Gaussian 09 GINC-KIMIK2022 CBGUSER 000292874 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.5168999999998 0 1 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9000.inp" -scrdir="/scratch/" chk=000292874.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 000292874 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 79 35 16 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 78.9183361 34.9688527 15.9949146 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 3 3 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 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 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 6 6 9 10 7 11 12 8 8 19 20 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.9105 1.7248 1.2152 1.4977 1.4022 1.4043 1.4712 1.4047 1.4067 1.4864 1.3405 1.1009 1.0895 1.397 1.091 1.3967 1.0942 1.3977 1.09 1.3963 1.091 1.3976 1.0898 1.3969 1.0902 1.3962 1.0913 1.3975 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 11 3 3 4 5 5 8 6 6 7 4 4 13 4 4 14 5 5 15 5 5 16 9 9 17 10 10 17 11 11 18 12 12 18 2 2 13 1 1 15 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 4 8 8 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 121.553 118.2913 120.1378 121.2778 119.1239 119.5965 121.0329 122.1986 116.7595 124.1534 115.4617 120.3819 120.7918 116.4927 122.6827 120.1736 120.3162 119.5066 120.2752 119.454 120.2695 120.3624 120.0466 119.5889 120.3565 120.0444 119.5973 118.6579 120.7384 120.6036 118.5347 120.7266 120.7376 119.0917 120.0521 120.8561 119.0862 120.0832 120.8305 118.85 118.9388 122.211 119.2648 119.2316 121.5036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 9 9 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 8 3 8 13 21 13 21 14 22 14 22 8 19 8 19 15 23 15 23 16 24 16 24 7 20 7 20 6 20 6 20 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 2 14 2 14 2 13 2 13 1 16 1 16 1 15 1 15 -145.889 35.1794 32.571 -146.3606 179.1549 -0.1511 0.7229 -178.5831 -179.6521 -0.0606 -1.1695 178.422 -39.2068 141.4161 141.281 -38.0962 -179.6925 -0.218 -0.1826 179.292 -179.8771 -0.3627 0.6024 -179.8833 17.4392 -160.53 -163.6426 18.3882 -179.0722 -1.2317 0.2759 178.1164 0.1235 -179.784 179.4352 -0.4723 0.749 -179.6218 -178.8391 0.7901 -0.2609 179.7903 -179.7378 0.3134 -0.5671 179.5566 179.9163 0.0401 179.6041 -0.5479 -0.4882 179.3597 179.9594 0.1116 0.3302 -179.5176 -179.7983 0.2973 0.15 -179.7544 -179.7885 0.1159 0.0868 179.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8646 NPrTT= 43463 LenC2= 7317 LenP2D= 23791. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 7.18D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00444 0.00924 0.01705 0.01765 0.01931 0.01952 0.02050 0.02059 0.02063 0.02080 0.02093 0.02108 0.02114 0.02125 0.02126 0.02127 0.02129 0.02131 0.02133 0.02140 0.02188 0.02218 0.02892 0.04607 0.14459 0.15481 0.15989 0.15999 0.16000 0.16002 0.16008 0.16025 0.16072 0.16261 0.17540 0.18976 0.22002 0.22018 0.22134 0.22660 0.22943 0.23288 0.24325 0.24804 0.24968 0.25001 0.25049 0.26330 0.27914 0.29916 0.33654 0.33688 0.34338 0.34627 0.34643 0.34668 0.34716 0.34802 0.34818 0.34857 0.35320 0.35730 0.37688 0.41542 0.41703 0.41831 0.42276 0.45032 0.45410 0.45616 0.45967 0.46079 0.46230 0.46412 0.49378 0.58138 0.88092 RFO step: Lambda=-5.74138607D-09. 1 2 0.00062380 0.00000020 0.00000014 0.00000007 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 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 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 3.70124 3.43823 2.41335 2.84668 2.68674 2.68804 2.77003 2.69545 2.69306 2.80763 2.59071 2.07941 2.06784 2.66670 2.06698 2.65854 2.06867 2.65847 2.06920 2.66405 2.07160 2.66169 2.06666 2.66607 2.06653 2.67192 2.06658 2.66536 2.06627 2.16460 2.04909 2.06950 2.15411 2.07067 2.05840 2.08617 2.11022 2.08680 2.22828 2.03706 2.01785 2.09922 2.07577 2.10819 2.11066 2.11425 2.05827 2.11672 2.05682 2.10964 2.11598 2.09785 2.06935 2.12219 2.08107 2.07993 2.07289 2.10927 2.10102 2.06919 2.11216 2.10184 2.07939 2.10409 2.09971 2.07274 2.10517 2.10528 2.07696 2.07881 2.12741 2.08019 2.08532 2.11768 3.12546 -0.01603 -0.01347 3.12823 -3.13869 0.00027 0.00021 3.13916 3.13933 -0.00166 0.00026 -3.14073 -0.00590 3.13630 3.13597 -0.00502 3.14126 -0.00111 -0.00061 3.14021 -3.14109 0.00034 0.00077 -3.14099 -0.01125 3.12944 3.13024 -0.01225 3.14098 0.00031 -0.00121 3.14130 -0.00056 3.14027 -3.13960 0.00123 -0.00036 3.14146 3.14062 -0.00075 0.00000 3.14135 -3.14083 0.00052 -0.00032 3.14151 3.14144 0.00008 3.14121 0.00046 0.00038 -3.14037 -3.14076 -0.00001 0.00061 3.14136 -3.14118 0.00047 0.00067 -3.14087 3.14133 -0.00032 -0.00050 3.14104 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00006 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00071 -0.00073 -0.00065 -0.00068 0.00007 -0.00005 0.00001 -0.00010 -0.00003 -0.00001 0.00002 0.00004 0.00004 0.00006 0.00004 0.00006 0.00002 0.00006 0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00018 -0.00026 -0.00015 -0.00023 0.00000 0.00008 -0.00002 0.00006 -0.00005 -0.00005 0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00011 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00026 -0.00028 -0.00019 -0.00021 0.00007 0.00001 0.00001 -0.00005 -0.00006 -0.00003 0.00000 0.00003 0.00032 0.00035 0.00021 0.00025 -0.00001 0.00000 0.00010 0.00010 -0.00003 0.00005 -0.00013 -0.00005 -0.00007 -0.00016 -0.00005 -0.00014 -0.00002 0.00007 -0.00006 0.00003 0.00000 -0.00002 0.00006 0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00005 -0.00005 0.00000 -0.00001 0.00004 -0.00007 0.00014 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00001 0.00004 -0.00005 -0.00096 -0.00101 -0.00085 -0.00090 0.00014 -0.00004 0.00002 -0.00015 -0.00009 -0.00004 0.00002 0.00007 0.00036 0.00041 0.00025 0.00031 0.00001 0.00005 0.00011 0.00016 -0.00005 0.00003 -0.00015 -0.00007 -0.00026 -0.00042 -0.00021 -0.00038 -0.00003 0.00015 -0.00008 0.00009 -0.00005 -0.00007 0.00013 0.00010 -0.00004 -0.00001 -0.00009 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00004 0.00001 -0.00004 0.00003 0.00003 0.00006 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00007 -0.00004 0.00001 0.00001 0.00006 3.70118 3.43837 2.41333 2.84673 2.68673 2.68803 2.77003 2.69546 2.69306 2.80763 2.59070 2.07941 2.06785 2.66671 2.06697 2.65855 2.06867 2.65846 2.06920 2.66404 2.07160 2.66168 2.06666 2.66605 2.06653 2.67195 2.06659 2.66537 2.06628 2.16456 2.04909 2.06953 2.15410 2.07069 2.05839 2.08618 2.11023 2.08678 2.22825 2.03707 2.01787 2.09923 2.07574 2.10821 2.11065 2.11421 2.05832 2.11669 2.05685 2.10965 2.11598 2.09783 2.06938 2.12219 2.08107 2.07993 2.07286 2.10930 2.10103 2.06917 2.11218 2.10184 2.07942 2.10409 2.09968 2.07277 2.10515 2.10526 2.07694 2.07878 2.12747 2.08020 2.08536 2.11763 3.12449 -0.01704 -0.01432 3.12733 -3.13855 0.00023 0.00023 3.13901 3.13924 -0.00169 0.00028 -3.14066 -0.00554 3.13671 3.13623 -0.00471 3.14127 -0.00105 -0.00050 3.14037 -3.14114 0.00037 0.00062 -3.14106 -0.01150 3.12902 3.13003 -0.01263 3.14095 0.00045 -0.00129 3.14139 -0.00061 3.14020 -3.13947 0.00133 -0.00039 3.14145 3.14053 -0.00082 -0.00001 3.14135 -3.14088 0.00048 -0.00022 3.14155 3.14145 0.00004 3.14124 0.00049 0.00043 -3.14032 -3.14075 0.00000 0.00060 3.14135 -3.14118 0.00042 0.00065 -3.14094 3.14129 -0.00030 -0.00049 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002889 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.113069e-09 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 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 6 6 9 10 7 11 12 8 8 19 20 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.9586 1.8194 1.2771 1.5064 1.4218 1.4225 1.4658 1.4264 1.4251 1.4857 1.3709 1.1004 1.0943 1.4112 1.0938 1.4068 1.0947 1.4068 1.095 1.4098 1.0962 1.4085 1.0936 1.4108 1.0936 1.4139 1.0936 1.4104 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 7 7 11 3 3 4 5 5 8 6 6 7 4 4 13 4 4 14 5 5 15 5 5 16 9 9 17 10 10 17 11 11 18 12 12 18 2 2 13 1 1 15 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 4 8 8 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 124.0225 117.404 118.5733 123.4216 118.6407 117.9377 119.5288 120.9066 119.5646 127.6709 116.7151 115.614 120.2767 118.933 120.7903 120.9321 121.1374 117.9303 121.2791 117.8473 120.8736 121.2366 120.1981 118.5653 121.5924 119.2363 119.1713 118.768 120.8523 120.3796 118.5558 121.0176 120.4266 119.14 120.5553 120.3047 118.7591 120.6175 120.6235 119.0011 119.1072 121.8916 119.1859 119.4799 121.3342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 10 10 6 6 9 9 11 11 12 12 7 7 12 12 7 7 11 11 3 3 4 4 5 5 19 19 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 3 8 3 8 13 21 13 21 14 22 14 22 8 19 8 19 15 23 15 23 16 24 16 24 7 20 7 