Gaussian 09 GINC-KIMIK2035 CBGUSER 000261777 EM64L-G09RevD.01 8-Mar-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 285.5027999999998 0 1 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30924.inp" -scrdir="/scratch/" chk=000261777.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 000261777 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 15 15 16 9 14 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 14 19 15 20 16 21 14 16 22 23 1.8903 1.7212 1.3782 1.0059 1.0063 1.5078 1.5112 1.1086 1.1086 1.4313 1.3786 1.4661 1.3883 1.4315 1.3834 1.387 1.4259 1.3983 1.0912 1.4082 1.0867 1.4068 1.0866 1.4184 1.3944 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 1 1 5 6 6 14 7 7 15 8 8 16 3 3 9 2 2 10 11 11 16 12 12 15 3 3 3 4 4 4 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 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 9 14 14 10 13 13 16 22 22 15 23 23 122.4568 120.9196 116.6202 102.8714 111.743 111.7447 112.2774 112.2784 106.0858 110.5021 129.1689 120.329 108.0653 120.5223 131.4124 110.2135 129.0442 120.7422 108.3477 131.1312 120.5211 122.291 117.3902 120.3188 118.6911 121.0675 120.2414 118.3851 121.3091 120.3058 118.4064 121.118 120.4755 119.4098 122.6801 117.9101 118.5704 119.2009 122.2287 120.9633 119.192 119.8447 120.9818 119.2122 119.806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 3 3 9 9 11 11 22 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 3 14 3 14 2 13 2 13 16 22 16 22 15 23 15 23 2 10 2 10 12 23 12 23 0.434 -179.6407 179.746 -0.3287 0.002 -179.9975 -120.6471 59.3535 120.6531 -59.3464 -0.0015 179.999 120.2804 -59.7191 -120.2858 59.7147 -0.0018 179.9975 179.9977 -0.003 -0.0137 -179.9957 179.9869 0.0049 0.0008 -179.9997 -179.9983 0.0012 0.005 -179.9976 -179.996 0.0014 0.0005 -179.9991 -179.9999 0.0004 179.9995 -0.0002 0.0 -179.9996 179.9999 -0.0009 -0.0005 179.9987 -0.0626 -179.9915 179.9202 -0.0086 179.994 -0.0091 -0.0034 179.9934 -0.0003 -179.9999 179.9993 -0.0003 0.0002 -180.0 -179.999 0.0008 0.0813 -179.9155 -179.9923 0.0109 0.0002 -179.9996 179.9998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6312 LenP2D= 21336. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.84D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00914 0.01339 0.01513 0.01581 0.01710 0.01796 0.01837 0.01946 0.01979 0.01980 0.01980 0.02043 0.02082 0.02086 0.02087 0.02137 0.02166 0.02167 0.02181 0.02190 0.04887 0.07106 0.08520 0.09309 0.13058 0.16000 0.16000 0.16000 0.16002 0.16003 0.16081 0.17286 0.19822 0.22004 0.22612 0.23808 0.23925 0.24566 0.25000 0.25000 0.25024 0.25351 0.28927 0.30332 0.30688 0.31539 0.32748 0.32750 0.34690 0.34947 0.34975 0.35201 0.35234 0.35324 0.36203 0.38678 0.41603 0.42063 0.43694 0.44378 0.45630 0.46115 0.46581 0.46703 0.46883 0.48003 0.48869 0.49358 0.50428 RFO step: Lambda=-4.96268346D-06. 1 2 0.00075387 0.00000055 0.00000038 0.00000019 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 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 D65 D66 D67 D68 3.72481 3.46443 2.61346 1.92215 1.92237 2.87435 2.88249 2.09324 2.09324 2.70191 2.63952 2.78210 2.66710 2.69991 2.65492 2.67018 2.70373 2.64812 2.06700 2.68070 2.07208 2.67304 2.07158 2.70362 2.67908 2.07068 2.07107 2.09679 2.09000 2.09639 1.79338 1.94753 1.94753 1.96155 1.96155 1.85499 1.92208 2.27084 2.09026 1.89454 2.09873 2.28991 