Gaussian 09 GINC-KIMIK2035 CBGUSER 000241801 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 377.9965999999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrBrNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29880.inp" -scrdir="/scratch/" chk=000241801.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 000241801 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 79 79 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 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 3 3 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 9 13 14 5 6 10 7 21 22 8 11 8 15 16 10 12 23 12 24 25 19 26 27 20 28 29 17 30 18 31 18 32 33 34 35 36 37 1.9635 1.9601 1.4197 1.4888 1.4836 1.5126 1.4293 1.3803 1.512 1.1064 1.1067 1.4657 1.3869 1.4318 1.383 1.3867 1.4233 1.4118 1.0861 1.4007 1.0893 1.0874 1.5303 1.1164 1.1137 1.5308 1.1181 1.1152 1.4087 1.0864 1.4073 1.0864 1.3939 1.0884 1.0887 1.1039 1.1055 1.103 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 3 3 3 19 19 26 3 3 3 20 20 28 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 6 10 10 7 21 22 21 22 22 8 11 11 8 15 15 7 16 16 10 12 12 9 23 23 12 24 24 11 25 25 19 26 27 26 27 27 20 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 119.5352 119.6266 114.771 110.1496 128.319 121.5312 102.9752 111.898 111.7791 111.8739 111.8069 106.6285 108.4432 119.807 131.7497 110.1631 129.0493 120.7877 108.2688 131.2777 120.4535 119.5603 120.4298 119.8847 118.4723 120.3555 121.162 119.3904 120.7124 119.8971 120.9124 120.7417 118.3454 107.5322 111.6078 110.8302 110.7201 110.4056 105.7827 112.2156 108.6595 108.6064 110.5771 110.8297 105.7115 118.3862 121.3591 120.2548 118.4548 121.0962 120.449 120.9414 119.1696 119.889 120.9765 119.1902 119.8333 109.8552 107.5694 107.5875 112.0278 112.0222 107.5726 109.9887 107.2524 107.3607 112.4061 111.8978 107.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 24 24 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 8 8 31 31 15 15 32 32 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 10 12 10 12 19 26 27 19 26 27 20 28 29 20 28 29 7 21 22 7 21 22 8 11 8 11 9 23 9 23 8 15 8 15 8 15 7 16 7 16 12 24 12 24 6 16 6 16 17 30 17 30 18 31 18 31 4 23 4 23 11 25 11 25 9 25 9 25 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 17 33 17 33 16 33 16 33 -169.4499 14.6224 -18.2613 165.8109 -96.314 25.3014 142.9278 111.1619 -127.2227 -9.5963 -72.2134 50.3771 164.9134 80.2838 -157.1258 -42.5895 -0.0985 -120.4081 120.072 179.7368 59.4272 -60.0927 0.0774 -179.8692 -179.771 0.2824 179.7656 0.9132 -0.4158 -179.2682 0.0853 -179.9369 120.4114 -59.6107 -120.0662 59.9117 -0.0211 179.9683 179.9167 -0.0938 -0.1948 179.8787 179.8731 -0.0534 -0.0432 179.966 179.9768 -0.014 -179.9718 0.0168 0.004 179.9926 -179.9756 0.0426 0.0128 -179.9691 -175.4779 3.3648 0.4723 179.315 175.5127 -4.2061 -0.4018 179.8794 0.2613 179.9867 -179.8116 -0.0862 179.3264 -61.1808 59.8146 57.1587 176.6515 -62.3532 -59.6484 59.8444 -179.1602 179.0022 -61.5693 59.7659 57.5038 176.9323 -61.7325 -59.3879 60.0405 -178.6242 0.0067 179.9965 -179.982 0.0078 -0.0022 -179.9936 179.9798 -0.0116 -0.0078 179.9836 -179.9975 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57732 LenC2= 10390 LenP2D= 33366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 2.75D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00342 0.00383 0.00560 0.00771 0.00897 0.01332 0.01508 0.01588 0.01715 0.01810 0.01904 0.01929 0.02000 0.02040 0.02081 0.02086 0.02136 0.02137 0.02168 0.02175 0.02192 0.02335 0.02386 0.04283 0.04719 0.04786 0.04957 0.05383 0.05459 0.05577 0.05660 0.05698 0.07098 0.08512 0.08892 0.08948 0.09302 0.12599 0.12748 0.14305 0.15508 0.15837 0.15975 0.15994 0.16000 0.16000 0.16001 0.16037 0.16066 0.16077 0.16135 0.16558 0.21714 0.21924 0.22036 0.22269 0.22474 0.22568 0.22727 0.23466 0.24184 0.24546 0.24597 0.24984 0.25003 0.27202 0.29197 0.29401 0.30120 0.30410 0.31975 0.32023 0.32289 0.32489 0.32948 0.32989 0.33012 0.33156 0.33275 0.33343 0.33455 0.33985 0.34904 0.34976 0.35006 0.35032 0.35232 0.35293 0.35339 0.35801 0.36289 0.38549 0.39779 0.41532 0.41983 0.43400 0.43759 0.43888 0.45512 0.46883 0.47026 0.48137 0.50593 0.53072 RFO step: Lambda=-7.89490833D-08. 1 2 0.00132125 0.00000083 0.00000046 0.00000006 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 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 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 3.84229 3.84306 2.68127 2.78307 2.78222 2.88363 2.69619 2.64791 2.88442 2.09370 2.09352 2.78346 2.66594 2.70239 2.65487 2.67041 2.70576 2.70568 2.06840 2.66318 2.07080 2.06700 2.91359 2.08629 2.08674 2.91370 2.08657 2.08703 2.68130 2.07189 2.67346 2.07121 2.67813 2.07070 2.07110 2.07973 2.07800 2.07967 2.07799 2.11949 2.11881 2.04481 1.91685 2.24568 2.12065 1.79621 1.95302 1.95206 1.95299 1.95271 1.85930 1.90023 2.07891 2.30405 1.91848 2.25997 2.10473 1.89301 2.28957 2.10060 2.10988 2.10860 2.06470 2.09076 2.08073 2.11168 2.09232 2.11092 2.07992 2.11899 