20 6 20 6 20 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 2 14 2 14 2 13 2 13 1 16 1 16 1 15 1 179.0755 -0.9186 -0.7717 179.2342 -179.8336 0.0153 0.012 179.8609 179.8706 -0.0949 0.0148 -179.9507 -0.3378 179.6968 179.6781 -0.2874 179.9809 -0.0634 -0.0349 179.9208 -179.971 0.0198 0.044 -179.9652 -0.6444 179.3039 179.3496 -0.7021 179.9649 0.0175 -0.0694 179.9833 -0.0321 179.9243 -179.8858 0.0707 -0.0204 179.9923 179.9441 -0.0432 0.0003 179.986 -179.9561 0.0296 -0.0181 179.9954 179.9911 0.0046 179.9782 0.0266 0.0216 -179.9301 -179.9522 -0.0006 0.0352 179.9868 -179.9762 0.0271 0.0381 -179.9586 179.985 -0.0183 -0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.5168999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.082943 0.000000 8.993797 6.681409 0.000000 9.459123 4.496869 2.365688 0.000000 4.697171 9.158097 4.306086 5.013629 0.000000 8.475236 5.994044 1.215247 1.497685 3.845906 0.000000 6.168136 8.119376 2.842137 3.764993 1.471168 2.458990 0.000000 7.020915 6.819458 2.368839 2.541109 2.485103 1.486434 1.340533 0.000000 9.359278 3.987227 3.569350 1.402200 5.245475 2.531222 4.237744 3.001816 0.000000 10.704344 3.986349 2.868072 1.404284 6.224332 2.491724 4.916361 3.747860 2.432172 0.000000 4.171285 9.089112 5.223700 5.373014 1.404738 4.505728 2.506699 3.054291 5.236881 6.690236 0.000000 4.170509 10.429603 5.087403 6.173101 1.406735 4.875977 2.481478 3.650608 6.559548 7.273300 2.429843 0.000000 10.515268 2.693492 4.744965 2.426254 6.586408 3.809260 5.626835 4.368465 1.396950 2.809452 6.459643 7.912495 0.000000 11.732734 2.694113 4.241590 2.429068 7.393056 3.783922 6.156823 4.913434 2.812562 1.396684 7.690358 8.515523 2.446665 0.000000 2.864869 10.292448 6.573938 6.736457 2.431438 5.886113 3.786052 4.419316 6.531193 8.043556 1.397739 2.806076 7.685581 9.011427 0.000000 2.865466 11.494047 6.464234 7.389903 2.431868 6.172944 3.768326 4.849651 7.633965 8.533163 2.806266 1.396316 8.942798 9.724151 2.437584 0.000000 11.623611 1.724846 4.987366 2.772039 7.522182 4.269243 6.426849 5.135633 2.403651 2.401274 7.566179 8.770072 1.397636 1.396920 8.829933 9.881334 0.000000 1.910510 11.416615 7.085676 7.614753 2.786662 6.580835 4.257655 5.141333 7.605016 8.855268 2.408493 2.408329 8.827248 9.928684 1.396222 1.397535 9.891872 0.000000 6.704099 8.594487 2.574385 4.130104 2.183765 2.678319 1.100885 2.121734 4.802059 5.136057 3.382899 2.736380 6.191546 6.456307 4.557939 4.099743 6.877127 4.824795 0.000000 6.849986 6.485041 3.280805 2.696258 2.771222 2.200333 2.135763 1.089537 2.773831 3.921787 2.893808 4.016787 4.016404 4.882908 4.173827 5.017324 4.894266 5.063573 3.108415 0.000000 8.517049 4.848060 3.866725 2.168154 4.613636 2.756992 3.807867 2.724884 1.091013 3.422522 4.407692 5.991774 2.154782 3.903513 5.659305 6.966653 3.393875 6.809482 4.482812 2.394293 0.000000 10.965544 4.858979 2.613082 2.163431 6.408153 2.677301 5.038967 4.033675 3.419264 1.094202 7.076414 7.296068 3.903439 2.165339 8.427205 8.609873 3.399887 9.094993 5.081852 4.394382 4.320745 0.000000 5.020277 8.227208 5.091887 4.811559 2.166705 4.202320 2.732393 2.843395 4.440087 6.177051 1.089972 3.419326 5.581319 7.048812 2.155513 3.896221 6.771347 3.396609 3.689572 2.474390 3.519152 6.710567 0.000000 5.020503 10.685142 4.838552 6.289253 2.169310 4.880422 2.690649 3.896223 6.888240 7.252113 3.419958 1.090976 8.262224 8.568483 3.897050 2.155156 8.988284 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4.5732 0.6244 -4.4660 -2.1645 -5.8199 -79.8757 -55.9109 -18.3324 2.0133 -93.6318 14.5730 -29.6284 -30.0348 -6.0121 7.9295 -14029.4272 -1397.6824 -239.5436 -0.6975 -66.1870 -99.2691 -42.9820 -47.3448 -5.1237 -2410.0566 -2370.8587 -268.8292 -89.8776 -20.3251 -20.9267 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 0 311.5168999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.771393 0.000000 9.076340 6.818859 0.000000 9.746797 4.639309 2.407600 0.000000 4.793626 9.529291 4.295495 5.131085 0.000000 8.636024 6.143739 1.277091 1.506398 3.881381 0.000000 6.258488 8.392002 2.834299 3.840371 1.465837 2.478058 0.000000 7.208546 7.046735 2.405732 2.585580 2.546444 1.485734 1.370946 0.000000 9.717026 4.101050 3.719482 1.421759 5.445120 2.585984 4.407694 3.037167 0.000000 11.068501 4.098029 2.794689 1.422452 6.363797 2.503015 4.980587 3.860641 2.445263 0.000000 4.238309 9.565775 5.280207 5.543139 