Gaussian 09 GINC-KIMIK2078 CBGUSER 000258978 EM64L-G09RevD.01 21-Feb-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 261.6222999999998 0 1 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13146.inp" -scrdir="/scratch/" chk=000258978.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 000258978 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 15 13 6 7 8 9 10 14 13 35 36 11 12 13 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 33 15 16 17 18 34 19 37 19 38 39 1.7225 1.2201 1.5042 1.5002 1.5036 1.4975 1.5012 1.4421 1.3918 1.0081 1.0077 1.5335 1.5375 1.5634 1.5442 1.1099 1.1129 1.5412 1.1137 1.1104 1.1118 1.112 1.1118 1.1113 1.0973 1.0932 1.0999 1.0955 1.097 1.0986 1.4121 1.4079 1.3955 1.3965 1.0883 1.3978 1.0908 1.3979 1.0898 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 13 13 35 3 3 3 11 11 12 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 5 4 4 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 10 14 14 35 36 36 11 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 6 6 15 16 16 14 17 17 18 34 34 19 37 37 19 38 38 18 39 39 113.6286 112.5171 108.7873 110.1939 114.9101 113.1817 121.4714 119.5179 116.8006 114.4684 110.5053 106.8854 110.0903 108.1791 106.3144 109.0569 109.3952 112.4763 108.7128 109.6628 107.462 108.9728 112.6535 109.4267 109.3404 109.2656 107.1256 108.558 108.4997 112.9557 109.2932 109.6319 107.8459 108.4412 111.9881 109.4324 110.2259 109.4322 107.2937 112.1697 112.0349 110.8328 108.1614 105.3786 107.9507 111.904 111.8793 110.7879 107.8254 106.7954 107.3959 119.8421 123.1857 116.8739 117.9464 123.9489 118.0004 120.4044 118.0254 121.5658 120.5165 120.1666 119.3159 119.4865 120.098 120.4137 120.5849 119.5788 119.8356 119.8431 119.8889 120.2679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 35 35 36 36 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 15 15 1 1 14 14 14 14 34 34 15 15 37 37 16 16 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 12 13 11 12 13 9 20 21 9 20 21 10 22 23 10 22 23 7 24 25 7 24 25 8 26 27 8 26 27 15 16 15 16 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 17 1 17 18 34 18 34 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 69.6373 -55.3302 -170.6041 -54.5502 -179.5177 65.2084 172.0397 53.2586 -66.0779 -61.7783 179.4406 60.1041 -171.174 67.2944 -51.7535 62.0041 -59.5274 -178.5753 -60.5698 -179.245 61.2388 170.139 51.4638 -68.0524 60.7735 -61.0746 -179.9173 -169.0081 69.1438 -49.6989 -152.3562 23.8488 79.8443 -103.9508 169.404 -14.0858 6.836 -176.6538 61.8318 -60.04 179.3126 -172.9821 65.1461 -55.5013 -57.2014 -179.0732 60.2794 76.3241 -44.8079 -164.6136 -51.0957 -172.2276 67.9667 -168.0444 70.8237 -48.982 -135.1708 48.4463 -11.4415 172.1757 106.7766 -69.6062 60.6929 178.8663 -63.1252 179.8993 -61.9273 56.0812 -62.8764 55.2969 173.3055 -60.9573 61.9634 179.7333 62.5684 -174.511 -56.741 179.5221 -57.5573 60.2127 -2.5498 176.6793 -178.9846 0.2445 -175.97 4.3911 0.233 -179.4059 178.8137 -0.7075 -0.4332 -179.9544 -0.5221 179.7714 179.1199 -0.5867 0.1422 -179.7247 179.6618 -0.2051 0.331 -179.8026 -179.9632 -0.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11058 LenP2D= 35308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00313 0.00444 0.00504 0.00668 0.00762 0.00914 0.01251 0.01406 0.01715 0.01749 0.01839 0.02002 0.02065 0.02098 0.02115 0.02124 0.02129 0.02138 0.02517 0.02934 0.03060 0.04042 0.04194 0.04494 0.04707 0.05257 0.05350 0.05434 0.05614 0.05654 0.05713 0.05727 0.05992 0.06079 0.06095 0.07610 0.07774 0.08732 0.08753 0.08834 0.08852 0.08896 0.09780 0.12638 0.13613 0.14803 0.15504 0.15778 0.15975 0.15994 0.15997 0.15998 0.15999 0.16014 0.16020 0.16055 0.16132 0.16396 0.16571 0.17344 0.18908 0.20681 0.21338 0.21971 0.22097 0.22893 0.24953 0.25064 0.25890 0.27063 0.28031 0.28179 0.28707 0.29082 0.29663 0.30564 0.31140 0.32012 0.32150 0.32230 0.32304 0.32393 0.32412 0.32431 0.32574 0.32767 0.32813 0.33665 0.33803 0.33948 0.34043 0.34190 0.34467 0.34665 0.34829 0.34978 0.35031 0.35093 0.36114 0.38336 0.41546 0.43833 0.45253 0.45705 0.45985 0.46298 0.46675 0.48298 0.49994 0.87932 RFO step: Lambda=-1.04644229D-07. 1 2 0.00078001 0.00000041 0.00000029 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.46887 2.39337 2.85558 2.80753 2.82122 2.79048 2.80790 2.67925 2.60349 1.93745 1.92479 2.93084 2.93913 2.96338 2.91445 2.08266 2.10929 2.90186 2.10349 2.08711 2.08697 2.11067 2.10871 2.07892 2.08413 2.08908 2.08250 2.08725 2.08752 2.08513 2.69884 2.70083 2.65548 2.66375 2.06798 2.67220 2.06767 2.66863 2.07030 2.06807 2.03251 1.98501 1.90215 1.94675 2.06928 2.08228 2.04057 2.09530 2.14632 1.99514 1.92903 1.88598 1.90782 1.90662 1.83191 1.92419 1.91460 1.95196 1.88489 1.89503 1.89162 1.91863 1.95205 1.90465 1.88880 1.90830 1.89083 1.92626 1.90401 1.95016 1.89995 1.89014 1.89242 1.92264 1.91509 1.91697 1.90710 1.91218 1.88951 1.95449 1.92762 1.91212 1.89895 1.86710 1.90199 1.94689 1.94085 1.90014 1.90552 1.87825 1.89027 2.16110 2.13531 1.98478 2.14041 2.12081 2.02126 2.10497 2.03402 2.14263 2.12986 2.07263 2.08047 2.09212 2.08297 2.10768 2.10164 2.08454 2.09685 2.07823 2.09240 2.11248 1.34787 -0.81322 -2.80867 -0.88621 -3.04730 1.24043 2.96424 0.89068 -1.20872 -1.04504 -3.11860 1.06519 -2.92953 1.25504 -0.83679 1.05418 -1.04444 -3.13627 -0.97391 -3.06065 1.13034 2.78746 0.70072 -1.39148 0.98412 -1.11617 3.09190 -2.78241 1.40049 -0.67463 -2.74898 0.35048 1.06082 -2.12291 3.09229 -0.11595 -0.00277 3.07218 1.06463 -1.05468 3.13330 -3.04613 1.11774 -0.97746 -1.05065 3.11322 1.01802 1.32454 -0.80726 -2.88853 -0.88604 -3.01784 1.18408 -2.92929 1.22210 -0.85917 -2.70268 0.50444 -0.52235 2.68477 1.52172 -1.55434 1.00692 3.09612 -1.13290 3.09853 -1.09546 0.95871 -1.13702 0.95218 3.00635 -1.02033 1.08476 -3.13098 1.11619 -3.06191 -0.99446 -3.11085 -1.00575 1.06169 0.05680 3.13619 -3.04489 0.03450 -3.11400 0.05080 -0.01183 -3.13021 3.05344 -0.05700 -0.02831 -3.13875 -0.01679 -3.14006 3.10149 -0.02178 -0.00199 -3.12996 3.10800 -0.01997 0.02388 -3.13150 -3.13615 -0.00835 -0.00003 0.00004 -0.00008 0.00003 -0.00002 -0.00003 -0.00004 -0.00008 0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 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0.00001 0.00000 -0.00003 -0.00013 0.00005 -0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00014 0.00001 0.00002 0.00001 0.00005 0.00008 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00005 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00007 0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00003 -0.00002 0.00007 0.00003 -0.00006 -0.00006 0.00000 0.00001 -0.00004 -0.00004 0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00030 0.00038 0.00028 0.00038 0.00046 0.00036 0.00031 0.00032 0.00032 0.00014 0.00016 0.00016 -0.00028 -0.00029 -0.00025 -0.00018 -0.00019 -0.00015 -0.00019 -0.00017 -0.00016 -0.00005 -0.00004 -0.00002 0.00014 0.00020 0.00019 -0.00002 0.00004 0.00003 -0.00019 -0.00023 -0.00004 -0.00008 0.00024 0.00021 -0.00020 -0.00022 0.00003 0.00006 0.00004 -0.00005 -0.00002 -0.00004 0.00007 0.00010 0.00008 0.00026 0.00026 0.00027 0.00042 0.00042 0.00044 0.00032 0.00032 0.00034 -0.00091 -0.00089 -0.00105 -0.00102 -0.00097 -0.00095 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00004 0.00006 0.00002 0.00005 0.00002 -0.00003 0.00001 -0.00009 -0.00002 -0.00005 0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00002 0.00004 -0.00005 -0.00003 0.00001 -0.00011 0.00006 -0.00005 0.00006 0.00003 0.00004 0.00001 -0.00004 -0.00001 0.00008 0.00011 -0.00008 0.00012 -0.00016 0.00007 -0.00009 -0.00012 -0.00018 -0.00020 0.00006 0.00011 -0.00009 0.00003 0.00003 0.00002 0.00009 -0.00003 0.00001 0.00010 0.00003 0.00002 -0.00001 0.00005 0.00002 0.00002 -0.00006 -0.00005 -0.00003 -0.00002 -0.00005 -0.00003 0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00024 -0.00021 -0.00011 0.00001 0.00004 0.00013 -0.00007 0.00001 0.00002 -0.00004 0.00012 0.00001 0.00012 -0.00009 -0.00013 0.00003 0.00012 0.00003 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0.00001 0.00015 0.00007 0.00011 0.00001 -0.00007 -0.00003 -0.00001 0.00011 -0.00005 0.00002 0.00014 -0.00003 -0.00003 0.00009 -0.00007 0.00009 -0.00001 0.00025 0.00015 0.00003 0.00009 -0.00012 -0.00006 -0.00015 -0.00015 -0.00006 -0.00007 0.00001 0.00013 -0.00006 0.00006 -0.00006 -0.00003 -0.00006 -0.00003 0.00009 0.00006 -0.00003 -0.00006 -0.00004 0.00006 -0.00018 0.00010 -0.00005 -0.00013 -0.00016 -0.00021 0.00006 0.00008 -0.00008 -0.00002 0.00004 0.00004 0.00007 -0.00001 0.00000 0.00009 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00021 -0.00034 -0.00006 -0.00001 -0.00001 0.00012 -0.00006 0.00001 0.00003 -0.00018 0.00013 0.00003 0.00012 -0.00004 -0.00005 0.00005 0.00012 0.00003 -0.00012 -0.00002 -0.00007 0.00007 -0.00004 0.00002 0.00005 -0.00003 -0.00008 -0.00006 -0.00010 0.00010 0.00007 0.00000 -0.00001 0.00002 0.00009 0.00004 -0.00008 -0.00001 -0.00006 -0.00012 0.00007 -0.00002 0.00001 0.00000 0.00007 0.00006 -0.00004 0.00001 0.00010 -0.00008 -0.00004 0.00005 -0.00009 0.00004 0.00013 -0.00013 0.00000 0.00006 -0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00080 0.00067 0.00065 0.00101 0.00088 0.00086 0.00045 0.00050 0.00049 0.00010 0.00015 0.00014 -0.00025 -0.00034 -0.00022 -0.00020 -0.00029 -0.00018 -0.00016 -0.00015 -0.00014 -0.00034 -0.00033 -0.00032 0.00009 0.00012 0.00012 0.00022 0.00025 0.00025 -0.00015 -0.00035 -0.00029 -0.00050 -0.00028 -0.00035 0.00032 0.00025 -0.00104 -0.00101 -0.00112 -0.00090 -0.00087 -0.00099 -0.00092 -0.00089 -0.00101 0.00064 0.00051 0.00058 0.00070 0.00056 0.00064 0.00071 0.00058 0.00065 -0.00062 -0.00056 -0.00085 -0.00079 -0.00076 -0.00070 0.00009 -0.00002 0.00000 0.00019 0.00008 0.00010 0.00002 -0.00009 -0.00006 0.00005 0.00012 -0.00001 0.00008 0.00015 0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00002 0.00020 0.00017 0.00007 0.00008 -0.00012 -0.00011 -0.00014 -0.00012 -0.00011 -0.00010 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00005 0.00004 0.00004 3.46883 2.39343 2.85540 2.80763 2.82118 2.79035 2.80774 2.67904 2.60355 1.93754 1.92471 2.93082 2.93917 2.96342 2.91452 2.08265 2.10929 2.90196 2.10351 2.08714 2.08700 2.11068 2.10869 2.07896 2.08410 2.08903 2.08246 2.08723 2.08748 2.08510 2.69886 2.70087 2.65550 2.66372 2.06797 2.67220 2.06764 2.66863 2.07028 2.06806 2.03272 1.98467 1.90210 1.94675 2.06927 2.08240 2.04051 2.09531 2.14634 1.99496 1.92916 1.88601 1.90795 1.90658 1.83186 1.92424 1.91472 1.95199 1.88477 1.89501 1.89154 1.91870 1.95201 1.90467 1.88885 1.90827 1.89075 1.92620 1.90391 1.95026 1.90002 1.89013 1.89241 1.92266 1.91518 1.91700 1.90703 1.91218 1.88945 1.95437 1.92768 1.91210 1.89896 1.86710 1.90206 1.94695 1.94081 1.90015 1.90562 