2.10208 2.06210 1.92777 1.93659 1.90618 1.92564 1.90725 1.85892 1.92762 1.93663 1.90701 1.92477 1.90726 1.85909 2.07717 2.10939 2.09662 2.07449 2.11083 2.09787 2.10238 2.09185 2.08895 2.10699 2.08977 2.08642 1.92123 1.83844 1.84096 1.96191 1.96476 1.92836 1.92098 1.83853 1.84105 1.96173 1.96566 1.92768 -3.09384 0.04852 0.06106 -3.07977 -1.46720 0.67396 2.71797 1.66163 -2.48039 -0.43639 -1.48870 0.65128 2.69602 1.66565 -2.47755 -0.43281 0.00299 -2.09669 2.10187 3.14000 1.04031 -1.04431 -0.00294 3.13969 -3.14033 0.00230 3.13889 -0.00826 -0.00776 3.12827 -0.00199 3.13852 2.09771 -1.04496 -2.10042 1.04009 0.00161 -3.13884 -3.14120 0.00153 0.00464 3.13940 -3.13564 -0.00087 0.00035 3.14095 -3.14028 0.00032 -3.14055 0.00091 -0.00014 3.14132 3.14000 -0.00079 -0.00034 -3.14113 -3.13465 0.01260 0.00619 -3.12974 3.14152 0.00621 0.00068 -3.13463 -0.00612 3.12933 -3.14101 -0.00556 3.10772 -1.13196 1.05928 0.96017 3.00367 -1.08827 -1.07809 0.96542 -3.12652 3.11281 -1.12703 1.06387 0.96591 3.00925 -1.08303 -1.07206 0.97128 -3.12100 -0.00001 3.14153 -3.14147 0.00007 0.00019 -3.14103 3.14098 -0.00023 -0.00001 3.14121 -3.14155 -0.00034 -0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 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0.00014 -0.00005 -0.00010 -0.00013 0.00004 0.00010 0.00125 0.00140 0.00176 0.00191 -0.00051 -0.00072 -0.00053 -0.00100 -0.00121 -0.00102 -0.00143 -0.00145 -0.00138 -0.00094 -0.00095 -0.00088 0.00010 0.00015 0.00011 0.00003 0.00008 0.00005 -0.00008 0.00003 -0.00002 0.00009 0.00008 0.00008 0.00001 0.00000 -0.00009 -0.00006 -0.00013 -0.00010 -0.00011 -0.00007 0.00002 -0.00002 -0.00011 -0.00014 -0.00012 -0.00021 0.00001 -0.00008 0.00005 0.00008 0.00002 0.00005 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00008 0.00008 -0.00007 -0.00007 -0.00011 0.00039 0.00004 0.00054 0.00006 -0.00044 0.00015 -0.00035 0.00006 -0.00002 -0.00001 0.00022 0.00014 0.00014 0.00034 0.00025 0.00026 0.00037 0.00031 0.00037 0.00040 0.00035 0.00040 0.00045 0.00040 0.00046 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00020 -0.00010 -0.00016 -0.00008 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00010 -0.00002 0.00006 0.00014 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00012 0.00013 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00015 -0.00015 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00010 0.00025 -0.00011 -0.00007 0.00007 0.00000 -0.00003 0.00004 0.00008 -0.00016 0.00006 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00005 0.00006 0.00000 -0.00004 0.00004 0.00006 0.00004 0.00003 -0.00012 0.00005 -0.00006 0.00016 0.00001 -0.00005 -0.00015 0.00002 0.00003 0.00112 0.00151 0.00136 0.00175 -0.00055 -0.00078 -0.00060 -0.00078 -0.00101 -0.00083 -0.00188 -0.00179 -0.00171 -0.00165 -0.00156 -0.00148 0.00002 0.00009 0.00008 -0.00004 0.00004 0.00002 0.00000 0.00010 0.00005 0.00015 0.00006 0.00012 0.00000 0.00006 -0.00003 -0.00002 -0.00010 -0.00009 -0.00009 -0.00008 -0.00002 -0.00003 -0.00014 -0.00015 -0.00012 -0.00024 0.00002 -0.00010 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00020 0.00014 -0.00018 -0.00025 -0.00016 0.00024 0.00022 0.00063 -0.00007 -0.00047 0.00005 -0.00035 0.00025 0.00027 0.00014 0.00048 0.00050 0.00037 0.00050 0.00052 0.00039 0.00048 0.00049 0.00042 0.00045 0.00047 0.00040 0.00043 0.00044 0.00038 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 3.84208 3.84296 2.68111 2.78299 2.78222 2.88363 2.69614 2.64789 2.88442 2.09371 2.09350 2.78343 2.66594 2.70235 2.65485 2.67040 2.70574 2.70569 2.06839 2.66314 2.07078 2.06702 2.91369 2.08626 2.08681 2.91385 2.08655 2.08702 2.68127 2.07188 2.67342 2.07119 2.67811 2.07068 2.07109 2.07974 2.07801 2.07967 2.07798 2.11937 2.11895 2.04479 1.91684 2.24570 2.12064 1.79620 1.95298 1.95210 1.95295 1.95274 1.85931 1.90024 2.07894 2.30400 1.91847 2.25998 2.10473 1.89302 2.28957 2.10059 2.11003 2.10845 2.06471 2.09076 2.08074 2.11167 2.09230 2.11094 2.07992 2.11899 2.10207 2.06211 1.92774 1.93648 1.90643 1.92553 1.90718 1.85898 1.92762 1.93660 1.90705 1.92485 1.90709 1.85915 2.07719 2.10942 2.09658 2.07450 2.11086 2.09783 2.10237 2.09181 2.08901 2.10699 2.08972 2.08647 1.92129 1.83849 1.84099 1.96179 1.96482 1.92830 1.92114 1.83854 1.84099 1.96158 1.96568 1.92770 -3.09273 0.05003 0.06241 -3.07802 -1.46774 0.67319 2.71736 1.66085 -2.48140 -0.43723 -1.49058 0.64949 2.69432 1.66400 -2.47912 -0.43429 0.00301 -2.09660 2.10194 3.13996 1.04035 -1.04429 -0.00294 3.13979 -3.14028 0.00246 3.13895 -0.00814 -0.00777 3.12833 -0.00203 3.13850 2.09761 -1.04504 -2.10051 1.04002 0.00159 -3.13887 -3.14134 0.00138 0.00452 3.13917 -3.13562 -0.00097 0.00038 3.14099 -3.14026 0.00035 -3.14058 0.00087 -0.00015 3.14130 3.13999 -0.00080 -0.00037 -3.14116 -3.13445 0.01274 0.00601 -3.12999 3.14136 0.00645 0.00090 -3.13401 -0.00619 3.12886 -3.14096 -0.00591 3.10797 -1.13169 1.05942 0.96064 3.00417 -1.08790 -1.07759 0.96594 -3.12613 3.11329 -1.12654 1.06430 0.96636 3.00972 -1.08263 -1.07164 