1.426372 4.572304 2.546851 3.091098 5.488250 6.903731 0.000000 4.238767 10.836486 5.064134 6.324793 1.425107 4.948959 2.486395 3.791685 6.786185 7.449794 2.443396 0.000000 10.983594 2.789112 4.872218 2.464822 6.836589 3.871252 5.818535 4.448182 1.411155 2.827725 6.787180 8.190481 0.000000 12.201894 2.792502 4.201419 2.465886 7.591825 3.814594 6.264765 5.049187 2.833273 1.406838 7.981913 8.749636 2.464547 0.000000 2.921683 10.852457 6.630458 6.940996 2.468764 5.973397 3.829882 4.495376 6.812755 8.308483 1.406803 2.824140 8.063955 9.369142 0.000000 2.923101 11.999134 6.462778 7.588503 2.474532 6.272926 3.794995 5.011322 7.907298 8.774800 2.832532 1.409753 9.288197 10.039847 2.462252 0.000000 12.141536 1.819434 5.039943 2.819876 7.771470 4.324546 6.592638 5.260877 2.426601 2.422217 7.908728 9.052042 1.408507 1.410822 9.239232 10.245747 0.000000 1.958614 11.990384 7.120539 7.836412 2.835024 6.687214 4.299944 5.276276 7.901791 9.136006 2.432167 2.426954 9.216192 10.299424 1.413920 1.410449 10.312672 0.000000 6.795273 8.749784 2.430803 4.110969 2.193114 2.611962 1.100379 2.096341 4.967818 5.010642 3.502158 2.657129 6.350725 6.381982 4.661764 4.065755 6.930486 4.869305 0.000000 7.076503 6.776271 3.369141 2.780861 2.835467 2.231111 2.147731 1.094256 2.676701 4.190417 2.838253 4.234337 4.032062 5.169319 4.205815 5.261431 5.081153 5.231650 3.086466 0.000000 8.832977 4.941706 4.108786 2.196831 4.837546 2.847390 4.039212 2.721375 1.093796 3.448565 4.652667 6.238385 2.152604 3.926748 5.912540 7.239666 3.407586 7.084486 4.803698 2.005028 0.000000 11.264905 4.973526 2.408180 2.162514 6.481394 2.652989 5.030874 4.133703 3.427090 1.094694 7.223954 7.408134 3.922145 2.181306 8.626084 8.786047 3.425252 9.309493 4.819488 4.704657 4.344015 0.000000 5.077949 8.703108 5.198369 4.982477 2.191958 4.271659 2.798261 2.820383 4.694097 6.392010 1.094971 3.443661 5.914150 7.343316 2.156660 3.927368 7.117239 3.418153 3.880195 2.202138 3.761880 6.861904 0.000000 5.089977 11.029877 4.781382 6.416088 2.181452 4.947374 2.683476 4.053878 7.088742 7.388479 3.438674 1.096242 8.498747 8.749283 3.920378 2.166957 9.217539 3.419168 2.382733 4.727044 6.692368 7.186168 4.355151 0.000000 11.157865 2.916555 5.852490 3.458903 7.322019 4.766024 6.463524 5.105431 2.184093 3.921296 7.065219 8.720786 1.093631 3.451494 8.245231 9.715006 2.176684 9.488923 7.116060 4.488445 2.484482 5.015765 6.095109 9.139578 0.000000 13.203605 2.922154 4.849017 3.460210 8.534509 4.684724 7.161736 6.011335 3.926779 2.181883 9.002733 9.631435 3.451392 1.093561 10.398489 10.955086 2.179212 11.284409 7.165247 6.213578 5.020144 2.532090 8.401148 9.547593 4.348267 0.000000 3.019572 11.062656 7.444639 7.465762 3.460411 6.662161 4.720337 5.178487 7.138221 8.870395 2.176980 3.917701 8.285844 9.826707 1.093587 3.450142 9.546268 2.180726 5.633740 4.685029 6.149148 9.294083 2.486401 5.013932 8.323957 10.887100 0.000000 3.029255 12.983659 7.173930 8.502016 3.464831 7.127262 4.666060 5.952806 8.908205 9.626196 3.925948 2.180164 10.301218 10.929790 3.452714 1.093422 11.211127 2.180855 4.743318 6.290361 8.282619 9.549751 5.020755 2.501022 10.763976 11.807168 4.352364 0.000000 1.0302900 0.0655323 0.0616141 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8646 NPrTT= 43463 LenC2= 7247 LenP2D= 23428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 7.56D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1124.97767245926 -1124.98469059261 -0.007018133349 -1125.15777008712 -0.173079494513 -1122.92050224214 2.237267844989 -1125.02939420507 -2.108891962933 -1125.26166174781 -0.232267542742 -1125.26938525672 -0.007723508910 -1125.27167060785 -0.002285351133 -1125.27207973356 -0.000409125710 -1125.27209038270 -0.000010649136 -1125.27209154424 -0.000001161537 -1125.27209195555 -0.000000411312 -1125.27209197520 -0.000000019649 -1125.27209197786 -0.000000002658 -1125.27209197822 -0.000000000367 -1125.27209197821 0.000000000017 -1125.27209198 16 1.112719838839e+03 -4.944070195616e+03 1.551602661169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.37896356e-01 5.44839505e-01 7.07973812e-02 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 35 17 8 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 0.017061763 0.008100177 0.002040740 -0.038477118 0.023247311 0.003001963 -0.002893378 -0.080091450 -0.012295692 0.008314695 -0.006894901 