Gaussian 09 GINC-KIMIK2022 CBGUSER 000259244 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 334.0800999999998 0 1 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14723.inp" -scrdir="/scratch/" chk=000259244.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 000259244 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 79 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 20 20 20 21 21 21 16 6 29 19 20 19 15 19 30 7 8 22 9 11 10 13 10 12 14 15 23 16 24 17 25 18 26 16 18 27 28 21 31 32 33 34 35 1.8997 1.4204 0.9836 1.3792 1.4777 1.2114 1.4194 1.4059 1.0322 1.5301 1.5242 1.1144 1.4299 1.3765 1.4276 1.3811 1.4704 1.3858 1.3862 1.4193 1.0984 1.4017 1.0903 1.4098 1.0891 1.4084 1.0868 1.4071 1.3935 1.0891 1.0898 1.5115 1.1037 1.1038 1.0973 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 19 15 15 19 2 2 2 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 9 9 16 8 8 17 10 10 18 5 5 11 1 1 12 13 13 18 14 14 17 3 3 4 3 3 3 21 21 31 20 20 20 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 20 19 30 30 7 8 22 8 22 22 9 11 11 10 13 13 10 12 12 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 11 16 16 12 15 15 18 27 27 17 28 28 4 5 5 21 31 32 31 32 32 33 34 35 34 35 35 110.7684 115.2869 123.6763 119.7478 116.5759 112.8196 113.0536 103.1554 102.5151 112.5672 113.1068 109.9159 128.2088 121.8736 110.3028 128.7861 120.9098 108.6961 120.4479 130.8537 108.5223 120.5795 130.8961 117.9466 121.2535 120.7996 117.7646 121.4163 120.8191 118.3546 121.0499 120.5951 118.2794 121.2897 120.4309 122.7471 117.4737 119.7793 120.2783 117.5353 122.1865 120.823 119.2142 119.9627 121.0518 119.1134 119.8348 123.8816 106.885 129.2334 103.1644 107.4964 107.5565 113.8891 113.892 110.2146 111.1373 111.545 111.542 107.8927 107.8927 106.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 20 20 19 19 19 19 19 30 30 15 15 30 30 2 2 8 8 22 22 2 2 7 7 22 22 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 23 23 9 9 24 24 8 8 25 25 10 10 26 26 5 5 11 11 13 13 27 27 3 3 3 31 31 31 32 32 32 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 6 6 6 19 19 20 20 20 15 15 15 15 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 7 8 22 4 5 21 31 32 11 16 11 16 3 4 3 4 9 11 9 11 9 11 10 13 10 13 10 13 10 12 10 12 15 23 15 23 9 14 9 14 17 25 17 25 8 14 8 14 16 24 16 24 18 26 18 26 5 16 5 16 1 15 1 15 18 27 18 27 17 28 17 28 1 12 1 12 14 28 14 28 33 34 35 33 34 35 33 34 35 -58.9376 56.8204 179.3322 -0.0715 179.8693 179.5538 -59.7956 58.8723 -2.4811 177.5462 177.5219 -2.4507 179.7842 -0.2793 -0.2188 179.7177 124.0179 -56.4619 2.1081 -178.3717 -119.734 59.7862 -123.8453 56.5787 -2.095 178.329 119.3785 -60.1974 -1.4102 179.085 179.0338 -0.4711 -179.176 1.0155 0.2927 -179.5157 1.365 -179.1069 -179.0202 0.5078 179.262 -0.976 -0.2745 179.4875 0.0335 -179.429 179.4692 0.0067 0.2678 -179.7271 -179.1121 0.893 -0.3328 179.7059 179.0751 -0.8861 -179.9094 0.0627 -0.1001 179.872 -179.8703 0.0867 0.1246 -179.9184 -0.1139 179.9589 -179.8771 0.1957 -0.0543 -179.9984 179.9073 -0.0368 -0.3263 179.7156 179.7002 -0.2579 0.2838 -179.7725 -179.7896 0.1541 179.9389 -59.6112 59.4911 63.7532 -175.7969 -56.6947 -63.8022 56.6477 175.7499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11781 NPrTT= 60153 LenC2= 9881 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 2.53D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00631 0.00740 0.01171 0.01258 0.01429 0.01457 0.01522 0.01560 0.01614 0.01696 0.01767 0.01829 0.01966 0.01984 0.02029 0.02032 0.02077 0.02082 0.02132 0.02136 0.02167 0.02178 0.02193 0.02201 0.05341 0.05412 0.05574 0.05696 0.05854 0.06755 0.06801 0.07025 0.11116 0.13487 0.13993 0.14365 0.15471 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16033 0.18118 0.21968 0.21986 0.22251 0.22658 0.22981 0.23352 0.23753 0.24517 0.24592 0.24729 0.24990 0.25002 0.25633 0.26959 0.28304 0.29208 0.31205 0.32091 0.33254 0.33265 0.33551 0.33757 0.33796 0.33941 0.34120 0.34631 0.34825 0.34852 0.34921 0.34953 0.35189 0.35995 0.36495 0.37341 0.39190 0.41244 0.41464 0.42489 0.43403 0.43975 0.44376 0.45446 0.45628 0.47011 0.47122 0.47744 0.48597 0.49868 0.50624 0.51167 0.91452 RFO step: Lambda=-2.30990663D-06. 1 2 3 0.00251448 0.00000434 0.00000000 0.00000183 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.73015 2.78669 1.87472 2.65325 2.82029 2.37378 2.66727 2.62539 1.93719 2.89472 2.89425 2.08935 2.69195 2.64103 2.69674 2.65163 2.79382 2.66311 2.66568 2.69915 2.06433 2.66005 2.06614 2.68174 2.06987 2.67613 2.07078 2.69835 2.67774 2.07021 2.07069 2.88166 2.08828 2.08812 2.08851 2.08483 2.08488 1.89040 2.01013 2.22748 2.04286 2.01283 2.00459 2.00277 1.78911 1.78684 1.94097 1.94522 1.92028 2.23407 2.12881 1.92618 2.24562 2.11137 1.90137 2.09051 2.29117 1.88882 2.10165 2.29260 2.07933 2.12813 2.07571 2.06280 2.12565 2.09473 2.07113 2.10349 2.10854 2.06989 2.11577 2.09752 2.14112 2.08078 2.06128 2.05235 2.08723 2.14360 2.10271 2.09236 2.08811 2.10957 2.08775 2.08586 2.17219 1.87778 2.23322 1.86139 1.89122 1.89221 1.96357 1.96431 1.88867 1.91297 1.93673 