0.97172 -3.12063 -0.00002 3.14152 -3.14148 0.00006 0.00019 -3.14102 3.14099 -0.00022 0.00000 3.14121 -3.14154 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.006386 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531247e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 9 13 14 5 6 10 7 21 22 8 11 8 15 16 10 12 23 12 24 25 19 26 27 20 28 29 17 30 18 31 18 32 33 34 35 36 37 2.0332 2.0337 1.4189 1.4727 1.4723 1.526 1.4268 1.4012 1.5264 1.1079 1.1078 1.4729 1.4108 1.43 1.4049 1.4131 1.4318 1.4318 1.0946 1.4093 1.0958 1.0938 1.5418 1.104 1.1043 1.5419 1.1042 1.1044 1.4189 1.0964 1.4147 1.096 1.4172 1.0958 1.096 1.1005 1.0996 1.1005 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 3 3 3 19 19 26 3 3 3 20 20 28 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 6 10 10 7 21 22 21 22 22 8 11 11 8 15 15 7 16 16 10 12 12 9 23 23 12 24 24 11 25 25 19 26 27 26 27 27 20 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 121.4379 121.399 117.159 109.8272 128.6678 121.5045 102.9152 111.8996 111.8448 111.8981 111.8819 106.5299 108.8752 119.1125 132.0123 109.9208 129.4869 120.5923 108.4614 131.1829 120.3557 120.887 120.8142 118.2989 119.7915 119.2171 120.9906 119.8813 120.9469 119.1707 121.4093 120.4404 118.1494 110.4532 110.9584 109.216 110.3308 109.2774 106.5081 110.4445 110.9607 109.2634 110.2811 109.2777 106.5182 119.0131 120.8593 120.1276 118.8595 120.9416 120.1989 120.4576 119.8543 119.6881 120.7218 119.7348 119.5433 110.0783 105.3351 105.4794 112.4089 112.5727 110.4867 110.0642 105.3399 105.4842 112.3989 112.6239 110.4478 -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 = 0.0001|-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 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 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 24 24 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 8 8 31 31 15 15 32 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 10 12 10 12 19 26 27 19 26 27 20 28 29 20 28 29 7 21 22 7 21 22 8 11 8 11 9 23 9 23 8 15 8 15 8 15 7 16 7 16 12 24 12 24 6 16 6 16 17 30 17 30 18 31 18 31 4 23 4 23 11 25 11 25 9 25 9 25 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 17 33 17 33 16 33 16 -177.264 2.7799 3.4983 -176.4578 -84.0643 38.6153 155.728 95.2044 -142.116 -25.0033 -85.2963 37.3156 154.4708 95.4347 -141.9534 -24.7982 0.1714 -120.1317 120.4281 179.9086 59.6054 -59.8348 -0.1683 179.8911 -179.9275 0.1318 179.8451 -0.4734 -0.4449 179.2366 -0.1141 179.8241 120.1901 -59.8717 -120.3452 59.593 0.0924 -179.8424 -179.9774 0.0878 0.2656 179.8746 -179.6588 -0.0498 0.0199 179.963 -179.9248 0.0184 -179.9405 0.0519 -0.0079 179.9845 179.9087 -0.045 -0.0196 -179.9734 -179.6024 0.7219 0.3548 -179.3209 179.9959 0.3559 0.0387 -179.6013 -0.3505 179.2975 -179.9664 -0.3184 178.0591 -64.8567 60.6925 55.0136 172.0978 -62.3531 -61.7699 55.3143 -179.1366 178.3509 -64.5743 60.9554 55.3424 172.4172 -62.0531 -61.4247 55.65 -178.8203 -0.0008 179.9962 -179.9932 0.0038 0.011 -179.9676 179.9651 -0.0134 -0.0008 179.9778 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.525950 0.000000 7.277694 7.327140 4.277136 1.426760 2.416834 0.000000 9.532114 8.179514 6.129042 2.387365 1.526371 2.355548 0.000000 8.668428 8.469253 5.726413 2.359011 2.421210 1.472944 1.430041 0.000000 5.088153 5.096927 1.418867 2.450948 3.914716 2.858320 4.780854 4.309590 0.000000 6.462702 4.908742 2.479738 1.401212 2.638902 2.467480 3.766626 3.694007 1.431825 0.000000 6.111297 7.457307 3.772630 2.446311 3.746858 1.410754 3.744214 2.634636 2.477753 2.845608 0.000000 4.892081 6.472506 2.478807 2.807142 4.318681 2.440773 4.742323 3.868763 1.431782 2.458428 1.409296 0.000000 2.943417 5.148644 1.472737 4.972931 6.423551 5.192592 7.281526 6.664712 2.522284 3.835560 4.330108 2.921191 0.000000 5.149465 2.943575 1.472286 4.322729 5.415471 5.205114 6.673900 6.562389 2.521410 2.922061 4.998552 3.833884 2.513177 0.000000 10.905320 9.323415 7.523612 3.772956 2.651562 3.689649 1.404896 2.462453 6.184237 5.128189 5.029586 6.113693 8.686408 8.008640 0.000000 9.362838 9.836310 6.869966 3.746136 3.760881 2.628230 2.466665 1.413121 5.457709 5.030953 3.347673 4.735705 7.642137 7.832050 2.859191 0.000000 11.461730 10.580081 8.423157 4.756659 3.903452 4.272856 2.433223 2.820869 7.027637 6.156019 5.428027 6.689496 9.453743 9.075867 1.418882 2.461402 0.000000 10.761649 10.804667 8.138445 4.743111 4.328944 3.861418 2.818660 2.434800 6.719595 6.112990 4.738450 6.107591 8.992516 8.995928 2.461766 1.414734 1.417204 0.000000 2.033250 6.135931 2.476501 5.587290 7.032531 5.673133 7.796178 7.100448 3.280510 4.563473 4.722045 3.415620 1.541807 3.368624 9.179575 7.980805 9.872821 9.339135 0.000000 6.139978 2.033661 2.476054 4.741994 5.662571 5.713830 6.973076 6.985882 3.290898 3.432174 5.634171 4.575273 3.370754 1.541866 8.247656 8.278835 9.366145 9.376577 4.586627 0.000000 9.421053 6.396851 5.410995 2.194816 1.107938 3.180405 2.195169 3.184955 4.336379 3.006329 4.437824 4.890837 6.759871 