1.87817 1.89023 2.16115 2.13522 1.98481 2.14053 2.12068 2.02126 2.10503 2.03400 2.14258 2.12988 2.07260 2.08048 2.09215 2.08295 2.10766 2.10164 2.08455 2.09684 2.07822 2.09240 2.11249 1.34867 -0.81255 -2.80803 -0.88520 -3.04642 1.24129 2.96469 0.89118 -1.20823 -1.04494 -3.11845 1.06533 -2.92977 1.25470 -0.83702 1.05398 -1.04473 -3.13645 -0.97407 -3.06080 1.13020 2.78712 0.70039 -1.39179 0.98421 -1.11605 3.09202 -2.78219 1.40074 -0.67437 -2.74913 0.35012 1.06053 -2.12341 3.09200 -0.11630 -0.00245 3.07244 1.06359 -1.05569 3.13218 -3.04704 1.11686 -0.97845 -1.05158 3.11233 1.01702 1.32518 -0.80674 -2.88795 -0.88534 -3.01727 1.18471 -2.92858 1.22268 -0.85852 -2.70330 0.50388 -0.52321 2.68398 1.52096 -1.55504 1.00701 3.09609 -1.13290 3.09872 -1.09538 0.95881 -1.13700 0.95209 3.00629 -1.02028 1.08488 -3.13099 1.11627 -3.06176 -0.99444 -3.11085 -1.00569 1.06163 0.05680 3.13617 -3.04470 0.03467 -3.11394 0.05088 -0.01195 -3.13032 3.05331 -0.05712 -0.02843 -3.13885 -0.01677 -3.14004 3.10150 -0.02177 -0.00200 -3.12997 3.10798 -0.01999 0.02394 -3.13144 -3.13611 -0.00830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.003599 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.665010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 15 13 6 7 8 9 10 14 13 35 36 11 12 13 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 33 15 16 17 18 34 19 37 19 38 39 1.8356 1.2665 1.5111 1.4857 1.4929 1.4767 1.4859 1.4178 1.3777 1.0253 1.0186 1.5509 1.5553 1.5682 1.5423 1.1021 1.1162 1.5356 1.1131 1.1045 1.1044 1.1169 1.1159 1.1001 1.1029 1.1055 1.102 1.1045 1.1047 1.1034 1.4282 1.4292 1.4052 1.4096 1.0943 1.4141 1.0942 1.4122 1.0956 1.0944 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 13 13 35 3 3 3 11 11 12 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 5 4 4 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 10 14 14 35 36 36 11 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 6 6 15 16 16 14 17 17 18 34 34 19 37 37 19 38 38 18 39 39 116.4542 113.7328 108.9854 111.5408 118.5613 119.3059 116.9161 120.0519 122.9749 114.313 110.5252 108.0587 109.3103 109.241 104.9607 110.2479 109.6988 111.8391 107.9963 108.5771 108.3817 109.9292 111.844 109.1285 108.2201 109.3373 108.3367 110.3667 109.0918 111.7359 108.859 108.2969 108.4274 110.159 109.7265 109.834 109.2691 109.5601 108.261 111.9839 110.4443 109.5565 108.8018 106.9769 108.9758 111.5488 111.2027 108.8699 109.1785 107.6159 108.3044 123.8218 122.3442 113.7194 122.6362 121.5133 115.81 120.606 116.5407 122.7636 122.0319 118.7531 119.2019 119.8694 119.3453 120.7609 120.4154 119.4356 120.1407 119.0737 119.8856 121.0361 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 35 35 36 36 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 15 15 1 1 14 14 14 14 34 34 15 15 37 37 16 16 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 12 13 11 12 13 9 20 21 9 20 21 10 22 23 10 22 23 7 24 25 7 24 25 8 26 27 8 26 27 15 16 15 16 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 17 1 17 18 34 18 34 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 77.2274 -46.5941 -160.9252 -50.776 -174.5975 71.0714 169.8383 51.0324 -69.2545 -59.8765 -178.6824 61.0308 -167.8495 71.9084 -47.9447 60.3999 -59.8421 -179.6953 -55.8009 -175.3624 64.7636 159.7098 40.1484 -79.7257 56.3857 -63.9519 177.1529 -159.4203 80.242 -38.6532 -157.5049 20.0808 60.7806 -121.6337 177.1751 -6.6432 -0.1586 176.0231 60.9987 -60.429 179.5251 -174.5306 64.0417 -56.0043 -60.1981 178.3742 58.3283 75.8905 -46.2525 -165.5006 -50.7663 -172.9093 67.8425 -167.8358 70.0212 -49.2269 -154.8521 28.9025 -29.9287 153.826 87.1881 -89.0573 57.6922 177.3944 -64.9104 177.5327 -62.7651 54.9301 -65.1465 54.5557 172.2509 -58.4605 62.1524 -179.3919 63.9527 -175.4344 -56.9786 -178.2384 -57.6255 60.8303 3.2543 179.6905 -174.4595 1.9768 -178.4193 2.9107 -0.6776 -179.3476 174.9494 -3.2658 -1.6222 -179.8373 -0.9617 -179.9123 177.7025 -1.2481 -0.1143 -179.3337 178.0752 -1.1442 1.3684 -179.4215 -179.6884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.644049 0.000000 5.251403 3.509755 0.000000 2.967894 6.095215 2.891102 0.000000 7.446669 2.261821 2.855933 5.311730 0.000000 6.415631 2.453797 1.504236 4.328905 2.519600 0.000000 5.028525 4.851084 1.500151 2.469634 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6.407814 6.016864 7.664954 7.348593 8.086662 3.624013 4.294964 3.834140 2.610579 4.887345 3.453822 2.806393 4.161389 4.157047 4.626274 4.520323 4.097830 2.843083 3.768289 5.634267 0.000000 7.788129 2.598345 3.681424 5.830527 1.018553 3.421567 5.034640 4.039331 5.623720 4.727821 4.583276 4.048474 2.083504 7.011110 7.873026 7.689210 9.121281 8.974021 9.627176 5.225900 5.830645 4.969945 3.392639 6.672903 5.236746 4.189505 5.333124 4.666412 5.517248 4.817375 5.116590 3.825055 4.153564 7.351881 1.795923 0.000000 2.847074 10.467681 7.413394 4.658707 9.205760 8.785101 7.018055 6.440954 5.906049 5.215483 8.991260 9.807450 9.483389 3.465595 2.163062 3.907008 1.094162 3.435417 2.186194 7.931901 6.886842 6.256868 7.046957 5.871223 6.414546 5.731401 4.610649 8.553644 8.749339 10.078625 9.771986 9.825247 10.811063 5.001152 8.464163 9.831917 0.000000 5.725837 10.746683 7.250829 4.651854 8.940898 8.732578 6.446321 7.069826 4.924597 5.732406 9.504267 9.160744 9.517736 3.466004 3.895652 2.169118 3.433120 1.095555 2.179034 6.860080 