1.93737 1.89104 1.89095 1.89357 -1.02798 1.03629 -3.13532 -0.00452 3.13483 3.11782 -1.04752 0.99854 -0.02089 3.12030 3.12845 -0.01355 -3.14132 -0.00208 -0.00736 3.13189 2.22777 -0.92162 0.04553 -3.10385 -2.03370 1.10010 -2.22893 0.91956 -0.04550 3.10299 2.03075 -1.10395 -0.03034 3.12681 3.11849 -0.00755 -3.13173 0.01567 0.00123 -3.13456 0.02984 -3.12558 -3.11803 0.00974 3.13160 -0.01821 -0.00245 3.13092 0.00036 -3.12535 3.12398 -0.00173 0.00657 -3.13694 -3.11545 0.02423 -0.00808 3.13548 3.11602 -0.02361 -3.13637 0.00563 -0.00041 3.14159 3.13926 0.00043 -0.00046 -3.13929 -0.00622 3.13748 -3.13956 0.00414 -0.00057 -3.13963 3.13909 0.00002 -0.00338 3.13540 3.13782 -0.00658 0.00782 -3.13630 -3.13588 0.00319 3.14025 -1.05505 1.05207 1.06908 -3.12622 -1.01909 -1.07015 1.01774 3.12486 0.00006 -0.00010 -0.00008 -0.00007 -0.00005 -0.00034 -0.00019 0.00008 -0.00008 0.00007 0.00005 -0.00003 0.00012 0.00001 0.00013 0.00004 0.00000 0.00002 0.00006 -0.00009 0.00004 0.00017 0.00004 0.00013 0.00003 0.00013 0.00004 0.00011 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 0.00018 -0.00046 0.00024 0.00022 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00008 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00047 0.00032 0.00015 -0.00005 0.00025 -0.00020 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00028 -0.00002 -0.00026 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00008 0.00010 -0.00001 -0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00011 0.00007 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00047 -0.00053 -0.00004 0.00033 0.00037 -0.00023 -0.00044 0.00037 -0.00007 0.00040 0.00043 -0.00019 -0.00005 0.00019 0.00006 0.00001 0.00005 -0.00001 -0.00002 -0.00026 0.00004 0.00019 0.00014 0.00025 0.00009 0.00024 0.00010 0.00003 -0.00004 0.00006 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00010 0.00011 0.00016 -0.00038 -0.00036 0.00060 -0.00024 -0.00006 -0.00005 0.00031 -0.00037 0.00007 0.00011 0.00021 -0.00007 -0.00014 0.00020 -0.00012 -0.00008 0.00002 -0.00001 -0.00002 -0.00005 0.00004 0.00002 0.00003 0.00012 -0.00015 0.00026 0.00005 -0.00031 0.00010 0.00030 -0.00040 0.00005 0.00013 -0.00018 -0.00060 0.00029 0.00031 0.00003 0.00042 -0.00045 -0.00006 -0.00027 0.00032 -0.00005 -0.00021 0.00026 0.00048 -0.00004 -0.00047 -0.00005 -0.00004 -0.00011 0.00007 -0.00001 0.00013 0.00002 -0.00006 -0.00011 0.00007 0.00008 0.00001 -0.00164 -0.00222 -0.00190 -0.00088 0.00116 0.00142 0.00145 0.00152 -0.00183 -0.00164 -0.00144 -0.00125 -0.00090 0.00124 -0.00127 0.00086 -0.00072 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-0.00006 -0.00005 -0.00006 -0.00007 -0.00032 0.00179 0.00153 0.00177 -0.00119 0.00128 -0.00149 -0.00170 -0.00144 0.00169 0.00136 0.00068 0.00035 -0.00193 0.00066 -0.00093 0.00166 -0.00077 -0.00068 -0.00058 -0.00049 -0.00086 -0.00077 0.00084 0.00085 0.00055 0.00056 0.00075 0.00076 0.00041 0.00021 0.00033 0.00013 -0.00025 -0.00014 -0.00015 -0.00004 -0.00033 -0.00018 -0.00034 -0.00018 0.00009 0.00017 0.00010 0.00018 -0.00005 -0.00023 0.00018 0.00000 -0.00008 -0.00001 -0.00033 -0.00026 0.00013 0.00011 0.00033 0.00030 -0.00021 0.00012 -0.00031 0.00002 0.00006 0.00005 -0.00001 -0.00001 0.00004 0.00007 -0.00004 -0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00024 0.00024 -0.00008 -0.00008 -0.00009 -0.00002 -0.00012 -0.00004 -0.00011 0.00014 -0.00034 0.00015 0.00039 -0.00009 -0.00018 0.00007 -0.00041 3.73030 2.78631 1.87453 2.65298 2.82014 2.37334 2.66718 2.62565 1.93702 2.89492 2.89436 2.08930 2.69221 2.64097 2.69703 2.65164 2.79381 2.66307 2.66574 2.69911 2.06438 2.66040 2.06619 2.68200 2.06990 2.67639 2.07083 2.69849 2.67773 2.07027 2.07073 2.88152 2.08829 2.08810 2.08849 2.08494 2.08500 1.89086 2.01087 2.22614 2.04355 2.01348 2.00442 2.00276 1.78906 1.78675 1.94109 1.94546 1.92037 2.23417 2.12863 1.92625 2.24568 2.11124 1.90134 2.09055 2.29117 1.88883 2.10174 2.29251 2.07935 2.12792 2.07590 2.06314 2.12539 2.09465 2.07119 2.10342 2.10854 2.06987 2.11579 2.09753 2.14005 2.08139 2.06174 2.05234 2.08791 2.14293 2.10275 2.09237 2.08806 2.10952 2.08780 2.08586 2.17304 1.87739 2.23275 1.86121 1.89112 1.89223 1.96352 1.96434 1.88892 1.91352 1.93667 1.93731 1.89098 1.89088 1.89325 -1.02619 1.03782 -3.13355 -0.00572 3.13611 3.11633 -1.04922 0.99710 -0.01919 3.12166 3.12913 -0.01321 3.13993 -0.00142 -0.00829 3.13354 2.22700 -0.92230 0.04495 -3.10434 -2.03456 1.09933 -2.22809 0.92041 -0.04495 3.10355 2.03150 -1.10319 -0.02993 3.12702 3.11882 -0.00742 -3.13198 0.01552 0.00108 -3.13460 0.02951 -3.12576 -3.11837 0.00955 3.13169 -0.01804 -0.00235 3.13110 0.00030 -3.12558 3.12416 -0.00172 0.00649 -3.13695 -3.11578 0.02397 -0.00795 3.13559 3.11635 -0.02330 -3.13658 0.00575 -0.00072 -3.14158 3.13932 0.00048 -0.00047 -3.13930 -0.00617 3.13755 -3.13960 0.00412 -0.00056 -3.13970 3.13911 -0.00003 -0.00314 3.13564 3.13774 -0.00666 0.00772 -3.13632 -3.13600 0.00315 3.14014 -1.05492 1.05173 1.06923 -3.12582 -1.01918 -1.07032 1.01781 3.12445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000085 0.008553 