1.92137 2.25792 2.10389 1.89340 2.28643 2.10335 2.08332 2.06789 2.13198 2.06473 2.12609 2.09236 2.07681 2.10967 2.09671 2.07233 2.11331 2.09754 2.14244 2.12186 2.01889 2.07631 2.04510 2.16178 2.10265 2.09108 2.08946 2.10733 2.08853 2.08732 0.00150 -3.14032 3.14071 -0.00111 -0.00001 3.14156 -2.10543 1.03615 2.10540 -1.03621 0.00001 -3.14158 2.09576 -1.04583 -2.09574 1.04586 0.00001 -3.14151 -3.14157 0.00009 0.00011 -3.14155 -3.14150 0.00002 0.00000 3.14157 3.14151 -0.00010 -0.00008 3.14149 -3.14158 -0.00002 0.00000 -3.14158 3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14158 -0.00043 3.14137 3.14123 -0.00015 3.14150 -0.00006 -0.00006 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00041 -3.14122 -3.14140 0.00017 0.00000 -3.14158 3.14159 0.00000 -0.00019 0.00033 -0.00033 -0.00029 -0.00022 -0.00020 -0.00017 0.00000 0.00000 0.00023 -0.00019 0.00016 -0.00004 0.00003 -0.00020 -0.00030 0.00067 -0.00016 -0.00021 0.00000 -0.00020 0.00004 -0.00019 0.00025 -0.00036 -0.00008 -0.00008 0.00020 -0.00006 -0.00014 0.00022 -0.00005 -0.00005 -0.00007 -0.00007 0.00003 -0.00013 -0.00009 0.00022 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00005 0.00011 -0.00006 0.00016 -0.00003 -0.00012 -0.00018 -0.00006 0.00024 -0.00007 -0.00003 0.00010 0.00004 -0.00010 0.00007 -0.00007 0.00042 -0.00035 -0.00053 0.00010 0.00043 0.00005 0.00006 -0.00011 -0.00001 0.00009 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 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 0.00009 0.00079 -0.00012 -0.00005 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 0.00009 -0.00013 -0.00002 -0.00003 -0.00018 -0.00029 -0.00006 -0.00018 -0.00004 -0.00016 -0.00005 -0.00020 0.00001 -0.00004 -0.00003 -0.00020 -0.00015 0.00035 -0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00010 0.00003 0.00010 -0.00013 -0.00002 0.00003 -0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00017 -0.00012 0.00029 -0.00028 0.00014 0.00014 -0.00003 -0.00002 0.00005 -0.00003 -0.00004 0.00007 0.00046 -0.00004 -0.00042 -0.00003 -0.00048 0.00052 0.00001 0.00004 -0.00005 0.00003 0.00004 -0.00007 -0.00008 -0.00007 0.00005 0.00006 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00005 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 0.00137 -0.00066 -0.00058 -0.00043 -0.00063 -0.00055 -0.00001 -0.00001 0.00059 -0.00031 0.00054 -0.00004 0.00011 -0.00033 -0.00055 0.00171 -0.00031 -0.00061 0.00007 -0.00054 0.00015 -0.00049 0.00074 -0.00070 -0.00020 -0.00021 0.00121 -0.00041 -0.00080 0.00088 -0.00008 -0.00008 -0.00030 -0.00030 -0.00012 -0.00059 -0.00032 0.00091 0.00011 -0.00010 -0.00001 -0.00025 -0.00004 0.00030 -0.00015 0.00044 -0.00029 0.00055 -0.00015 -0.00039 -0.00088 -0.00049 0.00137 -0.00030 -0.00027 0.00058 0.00018 -0.00062 0.00045 -0.00036 0.00169 -0.00133 -0.00222 0.00043 0.00179 0.00020 0.00049 -0.00069 -0.00008 0.00057 -0.00049 -0.00063 -0.00053 0.00036 0.00046 0.00000 0.00001 -0.00013 -0.00012 0.00013 0.00014 0.00000 0.00000 0.00029 0.00029 -0.00029 -0.00029 0.00000 -0.00004 -0.00001 -0.00005 -0.00007 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00022 0.00012 0.00017 0.00008 0.00005 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00020 -0.00018 -0.00011 -0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00060 0.00216 -0.00078 -0.00064 -0.00049 -0.00066 -0.00058 -0.00003 -0.00003 0.00053 -0.00039 0.00048 0.00005 -0.00002 -0.00035 -0.00058 0.00153 -0.00060 -0.00067 -0.00011 -0.00057 -0.00002 -0.00054 0.00055 -0.00069 -0.00024 -0.00024 0.00101 -0.00056 -0.00045 0.00083 -0.00011 -0.00011 -0.00030 -0.00030 -0.00002 -0.00057 -0.00022 0.00078 0.00009 -0.00007 -0.00002 -0.00022 -0.00010 0.00032 -0.00013 0.00041 -0.00028 0.00037 -0.00027 -0.00010 -0.00116 -0.00035 0.00151 -0.00033 -0.00030 0.00063 0.00014 -0.00066 0.00052 0.00010 0.00165 -0.00176 -0.00226 -0.00005 0.00231 0.00021 0.00052 -0.00073 -0.00006 0.00061 -0.00055 -0.00071 -0.00060 0.00041 0.00052 0.00000 0.00001 -0.00009 -0.00008 0.00009 0.00010 0.00000 0.00000 0.00022 0.00022 -0.00022 -0.00022 0.00000 -0.00005 -0.00001 -0.00006 -0.00007 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00023 0.00013 0.00018 0.00008 0.00005 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00021 -0.00019 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00000 3.72420 3.46659 2.61268 1.92151 1.92189 2.87369 2.88191 2.09321 2.09321 2.70244 2.63913 2.78257 2.66715 2.69989 2.65458 2.66960 2.70525 2.64752 2.06633 2.68058 2.07151 2.67302 2.07104 2.70417 2.67839 2.07044 2.07082 2.09780 2.08944 2.09595 1.79421 1.94741 1.94741 1.96126 1.96125 1.85498 1.92151 2.27063 2.09104 1.89463 2.09866 2.28989 1.92115 2.25782 2.10421 1.89327 2.28684 2.10308 2.08369 2.06762 2.13187 2.06357 2.12574 2.09388 2.07648 2.10937 2.09734 2.07247 2.11265 2.09806 2.14254 2.12351 2.01714 2.07405 2.04505 2.16409 2.10286 2.09160 2.08873 2.10728 2.08914 2.08677 0.00079 -3.14091 3.14112 -0.00059 -0.00001 3.14158 -2.10552 1.03607 2.10548 -1.03611 0.00001 -3.14158 2.09598 -1.04561 -2.09596 1.04564 0.00001 -3.14156 -3.14158 0.00004 0.00004 -3.14157 -3.14155 0.00001 0.00000 3.14158 3.14156 -0.00004 -0.00003 3.14154 -3.14159 -0.00002 -0.00001 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 -0.00020 3.14150 3.14142 -0.00007 3.14155 -0.00003 -0.00002 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00019 -3.14141 -3.14151 0.00007 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000139 0.002579 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.764279e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 15 15 16 9 14 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 14 19 15 20 16 21 14 16 22 23 1.9711 1.8333 1.383 1.0172 1.0173 1.521 1.5253 1.1077 1.1077 1.4298 1.3968 1.4722 1.4114 1.4287 1.4049 1.413 1.4308 1.4013 1.0938 1.4186 1.0965 1.4145 1.0962 1.4307 1.4177 1.0958 1.096 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 1 1 5 6 6 14 7 7 15 8 8 16 3 3 9 2 2 10 11 11 16 12 12 15 3 3 3 4 4 4 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 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 9 14 14 10 13 13 16 22 22 15 23 23 120.1372 119.7482 120.1144 102.7529 111.585 111.5851 112.3887 112.3884 106.2833 110.1272 130.1098 119.763 108.5494 120.2485 131.2021 110.0866 129.3692 120.5443 108.484 131.0027 120.5133 119.3652 118.4816 122.1532 118.3004 121.816 119.8836 118.9923 120.8751 120.1326 118.7358 121.0837 120.1805 122.7525 121.5734 115.6741 118.9637 117.1756 123.8608 120.4729 119.81 119.7171 120.7414 119.6641 119.5946 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 3 3 9 9 11 11 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 3 14 3 14 2 13 2 13 16 22 16 22 15 23 15 23 2 10 2 10 12 23 