5.544734 3.023097 4.454261 4.332067 4.903732 7.559143 5.490750 0.000000 9.178751 6.717986 5.407421 2.194061 1.107844 3.181733 2.194896 3.185738 4.334768 3.006719 4.439636 4.890013 6.771502 5.515733 3.021248 4.454546 4.330402 4.902953 7.231018 5.900622 1.775750 0.000000 6.939190 4.049921 2.738096 2.158401 2.898552 3.450274 4.285006 4.514659 2.205009 1.094552 3.939836 3.462153 4.205802 2.583664 5.541767 5.904207 6.718221 6.866453 4.984633 2.919572 3.011059 3.017381 0.000000 6.302305 8.483415 4.643487 3.449720 4.603211 2.186555 4.291316 2.964132 3.461372 3.941290 1.095820 2.166194 4.946593 5.960944 5.424893 3.197737 5.545958 4.606139 5.196964 6.607102 5.313553 5.315234 5.035600 0.000000 4.028240 6.934263 2.726740 3.900742 5.409555 3.419486 5.763018 4.773459 2.198483 3.457924 2.153373 1.093811 2.570865 4.193703 7.108807 5.457699 7.579201 6.864458 2.898419 4.981774 5.971030 5.967397 4.382781 2.459459 0.000000 3.055117 5.864989 2.133297 5.044350 6.538080 5.019633 7.225134 6.457661 2.716248 4.099143 3.987374 2.657142 1.104015 3.370558 8.615577 7.305362 9.263967 8.685004 2.186053 3.943858 6.858754 7.043934 4.654185 4.440598 2.064026 0.000000 3.103723 4.730299 2.111599 5.800495 7.186917 6.150623 8.150150 7.619659 3.389869 4.561317 5.355403 3.954447 1.104257 2.572665 9.550324 8.640039 10.380050 9.973711 2.172721 3.142662 7.403573 7.512824 4.726842 5.987124 3.614072 1.769480 0.000000 5.864145 3.057441 2.133046 3.975064 4.875542 5.027855 6.215247 6.275879 2.708774 2.647768 5.064604 4.090849 3.370074 1.104165 7.491639 7.601643 8.630287 8.674646 3.940594 2.185583 5.056246 4.782695 2.067345 6.088745 4.639480 4.229463 3.593412 0.000000 4.732481 3.100403 2.111922 5.340946 6.448614 6.153062 7.694965 7.537362 3.386372 3.951554 5.816876 4.555991 2.572582 1.104407 9.032668 8.772834 10.084783 9.967195 3.140314 2.172888 6.617247 6.472664 3.624335 6.710151 4.711657 3.593517 2.320719 1.769837 0.000000 11.636152 9.362722 8.041901 4.325692 2.947424 4.535257 2.180821 3.461456 6.776627 5.576843 5.923963 6.894122 9.298545 8.347875 1.096398 3.955563 2.185629 3.454219 9.829781 8.503367 3.069824 3.067078 5.792730 6.416832 7.932057 9.310634 10.101845 7.743163 9.373168 0.000000 8.951815 10.246581 6.930080 4.282804 4.609225 2.951360 3.465983 2.188817 5.564138 5.416505 3.191823 4.593309 7.504074 8.044753 3.955211 1.096038 3.453434 2.182358 7.762232 8.555197 5.321717 5.322250 6.392638 2.690098 5.122638 7.057611 8.530161 7.928678 8.924802 5.051566 0.000000 12.549528 11.489086 9.492760 5.795382 4.819640 5.367048 3.427498 3.916588 8.104607 7.187788 6.518460 7.785255 10.543036 10.100305 2.182166 3.449262 1.095768 2.178862 10.957127 10.355483 5.146155 5.143978 7.689198 6.598775 8.670801 10.356553 11.462116 9.617806 11.114035 2.514665 4.351515 0.000000 11.404733 11.853385 9.045205 5.776775 5.423837 4.786411 3.914565 3.429960 7.630947 7.123832 5.489320 6.891115 9.806609 9.974588 3.450061 2.177317 2.177468 1.095977 10.099152 10.373413 5.983999 5.983032 7.917984 5.169103 7.548895 9.431183 10.808160 9.689159 10.926553 4.352838 2.509639 2.500322 0.000000 2.555166 5.833838 2.806554 5.972795 7.319771 6.251119 8.210037 7.658330 3.768913 4.856035 5.467417 4.189885 2.209541 3.235768 9.575896 8.623109 10.360829 9.934327 1.100543 4.587538 7.839936 7.364217 5.076315 6.037960 3.856691 3.113224 2.514853 3.663693 2.733836 10.140532 8.494986 11.427602 10.739827 0.000000 2.556703 6.773236 2.776074 5.146222 6.587438 5.045826 7.193382 6.405760 3.096697 4.338529 4.047036 2.912297 2.210868 3.865089 8.544111 7.191469 9.143653 8.544383 1.099628 5.154794 7.243396 6.781116 4.931382 4.428313 2.401149 2.576409 3.107374 4.229760 3.856048 9.252970 6.927314 10.219388 9.260398 1.807619 0.000000 5.839528 2.555593 2.803777 5.484265 6.507328 6.288143 7.725529 7.604848 3.779112 4.206421 6.017122 4.868668 3.236799 2.209447 9.020996 8.823115 10.067572 9.977090 4.588051 1.100515 6.319052 6.850433 3.876931 6.893699 5.072819 3.664745 2.736370 3.113084 2.516854 9.339325 8.997621 11.074562 10.930455 4.693381 5.297364 0.000000 6.779891 2.557145 2.778472 4.083835 4.879669 5.105045 6.173061 6.270005 3.114457 2.938463 5.207923 4.359486 3.871056 2.211550 7.400786 7.571161 8.528780 8.599470 5.158056 1.099623 4.579495 5.230831 2.424775 6.205162 4.937388 4.238102 3.861757 2.574651 3.107944 7.632701 7.920991 9.492806 9.605919 5.299740 5.554240 1.807165 0.000000 0.1862527 0.0991043 0.0655890 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= 229 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57732 LenC2= 10357 LenP2D= 33128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 2.