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249971e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 20 20 20 21 21 21 16 6 29 19 20 19 15 19 30 7 8 22 9 11 10 13 10 12 14 15 23 16 24 17 25 18 26 16 18 27 28 21 31 32 33 34 35 1.9739 1.4747 0.9921 1.404 1.4924 1.2561 1.4115 1.3893 1.0251 1.5318 1.5316 1.1056 1.4245 1.3976 1.4271 1.4032 1.4784 1.4093 1.4106 1.4283 1.0924 1.4076 1.0934 1.4191 1.0953 1.4161 1.0958 1.4279 1.417 1.0955 1.0958 1.5249 1.1051 1.105 1.1052 1.1032 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 19 15 15 19 2 2 2 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 9 9 16 8 8 17 10 10 18 5 5 11 1 1 12 13 13 18 14 14 17 3 3 4 3 3 3 21 21 31 20 20 20 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 20 19 30 30 7 8 22 8 22 22 9 11 11 10 13 13 10 12 12 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 11 16 16 12 15 15 18 27 27 17 28 28 4 5 5 21 31 32 31 32 32 33 34 35 34 35 35 108.3121 115.1717 127.6252 117.0471 115.3264 114.8548 114.7503 102.5084 102.3782 111.2094 111.453 110.024 128.0025 121.972 110.3619 128.6646 120.9723 108.9407 119.7776 131.2741 108.2216 120.4159 131.3566 119.1367 121.9329 118.9295 118.1899 121.7909 120.0191 118.667 120.521 120.8103 118.5958 121.2249 120.1792 122.6774 119.22 118.1026 117.5912 119.5897 122.819 120.4763 119.8834 119.6401 120.8694 119.6193 119.5111 124.4571 107.5886 127.9541 106.6496 108.3589 108.4154 112.5042 112.5468 108.2128 109.6051 110.9667 111.0029 108.3484 108.3437 108.4936 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 20 20 19 19 19 19 19 30 30 15 15 30 30 2 2 8 8 22 22 2 2 7 7 22 22 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 23 23 9 9 24 24 8 8 25 25 10 10 26 26 5 5 11 11 13 13 27 27 3 3 3 31 31 31 32 32 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 6 6 6 19 19 20 20 20 15 15 15 15 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 7 8 22 4 5 21 31 32 11 16 11 16 3 4 3 4 9 11 9 11 9 11 10 13 10 13 10 13 10 12 10 12 15 23 15 23 9 14 9 14 17 25 17 25 8 14 8 14 16 24 16 24 18 26 18 26 5 16 5 16 1 15 1 15 18 27 18 27 17 28 17 28 1 12 1 12 14 28 14 28 33 34 35 33 34 35 33 34 -58.8992 59.3752 -179.6407 -0.2592 179.6123 178.6378 -60.0186 57.2123 -1.1967 178.7799 179.2468 -0.7766 180.0154 -0.119 -0.4216 179.444 127.6416 -52.8048 2.6089 -177.8376 -116.5225 63.0311 -127.7084 52.6868 -2.6069 177.7883 116.3532 -63.2517 -1.7384 179.1528 178.6763 -0.4325 -179.4352 0.8976 0.0703 -179.5968 1.7097 -179.0823 -178.6501 0.5578 179.4276 -1.0435 -0.1404 179.3886 0.0203 -179.0696 178.9911 -0.0989 0.3762 -179.7332 -178.5022 1.3884 -0.4627 179.6498 178.535 -1.3525 -179.7006 0.3225 -0.0234 -180.0002 179.8662 0.0245 -0.0263 -179.8681 -0.3561 179.7646 -179.8837 0.237 -0.0324 -179.8875 179.8563 0.0012 -0.1937 179.6451 179.784 -0.3773 0.448 -179.6967 -179.6725 0.1828 179.923 -60.4501 60.2792 61.254 -179.1191 -58.3898 -61.3148 58.3121 -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 = -0.0001|-DE/DX = 0.0001|-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|-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 0 334.0800999999998 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.940640 0.000000 4.718846 7.039390 0.000000 5.319445 5.071884 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4.471416 3.113651 2.547476 1.790600 0.000000 6.651058 9.750449 2.675431 4.695012 4.766692 9.525421 8.347274 10.724529 8.988550 10.435716 6.980350 8.394253 12.081488 11.574757 6.158624 7.008908 13.079970 12.847333 4.010590 2.179115 1.103273 9.552843 6.677340 9.097792 12.442152 11.574264 14.130249 13.749924 9.880457 4.462610 2.547926 3.114281 1.790569 1.790681 0.000000 0.3910652 0.1258413 0.0959418 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= 226 227 228 228 228 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11781 NPrTT= 60153 LenC2= 9812 LenP2D= 31322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 2.73D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 225 225 226 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -910.397975498946 -910.380948260231 0.017027238715 -910.656882189322 -0.275933929091 -910.587852738447 0.069029450875 -910.750497985036 -0.162645246589 -910.771748002520 -0.021250017484 -910.772552363340 -0.000804360820 -910.772665657597 -0.000113294258 -910.772673416331 -0.000007758734 -910.772674621808 -0.000001205477 -910.772674761637 -0.000000139829 -910.772674787606 -0.000000025969 -910.772674788791 -0.000000001185 -910.772674789035 -0.000000000244 -910.772674789078 -0.000000000043 -910.772674789079 -0.000000000001 -910.772674789 16 8.984438777396e+02 -5.152152922890e+03 1.826605455661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390271. IVT= 192851 IEndB= 192851 NGot= 939524096 MDV= 528045706 LenX= 528045706 LenY= 527988144 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.61093497e-01 -6.56921042e-01 -2.08097990e-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 35 8 8 8 7 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 -0.007461773 -0.027747805 -0.002714265 -0.005070636 