0.001396981 -0.012472476 -0.008316790 -0.002121125 0.001318341 0.068282432 0.010697533 0.025140637 -0.007330138 -0.004409758 -0.020994823 0.007077878 0.000252372 0.005902233 0.006329451 -0.000694581 -0.003425631 -0.009112714 0.002234908 -0.003037625 0.006603205 0.000999087 0.002048716 -0.006072286 -0.002148742 0.002976915 0.006156382 -0.003936125 -0.002231250 -0.007928550 0.003065527 -0.002849316 0.011496612 -0.001977488 0.007528972 -0.008654420 0.003670555 0.018145349 -0.009692921 -0.001771512 0.000073026 -0.000582332 0.000355082 -0.004965427 -0.000867107 0.003277488 0.003035232 0.004830861 0.001039229 0.002332059 0.001310828 -0.001129850 0.001072148 -0.000346449 -0.000248891 -0.002419820 0.001565897 -0.001757654 -0.000593319 -0.002935436 0.000210627 -0.001126842 0.002525046 -0.000955281 -0.002433847 -0.000163091 0.001078896 0.001207287 0.001547008 -0.000399133 0.001763496 -0.000084502 0.000524844 0.080091450 0.014032688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.29107143694 -1125.29116289191 -0.000091454977 -1125.29116318666 -0.000000294749 -1125.29116314089 0.000000045776 -1125.29116328322 -0.000000142333 -1125.29116328540 -0.000000002184 -1125.29116328543 -0.000000000025 -1125.29116328546 -0.000000000027 -1125.29116328551 -0.000000000059 -1125.29116329 9 1.111768123793e+03 -4.900375900420e+03 1.530319512211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.02383 0.33619 -0.04716 -0.66799 -0.34724 0.79929 0.00426 0.08527 0.03271 -0.47757 -0.01162 -0.40599 -0.11259 1.26738 0.90641 0.80693 0.07403 0.45655 -0.55977 0.95580 -0.05838 0.74298 -0.25390 -0.57436 1.20298 -0.24255 -1.07529 0.24573 0.72647 0.03456 0.39898 0.09906 1.11280 -0.19043 0.01079 0.51301 -0.01912 0.01131 -0.00979 0.04233 0.71877 -0.04356 0.28677 0.20381 0.91639 0.65668 -1.54465 -1.37330 -1.25965 -0.27981 0.04329 -1.70584 -0.35615 -0.53746 -0.01009 -1.44072 -0.45990 1.03673 0.82134 0.42765 -0.16788 -0.05685 0.70173 -0.38155 -0.22258 0.18958 0.38359 -0.08969 -1.54478 0.20745 0.19690 -0.70052 1.10443 0.87772 -0.70965 0.87621 -0.08333 -0.03042 -0.50947 -0.06501 -2.18686 1.80326 0.20206 1.18548 1.32718 -1.42135 1.19007 -2.43181 -0.59566 -0.52309 0.04035 0.00002 -0.00017 -0.00687 -0.77025 0.00823 -0.04589 0.04921 0.06352 -0.06734 0.11127 0.08388 0.01298 -0.02454 0.00296 0.02111 0.01023 0.01925 0.05954 -0.03099 -0.06307 0.00242 -0.00100 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21482 0.78574 0.98947 1.31654 1.35181 0.21883 0.48887 0.54949 0.01110 0.02401 0.01939 0.74384 1.22402 0.97467 1.01025 1.08947 0.92819 1.78585 1.79946 1.80216 0.22855 0.22748 0.22785 0.70899 0.88233 0.91038 0.63489 0.89141 0.97273 1.13254 0.85916 0.97467 0.86886 1.34091 1.04480 0.97735 0.46878 0.21963 0.35961 1.17438 0.81383 0.75380 0.47298 0.90999 0.90902 0.78106 -0.10061 -0.24701 0.22493 1.17436 0.81394 0.75736 0.42063 0.91584 0.91065 0.77826 -0.13958 -0.32341 0.19789 1.17459 0.81374 0.78682 0.37007 0.93399 0.85369 0.69198 0.03973 0.05398 0.18126 1.17444 0.81386 0.75969 0.57492 0.92342 0.95862 0.70615 -0.01877 0.17279 0.20609 1.17435 0.81390 0.74960 0.55266 0.91341 0.92781 0.78023 0.02506 0.10525 0.26185 1.17439 0.81398 0.75407 0.55995 0.93422 0.92207 0.74987 0.11700 0.06414 0.23604 1.17441 0.81400 0.75662 0.56138 0.90906 0.96420 0.72922 0.02260 0.19510 0.21164 1.17439 0.81399 0.75387 0.56035 0.93108 0.92032 0.75682 0.13432 0.08957 0.23093 1.17441 0.81400 0.75627 0.55906 0.91451 0.93801 0.74973 0.04978 0.18509 0.23893 1.17437 0.81405 0.75142 0.53026 0.89844 0.94466 0.77639 -0.05878 0.16757 0.22892 1.17438 0.81406 0.75250 0.53833 0.94962 0.89901 0.76980 0.12739 -0.02929 0.22537 1.17439 0.81404 0.75498 0.52954 0.90159 0.94288 0.77051 -0.08646 0.16691 0.22151 1.17438 0.81406 0.75436 0.53623 0.94300 0.90388 0.76979 0.08602 -0.00094 0.21396 1.17454 0.81394 0.75514 0.64290 0.79183 0.91943 0.81146 -0.03255 -0.01514 0.24320 1.17455 0.81399 0.75117 0.66736 0.78545 0.92054 0.80963 -0.00850 0.04409 0.26133 0.50817 0.21874 0.51902 0.27483 0.51774 0.25921 0.50768 0.20520 0.51627 0.25088 0.51361 0.23875 0.51121 0.23067 0.51089 0.22811 0.51198 0.23421 0.51181 0.23176 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 Br Cl O 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 0.029928 -0.042514 -0.246310 0.307627 0.494048 0.100152 -0.271207 -0.304122 -0.325728 -0.338220 -0.365639 -0.379805 -0.227300 -0.221169 -0.189890 -0.194754 -0.104749 -0.219599 0.273086 0.206143 0.223053 0.287121 0.232849 0.247635 0.258119 0.261003 0.253809 0.256436 0.00000 4.77695916e-01 6.75134101e-01 -1.07745162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2142 1.7160 -0.2739 2.1199 -129.0521 -116.1560 -126.2136 -2.8633 0.6058 -1.6761 -5.2449 7.6512 -2.4063 -2.8633 0.6058 -1.6761 -50.5396 -42.6823 13.5169 -1.8499 -97.6987 15.5838 -25.1789 -24.2779 -0.6231 -4.3418 -15392.8722 -1249.6849 -174.6039 101.9547 52.6978 -65.9821 78.2246 66.7919 92.2268 -2543.6884 -2623.4535 -250.2520 -14.5818 26.1267 -8.6273 0 -1125.2911633 4.876E-9 1.043E-5 -3.8994353,5.6884942,-1.7890588,-2.1288093,0.4504216,-1.2461671 C01 [X(C15H10Br1Cl1O1)] 0.4776959 0.6751341 -0.1077452 @ -0.000008220 0.000006974 -0.000003257 -0.000034488 0.000006129 -0.000003434 0.000004139 0.000020423 0.000001463 -0.000020969 0.000003431 0.000002614 0.000006497 -0.000001207 -0.000006071 0.000009911 -0.000030635 0.000006711 -0.000011630 -0.000003996 -0.000003009 0.000013914 0.000004473 0.000000325 0.000002694 0.000000017 -0.000004959 0.000015969 -0.000009673 -0.000000044 0.000001099 0.000010859 -0.000000445 0.000003596 0.000006818 0.000008000 -0.000010983 0.000000151 -0.000002193 -0.000010607 -0.000002420 0.000001092 -0.000014177 -0.000001386 -0.000002494 -0.000012551 0.000006779 -0.000004031 0.000045374 -0.000028377 0.000005006 0.000023666 0.000011151 -0.000003684 0.000003275 0.000002612 0.000006129 -0.000004538 0.000000820 -0.000001663 0.000000312 -0.000007017 -0.000000390 -0.000000030 -0.000002405 0.000004795 -0.000003937 0.000000554 -0.000000593 0.000003774 0.000004919 0.000002773 -0.000004434 -0.000006208 -0.000003340 0.000000818 -0.000005677 0.000003492 -0.000001811 0.000006181 -0.000004971 0.000003335 0.000006710 0.000002177 311.5168999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292874 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.5168999999998 0 1 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9704.inp" -scrdir="/scratch/" chk=000292874-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 000292874 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 79 35 16 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 78.9183361 34.9688527 15.9949146 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 3 3 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 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| 0.000123 0.000036 0.104678 0.032641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.993611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.9971092632 209 479 209 66 66 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 28 28 28 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 0 311.5168999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.771393 0.000000 9.076341 6.818859 0.000000 9.746798 4.639308 2.407600 0.000000 4.793626 9.529291 4.295496 5.131085 0.000000 8.636024 6.143739 1.277091 1.506399 3.881381 0.000000 6.258488 8.392002 2.834299 3.840372 1.465837 2.478058 0.000000 7.208546 7.046735 2.405732 2.585580 2.546445 1.485733 1.370946 0.000000 9.717025 4.101051 3.719481 1.421759 5.445119 2.585984 4.407693 3.037166 0.000000 11.068501 4.098030 2.794688 1.422451 6.363797 2.503015 4.980586 3.860640 2.445264 0.000000 4.238310 9.565775 5.280206 5.543139 1.426371 4.572303 2.546851 3.091098 5.488249 6.903731 0.000000 4.238766 10.836486 5.064134 6.324794 1.425107 4.948959 2.486395 3.791685 6.786184 7.449794 2.443395 0.000000 10.983595 2.789112 4.872218 2.464822 6.836590 3.871252 5.818535 4.448182 1.411156 2.827725 6.787180 8.190481 0.000000 12.201893 2.792502 4.201419 2.465885 7.591825 3.814594 6.264765 5.049186 2.833273 1.406838 7.981912 8.749636 2.464546 0.000000 2.921683 10.852457 6.630459 6.940996 2.468763 5.973397 3.829882 4.495377 6.812755 8.308483 1.406804 2.824139 8.063956 9.369141 0.000000 2.923100 11.999134 6.462778 7.588504 2.474532 6.272926 3.794996 5.011323 7.907298 8.774800 2.832532 1.409754 9.288198 10.039847 2.462251 0.000000 12.141536 1.819434 5.039943 2.819876 7.771470 4.324546 6.592638 5.260876 2.426601 2.422218 7.908728 9.052042 1.408506 1.410822 9.239232 10.245747 0.000000 1.958614 11.990384 7.120539 7.836413 2.835024 6.687214 4.299944 5.276276 7.901790 9.136005 2.432167 2.426953 9.216192 10.299424 1.413920 1.410448 10.312672 0.000000 6.795272 8.749784 