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -738.266251884732 -738.358887232447 -0.092635347714 -738.527971616357 -0.169084383910 -738.533285958765 -0.005314342408 -738.544360314781 -0.011074356016 -738.545931854887 -0.001571540106 -738.545947408832 -0.000015553945 -738.545959862063 -0.000012453231 -738.545960081287 -0.000000219224 -738.545960183937 -0.000000102650 -738.545960188425 -0.000000004488 -738.545960189212 -0.000000000787 -738.545960189250 -0.000000000038 -738.545960189242 0.000000000008 -738.545960189 14 7.175978644910e+02 -4.440829740749e+03 1.616033649659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907013. IVT= 188544 IEndB= 188544 NGot= 939524096 MDV= 548272992 LenX= 548272992 LenY= 548216855 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.90590321e-01 -2.39375527e-01 -1.17429579e-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 35 35 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 1 1 0.012359839 0.014663168 0.005434222 0.007079353 -0.018123977 -0.001614624 0.011756997 -0.005104094 0.015513395 -0.010018713 0.002406454 0.001872700 0.000536769 -0.004498397 -0.001703537 -0.009944669 -0.013426574 -0.004801918 0.010237554 0.004182145 0.001259084 0.010947865 -0.013163765 -0.005122243 0.012561745 -0.004713303 -0.007594498 0.005607990 0.002354894 0.000325985 0.003159580 0.009657266 0.004426174 -0.000278852 0.006725597 0.002377177 -0.004780169 -0.003258277 0.002235408 -0.001983044 0.004734646 -0.018145518 -0.006861607 -0.003082072 -0.001015615 -0.007105882 0.008795255 0.003340713 -0.010599189 -0.009164357 -0.003069866 -0.001667864 0.012854415 0.004693243 -0.010453065 -0.007524818 -0.011330358 -0.010125734 0.014608937 0.009861333 0.000139301 -0.001083328 0.000150949 0.000089044 -0.000713468 -0.000684551 0.000501434 -0.004354487 -0.001144639 -0.000603118 0.004121274 0.001562073 0.002024965 0.003236302 -0.000170029 0.003177891 -0.003140657 -0.005439344 -0.004311039 0.001365174 -0.004252565 0.006910756 0.002010819 0.006461275 -0.005527276 -0.000821316 0.003935422 -0.001690015 -0.005971296 -0.002116063 0.001037425 0.006051043 0.002176934 -0.005244382 -0.000532916 -0.000036282 -0.004047120 0.002876847 0.001138398 0.001241099 -0.000186467 0.003030760 0.001802935 -0.000518456 0.003281950 0.001815028 -0.000492017 -0.001864686 0.002254165 -0.000770193 -0.002970858 0.018145518 0.006490306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.555784047449 -738.555793426418 -0.000009378969 -738.555793234267 0.000000192151 -738.555793484896 -0.000000250629 -738.555793489582 -0.000000004686 -738.555793491669 -0.000000002087 -738.555793491802 -0.000000000133 -738.555793491794 0.000000000008 -738.555793492 8 7.170033962794e+02 -4.412424998619e+03 1.602114138249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907013. IVT= 188544 IEndB= 188544 NGot= 939524096 MDV= 548272992 LenX= 548272992 LenY= 548216855 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.82756 -1.65126 -1.31454 -0.10126 -1.01264 -0.04218 0.76760 -0.26537 0.83337 -0.88100 -0.09611 0.07868 0.11299 -0.10245 -0.15559 0.09218 -0.04393 -0.03724 -0.00936 -0.10136 0.12329 -0.04197 0.09737 0.00960 -0.03080 0.06075 -0.03115 -0.00451 -0.00661 0.00156 -0.00635 0.05731 0.04747 0.03952 -0.01500 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 36 H 1S 2S 37 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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|36 H 1S|2S|37 H 1S|2S 1.21379 0.76871 1.20002 1.12808 1.32464 0.41602 0.36099 0.53485 0.02641 0.02542 0.02422 1.21378 0.76862 1.30230 1.03718 1.31336 0.50447 0.28304 0.52487 0.02790 0.02434 0.02376 1.15911 0.83117 0.80494 0.73913 0.93765 0.95336 1.19497 0.04561 0.11767 0.39648 1.17439 0.81367 0.75237 0.45055 0.92319 0.89126 0.76631 -0.10893 -0.13862 0.17656 1.17421 0.81413 0.72003 0.69266 0.85932 0.91247 0.92841 0.19136 0.16805 0.24099 1.17431 0.81375 0.74995 0.45864 0.90721 0.90795 0.80955 -0.05440 -0.14370 0.18908 1.17439 0.81377 0.75322 0.42676 0.91763 0.88784 0.77818 -0.08765 -0.12051 0.18282 1.17436 0.81373 0.75377 0.45305 0.91098 0.91017 0.78661 -0.06343 -0.11671 0.19179 1.17441 0.81407 0.76463 0.31118 0.82063 0.93431 0.81037 -0.09493 -0.18466 0.16833 1.17425 0.81394 0.73675 0.59969 0.91851 0.91074 0.82534 0.13763 0.21145 0.27230 1.17436 0.81398 0.74722 0.57011 0.91803 0.92675 0.77309 0.11685 0.15804 0.23423 1.17430 0.81408 0.74440 0.54440 0.92530 0.89648 0.81569 0.08728 0.11478 0.26433 1.17432 0.81421 0.73499 0.64233 0.88738 0.84859 0.90264 0.16116 0.09595 0.12926 1.17432 0.81421 0.73486 0.64259 0.94120 0.80029 0.89740 0.19637 0.06188 0.12718 1.17436 0.81404 0.74835 0.56801 0.91876 0.92268 0.77993 0.04833 0.20556 0.24427 1.17436 0.81404 0.74878 0.54853 0.91475 0.92259 0.78214 0.05977 0.18888 0.24480 1.17441 0.81417 0.75480 0.52197 0.93291 0.89658 0.77237 0.14197 0.00010 0.23091 1.17442 0.81414 0.75494 0.52371 0.92269 0.90907 0.76939 0.06270 0.07078 0.23361 1.17451 0.81410 0.73312 0.79995 0.87001 0.79327 0.91107 0.25318 0.16269 0.16133 1.17451 0.81410 0.73334 0.79991 0.93789 0.73017 0.90570 0.29916 0.11982 0.15860 0.50543 0.24966 0.50547 0.24919 0.51774 0.23607 0.51622 0.24453 0.51816 0.24885 0.51263 0.23148 0.51390 0.23358 0.51283 0.23140 0.51389 0.23178 0.51650 0.24359 0.51650 0.24663 0.51607 0.25942 0.51617 0.25954 0.51046 0.20552 0.51049 0.17967 0.51040 0.20481 