0.031282785 -0.016306062 -0.006539328 -0.011430455 -0.001808336 0.019920588 0.061005549 0.009040147 0.000769881 0.017340885 0.001632405 -0.000598981 -0.012838491 0.013598892 0.018264793 -0.006716095 0.005321998 -0.013292817 -0.008783218 0.004948624 0.005864836 0.016713364 0.002275636 -0.011112439 0.009862509 0.001547978 -0.010210357 0.010099522 0.000715376 -0.002214247 -0.012450365 -0.001629828 0.007172006 0.008094588 0.000768131 0.007201080 -0.008122868 -0.001148927 -0.020909866 0.001290645 -0.000872406 0.009931026 0.006525737 0.000880503 0.008800627 0.011243699 0.000306123 0.004245703 -0.013875875 -0.001147690 -0.005104305 -0.063536428 -0.009055207 0.001817744 -0.004660625 -0.000611251 -0.010338408 -0.000547692 -0.000327223 0.001202943 -0.005569890 -0.002993867 0.000881630 -0.005601856 -0.000191721 0.000005748 -0.002856308 -0.000279141 0.000310021 0.004225429 0.000530926 -0.000129181 -0.006099264 -0.000561136 0.004546298 0.000978500 0.000013683 0.003747114 -0.002059329 -0.000184686 0.000604460 -0.003140159 -0.004517165 0.004465971 0.007320724 0.001401698 -0.002737224 0.003309574 -0.000756618 -0.002724255 0.002935059 0.001584582 -0.003884720 0.003730797 0.000469107 0.001390131 0.000600219 -0.003651226 0.001185938 -0.000522863 0.003720945 0.063536428 0.011801701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.786371397500 -910.786548859617 -0.000177462117 -910.786545275511 0.000003584105 -910.786550035235 -0.000004759723 -910.786550076450 -0.000000041215 -910.786550154118 -0.000000077668 -910.786550156654 -0.000000002536 -910.786550157140 -0.000000000486 -910.786550157179 -0.000000000040 -910.786550157156 0.000000000024 -910.786550157 10 8.975626034651e+02 -5.112130775589e+03 1.807062630392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390271. IVT= 192851 IEndB= 192851 NGot= 939524096 MDV= 528045706 LenX= 528045706 LenY= 527988144 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= 28680 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807570 -18.766349 -18.759609 -14.056107 -10.058391 -9.980258 -9.975288 -9.965735 -9.961018 -9.930074 -9.927360 -9.924242 -9.922283 -9.917376 -9.916550 -9.915821 -9.915518 -9.913974 -9.913631 -9.899144 -1.017951 -0.936579 -0.933102 -0.887294 -0.818953 -0.791579 -0.764556 -0.730327 -0.711169 -0.699672 -0.682661 -0.664369 -0.625175 -0.612454 -0.578505 -0.557878 -0.549028 -0.533578 -0.525382 -0.504309 -0.483947 -0.473962 -0.445272 -0.442890 -0.430371 -0.422349 -0.412925 -0.406817 -0.401901 -0.397110 -0.396787 -0.392907 -0.379989 -0.365091 -0.360666 -0.354145 -0.348383 -0.342689 -0.335530 -0.325829 -0.316487 -0.312393 -0.311505 -0.295200 -0.288661 -0.281301 -0.275118 -0.258430 -0.244733 -0.239130 -0.237342 -0.232923 -0.221192 -0.193874 -0.078248 -0.066919 -0.062919 -0.040805 -0.028523 0.005646 0.027585 0.042566 0.045404 0.053015 0.054165 0.075523 0.082689 0.086678 0.092077 0.103690 0.110654 0.122066 0.123476 0.128022 0.132079 0.138105 0.145752 0.155376 0.159964 0.160222 0.165850 0.179305 0.184879 0.186039 0.189533 0.192409 0.207035 0.208987 0.215266 0.232502 0.241371 0.244005 0.251791 0.257948 0.262848 0.265399 0.267268 0.268693 0.274557 0.283132 0.288874 0.296971 0.304264 0.307055 0.311404 0.321036 0.326003 0.332488 0.335443 0.338304 0.349869 0.353337 0.356597 0.359305 0.363925 0.371774 0.380880 0.385723 0.388305 0.404490 0.407218 0.408251 0.412729 0.425018 0.433136 0.439874 0.440230 0.444188 0.446522 0.461850 0.465320 0.471945 0.488543 0.496331 0.504333 0.515632 0.523482 0.535094 0.540019 0.551730 0.561391 0.587286 0.594504 0.601340 0.609550 0.630616 0.638234 0.648587 0.664564 0.691702 0.708661 0.720702 0.729618 0.751185 0.755609 0.780025 0.787009 0.797422 0.818519 0.820698 0.834652 0.858387 0.864312 0.877473 0.894931 0.916609 0.928357 0.931629 0.953310 0.961601 0.985286 1.000449 1.002496 1.008737 1.023106 1.061309 1.067749 1.073074 1.076776 1.087847 1.124630 1.140622 1.146694 1.169627 1.189677 1.219407 1.224711 1.242817 1.271455 1.283602 1.357157 1.379289 1.441817 1.453487 1.479464 1.648903 1.678728 1.723595 8.121373 22.254748 22.377290 22.437943 22.488558 22.514507 22.573022 22.599193 22.607446 22.613943 22.647133 22.664488 22.699118 22.726016 22.739112 22.788488 22.813677 31.491393 41.489002 41.507764 41.532534 29.116132 29.118550 29.117342 22.044107 15.958767 15.956503 15.956325 15.958302 15.959894 15.953496 15.952085 15.952308 15.951562 15.952685 15.951922 15.955068 15.955747 15.955561 15.955217 15.956528 2.408441 2.770599 2.507745 2.001177 1.532855 1.304436 1.118705 1.443645 1.554227 1.611260 1.607299 1.694659 1.643579 1.663190 1.548745 1.502395 1.553301 1.563276 1.545441 1.569888 1.531394 1.352139 1.456355 1.188363 1.545221 1.485558 1.251327 1.449498 1.239269 1.264616 1.900627 1.459690 1.365524 1.677435 1.146458 1.246496 1.480705 1.416718 1.145544 1.146635 1.564358 1.912840 1.489190 1.232903 1.017911 2.026107 0.817062 2.232991 1.481278 1.414042 2.371902 1.163213 1.977670 1.507299 1.605508 1.399251 1.474127 1.516964 1.972743 1.909367 0.830765 0.645248 0.414287 1.400243 