2.430803 4.110969 2.193114 2.611961 1.100378 2.096340 4.967817 5.010641 3.502157 2.657129 6.350725 6.381981 4.661764 4.065756 6.930486 4.869305 0.000000 7.076503 6.776272 3.369142 2.780862 2.835467 2.231111 2.147731 1.094256 2.676701 4.190417 2.838252 4.234336 4.032063 5.169319 4.205815 5.261431 5.081153 5.231650 3.086465 0.000000 8.832977 4.941706 4.108786 2.196831 4.837546 2.847390 4.039212 2.721375 1.093796 3.448566 4.652666 6.238384 2.152605 3.926748 5.912540 7.239666 3.407586 7.084486 4.803698 2.005028 0.000000 11.264905 4.973526 2.408179 2.162514 6.481394 2.652989 5.030874 4.133702 3.427090 1.094694 7.223954 7.408134 3.922145 2.181306 8.626084 8.786047 3.425252 9.309493 4.819488 4.704657 4.344015 0.000000 5.077949 8.703108 5.198369 4.982478 2.191957 4.271659 2.798261 2.820384 4.694097 6.392010 1.094971 3.443660 5.914150 7.343316 2.156659 3.927367 7.117239 3.418153 3.880194 2.202138 3.761881 6.861904 0.000000 5.089977 11.029877 4.781382 6.416088 2.181452 4.947374 2.683476 4.053878 7.088741 7.388478 3.438674 1.096242 8.498747 8.749282 3.920378 2.166958 9.217538 3.419168 2.382733 4.727044 6.692368 7.186167 4.355151 0.000000 11.157865 2.916555 5.852490 3.458903 7.322019 4.766024 6.463524 5.105431 2.184094 3.921297 7.065218 8.720785 1.093632 3.451494 8.245231 9.715006 2.176684 9.488923 7.116059 4.488445 2.484482 5.015765 6.095109 9.139578 0.000000 13.203605 2.922153 4.849017 3.460209 8.534509 4.684724 7.161735 6.011334 3.926779 2.181883 9.002733 9.631435 3.451391 1.093561 10.398489 10.955086 2.179212 11.284408 7.165246 6.213578 5.020144 2.532090 8.401148 9.547593 4.348267 0.000000 3.019572 11.062656 7.444639 7.465762 3.460411 6.662161 4.720337 5.178488 7.138221 8.870395 2.176981 3.917701 8.285845 9.826707 1.093587 3.450141 9.546268 2.180726 5.633739 4.685029 6.149148 9.294083 2.486401 5.013932 8.323957 10.887100 0.000000 3.029255 12.983659 7.173930 8.502016 3.464831 7.127261 4.666059 5.952805 8.908204 9.626195 3.925948 2.180163 10.301218 10.929789 3.452713 1.093422 11.211127 2.180855 4.743317 6.290360 8.282619 9.549750 5.020754 2.501022 10.763976 11.807167 4.352364 0.000000 C15H10BrClO 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 0 311.5168999999998 AuxInfo=1/0/N:11,12,7,9,10,15,16,13,14,8,5,4,18,17,6,1,2,3/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s6s7;s4;s4;s5;s5;s9;s10;s11;s12;s2s13s14;s1s15s16;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0302902 0.0655323 0.0616141 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= 8646 NPrTT= 43463 LenC2= 7247 LenP2D= 23428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 7.56D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1125.00953189626 -1124.23837903990 0.771152856360 -1124.96802770047 -0.729648660576 -1125.26268133222 -0.294653631744 -1125.26570389238 -0.003022560158 -1125.29018461919 -0.024480726815 -1125.29073269931 -0.000548080122 -1125.29096116725 -0.000228467941 -1125.29104313074 -0.000081963488 -1125.29110022000 -0.000057089254 -1125.29112371666 -0.000023496667 -1125.29112538622 -0.000001669554 -1125.29112573561 -0.000000349391 -1125.29112577240 -0.000000036789 -1125.29112577510 -0.000000002699 -1125.29112577537 -0.000000000275 -1125.29112577541 -0.000000000043 -1125.29112577543 -0.000000000015 -1125.29112578 18 1.111768204751e+03 -4.900375882462e+03 1.530319442672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585377. IVT= 152497 IEndB= 152497 NGot= 939524096 MDV= 698569115 LenX= 698569115 LenY= 698524993 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441534. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 1.38D+03 2.92D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 1.89D+02 3.09D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.15D+00 1.89D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 1.23D-03 4.34D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 2.15D-07 1.20D-04. 19 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 2.04D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 3.39D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.929 1.361 186.588 -0.484 -0.235 67.932 767.847 -4.576 425.963 -1.430 -0.627 98.