0.51090 0.17944 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 Br Br 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 H H -0.023153 -0.023633 -0.180080 0.299234 -0.701642 0.187669 0.273550 0.185678 0.481665 -0.600589 -0.432671 -0.381038 -0.390815 -0.390313 -0.424295 -0.398627 -0.240177 -0.235455 -0.673220 -0.673190 0.244915 0.245340 0.246196 0.239244 0.232993 0.255882 0.252521 0.255778 0.254335 0.239909 0.236868 0.224518 0.224299 0.284016 0.309839 0.284785 0.309660 0.00000 -3.08687845e-01 -1.47506859e-01 -4.42339289e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7846 -0.3749 -0.1124 0.8768 -141.7425 -145.5827 -139.4937 -0.0638 0.9278 4.5588 0.5305 -3.3097 2.7792 -0.0638 0.9278 4.5588 -423.7420 40.6917 0.8348 -202.3524 -9.0324 4.0276 -79.0732 2.7254 4.9421 -5.3434 -11181.6141 -4106.3577 -331.8773 -140.1344 59.9963 20.5318 85.8021 25.8962 5.3215 -2806.7574 -1965.0780 -713.4896 97.4464 6.7437 -3.8023 0 -738.5557935 9.055E-9 1.325E-5 0.3944167,-2.4607033,2.0662866,-0.0474071,0.6897676,3.3893332 C01 [X(C17H17Br2N1)] -0.3086878 -0.1475069 -0.0442339 @ -0.000005877 -0.000005028 0.000004037 -0.000003207 0.000007531 -0.000007323 -0.000037105 0.000051353 -0.000008132 0.000000812 0.000006015 -0.000001341 0.000000381 -0.000002418 -0.000015390 0.000006118 -0.000009399 0.000000357 -0.000005034 0.000004326 0.000004162 -0.000000336 -0.000003936 0.000003076 0.000031253 -0.000024855 0.000022751 -0.000022120 0.000001723 0.000001098 0.000009851 -0.000000714 0.000002412 0.000001873 -0.000000942 -0.000002351 -0.000015163 -0.000040206 0.000046323 -0.000001381 0.000021227 -0.000029410 -0.000005167 -0.000000746 0.000000947 -0.000011371 -0.000004095 0.000007436 0.000005027 -0.000008156 0.000001839 0.000010849 -0.000002293 0.000008759 -0.000017605 0.000024285 -0.000002191 0.000022226 -0.000018250 0.000015700 0.000000861 0.000002505 -0.000004722 -0.000000026 0.000004346 -0.000002001 -0.000014243 0.000013537 -0.000011399 0.000000217 -0.000011388 0.000006783 0.000014549 0.000004832 -0.000005344 -0.000010067 0.000000432 -0.000011157 0.000022490 0.000005896 0.000012465 -0.000004985 0.000000740 -0.000022993 -0.000003383 -0.000001002 -0.000002787 0.000004066 0.000007758 -0.000001607 -0.000001951 -0.000014145 0.000008033 0.000007533 -0.000001363 0.000003260 0.000002363 -0.000009030 0.000009018 0.000003608 0.000006518 -0.000002167 -0.000005191 0.000013435 0.000000142 0.000008033 -0.000004081 -0.000014158 0.000012104 -0.000014412 -0.000014125 377.9965999999998 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrBrNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241801 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.9965999999998 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrBrNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11108.inp" -scrdir="/scratch/" chk=000241801-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 000241801 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 79 79 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 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 3 3 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 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 (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| 0.000072 0.000020 0.018410 0.004905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.656560e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.7516711962 236 538 236 70 70 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 37 37 37 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 0 377.9965999999998 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrBrNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.648725 0.000000 4.290143 4.289997 0.000000 7.408478 6.142765 3.752546 0.000000 8.900962 6.720293 5.115572 1.525950 0.000000 7.277694 7.327140 4.277136 1.426760 2.416834 0.000000 9.532115 8.179514 6.129042 2.387365 1.526371 2.355549 0.000000 8.668428 8.469252 5.726413 2.359011 2.421209 1.472944 1.430041 0.000000 5.088153 5.096927 1.418867 2.450949 3.914716 2.858319 4.780854 4.309590 0.000000 6.462702 4.908741 2.479738 1.401212 2.638902 2.467480 3.766627 3.694007 1.431824 0.000000 6.111297 7.457306 3.772630 2.446311 3.746857 1.410754 3.744215 2.634637 2.477753 2.845608 0.000000 4.892081 6.472506 2.478807 2.807142 4.318681 2.440772 4.742323 3.868763 1.431782 2.458428 1.409295 0.000000 2.943417 5.148644 1.472737 4.972932 6.423551 5.192592 7.281527 6.664712 2.522284 3.835560 4.330108 2.921192 0.000000 5.149465 2.943575 1.472286 4.322730 5.415471 5.205114 6.673901 6.562389 2.521410 2.922061 4.998552 3.833885 2.513177 0.000000 10.905319 9.323414 7.523612 3.772956 2.651562 3.689649 1.404895 2.462452 6.184237 5.128189 5.029586 6.113693 8.686408 8.008640 0.000000 9.362838 9.836310 6.869966 3.746135 3.760880 2.628230 2.466665 1.413121 5.457709 5.030953 3.347673 4.735705 7.642137 7.832050 2.859190 0.000000 11.461730 10.580080 8.423157 4.756659 3.903451 4.272856 2.433223 2.820869 7.027637 