1.779031 1.527425 1.354966 1.296416 1.200343 1.162745 1.384332 1.230883 1.675904 1.736214 1.343044 2.013748 1.339326 1.644728 1.133484 1.166028 1.205356 1.700279 1.499608 1.188688 1.539698 1.603780 1.748675 1.562714 1.237146 2.032046 1.207682 1.557666 1.579931 1.392023 1.437261 1.300372 1.403819 1.277011 1.724177 1.362368 1.722833 1.735683 1.295346 1.800244 1.719046 1.374419 1.404125 1.561975 1.526173 1.437420 1.715350 1.622585 1.577556 1.906273 1.949472 1.580258 2.500720 1.887442 1.617431 2.134699 2.102702 2.128828 1.523578 1.719300 1.920231 1.566030 2.482639 2.217151 1.864651 2.264698 1.578675 1.485751 1.530381 2.126434 1.827996 2.727603 1.684482 1.928671 2.253085 2.261799 2.218730 2.485212 2.180794 2.828544 2.416283 2.685053 3.117693 2.340826 2.277779 2.511184 2.418391 2.464344 2.630912 2.566991 2.316703 2.521321 2.441640 2.508065 2.618924 2.736442 2.503209 3.013567 3.127876 2.655901 2.708806 2.764251 2.954952 2.833743 2.976738 2.912001 2.739952 2.840043 2.966230 2.952425 2.854643 2.465761 2.702846 2.592690 2.643574 2.755057 2.741464 2.635602 2.850547 2.887673 2.882314 3.032285 3.067925 2.914452 2.816518 3.002171 2.925051 3.165232 3.392544 3.078642 3.309507 4.796791 4.984140 5.288049 3.566212 57.408108 57.394119 57.405264 57.404744 57.409794 57.406352 57.404742 57.406618 57.382730 57.408311 57.396483 57.391441 57.388134 57.403258 57.386892 57.384112 80.072387 105.850507 105.848573 105.842827 8.975626034651D+02 PT2143S 2018-02-21T07:13:26.000+01:00 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 Br O O O N 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 0.031764 -0.416099 -0.290085 -0.237661 -0.508990 -0.332285 0.267959 0.207457 0.200526 0.176159 -0.537058 -0.398354 -0.412237 -0.400244 0.748919 -0.609880 -0.234282 -0.237184 0.254776 -0.222413 -0.682156 0.251848 0.333162 0.259820 0.263676 0.244976 0.232717 0.231202 0.343143 0.329082 0.230547 0.230735 0.214378 0.232940 0.233145 0.00000 -9.98026 -9.97529 -9.96574 -9.96102 -9.93007 -9.92736 -9.92424 -9.92228 -9.91738 -9.91655 -9.91582 -9.91552 -9.91397 -9.91363 -9.89914 -1.01795 -0.93658 -0.93310 -0.88729 -0.81895 -0.79158 -0.76456 -0.73033 -0.71117 -0.69967 -0.68266 -0.66437 -0.62518 -0.61245 -0.57851 -0.55788 -0.54903 -0.53358 -0.52538 -0.50431 -0.48395 -0.47396 -0.44527 -0.44289 -0.43037 -0.42235 -0.41293 -0.40682 -0.40190 -0.39711 -0.39679 -0.39291 -0.37999 -0.36509 -0.36067 -0.35414 -0.34838 -0.34269 -0.33553 -0.32583 -0.31649 -0.31239 -0.31151 -0.29520 -0.28866 -0.28130 -0.27512 -0.25843 -0.24473 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0.25568 0.50709 0.27912 0.50865 0.26053 0.50867 0.26039 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 Br O O O N 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 0.012905 -0.427789 -0.305460 -0.267208 -0.472619 -0.331083 0.257381 0.194522 0.196393 0.181733 -0.544130 -0.378150 -0.399908 -0.388131 0.696252 -0.558301 -0.232361 -0.229932 0.260415 -0.214543 -0.672158 0.255677 0.334002 0.260525 0.260747 0.240257 0.230022 0.228449 0.340145 0.335453 0.230123 0.231222 0.213793 0.230821 0.230936 0.00000 -1.61470721e-01 -7.07706082e-01 -1.99277595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4104 -1.7988 -0.5065 1.9133 -97.1358 -136.0935 -131.7327 -2.8396 -0.8678 0.2444 24.5182 -14.4395 -10.0787 -2.8396 -0.8678 0.2444 -8.8953 34.5660 -11.3258 46.6097 46.1946 -2.1063 15.4048 40.9379 -2.2137 3.8019 -8471.7407 -2449.7465 -194.5259 -385.9193 -43.3596 -176.1378 -27.2023 -22.8797 -62.4543 -2013.0159 -1830.0541 -423.8976 -0.9840 7.8050 -43.6229 0 -910.7865502 6.962E-9 1.021E-4 18.2286833,-10.7353978,-7.4932855,-2.1111516,-0.6451954,0.1816825 C01 [X(C16H14Br1N1O3)] -0.1614707 -0.7077061 -0.1992776 @ 0.000042047 -0.000090010 -0.000009934 0.000074857 -0.000149743 -0.000019968 0.000090987 0.000063018 -0.000059304 0.000142090 -0.000363041 -0.000175694 0.000079351 -0.000194373 -0.000047680 -0.000003327 0.000208941 0.000042261 -0.000033947 0.000092156 -0.000018283 -0.000033802 0.000095004 -0.000007803 0.000071663 -0.000135058 -0.000016638 -0.000020457 -0.000062369 -0.000005090 -0.000236778 -0.000046124 0.000019237 0.000102289 0.000120712 0.000024290 -0.000058349 0.000042839 0.000002213 -0.000087048 -0.000065640 0.000009346 0.000082381 0.000079519 -0.000056606 -0.000243911 -0.000143453 -0.000025317 0.000071242 -0.000050208 -0.000009191 0.000109136 0.000023713 0.000002750 -0.000146931 0.000523487 0.000360571 -0.000006069 -0.000083871 -0.000059689 0.000041982 0.000163019 0.000020424 -0.000023196 0.000003568 -0.000040935 -0.000014603 0.000040361 0.000006902 0.000023685 -0.000027099 -0.000008300 0.000001380 0.000026927 0.000010455 -0.000000949 -0.000035000 -0.000011648 0.000029700 0.000010721 0.000005635 0.000020334 -0.000009597 -0.000002514 -0.000059232 0.000050141 0.000062144 0.000027785 0.000070854 0.000008835 -0.000004619 -0.000024679 0.000019543 -0.000006890 -0.000008012 -0.000002291 -0.000027948 -0.000033941 -0.000003588 0.000000354 -0.000041172 -0.000039551 -0.000003208 -0.000051591 0.000025416 334.0800999999998 