6.755913 7.354486 7.883521 4.504431 4.864568 5.710665 5.914353 9.540796 9.218304 10.561367 9.065701 8.748315 10.250056 2.482000 7.948785 9.586092 4.349461 0.000000 4.940015 11.641375 8.279319 5.394658 10.035952 9.762993 7.638146 7.661571 6.228816 6.270653 10.258585 10.502284 10.509629 3.977003 3.430564 3.445719 2.177016 2.187581 1.094374 8.319039 7.707232 7.711466 8.381164 5.938261 6.459111 6.487560 6.006474 10.042090 9.968929 11.358831 10.420500 10.287194 11.576387 4.342161 9.137731 10.656273 2.519061 2.526551 0.000000 0.7782152 0.1588672 0.1469564 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11029 LenP2D= 35183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.21D-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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.48682425072 -1243.51064960518 -0.023825354465 -1243.77356977782 -0.262920172635 -1243.59800990552 0.175559872301 -1243.86873194105 -0.270722035534 -1243.88414031505 -0.015408374004 -1243.88583540859 -0.001695093531 -1243.88590327456 -0.000067865974 -1243.88590885493 -0.000005580367 -1243.88595019158 -0.000041336652 -1243.88595408949 -0.000003897907 -1243.88595301704 0.000001072446 -1243.88595456102 -0.000001543977 -1243.88595458756 -0.000000026540 -1243.88595458824 -0.000000000680 -1243.88595458850 -0.000000000259 -1243.88595458851 -0.000000000016 -1243.88595458852 -0.000000000004 -1243.88595459 18 1.239238957256e+03 -6.116982956327e+03 2.034545752260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. 8.77461175e-01 1.50195263e+00 -2.45148312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018176158 -0.043065085 0.001857348 -0.044260210 -0.048718909 0.016041431 0.005030658 -0.005404170 -0.005405501 0.000564586 0.019198540 0.006184679 0.009020189 -0.000790968 -0.008483612 -0.000691807 0.003726868 0.008678289 -0.001010645 0.009294554 0.004045958 -0.000651343 0.006248185 0.005047989 0.001386839 -0.010443749 -0.005568158 -0.002310536 -0.013061994 -0.002708289 -0.005426134 -0.007847274 0.001006881 -0.002471391 0.004842140 -0.003334422 0.031563925 0.042654205 -0.007153438 -0.013348850 -0.007773280 -0.006847477 0.014858405 0.026849148 0.001311768 -0.004602346 0.003700697 -0.002036710 0.005537589 -0.004879372 0.002831153 0.005561947 0.010365968 -0.000614162 0.010245259 0.002285796 0.001411320 0.002115142 -0.001764970 0.003562994 0.001930793 -0.001341959 0.001145811 0.001885889 0.002026473 -0.001028950 0.000643411 0.002240940 -0.002573783 -0.001362616 -0.001047084 0.003554890 -0.002444401 0.000629288 0.002137698 -0.000333071 0.002864169 -0.001870206 -0.001382581 0.002506078 -0.004412639 0.001503397 -0.001913843 0.002889480 0.004293601 0.001215331 -0.006779852 -0.002285092 0.001485344 -0.000326444 0.001598743 -0.002016623 -0.005782443 0.001962935 0.003940170 0.002795617 -0.003456583 -0.001756696 0.001203741 -0.003075230 0.002587541 -0.001446402 0.009744715 0.004584659 -0.007897616 -0.008994557 -0.002631298 0.008001833 0.000659694 -0.002556681 0.000214432 0.001678027 0.003650971 -0.000122773 0.004497806 0.000116889 0.000469562 0.048718909 0.010647859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.90266360272 -1243.90267641959 -0.000012816872 -1243.90267575964 0.000000659951 -1243.90267654823 -0.000000788584 -1243.90267656246 -0.000000014237 -1243.90267656601 -0.000000003549 -1243.90267656640 -0.000000000382 -1243.90267656641 -0.000000000015 -1243.90267656637 0.000000000038 -1243.90267657 9 1.238640797333e+03 -6.092646281564e+03 2.022574249685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 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 -100.703098 -18.726445 -14.019467 -14.011411 -14.006436 -9.994650 -9.964780 -9.959651 -9.952148 -9.938122 -9.932487 -9.931203 -9.925333 -9.919475 -9.915052 -9.914110 -9.912197 -9.894637 -9.881749 -9.182113 -7.007740 -6.994326 -6.993807 -0.938495 -0.882205 -0.847989 -0.816884 -0.798247 -0.758574 -0.722225 -0.705929 -0.685816 -0.669837 -0.626512 -0.621981 -0.597378 -0.572925 -0.557556 -0.541158 -0.517553 -0.499472 -0.485462 -0.477728 -0.455780 -0.437887 -0.434967 -0.423250 -0.420374 -0.408321 -0.401644 -0.399657 -0.384465 -0.381003 -0.376067 -0.362568 -0.351324 -0.348197 -0.345964 -0.334985 -0.333231 -0.328973 -0.325553 -0.321258 -0.315679 -0.311163 -0.305435 -0.296385 -0.286972 -0.265975 -0.250977 -0.224594 -0.223289 -0.202336 -0.181462 -0.176791 -0.047499 -0.041559 -0.019327 -0.017688 0.060693 0.073809 0.076043 0.081005 0.084604 0.098498 0.103631 0.108248 0.110219 0.116223 0.119619 0.124945 0.125821 0.134778 0.136009 0.138977 0.143060 0.148825 0.152653 0.160288 0.165453 0.172504 0.177226 0.183420 0.184775 0.194242 0.197542 0.201714 0.204291 0.216535 0.220805 0.225334 0.240294 0.250628 0.252814 0.260713 0.264911 0.277375 0.279642 0.288205 0.299763 0.313050 0.315515 0.322693 0.324107 0.332627 0.341219 0.346883 0.351780 0.354519 0.360777 0.366887 0.372800 0.374542 0.377974 0.383059 0.392515 0.400275 0.403016 0.413128 0.419021 0.426223 0.431409 0.437439 0.447029 0.456114 0.464236 0.474540 0.490115 0.491939 0.510411 0.512631 0.522932 0.533858 0.537416 0.554585 0.573075 0.593337 0.600683 0.610066 0.612083 0.634810 0.669367 0.673720 0.684123 0.691829 0.718042 0.745428 0.759868 0.771608 0.799718 0.808168 0.825232 0.845995 0.853883 0.873261 0.877258 0.894022 0.899554 0.914534 0.922132 0.932828 0.945323 