6.156019 5.428027 6.689495 9.453743 9.075868 1.418882 2.461401 0.000000 10.761649 10.804666 8.138446 4.743111 4.328944 3.861419 2.818660 2.434800 6.719595 6.112991 4.738450 6.107591 8.992516 8.995928 2.461766 1.414734 1.417204 0.000000 2.033250 6.135930 2.476501 5.587291 7.032531 5.673133 7.796179 7.100448 3.280510 4.563473 4.722044 3.415621 1.541807 3.368624 9.179575 7.980805 9.872820 9.339135 0.000000 6.139978 2.033662 2.476054 4.741994 5.662571 5.713829 6.973076 6.985881 3.290898 3.432174 5.634170 4.575273 3.370754 1.541866 8.247656 8.278834 9.366144 9.376577 4.586627 0.000000 9.421053 6.396851 5.410996 2.194816 1.107939 3.180406 2.195169 3.184954 4.336379 3.006329 4.437823 4.890837 6.759871 5.544734 3.023097 4.454261 4.332067 4.903732 7.559143 5.490749 0.000000 9.178751 6.717985 5.407421 2.194061 1.107845 3.181733 2.194897 3.185738 4.334768 3.006719 4.439637 4.890013 6.771503 5.515733 3.021249 4.454546 4.330402 4.902954 7.231018 5.900621 1.775751 0.000000 6.939190 4.049920 2.738096 2.158402 2.898553 3.450275 4.285007 4.514659 2.205010 1.094552 3.939836 3.462154 4.205802 2.583664 5.541768 5.904207 6.718221 6.866454 4.984633 2.919571 3.011060 3.017382 0.000000 6.302305 8.483415 4.643487 3.449720 4.603211 2.186554 4.291316 2.964132 3.461372 3.941289 1.095820 2.166193 4.946594 5.960944 5.424892 3.197736 5.545958 4.606139 5.196964 6.607101 5.313552 5.315233 5.035600 0.000000 4.028240 6.934263 2.726740 3.900742 5.409555 3.419485 5.763018 4.773459 2.198482 3.457924 2.153372 1.093811 2.570865 4.193703 7.108807 5.457699 7.579200 6.864457 2.898419 4.981774 5.971030 5.967397 4.382781 2.459460 0.000000 3.055117 5.864989 2.133296 5.044350 6.538080 5.019633 7.225134 6.457662 2.716249 4.099143 3.987374 2.657143 1.104015 3.370557 8.615577 7.305363 9.263968 8.685004 2.186053 3.943858 6.858754 7.043934 4.654185 4.440598 2.064027 0.000000 3.103723 4.730299 2.111600 5.800496 7.186918 6.150623 8.150151 7.619659 3.389869 4.561317 5.355402 3.954448 1.104257 2.572665 9.550325 8.640040 10.380050 9.973712 2.172721 3.142662 7.403574 7.512824 4.726842 5.987124 3.614072 1.769480 0.000000 5.864146 3.057440 2.133047 3.975064 4.875543 5.027855 6.215247 6.275879 2.708774 2.647767 5.064604 4.090849 3.370075 1.104166 7.491639 7.601643 8.630287 8.674646 3.940594 2.185584 5.056246 4.782694 2.067345 6.088745 4.639480 4.229463 3.593412 0.000000 4.732481 3.100403 2.111923 5.340947 6.448614 6.153063 7.694966 7.537363 3.386373 3.951554 5.816877 4.555992 2.572582 1.104407 9.032668 8.772834 10.084783 9.967195 3.140314 2.172889 6.617247 6.472664 3.624335 6.710152 4.711658 3.593518 2.320719 1.769837 0.000000 11.636153 9.362722 8.041902 4.325693 2.947424 4.535258 2.180821 3.461456 6.776627 5.576844 5.923964 6.894122 9.298546 8.347875 1.096399 3.955563 2.185629 3.454220 9.829781 8.503367 3.069824 3.067079 5.792731 6.416832 7.932057 9.310635 10.101846 7.743164 9.373168 0.000000 8.951815 10.246580 6.930080 4.282804 4.609225 2.951360 3.465984 2.188818 5.564138 5.416505 3.191824 4.593308 7.504075 8.044753 3.955210 1.096038 3.453434 2.182358 7.762232 8.555197 5.321717 5.322250 6.392638 2.690098 5.122637 7.057611 8.530161 7.928678 8.924802 5.051566 0.000000 12.549529 11.489086 9.492760 5.795382 4.819640 5.367049 3.427498 3.916588 8.104607 7.187789 6.518460 7.785255 10.543037 10.100305 2.182166 3.449262 1.095769 2.178863 10.957128 10.355482 5.146155 5.143979 7.689199 6.598775 8.670801 10.356554 11.462117 9.617806 11.114035 2.514665 4.351515 0.000000 11.404734 11.853385 9.045205 5.776775 5.423837 4.786412 3.914565 3.429960 7.630948 7.123832 5.489321 6.891115 9.806609 9.974589 3.450060 2.177318 2.177467 1.095977 10.099152 10.373413 5.983999 5.983032 7.917985 5.169103 7.548896 9.431183 10.808161 9.689159 10.926553 4.352838 2.509640 2.500321 0.000000 2.555167 5.833838 2.806554 5.972795 7.319771 6.251119 8.210038 7.658330 3.768913 4.856035 5.467417 4.189886 2.209541 3.235768 9.575896 8.623109 10.360829 9.934327 1.100544 4.587538 7.839936 7.364217 5.076315 6.037961 3.856692 3.113224 2.514854 3.663694 2.733836 10.140533 8.494986 11.427602 10.739827 0.000000 2.556703 6.773235 2.776073 5.146222 6.587438 5.045826 7.193383 6.405760 3.096696 4.338529 4.047036 2.912297 2.210868 3.865088 8.544111 7.191469 9.143652 8.544382 1.099628 5.154794 7.243396 6.781115 4.931382 4.428313 2.401149 2.576409 3.107374 4.229760 3.856048 9.252970 6.927314 10.219388 9.260398 1.807620 0.000000 5.839528 2.555592 2.803777 5.484265 6.507328 6.288143 7.725529 7.604848 3.779112 4.206421 6.017121 4.868669 3.236799 2.209447 9.020996 8.823115 10.067572 9.977090 4.588052 1.100514 6.319052 6.850432 3.876931 6.893699 5.072819 3.664745 2.736371 3.113084 2.516854 9.339325 8.997621 11.074562 10.930456 4.693381 5.297364 0.000000 6.779891 2.557144 2.778472 4.083836 4.879670 5.105045 6.173061 6.270005 3.114458 2.938463 5.207923 4.359487 3.871056 2.211550 7.400786 7.571161 8.528781 8.599470 5.158057 1.099623 4.579495 5.230831 2.424775 6.205162 4.937388 4.238103 3.861757 2.574651 3.107944 7.632701 7.920991 9.492807 9.605920 5.299740 5.554240 1.807165 0.000000 C17H17Br2N 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 0 377.9965999999998 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrBrNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1862527 0.0991043 0.0655890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57732 LenC2= 10357 LenP2D= 33128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 2.