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000259244 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.0800999999998 0 1 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14892.inp" -scrdir="/scratch/" chk=000259244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259244 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 79 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 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| 0.000516 0.000108 0.022559 0.007266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.331508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.7190204902 239 555 239 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.0800999999998 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.115981 0.000000 4.818267 7.158901 0.000000 5.496011 5.141677 2.354781 0.000000 3.129376 5.581072 2.253965 2.377963 0.000000 6.269827 1.474653 6.957493 5.129258 5.120355 0.000000 4.755529 2.533772 5.766208 4.284822 3.747537 1.531821 0.000000 6.579345 2.532083 8.147072 6.515334 6.121235 1.531570 2.387051 0.000000 4.227884 3.568716 6.467319 5.382938 4.257939 2.422827 1.424519 2.354069 0.000000 5.537742 3.574037 7.897538 6.628630 5.714666 2.429640 2.362666 1.427051 1.478423 0.000000 4.279859 3.208502 4.388768 2.937863 2.491840 2.633609 1.397576 3.760987 2.467960 3.697144 0.000000 2.907163 4.808389 6.007191 5.452022 3.758297 3.755633 2.451381 3.738581 1.409260 2.630692 2.864690 0.000000 7.909534 3.220144 9.503475 7.769124 7.512894 2.645741 3.768836 1.403184 3.690163 2.463004 5.116586 5.025108 0.000000 6.112269 4.818262 9.083449 7.970860 6.852217 3.766351 3.747379 2.462641 2.632780 1.410619 5.033254 3.340116 2.863378 0.000000 2.952756 4.553422 3.631863 3.026235 1.411457 3.904274 2.436641 4.766809 2.847582 4.303615 1.428329 2.489802 6.167203 5.452564 0.000000 1.973911 5.174907 4.664932 4.436705 2.449255 4.299420 2.781701 4.716419 2.416953 3.850891 2.449588 1.407637 6.088627 4.721739 1.427907 0.000000 8.317542 4.552641 10.509923 8.941587 8.408761 3.899374 4.753098 2.427614 4.274301 2.818437 6.147519 5.421656 1.419114 2.464256 7.013701 6.668165 0.000000 7.527468 5.202116 10.320888 9.025405 8.121092 4.327989 4.741001 2.810951 3.864229 2.430551 6.109713 4.731430 2.462022 1.416147 6.710730 6.091758 1.417001 0.000000 4.474667 5.777009 1.404042 1.256149 1.389296 5.564365 4.425797 6.791368 5.251733 6.636735 3.032586 4.995134 8.132163 7.884005 2.513289 3.774598 9.177883 9.066466 0.000000 6.309173 7.865040 1.492434 2.767523 3.633283 7.842278 6.826584 9.158073 7.697377 9.075919 5.429349 7.379341 10.461715 10.329594 4.929569 6.080122 11.567405 11.504882 2.445651 0.000000 6.853969 9.317847 2.420088 4.258274 4.661805 9.253555 8.144872 10.511198 8.887018 10.312945 6.753130 8.393663 11.844960 11.502749 6.050841 7.023780 12.895749 12.737950 3.720808 1.524907 0.000000 6.795002 2.025654 7.104951 5.152655 5.422906 1.105634 2.189597 2.192437 3.152815 3.160389 3.007084 4.412751 3.025748 4.425223 4.319970 4.848260 4.323871 4.880193 5.714614 7.879661 9.325407 0.000000 5.130574 3.130427 4.129921 2.204408 2.728692 2.931951 2.182101 4.315715 3.465745 4.542618 1.092393 3.957019 5.566604 5.928547 2.177839 3.438414 6.742612 6.890008 2.727187 4.914515 6.347162 3.077451 0.000000 2.979057 5.699514 6.828971 6.481442 4.620836 4.614475 3.455609 4.290272 2.192012 2.966202 3.957854 1.093356 5.427572 3.197850 3.471767 2.171821 5.547777 4.607854 5.929449 8.251786 9.163452 5.283281 5.050098 0.000000 8.746257 3.123965 9.877810 7.963942 8.022428 2.927274 4.310080 2.174800 4.526799 3.457335 5.550093 5.912388 1.095327 3.958691 6.745870 6.857556 2.192246 3.457993 8.481194 10.712534 12.149471 3.081033 5.804420 6.413479 0.000000 5.671432 5.703817 9.167783 8.321543 6.913854 4.618228 4.288524 3.463415 2.960678 2.189359 5.426710 3.188507 3.959152 1.095809 5.568134 4.590582 3.455268 2.183231 8.070792 10.497665 11.568610 5.288455 6.418150 2.694008 5.054469 0.000000 9.402302 5.309993 11.555666 9.917880 9.478444 4.814546 5.791481 3.422909 5.368167 3.913864 7.177962 6.511542 2.182473 3.451110 8.089676 7.763432 1.095508 2.177946 10.209679 12.578573 13.929009 5.144589 7.713609 6.599945 2.525981 4.351853 0.000000 8.145379 6.275594 11.252524 10.052076 9.026550 5.422775 5.774968 3.906641 4.789731 3.425353 7.121932 5.482168 3.449852 2.177162 7.624229 6.878765 2.176758 1.095761 10.033866 12.478365 13.671936 5.958114 7.941078 5.170779 4.358011 2.508587 2.498552 0.000000 6.943132 0.992059 7.237075 5.384680 5.609745 2.019425 2.715228 2.716621 3.531665 3.537738 3.388033 4.675924 3.401830 4.687637 4.572772 5.075397 4.574424 5.104944 5.900520 8.006078 9.404787 2.861673 3.450325 5.503720 3.448018 5.509567 5.343234 6.133965 0.000000 2.549168 6.500254 2.289447 3.230644 1.025117 5.973454 4.524112 6.842348 4.785233 6.263301 3.389706 4.001775 8.244338 7.274376 2.087812 2.596165 9.034566 8.608939 2.049262 3.780780 4.499757 6.317435 3.741246 4.680516 8.832309 7.186339 10.120529 9.444958 6.463405 0.000000 6.743691 7.829374 2.118364 2.726420 3.959684 7.755464 6.846833 9.121239 