12 0.0859 -179.927 179.9493 -0.0636 -0.0008 179.9984 -120.6323 59.3669 120.6305 -59.3704 0.0006 -179.9991 120.078 -59.9218 -120.0768 59.9234 0.0007 -179.9955 -179.9986 0.0053 0.0065 -179.9977 -179.9944 0.0014 -0.0003 179.9986 179.9953 -0.0058 -0.0043 179.9938 -179.9995 -0.0013 -0.0002 -179.9993 179.9995 0.0005 179.9996 -0.0002 -0.0002 180.0 -179.9993 0.0003 -0.0006 179.9991 -0.0247 179.9875 179.9794 -0.0084 179.9948 -0.0033 -0.0034 179.9985 -0.0002 180.0002 179.9997 0.0 0.0002 179.9999 -179.9994 0.0002 0.0234 -179.9785 -179.9887 0.0095 0.0001 -179.9995 -180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.5027999999998 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543404 0.000000 3.010506 3.021717 0.000000 3.368260 5.997842 5.026866 0.000000 2.873747 4.507738 3.680709 1.507805 0.000000 4.208111 3.973665 4.199320 2.415354 1.431329 0.000000 4.822447 6.318271 6.030712 1.511236 2.360616 2.349508 0.000000 5.196907 5.287941 5.639127 2.414145 2.345159 1.466138 1.431531 0.000000 1.890334 4.023755 2.421303 2.607674 1.378632 2.437662 3.719493 3.652882 0.000000 4.722157 2.686946 3.734505 3.728589 2.448357 1.388292 3.714478 2.601862 2.832572 0.000000 5.975661 7.632858 7.402553 2.613677 3.723427 3.663370 1.383356 2.446944 5.058902 4.979684 0.000000 6.574393 5.879148 6.767133 3.727390 3.708397 2.597845 2.447441 1.387045 4.966500 3.296838 2.843094 0.000000 2.843725 2.712279 1.378181 3.881609 2.432834 2.821234 4.733264 4.264968 1.425937 2.466216 6.114935 5.392531 0.000000 4.165824 1.721218 2.453994 4.278980 2.786521 2.397159 4.691299 3.819442 2.436896 1.398259 6.042434 4.671167 1.418366 0.000000 7.209122 8.042985 8.291941 3.853465 4.695287 4.228900 2.397668 2.784577 6.072640 5.359980 1.408182 2.437861 6.943534 6.603694 0.000000 7.459828 7.284297 8.020693 4.278985 4.688993 3.822095 2.783317 2.399922 6.034604 4.679144 2.438824 1.406823 6.642930 6.033042 1.394414 0.000000 3.321134 6.551338 5.317831 1.108607 2.177367 3.181287 2.187024 3.183214 2.976669 4.423280 2.991898 4.427408 4.302892 4.852384 4.289753 4.860261 0.000000 3.321264 6.551344 5.318402 1.108598 2.177380 3.181335 2.187030 3.183252 2.976650 4.423348 2.991885 4.427452 4.302931 4.852412 4.289757 4.860289 1.771737 0.000000 5.813172 2.828798 4.615539 4.578451 3.445645 2.163724 4.256787 2.925879 3.923779 1.091229 5.371259 3.144277 3.450160 2.163989 5.473485 4.544784 5.293036 5.293124 0.000000 6.104286 8.468909 7.917392 2.910370 4.273887 4.506389 2.157991 3.441204 5.508332 5.871300 1.086686 3.929723 6.706718 6.820100 2.169848 3.421039 3.037189 3.037152 6.358726 0.000000 7.104434 5.465556 6.837088 4.572740 4.247578 2.918225 3.440875 2.159301 5.354375 3.142111 3.929714 1.086648 5.501830 4.533996 3.421252 2.170391 5.290913 5.290972 2.637040 5.016314 0.000000 8.127012 9.123738 9.352616 4.759261 5.724766 5.315940 3.382537 3.873256 7.095754 6.443543 2.159590 3.420845 8.012662 7.692420 1.088726 2.154232 5.091663 5.091659 6.519456 2.487584 4.315473 0.000000 8.519922 7.911252 8.922861 5.366775 5.715962 4.737460 3.872138 3.385393 7.038261 5.420273 3.421846 2.158716 7.546695 6.809295 2.153949 1.088882 5.933238 5.933270 5.096679 4.314784 2.489401 2.477464 0.000000 2.531341 4.023099 1.005935 5.183257 4.018222 4.807466 6.367127 6.184769 2.647637 4.559707 7.700812 7.405121 2.097452 3.372761 8.711889 8.584673 5.349374 5.348181 