0.973484 0.981807 0.992402 1.014474 1.021608 1.028147 1.049936 1.069243 1.080219 1.089879 1.094134 1.118678 1.136426 1.146222 1.157207 1.159652 1.163242 1.171299 1.187485 1.211714 1.231407 1.237855 1.266138 1.281737 1.299765 1.307703 1.333744 1.438874 1.463548 1.539730 1.559888 1.581155 1.721176 5.890759 5.913294 5.948051 8.835704 22.282660 22.448848 22.521516 22.537271 22.563909 22.570443 22.602009 22.633272 22.638996 22.646923 22.659502 22.667051 22.684378 22.767613 31.466122 31.551320 31.571544 41.572989 217.739616 137.016874 29.117556 22.047227 22.045344 22.049240 15.957189 15.955825 15.956318 15.960245 15.957372 15.957072 15.956955 15.956831 15.954902 15.955613 15.954727 15.956077 15.955663 15.955955 21.398135 20.479355 20.497146 20.497515 2.469066 1.715000 1.827353 2.086874 2.029934 2.189651 1.493938 1.475252 1.662845 1.963039 1.389113 1.605281 1.443589 1.575195 1.517416 1.640601 1.531337 1.382746 1.348223 1.325598 1.257469 1.322484 1.415100 1.126532 1.256427 1.256292 1.373413 1.163286 1.557080 1.370013 1.172093 1.281323 1.704900 1.263077 1.355646 1.359722 1.279669 1.348253 1.367517 1.452162 1.344635 1.345301 1.551150 1.509623 1.754286 2.327813 1.318887 1.573028 1.992824 2.107568 1.915772 1.685867 1.500696 1.570805 2.135661 2.587115 1.302898 1.539088 1.324098 1.378516 1.653096 1.290856 1.363979 1.242156 1.280995 1.298343 1.085036 1.209706 1.240246 1.107784 1.518618 1.450820 1.242454 1.453123 1.195949 1.666286 1.359116 1.545659 1.060495 1.345801 1.442238 1.321154 1.254886 1.432239 1.464544 1.364584 1.328231 1.420713 1.404280 1.340451 1.391288 1.838485 1.729940 1.661905 1.536069 1.536012 1.706125 1.991765 1.599997 1.653268 1.539929 1.656616 1.623324 1.651447 1.806600 1.767575 1.882267 1.912173 1.940709 1.822300 1.729384 2.062131 2.385003 1.911799 1.871883 2.006565 1.816114 1.772413 2.079692 1.864224 2.211748 2.129568 2.185775 2.327847 2.380189 2.403637 2.991386 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1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97466 1.01016 1.08699 0.92928 1.80026 1.78516 1.80210 0.22740 0.22882 0.22785 0.89223 0.69792 0.90963 0.90757 0.63859 0.97563 1.13251 0.85920 0.97239 0.85236 1.03752 1.09713 1.24589 0.25955 0.36548 0.43206 1.15942 0.83086 0.82300 0.79997 0.89226 1.11105 0.99934 0.08926 0.29899 0.18643 1.15918 0.83104 0.81278 0.75605 0.91760 1.13713 1.01328 0.05970 0.29433 0.17922 1.15913 0.83125 0.82664 0.72780 1.04655 1.07516 1.01922 0.28451 0.36917 0.26691 1.17446 0.81394 0.73630 0.48465 0.77159 0.88637 0.87287 -0.04777 0.00748 0.02637 1.17430 0.81410 0.72853 0.65889 0.85803 0.93664 0.84424 0.05113 0.18863 0.12515 1.17430 0.81413 0.73006 0.64095 0.88103 0.86087 0.89974 0.08264 0.13250 0.16455 1.17431 0.81415 0.73007 0.65401 0.88639 0.86296 0.88865 0.09991 0.15594 0.15435 1.17431 0.81410 0.73007 0.65626 0.86336 0.94094 0.83181 0.08182 0.20809 0.11698 1.17422 0.81431 0.72320 0.71096 0.93730 0.86879 0.91092 0.23238 0.14547 0.22237 1.17424 0.81423 0.72373 0.71976 0.92529 0.89150 0.89350 0.25323 0.18205 0.18767 1.17460 0.81396 0.78981 0.26108 0.83344 0.77057 0.85526 0.10536 0.10513 0.14965 1.17438 0.81403 0.76350 0.29704 0.84322 0.91209 0.81897 -0.10519 -0.22267 0.16660 1.17448 0.81387 0.74206 0.70607 0.91260 0.75609 0.86493 0.09394 -0.02114 0.25806 1.17435 0.81409 0.75016 0.53702 0.92419 0.89618 0.80539 0.00688 0.15900 0.27204 1.17439 0.81408 0.75494 0.51824 0.89858 0.93310 0.78202 -0.00149 0.12226 0.22505 1.17441 0.81412 0.75369 0.53518 0.91397 0.92269 0.76998 0.02779 0.10612 0.22476 1.17439 0.81419 0.75299 0.52994 0.93547 0.89181 0.78488 0.15069 -0.01792 0.22928 0.51750 0.25464 0.51067 0.29121 0.51115 0.26712 0.51481 0.25199 0.51394 0.25554 0.51079 0.29659 0.51147 0.28676 0.51193 0.25022 0.51256 0.25101 0.51091 0.28314 0.50632 0.23956 0.51181 0.26470 0.50973 0.26458 0.50841 0.23578 0.51758 0.23499 0.47669 0.17895 0.48954 0.18729 0.51185 0.23542 0.51567 0.25711 0.51494 0.25071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062117 -0.254108 -0.190593 -0.160310 -0.606344 0.273733 -0.379646 -0.380752 -0.420730 -0.417741 -0.739915 -0.765200 0.141133 0.538050 -0.300959 -0.339302 -0.221169 -0.242709 -0.245734 0.227863 0.198118 0.221735 0.233198 0.230516 0.192621 0.201772 0.237850 0.236429 0.205954 0.254116 0.223485 0.225685 0.255805 0.247436 0.344363 0.323168 0.252729 0.227217 0.234352 0.00000 1.13383169e+00 1.43040786e+00 -3.38171953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8819 3.6357 -0.8595 4.7183 -140.2083 -118.4706 -116.7543 -3.6616 5.7053 0.7967 -15.0639 6.6738 8.3901 -3.6616 5.7053 0.7967 226.4303 53.2932 -5.0590 -3.4345 64.6153 -29.8449 -34.9114 22.2918 -3.9623 -22.6865 -8320.3687 -1190.6790 -730.4789 -107.3699 114.2821 118.5864 105.5358 -232.0425 134.7359 -1463.4194 -1445.0011 -322.7522 77.2273 -80.5814 -22.6222 0 -1243.9026766 4.161E-9 1.996E-5 -11.1996435,4.9618029,6.2378406,-2.7222915,4.2417781,0.5922926 C01 [X(C14H20Cl1N3O1)] 1.1338317 1.4304079 -0.338172 @ 0.000013834 0.000027901 0.000004801 -0.000035888 -0.000011603 0.000011583 -0.000077137 -0.000013096 -0.000013167 0.000014906 0.000011825 0.000002339 -0.000044200 0.000038335 0.000043108 0.000037133 -0.000019565 0.000029765 0.000005027 -0.000009648 0.000006063 -0.000045959 0.000020089 -0.000021752 0.000029626 0.000000915 0.000029738 0.000052781 0.000041241 -0.000034574 0.000028071 -0.000010485 -0.000003661 0.000005108 0.000018976 -0.000017530 0.000032986 0.000006401 -0.000011738 -0.000065548 -0.000012892 0.000004875 -0.000026334 -0.000044798 0.000002915 0.000001706 0.000006679 -0.000015946 0.000012768 0.000003596 0.000006137 -0.000005677 0.000004188 -0.000006606 0.000010284 0.000002255 -0.000008289 0.000020179 -0.000005531 -0.000011451 -0.000003608 -0.000003700 -0.000002320 -0.000011108 -0.000009489 0.000006579 0.000001656 -0.000003623 0.000014776 0.000020676 -0.000005958 -0.000006276 -0.000006405 0.000000721 -0.000016528 -0.000007590 -0.000007596 -0.000003317 0.000009925 -0.000003986 0.000021092 0.000007004 0.000011946 0.000015408 -0.000008698 -0.000007653 0.000018134 0.000009901 -0.000004039 0.000022687 -0.000023456 -0.000013412 0.000000506 -0.000001129 -0.000017919 -0.000004035 0.000010447 0.000000464 -0.000004914 -0.000007938 -0.000002462 -0.000016490 0.000032203 0.000005954 -0.000006125 0.000019246 0.000004379 -0.000021241 -0.000002425 0.000009670 0.000004117 -0.000001087 -0.000007856 -0.000013814 -0.000001283 -0.000000226 -0.000004847 261.6222999999998 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000258978 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.6222999999998 0 1 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21953.inp" -scrdir="/scratch/" chk=000258978-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 000258978 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000060 0.031500 0.008068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.652739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.5285626811 238 548 238 75 75 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.971028 0.000000 5.262611 3.654971 0.000000 3.152066 6.366214 2.898852 0.000000 7.106552 2.333365 2.682217 5.008604 0.000000 6.434039 2.487632 1.511109 4.369082 2.468865 0.000000 5.155832 4.971439 1.485679 2.478764 4.035675 2.547729 0.000000 4.067915 4.067459 1.492928 2.477615 3.201822 2.515594 2.424713 0.000000 4.556278 6.121145 2.484305 1.476658 4.723709 3.876567 1.542261 2.883042 0.000000 3.276691 5.392868 2.479873 1.485877 4.011573 3.845826 2.881424 1.535601 2.449400 0.000000 6.403450 2.858939 2.572680 4.967668 3.739688 1.550932 3.292438 2.997976 4.702209 4.493688 0.000000 7.647678 3.202030 2.520033 5.217079 3.186890 1.555321 2.935511 3.874833 4.310145 4.994095 2.533725 0.000000 7.122748 1.266518 2.492327 5.224901 1.377705 1.568153 3.848507 3.085238 4.912088 4.320952 2.543119 2.477379 0.000000 2.842312 7.732589 4.308760 1.417799 6.264705 5.786361 3.776434 3.779227 2.488487 2.506053 6.342612 6.591107 6.592700 0.000000 1.835648 8.471458 5.276249 2.496761 7.175352 6.679799 4.881636 4.414410 3.792891 3.178507 7.004057 7.659544 7.430365 1.428163 0.000000 4.136245 8.652658 5.140078 2.484180 6.973999 6.632474 4.415468 4.912071 2.905165 3.630979 7.364269 7.191946 7.443720 1.429220 2.420684 0.000000 2.765763 9.849661 6.637371 3.790143 8.467306 8.063865 6.165097 5.805225 4.950018 4.504302 8.401901 8.993928 8.797109 2.487255 1.405219 2.813178 0.000000 4.630860 10.013478 6.531033 3.780341 8.305910 8.026371 5.797129 6.197974 4.299823 4.841897 8.705556 8.596987 8.814834 2.483286 2.800170 1.409597 2.436098 0.000000 4.098209 10.561374 7.185816 4.300308 8.980497 8.668637 6.560687 6.583158 5.162695 5.204477 9.176479 9.419454 9.427066 2.882659 2.439969 2.448829 1.414067 1.412180 0.000000 6.218925 5.146538 2.127365 3.414459 4.245696 2.746621 1.102097 3.389299 2.154870 3.870980 3.632205 2.501694 4.053055 4.604410 5.811451 4.989659 7.026019 6.354545 7.267309 0.000000 4.881729 5.351737 2.164924 2.760666 4.819794 2.921745 1.116189 2.710237 2.172853 3.300947 3.113976 3.389021 4.378308 3.956283 4.846118 4.739474 6.128778 6.037006 6.648350 1.798984 0.000000 3.648491 4.505819 2.168990 2.740026 4.126077 2.901726 2.701270 1.113119 3.281997 2.160092 2.803252 4.262902 3.710187 3.938824 4.337226 5.201893 5.733574 6.416620 6.651368 3.721007 2.507033 0.000000 4.614435 3.469244 2.128209 3.429579 2.729224 2.671159 3.385460 1.104450 3.883670 2.168194 3.124924 4.155895 2.658426 4.629221 5.138500 5.765171 6.491238 7.007550 7.326722 4.230368 3.719117 1.797881 0.000000 4.863240 7.057472 3.430753 2.113523 5.758363 4.697182 2.167795 3.860450 1.104379 3.399341 5.384248 4.924236 5.872134 2.642342 3.910950 2.721130 4.890759 3.987052 4.929524 2.490923 2.452239 4.057398 4.910176 0.000000 5.296502 6.157138 2.758239 2.156292 4.431544 4.109920 2.169712 3.333891 1.116918 2.774388 5.220219 4.384808 4.897039 2.959987 4.353470 3.028770 5.402152 4.399325 5.428599 2.435981 3.085974 4.007128 4.151532 1.801940 0.000000 4.161287 5.385965 2.742170 2.138299 3.605337 4.074028 3.302827 2.175827 2.739594 1.115883 5.018784 5.092458 4.261829 2.954208 3.778890 3.749383 4.956121 4.943861 5.455182 4.101208 3.999173 3.085270 2.484144 3.753896 2.594504 0.000000 2.546456 5.951691 3.431580 2.127754 4.730601 4.662797 3.869737 2.167830 3.400456 1.100115 5.086690 5.940802 5.010686 2.668248 2.816810 3.937765 4.080613 4.933252 4.998012 4.907247 4.098047 2.463578 2.501758 4.223359 3.780808 1.795767 0.000000 5.836675 3.006677 2.874678 4.901537 3.911136 2.214125 3.753844 2.719759 4.966487 4.227674 1.102876 3.511406 2.808212 6.210472 6.675866 7.375659 8.068752 8.660586 8.976636 4.340498 3.513601 2.342955 2.640942 5.716625 5.540446 4.844142 4.601241 0.000000 