7.801052 9.132184 5.476143 7.592857 10.389425 10.420076 5.140759 6.355820 11.539964 11.549649 2.706479 1.105072 2.199204 7.637649 4.863579 8.504723 10.581427 10.647600 12.528631 12.545434 8.104965 4.241759 0.000000 6.772097 7.532947 2.119028 2.685877 3.952608 7.714268 6.814628 9.075085 7.781644 9.102002 5.443185 7.589860 10.330564 10.391290 5.128300 6.358812 11.483472 11.507317 2.686669 1.104986 2.199664 7.805066 4.813067 8.509508 10.511449 10.630736 12.464249 12.504470 7.619238 4.250133 1.790384 0.000000 7.951060 9.970341 3.391709 4.895354 5.644590 9.999392 8.984170 11.320179 9.814212 11.213368 7.586599 9.398700 12.622246 12.442291 7.004721 8.048065 13.727759 13.642634 4.577597 2.162810 1.105189 10.013366 7.068703 10.202697 12.856520 12.557097 14.740201 14.601538 10.090811 5.563721 2.545633 2.546602 0.000000 6.680918 9.514285 2.676305 4.671614 4.761460 9.492290 8.321385 10.685802 8.972388 10.409964 6.954982 8.392366 12.031373 11.549583 6.148881 7.012459 13.030717 12.809972 3.997568 2.178637 1.103245 9.687540 6.640905 9.103181 12.383055 11.559582 14.073732 13.713293 9.486335 4.471416 3.113651 2.547476 1.790600 0.000000 6.651059 9.750450 2.675431 4.695013 4.766692 9.525421 8.347274 10.724530 8.988551 10.435716 6.980350 8.394253 12.081489 11.574757 6.158624 7.008908 13.079970 12.847333 4.010591 2.179115 1.103273 9.552843 6.677341 9.097792 12.442152 11.574264 14.130249 13.749925 9.880457 4.462610 2.547926 3.114281 1.790569 1.790680 0.000000 C16H14BrNO3 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 0 334.0800999999998 AuxInfo=1/0/N:21,20,18,17,14,13,12,11,10,8,9,7,16,15,6,19,1,5,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s7;s9;s8;s10;s5s11;s1s12s15;s13;s14s17;s3s4s5;s3;s20;s6;s11;s12;s13;s14;s17;s18;s2;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910652 0.1258413 0.0959418 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= 11781 NPrTT= 60153 LenC2= 9812 LenP2D= 31322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 2.73D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 225 226 226 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -910.422821708495 -910.316441575551 0.106380132944 -910.649402377937 -0.332960802386 -910.585633516804 0.063768861134 -910.738359597969 -0.152726081165 -910.785202255493 -0.046842657524 -910.786239420001 -0.001037164508 -910.786518775369 -0.000279355369 -910.786566485630 -0.000047710260 -910.786568282746 -0.000001797117 -910.786568532866 -0.000000250120 -910.786568576076 -0.000000043210 -910.786568579913 -0.000000003837 -910.786568580698 -0.000000000785 -910.786568580789 -0.000000000091 -910.786568580794 -0.000000000005 -910.786568581 16 8.975624798079e+02 -5.112130762274e+03 1.807062693395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 193243 IEndB= 193243 NGot= 402653184 MDV= 402533942 LenX= 402533942 LenY= 402476380 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. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652591 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.63D+02 2.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.61D+02 2.91D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 9.33D-01 1.12D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.69D-04 2.70D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.35D-07 3.12D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.52D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.03D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.754 -3.960 225.544 -1.319 3.114 94.795 610.193 -15.076 474.966 -2.721 11.608 149.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3679.100S 2018-02-21T07:28:54.000+01:00 -18.80757 -18.76635 -18.75962 -14.05610 -10.05839 -9.98025 -9.97528 -9.96574 -9.96102 -9.93007 -9.92736 -9.92425 -9.92228 -9.91738 -9.91655 -9.91583 -9.91552 -9.91398 -9.91364 -9.89915 -1.01795 -0.93658 -0.93310 -0.88729 -0.81895 -0.79158 -0.76456 -0.73033 -0.71117 -0.69967 -0.68266 -0.66437 -0.62517 -0.61245 -0.57851 -0.55788 -0.54903 -0.53358 -0.52538 -0.50431 -0.48395 -0.47396 -0.44527 -0.44289 -0.43037 -0.42235 -0.41292 -0.40682 -0.40190 -0.39711 -0.39679 -0.39291 -0.37999 -0.36509 -0.36066 -0.35415 -0.34838 -0.34269 -0.33554 -0.32583 -0.31649 -0.31239 -0.31151 -0.29520 -0.28866 -0.28130 -0.27511 -0.25843 -0.24473 -0.23913 -0.23735 -0.23292 -0.22119 -0.19387 -0.07825 -0.06692 -0.06292 -0.04081 -0.02852 0.00565 0.02761 0.04261 0.04544 0.05303 0.05417 0.07552 0.08269 0.08668 0.09205 0.10369 0.11066 0.12207 0.12348 0.12802 0.13208 0.13810 0.14575 0.15537 0.15996 0.16022 0.16585 0.17930 0.18487 0.18604 0.18952 0.19241 0.20703 0.20899 0.21526 0.23249 0.24139 0.24401 0.25178 0.25795 0.26283 0.26537 0.26726 0.26867 0.27456 0.28310 0.28886 0.29697 0.30427 0.30704 0.31141 0.32103 0.32600 0.33249 0.33544 0.33828 0.34988 0.35332 0.35661 0.35930 0.36389 0.37179 0.38089 0.38571 0.38831 0.40448 0.40720 0.40822 0.41272 0.42501 0.43313 0.43988 0.44023 0.44416 0.44653 0.46183 0.46529 0.47192 0.48853 0.49631 0.50431 0.51563 0.52349 0.53509 0.54002 0.55174 0.56139 0.58729 0.59452 0.60134 