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -738.292966244380 -738.375474894620 -0.082508650240 -738.535267934284 -0.159793039663 -738.542351013040 -0.007083078757 -738.553806358338 -0.011455345297 -738.555752999020 -0.001946640682 -738.555772112834 -0.000019113815 -738.555783522336 -0.000011409501 -738.555784001523 -0.000000479187 -738.555784118438 -0.000000116915 -738.555784125889 -0.000000007451 -738.555784126984 -0.000000001095 -738.555784127018 -0.000000000034 -738.555784127055 -0.000000000037 -738.555784127 14 7.170033987792e+02 -4.412425009831e+03 1.602114155729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907401. IVT= 188932 IEndB= 188932 NGot= 939524096 MDV= 548272604 LenX= 548272604 LenY= 548216467 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523486 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729616. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 9.13D+02 2.17D+01. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.49D+02 2.98D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.50D-01 9.89D-02. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.10D-04 1.32D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.00D-08 2.54D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.72D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.98D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 533 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.193 1.011 259.330 -4.242 29.206 113.651 629.586 -1.940 485.002 -11.885 87.178 192.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3327.800S 2018-01-19T03:53:46.000+01:00 -14.04543 -9.96412 -9.96345 -9.96258 -9.96219 -9.96124 -9.91781 -9.91201 -9.91159 -9.91105 -9.91027 -9.90995 -9.90979 -9.90708 -9.90433 -9.90422 -9.90356 -9.90340 -0.89128 -0.80816 -0.77064 -0.76874 -0.75598 -0.72816 -0.70475 -0.69723 -0.67462 -0.67029 -0.63491 -0.62647 -0.59424 -0.58822 -0.56048 -0.53121 -0.52454 -0.51700 -0.48937 -0.46829 -0.46019 -0.43618 -0.43417 -0.42625 -0.41569 -0.41095 -0.40188 -0.39438 -0.38882 -0.38321 -0.38196 -0.36568 -0.36278 -0.35578 -0.35239 -0.34893 -0.33655 -0.33202 -0.32820 -0.31927 -0.31158 -0.29485 -0.29181 -0.27684 -0.25341 -0.25256 -0.25049 -0.24983 -0.23012 -0.22369 -0.21890 -0.17322 -0.07014 -0.06318 -0.05186 -0.04587 -0.02944 0.00412 0.02081 0.02537 0.03111 0.03729 0.03906 0.05879 0.07392 0.08435 0.08620 0.09297 0.09416 0.09677 0.10457 0.10836 0.11796 0.11995 0.12690 0.12887 0.13412 0.13704 0.13940 0.14248 0.15574 0.16112 0.16475 0.17073 0.17699 0.18069 0.19291 0.19644 0.20648 0.21264 0.21715 0.22602 0.23008 0.23340 0.23482 0.24280 0.25741 0.26130 0.26861 0.26982 0.27690 0.29239 0.29408 0.30055 0.30174 0.30671 0.31330 0.32597 0.32933 0.33687 0.34164 0.34813 0.35498 0.35847 0.36452 0.36506 0.37149 0.37770 0.38774 0.39160 0.39935 0.40728 0.40856 0.41131 0.41351 0.41502 0.41857 0.42221 0.43472 0.43622 0.44411 0.44916 0.45831 0.45927 0.46339 0.46885 0.47093 0.47877 0.48836 0.49203 0.50804 0.52029 0.52725 0.53060 0.54343 0.55376 0.56344 0.57162 0.59497 0.60843 0.61860 0.64067 0.64599 0.66365 0.69528 0.71419 0.72427 0.73482 0.76703 0.78557 0.82271 0.83436 0.85773 0.88896 0.89550 0.92258 0.92656 0.93510 0.94677 0.95522 0.97309 0.98616 0.99862 1.01057 1.01807 1.03404 1.06890 1.08188 1.09623 1.10003 1.11136 1.13458 1.14092 1.15493 1.16078 1.17422 1.18829 1.20365 1.21036 1.22934 1.27757 1.30387 1.39671 1.42539 1.45855 1.46962 1.47555 1.55043 6.29657 6.44520 22.27742 22.45441 22.47264 22.48434 22.53866 22.57105 22.57939 22.59944 22.61376 22.62404 22.64939 22.67205 22.70894 22.74142 22.76371 22.79666 22.82734 31.54044 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 Br Br 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 H H -0.023164 -0.023633 -0.180167 0.299280 -0.701622 0.187639 0.273530 0.185668 0.481638 -0.600558 -0.432702 -0.381059 -0.390800 -0.390277 -0.424258 -0.398609 -0.240193 -0.235434 -0.673173 -0.673188 0.244916 0.245342 0.246205 0.239250 0.233007 0.255888 0.252516 0.255764 0.254327 0.239901 0.236868 0.224526 0.224290 0.284002 0.309833 0.284783 0.309662 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 Br Br N C C C C C C C C C C C C C C C C C -0.023164 -0.023633 -0.180167 0.299280 -0.211364 0.187639 0.273530 0.185668 0.481638 -0.354353 -0.193451 -0.148052 0.117604 0.119814 -0.184357 -0.161740 -0.015667 -0.011143 -0.079338 -0.078743 0.00000 -3.13834901e-01 1.34688566e-01 4.87077790e-02 3.83192746e+02 1.01101705e+00 2.59329706e+02 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