5.508352 8.091461 7.585026 9.741947 9.539613 0.000000 4.003818 2.615230 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1.525346 2.380033 2.354238 0.000000 5.248679 5.420710 5.701426 2.421749 2.356057 1.472223 1.428730 0.000000 1.971082 4.107148 2.469959 2.646137 1.396772 2.445001 3.759999 3.676811 0.000000 4.805222 2.795145 3.755300 3.755838 2.463607 1.411371 3.740572 2.626184 2.834152 0.000000 6.029443 7.787670 7.509293 2.649370 3.765371 3.688071 1.404925 2.460747 5.124101 5.022886 0.000000 6.652961 6.010496 6.837642 3.761770 3.743195 2.625583 2.467361 1.412999 5.009900 3.328981 2.860161 0.000000 2.936312 2.793514 1.382983 3.935319 2.474893 2.868118 4.794501 4.319698 1.430752 2.498946 6.198089 5.462897 0.000000 4.251563 1.833298 2.455913 4.301592 2.795989 2.414745 4.716183 3.841592 2.422323 1.401324 6.086837 4.705638 1.430696 0.000000 7.281459 8.204501 8.401583 3.901315 4.749529 4.270158 2.432713 2.818596 6.145767 5.414990 1.418563 2.461886 7.038154 6.660097 0.000000 7.542749 7.424142 8.109164 4.328061 4.737793 3.858266 2.818492 2.432949 6.095783 4.720487 2.462116 1.414510 6.726352 6.077163 1.417710 0.000000 3.326134 6.680899 5.405821 1.107695 2.186368 3.182968 2.200177 3.189130 3.013429 4.447012 3.028236 4.460013 4.350641 4.871413 4.337169 4.909251 0.000000 3.326080 6.680800 5.405996 1.107694 2.186369 3.182957 2.200173 3.189119 3.013450 4.446965 3.028241 4.460009 4.350674 4.871376 4.337173 4.909251 1.772579 0.000000 5.898792 2.908934 4.620590 4.613799 3.467010 2.194564 4.291966 2.963162 3.927714 1.093809 5.421697 3.184681 3.477184 2.165066 5.536616 4.592245 5.324776 5.324697 0.000000 6.145840 8.630378 8.034107 2.944802 4.317834 4.534272 2.181097 3.460027 5.579181 5.920219 1.096497 3.956631 6.792723 6.869191 2.185476 3.454703 3.074206 3.074218 6.415606 0.000000 7.192174 5.581256 6.892596 4.611306 4.282636 2.949922 3.467179 2.190374 5.391778 3.169889 3.956374 1.096234 5.566239 4.565162 3.453959 2.182121 5.327691 5.327689 2.672327 5.052824 0.000000 8.204178 9.291035 9.472327 4.816853 5.787777 5.364334 3.426784 3.914310 7.179118 6.505075 2.181392 3.449805 8.115481 7.755846 1.095758 2.179622 5.150738 5.150746 6.588496 2.513738 4.352074 0.000000 8.611731 8.050682 9.012382 5.422938 5.771663 4.782782 3.914389 3.428065 7.104487 5.468262 3.450629 2.176339 7.635567 6.860157 2.178465 1.095962 5.989544 5.989548 5.151097 4.353656 2.508026 2.502148 0.000000 2.676576 4.037365 1.017157 5.263589 4.076149 4.852977 6.447231 6.244067 2.687281 4.581215 7.807220 7.477320 2.088011 3.374645 8.822373 8.676344 5.431572 5.431419 5.518883 8.207341 7.644317 9.863756 9.633516 0.000000 4.181434 2.542265 1.017277 5.992320 4.556763 4.825992 6.872566 6.298108 3.382106 4.056002 8.277211 7.313114 2.084142 2.658126 9.070751 8.647194 6.324679 6.324613 4.743197 8.873814 7.223215 10.156977 9.483641 1.762885 0.000000 0.4684638 0.2595508 0.1671911 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= 181 181 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6301 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.02D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1027.89994212635 -1027.96265043733 -0.062708310984 -1028.11585279808 -0.153202360749 -1028.11191101478 0.003941783305 -1028.15292733798 -0.041016323204 -1028.15547093789 -0.002543599911 -1028.15555370427 -0.000082766376 -1028.15558099548 -0.000027291213 -1028.15558155295 -0.000000557470 -1028.15558186399 -0.000000311034 -1028.15558188332 -0.000000019337 -1028.15558188482 -0.000000001493 -1028.15558188496 -0.000000000145 -1028.15558188499 -0.000000000030 -1028.15558188497 0.000000000025 -1028.15558188 15 1.015872196104e+03 -4.535328816372e+03 1.427784177765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.64283468e-01 -2.92907178e-01 -5.92952963e-03 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 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003574434 -0.029013495 0.000001005 0.034838809 0.035882905 0.000000110 0.007061366 0.010288085 -0.000123601 -0.000233169 -0.006363621 0.000003150 -0.009100156 0.001291337 -0.000015265 -0.008110521 -0.013487351 0.000004325 0.010588778 0.004322844 0.000001815 0.010215861 -0.014392681 0.000004644 0.000803082 0.021502601 -0.000008273 0.001008514 0.007959532 -0.000007512 -0.006387767 -0.003451064 -0.000000189 -0.005793037 0.009759734 -0.000001768 0.005563611 -0.008276853 0.000088479 -0.025506305 -0.025905037 -0.000006910 -0.011271026 -0.008596658 -0.000001299 -0.001526200 0.013354529 -0.000001887 0.000077720 -0.000070835 -0.000277507 0.000077910 -0.000072922 0.000274127 0.000719881 0.002287577 -0.000002412 -0.001931309 -0.005964877 0.000000354 0.001258121 0.006189810 -0.000001024 -0.005021853 -0.000252416 -0.000001138 -0.003691152 0.003174940 -0.000000936 -0.001637739 -0.010290697 0.000030847 0.004422145 0.010124612 0.000040863 0.035882905 0.009800028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.16679848009 -1028.16690687211 -0.000108392018 -1028.16688479231 0.000022079794 -1028.16691924698 -0.000034454670 -1028.16692020436 -0.000000957373 -1028.16692030802 -0.000000103668 -1028.16692032825 -0.000000020222 -1028.16692032919 -0.000000000947 -1028.16692032932 -0.000000000128 -1028.16692032937 -0.000000000049 -1028.16692032939 -0.000000000021 -1028.16692033 11 1.015112482399e+03 -4.505511655687e+03 1.413277788634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 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 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 -100.714312 -14.023008 -9.981026 -9.970784 -9.966773 -9.930565 -9.923839 -9.920056 -9.917507 -9.915744 -9.915038 -9.907546 -9.907470 -9.907226 -9.906439 -9.193269 -7.018814 -7.005445 -7.005060 -0.869812 -0.817121 -0.794151 -0.778389 -0.751790 -0.723792 -0.694009 -0.672246 -0.651408 -0.626758 -0.583683 -0.551218 -0.535235 -0.522907 -0.491268 -0.480858 -0.461637 -0.433683 -0.417918 -0.409550 -0.401443 -0.396701 -0.390976 -0.374244 -0.370341 -0.368547 -0.346421 -0.326442 -0.324738 -0.307770 -0.307757 -0.298067 -0.292446 -0.283630 -0.276458 -0.269414 -0.231139 -0.225150 -0.220338 -0.178083 -0.063681 -0.061905 -0.051389 -0.033935 -0.014749 0.000267 0.023054 0.044379 0.046174 0.075252 0.075607 0.092616 0.097626 0.114788 0.126471 0.127141 0.129709 0.146279 0.157826 0.163296 0.174079 0.186193 0.203628 0.212297 0.218411 0.220423 0.223781 0.232280 0.249846 0.259874 0.263975 0.281341 0.283768 0.300912 0.303095 0.312410 0.321134 0.328062 0.328328 0.344689 0.348647 0.355568 0.365115 0.367614 0.369917 0.380086 0.385571 0.389805 0.391557 0.401842 0.408109 0.412070 0.422762 0.427551 0.436543 0.438656 0.446148 0.453904 0.455817 0.466943 0.487277 0.493824 0.515844 0.517395 0.535475 