0.60955 0.63061 0.63824 0.64861 0.66458 0.69171 0.70867 0.72071 0.72962 0.75119 0.75561 0.78002 0.78699 0.79744 0.81851 0.82070 0.83467 0.85838 0.86431 0.87749 0.89492 0.91661 0.92836 0.93164 0.95331 0.96157 0.98529 1.00044 1.00248 1.00872 1.02310 1.06131 1.06775 1.07307 1.07678 1.08785 1.12467 1.14062 1.14666 1.16966 1.18970 1.21944 1.22473 1.24283 1.27145 1.28360 1.35714 1.37929 1.44180 1.45349 1.47946 1.64890 1.67873 1.72360 8.12144 22.25475 22.37729 22.43794 22.48856 22.51451 22.57302 22.59919 22.60745 22.61395 22.64713 22.66449 22.69912 22.72602 22.73911 22.78849 22.81368 31.49140 41.48900 41.50776 41.53253 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 Br O O O N 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 0.012960 -0.427791 -0.305486 -0.267191 -0.472571 -0.331037 0.257414 0.194366 0.196237 0.181687 -0.544191 -0.378023 -0.399810 -0.388034 0.696222 -0.558361 -0.232363 -0.229962 0.260365 -0.214472 -0.672200 0.255686 0.334053 0.260534 0.260745 0.240264 0.230019 0.228472 0.340144 0.335436 0.230106 0.231210 0.213799 0.230829 0.230946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C C C C C C C C C C C 0.012960 -0.087647 -0.305486 -0.267191 -0.137136 -0.075352 0.257414 0.194366 0.196237 0.181687 -0.210138 -0.117489 -0.139066 -0.147770 0.696222 -0.558361 -0.002344 -0.001490 0.260365 0.246844 0.003374 0.00000 -2.18778107e-01 7.00999734e-01 1.65788993e-01 3.71754361e+02 -3.95961951e+00 2.25544379e+02 -1.31884426e+00 3.11422353e+00 9.47954381e+01 -2.5160 -0.0007 -0.0005 -0.0004 3.4626 4.7707 24.8027 37.0057 58.2925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7959 36.9940 58.2898 64.6682 66.4761 79.8098 111.9656 116.3503 140.0132 158.3665 175.7568 190.5805 207.2186 236.0568 250.7892 264.2152 302.3461 352.9104 361.9665 365.3472 402.1787 404.3557 444.2450 457.6645 475.8881 529.7367 558.7448 607.2399 614.5323 629.2375 671.1028 684.1676 709.9896 716.6701 731.2030 738.6469 752.4165 769.9572 795.4961 800.6461 827.9715 853.4639 878.5560 884.9088 936.5449 950.4246 953.2672 971.8020 989.4272 997.0595 1000.1635 1026.5001 1044.8993 1099.2020 1112.2385 1139.1280 1139.8217 1168.2385 1173.2234 1179.3593 1198.2906 1204.5724 1207.0413 1245.6168 1250.3637 1284.1089 1308.1885 1348.5105 1354.5887 1364.4275 1386.7911 1401.1662 1429.9128 1441.2742 1453.3221 1463.5808 1475.8798 1483.1417 1488.3548 1509.6947 1582.2278 1594.9814 1618.3366 1624.1687 1657.1801 2997.1100 3009.6905 3025.1420 3068.5850 3094.1677 3109.0668 3126.0444 3136.1806 3147.9564 3162.6606 3164.6915 3175.9945 3490.8147 3545.2457 3.7783 3.1296 4.9876 4.9913 8.0828 3.5587 5.5247 5.7680 4.0511 5.5285 5.1946 5.9782 5.0542 6.4825 1.2698 4.9914 6.9292 1.8684 3.4505 2.2464 4.9652 5.1030 3.2795 4.0156 5.2677 4.9815 4.7192 6.9843 5.5382 4.9612 2.0461 7.0434 6.6482 3.4824 2.9173 3.1912 2.3171 2.5182 3.1598 1.0954 3.8732 3.7332 1.3859 1.5788 2.1583 2.2455 1.4223 6.2923 1.3269 2.9075 6.1934 2.1703 3.5399 1.9530 2.2166 1.4878 2.3346 1.2435 3.1923 1.6233 1.6221 1.2893 2.5832 1.3315 1.1312 1.7173 2.5396 2.3692 1.1760 2.0052 4.3553 1.2673 5.6980 2.4553 2.8314 1.0402 1.0684 3.8872 1.1121 2.4965 6.2985 6.7069 7.3876 7.6914 7.8776 1.0358 1.0580 1.0833 1.1070 1.0985 1.1027 1.0857 1.0894 1.0949 1.0927 1.1002 1.0928 1.0759 1.0663 0.0014 0.0025 0.0100 0.0123 0.0210 0.0134 0.0408 0.0460 0.0468 0.0817 0.0945 0.1279 0.1279 0.2128 0.0471 0.2053 0.3732 0.1371 0.2664 0.1767 0.4732 0.4916 0.3813 0.4956 0.7029 0.8236 0.8680 1.5174 1.2323 1.1574 0.5429 1.9425 1.9745 1.0538 0.9190 1.0258 0.7729 0.8796 1.1781 0.4137 1.5644 1.6022 0.6303 0.7284 1.1154 1.1951 0.7615 3.5012 0.7653 1.7030 3.6503 1.3474 2.2771 1.3903 1.6156 1.1374 1.7870 0.9999 2.5889 1.3303 1.3723 1.1022 2.2174 1.2172 1.0420 1.6684 2.5607 2.5384 1.2714 2.1995 4.9350 1.4659 6.8642 3.0050 3.5235 1.3129 1.3712 5.0380 1.4515 3.3525 9.2902 10.0526 11.3996 11.9541 12.7462 5.4821 5.6467 5.8412 6.1416 6.1964 6.2799 6.2509 6.3130 6.3925 6.4398 6.4923 6.4946 7.7245 7.8959 1.0252 0.0570 0.7766 1.7263 1.8398 0.1275 1.3268 1.1986 4.9812 4.2110 0.4893 0.2948 0.4344 0.7316 1.0025 0.5444 16.4538 53.2113 1.5990 66.3813 8.0689 1.6889 5.3346 22.0160 16.8093 0.9458 1.7097 9.7840 9.2360 8.7664 5.9418 7.9674 14.9466 37.5482 77.7943 5.6400 26.6682 62.3365 6.9285 4.5324 9.9849 10.3944 11.9656 0.7690 28.9576 8.0623 2.2764 101.1401 0.0076 65.2827 12.9742 10.6983 308.7842 2.8930 24.2366 8.8219 108.5470 31.2191 529.4241 7.4743 6.9488 24.5939 3.6802 32.0200 0.0099 6.8957 22.7995 82.5584 40.1676 16.0479 42.1991 26.9234 15.6410 40.1368 27.2852 12.2886 34.2628 1.4885 48.5311 741.8429 130.8792 4.6973 43.6290 56.8574 189.8760 23.1750 24.2563 7.7714 8.7868 30.1365 43.8725 3.0284 3.4016 21.7899 0.8279 38.8703 11.8465 70.1451 9.0306 35 8 8 8 7 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 0.00 0.00 0.04 0.03 0.03 0.12 0.00 0.00 -0.02 0.00 -0.01 0.09 0.00 0.00 0.07 0.00 -0.01 0.07 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.01 0.09 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.04 0.00 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