 0.255440 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 Cl N N C C C C C C C C C C C C C C C C C -0.058085 -0.100701 -0.166400 -0.089245 0.179231 0.148752 -0.036694 -0.025434 0.165133 0.201071 0.483361 -0.191274 -0.140705 -0.236976 -0.065780 -0.036438 -0.003607 0.050146 0.039762 -0.116117 0.00000 2.50395931e-03 7.15298145e-01 6.82087517e-01 2.79770565e+02 4.23454207e+00 1.95995852e+02 -1.91863373e+01 -6.56127981e+00 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