6.238980 3.934612 2.848002 4.830707 4.602226 2.196649 3.042735 3.323731 4.482501 4.677656 1.105492 2.811722 3.514612 6.142855 6.794973 7.126620 8.157973 8.433691 8.903380 3.343841 2.540196 2.892873 3.755672 4.964639 5.165319 5.342209 5.287588 1.795646 0.000000 7.454737 2.615964 3.506604 6.050781 4.105306 2.182667 4.248228 4.015576 5.708544 5.529476 1.102009 2.730082 2.755515 7.434981 8.102500 8.430299 9.501202 9.783605 10.275669 4.401763 4.097358 3.862370 3.970041 6.370036 6.151025 5.973998 6.109374 1.772148 1.796892 0.000000 7.669756 4.133572 2.924644 5.268907 4.212069 2.213808 2.813790 4.257089 4.254614 5.323116 2.723179 1.104528 3.462760 6.590197 7.653524 7.147306 8.957388 8.522989 9.352962 2.211188 3.004168 4.432541 4.746791 4.644175 4.503845 5.575878 6.271498 3.781863 2.550977 2.961744 0.000000 7.886440 3.697461 2.687257 5.167515 3.025387 2.209546 3.014644 4.140179 4.114192 4.994713 3.504916 1.104669 2.803168 6.471339 7.662293 6.888818 8.938941 8.283114 9.221920 2.398701 3.754503 4.740781 4.439489 4.734758 3.917585 4.878566 6.020666 4.382296 3.787496 3.781614 1.800537 0.000000 8.549000 2.879376 3.452154 6.254390 3.471522 2.178670 4.018075 4.677757 5.403708 5.904994 2.821459 1.103406 2.586092 7.644772 8.673081 8.276697 10.025903 9.683997 10.490179 3.588390 4.386702 5.028581 4.762191 6.026032 5.444900 5.969381 6.795337 3.797862 3.260142 2.568995 1.781896 1.789812 0.000000 5.015482 8.408106 4.896555 2.708760 6.633117 6.346254 4.091666 4.979736 2.563453 3.839982 7.239718 6.698833 7.160444 2.178286 3.418105 1.094326 3.907193 2.165574 3.433324 4.454293 4.592556 5.407809 5.843429 2.320634 2.390976 3.773650 4.401100 7.400285 7.017273 8.257085 6.655081 6.267157 7.782681 0.000000 6.547788 3.217204 2.182651 4.192293 1.025255 2.530504 3.382818 2.796382 3.846505 3.321135 3.946477 3.197728 2.056222 5.403320 6.407813 6.016864 7.664953 7.348592 8.086661 3.624012 4.294963 3.834139 2.610579 4.887345 3.453821 2.806392 4.161389 4.157046 4.626273 4.520322 4.097830 2.843083 3.768289 5.634267 0.000000 7.788128 2.598344 3.681425 5.830527 1.018553 3.421567 5.034641 4.039331 5.623720 4.727822 4.583277 4.048474 2.083504 7.011110 7.873026 7.689210 9.121281 8.974021 9.627177 5.225900 5.830645 4.969944 3.392639 6.672904 5.236746 4.189505 5.333125 4.666412 5.517249 4.817375 5.116591 3.825056 4.153563 7.351881 1.795924 0.000000 2.847075 10.467680 7.413394 4.658706 9.205760 8.785101 7.018054 6.440954 5.906048 5.215483 8.991260 9.807450 9.483389 3.465595 2.163062 3.907007 1.094162 3.435417 2.186194 7.931901 6.886842 6.256868 7.046957 5.871222 6.414546 5.731401 4.610649 8.553644 8.749338 10.078624 9.771986 9.825247 10.811063 5.001152 8.464163 9.831918 0.000000 5.725837 10.746683 7.250830 4.651855 8.940899 8.732579 6.446321 7.069826 4.924597 5.732407 9.504268 9.160745 9.517736 3.466005 3.895653 2.169119 3.433121 1.095556 2.179034 6.860080 6.755913 7.354486 7.883522 4.504431 4.864569 5.710666 5.914354 9.540797 9.218304 10.561368 9.065701 8.748315 10.250056 2.482000 7.948785 9.586093 4.349462 0.000000 4.940015 11.641374 8.279319 5.394658 10.035951 9.762994 7.638146 7.661571 6.228815 6.270653 10.258586 10.502285 10.509629 3.977003 3.430565 3.445719 2.177016 2.187581 1.094374 8.319039 7.707232 7.711466 8.381164 5.938261 6.459111 6.487560 6.006474 10.042089 9.968929 11.358830 10.420500 10.287194 11.576387 4.342162 9.137731 10.656273 2.519060 2.526552 0.000000 C14H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:11,12,19,18,17,16,9,10,7,8,15,14,13,6,1,5,4,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s1s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7782152 0.1588672 0.1469564 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= 12561 NPrTT= 62586 LenC2= 11029 LenP2D= 35183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.21D-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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.51509805220 -1242.79746485122 0.717633200983 -1243.51929613882 -0.721831287605 -1243.89067307977 -0.371376940944 -1243.89352723648 -0.002854156719 -1243.90212440864 -0.008597172153 -1243.90266154515 -0.000537136508 -1243.90275602698 -0.000094481835 -1243.90277538115 -0.000019354171 -1243.90278371372 -0.000008332570 -1243.90279539559 -0.000011681867 -1243.90271874410 0.000076651494 -1243.90271739885 0.000001345244 -1243.90271938939 -0.000001990538 -1243.90271943470 -0.000000045310 -1243.90271948336 -0.000000048658 -1243.90271948563 -0.000000002276 -1243.90271948584 -0.000000000209 -1243.90271948583 0.000000000016 -1243.90271948585 -0.000000000021 -1243.90271949 20 1.238640618489e+03 -6.092645895980e+03 2.022573995324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296813. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.88D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.19D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.69D-01 7.19D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.88D-04 8.39D-04. 68 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.74D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.25D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.20D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.718 14.215 176.381 -7.729 -5.555 127.926 400.414 37.715 346.435 -19.191 -21.862 213.