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1658.400S 2018-04-24T14:49:26.000+02:00 -100.71548 -18.75280 -9.99460 -9.98514 -9.98302 -9.94595 -9.94044 -9.93910 -9.93871 -9.93862 -9.93733 -9.93665 -9.93659 -9.93655 -9.93421 -9.92840 -9.92469 -9.19449 -7.02021 -7.00667 -7.00606 -0.94642 -0.82467 -0.82068 -0.77741 -0.77386 -0.73699 -0.70967 -0.70603 -0.69911 -0.67816 -0.60842 -0.58365 -0.57855 -0.56709 -0.53996 -0.50674 -0.48525 -0.46923 -0.44679 -0.43714 -0.43394 -0.42694 -0.41516 -0.40610 -0.40223 -0.38754 -0.37988 -0.37942 -0.36913 -0.35228 -0.35150 -0.34521 -0.33558 -0.33081 -0.32106 -0.31208 -0.29641 -0.27997 -0.26806 -0.26432 -0.25836 -0.25410 -0.23507 -0.22119 -0.21095 -0.12714 -0.07847 -0.06734 -0.06279 -0.05909 -0.02898 -0.02470 0.01870 0.03543 0.04627 0.05071 0.06344 0.08215 0.08403 0.09673 0.09885 0.10935 0.13405 0.13616 0.14198 0.14569 0.14981 0.15740 0.15831 0.17256 0.18453 0.19706 0.20919 0.21871 0.23579 0.24113 0.25266 0.25736 0.25890 0.26140 0.27783 0.28496 0.28989 0.29387 0.29868 0.31064 0.31239 0.31653 0.31866 0.32982 0.33136 0.33426 0.34255 0.34828 0.35865 0.36867 0.36949 0.37078 0.37179 0.37886 0.38216 0.38847 0.39423 0.39431 0.40060 0.40761 0.40803 0.41204 0.41983 0.44757 0.45045 0.45730 0.46980 0.47192 0.48025 0.48489 0.50003 0.50469 0.50884 0.52315 0.54518 0.56223 0.57962 0.59535 0.60757 0.62094 0.63793 0.64722 0.66751 0.67648 0.68644 0.69124 0.72586 0.73885 0.74885 0.76834 0.77182 0.80809 0.83180 0.86731 0.88824 0.90175 0.91718 0.93082 0.93174 0.95545 0.95689 0.98425 1.01533 1.02051 1.02852 1.03679 1.09552 1.10263 1.13386 1.14770 1.19667 1.20629 1.22893 1.28571 1.31550 1.37077 1.41683 1.43603 1.50270 1.66772 5.86253 5.89496 5.89748 7.53106 8.79975 22.22965 22.36211 22.45775 22.48127 22.53813 22.54088 22.54694 22.57723 22.62338 22.67391 22.68004 22.68703 22.73750 22.75844 22.76930 41.54613 217.70159 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 Br Cl O 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 0.029918 -0.042525 -0.246285 0.307698 0.494065 0.100086 -0.271314 -0.304002 -0.325806 -0.338279 -0.365658 -0.379778 -0.227318 -0.221250 -0.190015 -0.194754 -0.104708 -0.219563 0.273118 0.206134 0.223073 0.287162 0.232862 0.247665 0.258138 0.261041 0.253842 0.256453 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 Br Cl O C C C C C C C C C C C C C C C 0.029918 -0.042525 -0.246285 0.307698 0.494065 0.100086 0.001804 -0.097868 -0.102733 -0.051117 -0.132796 -0.132112 0.030819 0.039792 0.063827 0.061699 -0.104708 -0.219563 0.00000 5.00442699e-01 -6.67338481e-01 7.51544022e-06 4.54929176e+02 1.36127411e+00 1.86588225e+02 -4.83670221e-01 -2.35242504e-01 6.79320727e+01 -8.1757 -4.9832 -0.0020 -0.0013 -0.0011 2.3842 9.2224 23.1543 32.4284 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 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 4.8596 23.1424 32.4120 51.4828 81.1827 126.9495 131.0015 154.7502 166.4407 214.2036 269.6257 273.7286 297.6768 328.1782 336.1001 391.1902 405.4919 407.9209 470.9281 495.6513 502.3364 521.1181 610.3043 623.0306 625.3882 664.3254 701.8093 714.3515 742.8346 786.2741 822.5170 827.3304 832.9531 855.2259 878.4121 890.6727 954.3810 960.7230 972.8762 993.5268 995.9814 997.9371 1017.8894 1026.8735 1062.1395 1073.6140 1108.6544 1114.6650 1182.9591 1191.7387 1217.7352 1224.1418 1285.9279 1297.9521 1313.7253 1332.0786 1369.4392 1374.9455 1397.8581 1401.5768 1472.5601 1477.2233 1515.1322 1564.1262 1579.4319 1592.4529 1595.4453 1636.8160 3098.7876 3138.0747 3142.5888 3147.1977 3155.7689 3158.1330 3171.1031 3173.6072 3174.5003 3177.4198 3.7442 4.6980 11.8027 9.5084 7.6151 6.8361 4.6722 14.0360 4.0744 8.3257 5.6594 6.6979 8.5313 7.1290 4.0393 6.6530 2.8378 2.8363 3.2246 6.8560 2.7471 5.2819 7.4616 7.1357 7.0927 3.8856 7.3947 3.4280 2.8487 6.5160 1.3597 1.3043 1.4534 1.5530 4.3507 1.9719 1.3814 1.3558 1.3760 4.6562 4.4596 1.3596 1.2328 3.4846 2.7106 2.7447 1.3944 1.3997 1.1523 1.1164 3.2013 1.4327 1.3068 1.4287 2.0478 1.6265 4.1064 4.7184 4.1601 3.3078 2.3621 2.4368 10.5621 6.9463 7.5401 5.9863 6.2075 5.5826 1.0894 1.0900 1.0896 1.0892 1.0887 1.0875 1.0957 1.0962 1.0966 1.0973 0.0001 0.0015 0.0073 0.0148 0.0296 0.0649 0.0472 0.1980 0.0665 0.2251 0.2424 0.2957 0.4454 0.4524 0.2688 0.5999 0.2749 0.2781 0.4213 0.9924 0.4084 0.8451 1.6375 1.6319 1.6344 1.0103 2.1459 1.0307 0.9262 2.3734 0.5420 0.5260 0.5941 0.6693 1.9779 0.9216 0.7413 0.7373 0.7673 2.7080 2.6064 0.7978 0.7525 2.1649 1.8017 1.8640 1.0098 1.0246 0.9501 0.9342 2.7970 1.2650 1.2732 1.4181 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