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3423.400S 2018-02-21T16:06:55.000+01:00 -100.70310 -18.72645 -14.01948 -14.01142 -14.00646 -9.99465 -9.96478 -9.95965 -9.95216 -9.93811 -9.93248 -9.93121 -9.92532 -9.91948 -9.91506 -9.91411 -9.91220 -9.89464 -9.88175 -9.18211 -7.00774 -6.99433 -6.99381 -0.93850 -0.88221 -0.84799 -0.81689 -0.79825 -0.75857 -0.72223 -0.70593 -0.68582 -0.66984 -0.62651 -0.62198 -0.59738 -0.57293 -0.55756 -0.54116 -0.51755 -0.49947 -0.48546 -0.47773 -0.45578 -0.43789 -0.43497 -0.42325 -0.42037 -0.40832 -0.40165 -0.39966 -0.38447 -0.38100 -0.37607 -0.36257 -0.35133 -0.34820 -0.34596 -0.33499 -0.33323 -0.32897 -0.32555 -0.32126 -0.31568 -0.31116 -0.30544 -0.29639 -0.28697 -0.26598 -0.25098 -0.22460 -0.22329 -0.20234 -0.18147 -0.17680 -0.04750 -0.04156 -0.01933 -0.01769 0.06068 0.07382 0.07604 0.08101 0.08460 0.09850 0.10363 0.10825 0.11022 0.11622 0.11962 0.12494 0.12582 0.13479 0.13600 0.13897 0.14306 0.14883 0.15265 0.16029 0.16546 0.17250 0.17722 0.18342 0.18478 0.19425 0.19754 0.20171 0.20429 0.21654 0.22080 0.22533 0.24030 0.25063 0.25282 0.26070 0.26490 0.27736 0.27964 0.28818 0.29976 0.31306 0.31551 0.32268 0.32411 0.33263 0.34121 0.34687 0.35180 0.35454 0.36077 0.36688 0.37280 0.37455 0.37798 0.38307 0.39251 0.40027 0.40300 0.41312 0.41901 0.42620 0.43140 0.43744 0.44702 0.45610 0.46423 0.47454 0.49011 0.49193 0.51040 0.51263 0.52292 0.53386 0.53740 0.55459 0.57306 0.59335 0.60071 0.61005 0.61209 0.63484 0.66937 0.67369 0.68412 0.69184 0.71800 0.74544 0.75988 0.77159 0.79970 0.80816 0.82522 0.84599 0.85388 0.87324 0.87726 0.89401 0.89956 0.91453 0.92213 0.93282 0.94531 0.97348 0.98182 0.99239 1.01450 1.02160 1.02811 1.04993 1.06923 1.08022 1.08988 1.09414 1.11868 1.13642 1.14623 1.15721 1.15966 1.16325 1.17132 1.18749 1.21172 1.23142 1.23785 1.26612 1.28174 1.29977 1.30769 1.33376 1.43886 1.46357 1.53971 1.55991 1.58116 1.72117 5.89081 5.91332 5.94809 8.83572 22.28266 22.44884 22.52152 22.53727 22.56391 22.57044 22.60201 22.63327 22.63899 22.64692 22.65950 22.66705 22.68438 22.76761 31.46611 31.55130 31.57154 41.57299 217.73962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062188 -0.254072 -0.190635 -0.160463 -0.606281 0.273605 -0.379804 -0.380480 -0.420401 -0.417651 -0.739946 -0.765139 0.140931 0.538041 -0.300647 -0.339459 -0.221256 -0.242702 -0.245728 0.227862 0.198156 0.221694 0.233163 0.230472 0.192548 0.201695 0.237839 0.236426 0.206010 0.254109 0.223484 0.225689 0.255809 0.247443 0.344367 0.323189 0.252756 0.227209 0.234351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C C C C C C C -0.062188 -0.254072 -0.190635 -0.160463 0.061275 0.273605 0.046214 0.074377 0.002620 0.021883 -0.043402 -0.060156 0.140931 0.538041 -0.300647 -0.092016 0.031500 -0.015493 -0.011377 0.00000 -1.07011820e+00 -1.50728533e+00 1.71579619e-01 2.51718378e+02 1.42151397e+01 1.76380924e+02 -7.72879542e+00 -5.55472427e+00 1.27925635e+02 -7.5477 0.0009 0.0022 0.0024 4.1162 8.5299 30.1707 42.2069 58.9062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1114 42.1380 58.9022 82.8287 95.2923 111.2318 147.7211 178.6862 188.3136 204.8876 229.5641 241.1032 253.1355 279.0618 298.7128 307.0414 313.0304 338.4612 356.5612 362.6562 396.9924 430.2374 446.7521 459.9901 471.4297 491.8928 513.1057 549.1422 575.7356 580.9406 619.7573 656.7104 691.4553 712.6076 719.0127 732.6030 739.3665 753.0331 761.3293 842.1997 855.5308 893.0111 923.5232 929.0857 930.1546 958.5330 970.5205 971.3960 998.9775 1008.7810 1038.8795 1051.2604 1063.1273 1065.1176 1079.1219 1101.8862 1120.7898 1134.1636 1159.1450 1172.4169 1177.0732 1190.8182 1198.4017 1214.7424 1236.9717 1260.7863 1282.1772 1304.8865 1323.7643 1344.2886 1350.8760 1356.1040 1367.5106 1372.0247 1378.4927 1382.0835 1392.5349 1428.2119 1455.4318 1456.6387 1458.6676 1461.2148 1466.5694 1476.0989 1480.2189 1483.5563 1489.8593 1526.4528 1560.7567 1606.0645 1638.9400 2883.5451 2899.2301 2903.5630 2933.0411 2985.4244 2994.8337 3051.9991 3053.1373 3074.7735 3084.5467 3090.2347 3094.4399 3096.3636 3108.4236 3133.7731 3150.8253 3160.6073 3175.0185 3442.4593 3643.9898 6.1391 4.5940 6.9070 5.0971 4.6756 3.2416 4.4169 1.7555 2.7613 2.9951 3.5686 2.4739 3.8745 2.0335 1.2996 2.7142 2.4895 2.8128 2.8837 4.0571 2.7185 3.9383 3.3802 3.0183 3.1111 4.0199 2.8458 3.6001 2.1864 1.7522 3.3027 5.1836 2.6911 3.6332 1.8949 3.6596 1.7664 1.3559 2.4133 1.4103 1.5334 2.8967 2.9242 1.4152 1.5599 2.1051 1.8216 1.5963 1.3400 6.3236 2.5008 1.7776 2.0524 1.9500 2.2601 2.1063 1.8289 4.7955 2.7783 1.1392 2.4798 2.4580 1.4252 1.8675 1.5365 1.4690 1.4194 1.3704 2.8001 1.4107 1.5313 1.7095 2.2994 1.4835 1.3991 1.4250 1.2092 2.4372 1.0955 1.0591 1.0913 1.1357 1.0736 1.0991 2.3728 1.0631 1.0640 1.2766 5.9348 6.8467 7.3962 1.0695 1.0716 1.0699 1.0672 1.0351 1.0369 1.0910 1.0933 1.0901 1.0993 1.0991 1.0993 1.0892 1.0984 1.0855 1.0893 1.0944 1.1004 1.0482 1.1000 0.0033 0.0048 0.0141 0.0206 0.0250 0.0236 0.0568 0.0330 0.0577 0.0741 0.1108 0.0847 0.1463 0.0933 0.0683 0.1508 0.1437 0.1898 0.2160 0.3144 0.2524 0.4295 0.3975 0.3763 0.4074 0.5731 0.4414 0.6396 0.4270 0.3484 0.7474 1.3171 0.7581 1.0870 0.5772 1.1572 0.5689 0.4530 0.8242 0.5894 0.6613 1.3610 1.4694 0.7197 0.7952 1.1396 1.0109 0.8875 0.7879 3.7915 1.5902 1.1574 1.3667 1.3034 1.5507 1.5068 1.3536 3.6344 2.1994 0.9226 2.0243 2.0537 1.2059 1.6236 1.3851 1.3758 1.3748 1.3748 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