0.545941 0.551842 0.555741 0.567180 0.600165 0.606058 0.613960 0.647249 0.656514 0.669730 0.690762 0.692837 0.707271 0.735291 0.760330 0.769303 0.819792 0.837054 0.860860 0.877693 0.913107 0.934965 0.947435 0.956908 0.972281 0.993449 1.010576 1.024496 1.056426 1.084463 1.098156 1.136601 1.149617 1.158772 1.174358 1.191205 1.220664 1.249217 1.288643 1.367453 1.436047 1.446463 1.474325 5.867499 5.904038 5.918648 8.266598 8.837846 22.252810 22.438797 22.527963 22.562510 22.587248 22.614205 22.643250 22.666072 22.706770 22.723916 22.736552 22.790302 22.823777 31.490948 217.730131 137.016892 22.046327 15.956271 15.955635 15.955474 15.952638 15.953650 15.952258 15.955485 15.952370 15.953122 15.955096 15.954427 15.955987 15.956406 21.398220 20.479553 20.496852 20.497992 1.792343 1.534389 2.337721 1.228599 1.334394 1.731022 1.535606 1.690468 1.764834 1.702516 1.515983 1.526684 1.443812 1.534708 1.387212 1.519334 1.205372 1.522423 1.405430 0.895861 1.324305 1.550219 1.378794 1.478457 1.094403 1.366472 1.582077 0.976741 1.471457 1.537647 1.470729 1.464672 1.175165 2.266729 1.280833 0.875480 1.312829 1.194699 1.302070 1.499099 1.731990 1.473562 1.482080 1.481277 2.420923 1.631480 0.537517 0.242158 0.390330 1.683960 1.282196 1.222367 1.207235 1.154641 1.206381 1.111974 1.865736 1.090934 1.197505 1.635609 1.171024 1.332792 1.418375 1.058152 1.562888 1.662943 1.331889 1.163069 1.355396 1.215288 1.697533 1.550124 1.258786 1.631630 1.180229 1.638157 1.366428 1.531673 1.541737 1.548588 1.401913 2.164238 1.665790 1.606820 1.493662 1.843324 2.013200 1.524585 2.563932 2.046395 1.428771 2.175923 1.934576 1.986589 2.474076 1.407905 2.320665 1.435492 1.371381 2.309509 1.476058 1.950797 1.667525 2.151347 2.333092 1.644191 2.098911 2.542828 1.650484 2.135953 2.862319 2.604569 3.281150 2.961825 2.496280 2.675821 3.146882 2.389928 2.837609 2.265747 2.614436 2.499791 2.581332 2.652957 2.504934 2.930815 2.936983 2.804401 3.007577 2.894362 3.027044 2.889178 2.935940 2.971955 3.092082 2.593130 2.730068 2.869493 3.285212 2.817015 2.989671 2.904067 2.963424 2.924805 2.939687 3.240966 3.156866 3.040110 16.517811 16.578618 16.513754 4.277011 34.197287 57.406407 57.407125 57.412195 57.406245 57.402903 57.407247 57.411103 57.394595 57.388608 57.396833 57.396649 57.382237 57.381021 80.070906 561.955248 1.015112482399D+03 PT857.800S Thu Mar 8 08:10:21 2018 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 Br Cl N C C C C C C C C C C C C C H H H H H H H H H 0.010257 -0.009953 -0.698643 -0.719693 0.431749 0.270575 0.305512 0.163807 -0.753356 -0.467090 -0.440420 -0.395259 0.858659 -0.441870 -0.238834 -0.243462 0.259988 0.259963 0.263158 0.248754 0.243562 0.228537 0.229078 0.319890 0.315089 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-0.00065 0.00007 0.58107 -0.00001 -0.04351 -0.00083 0.17001 0.10733 0.00072 -0.04725 -0.13863 -0.00109 -0.19880 -0.01141 -0.33435 -0.40824 -0.44178 0.42660 -0.21995 -0.00277 0.46906 -0.06288 -0.75340 -1.31483 0.19171 1.67004 -1.42482 -0.32950 0.45736 -0.15003 0.02814 -1.14505 -0.30431 -0.84465 0.83146 0.17977 0.13066 0.45747 -0.00046 0.04607 0.08684 0.24142 -0.07249 -0.13265 0.24442 -0.23187 -0.23347 -0.13780 0.71898 -0.30362 0.26452 0.00014 0.00481 -0.22481 -0.09285 -0.17010 -0.02859 -0.00477 0.00334 0.00397 0.00153 0.01475 -0.02573 0.00066 0.01196 -0.02958 -0.00606 -0.00100 0.01785 -0.01285 -0.03683 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.21381 0.79082 1.32629 0.97724 1.35762 0.50371 0.22237 0.55746 0.02654 0.01081 0.02597 0.74383 1.22402 0.97466 1.01017 1.08604 0.93353 1.79381 1.79090 1.80282 0.22796 0.22830 0.22789 0.80958 0.77150 0.91805 0.79580 0.74233 0.98651 1.15902 0.83138 0.81174 0.75868 0.94603 1.00153 1.21174 0.18474 0.22942 0.54959 1.17421 0.81411 0.72089 0.69632 0.85091 0.91371 0.93695 0.19108 0.14960 0.25443 1.17436 0.81373 0.75305 0.39534 0.90870 0.90866 0.77635 -0.17840 -0.12804 0.18384 1.17430 0.81376 0.74940 0.45700 0.90805 0.90368 0.81246 -0.06469 -0.23356 0.22932 1.17438 0.81377 0.75328 0.42674 0.92096 0.89542 0.76985 -0.09313 -0.15630 0.20994 1.17435 0.81373 0.75395 0.45126 0.90396 0.92584 0.77998 -0.06170 -0.12811 0.22056 1.17439 0.81388 0.72034 0.86232 0.92515 0.73951 0.89255 0.27339 -0.03765 0.30541 1.17432 0.81400 0.74675 0.54176 0.89780 0.95401 0.78138 0.15369 0.18408 0.22781 1.17436 0.81403 0.74876 0.56733 0.91922 0.93700 0.76531 0.05154 0.20118 0.24578 1.17436 0.81405 0.74899 0.54771 0.91560 0.93519 0.76907 0.05272 0.17456 0.24842 1.17435 0.81402 0.76372 0.26928 0.85121 0.91351 0.81508 -0.03453 -0.51209 0.16253 1.17441 0.81393 0.73267 0.72815 0.86300 0.79546 0.89332 0.14022 -0.06238 0.27580 1.17441 0.81417 0.75511 0.52236 0.93474 0.90765 0.75919 0.14522 -0.02683 0.25166 1.17442 0.81414 0.75507 0.52523 0.92092 0.92453 0.75544 0.05194 0.06655 0.24856 0.50405 0.23303 0.50405 0.23303 0.51118 0.22473 0.51610 0.24133 0.51612 0.24643 0.51583 0.25825 0.51590 0.25806 0.48757 0.18743 0.48670 0.19150 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 Br Cl N C C C C C C C C C C C C C H H H H H H H H H -0.012650 -0.067709 -0.683855 -0.702200 0.392407 0.250274 0.285095 0.166176 -0.669315 -0.475597 -0.424513 -0.380669 0.782909 -0.354570 -0.237692 -0.236802 0.262923 0.262919 0.264095 0.242563 0.237452 0.225920 0.226039 0.325001 0.321797 0.00000 9.02630336e-02 -2.75034325e-01 -1.08286412e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2294 -0.6991 -0.0028 0.7358 -91.4819 -103.3853 -114.8708 -2.6108 -0.0113 0.0006 11.7641 -0.1393 -11.6248 -2.6108 -0.0113 0.0006 -95.1312 29.9667 -0.0865 -69.7818 -5.3966 -0.0832 -43.9084 7.9867 -0.0311 0.0098 -4103.5458 -2011.8959 -139.8477 -54.8069 -0.4539 -22.4274 0.1110 -0.3003 0.1279 -1105.5352 -911.3869 -385.5573 0.0573 -0.0921 14.6326 0 -1028.1669203 4.484E-9 3.013E-4 8.7463141,-0.1035484,-8.6427656,-1.9410775,-0.0084382,0.0004424 C01 [X(C13H9Br1Cl1N1)] 0.090263 -0.2750343 -0.0010829 @ -0.000008483 0.000193110 0.000002701 0.000082496 0.000370825 0.000002262 -0.000334956 -0.000357158 -0.000038398 0.000052782 0.000395168 -0.000000056 0.000338043 -0.000208542 0.000000973 0.000034381 0.000122659 -0.000002236 -0.000192702 -0.000209358 0.000000106 -0.000220744 0.000379517 0.000000909 -0.000730451 -0.000816449 -0.000003924 0.000281039 0.000718845 -0.000000983 0.000034701 -0.000215219 0.000000034 0.000135170 -0.000121087 -0.000000412 0.001354033 0.000572107 0.000015693 -0.000822304 -0.000749711 0.000000993 0.000129903 0.000264152 0.000000036 -0.000191861 -0.000198113 0.000000176 -0.000013550 0.000006477 0.000000043 -0.000013500 0.000006023 -0.000000744 -0.000074796 -0.000244550 0.000000215 0.000124786 0.000167212 -0.000000006 0.000020700 -0.000202031 -0.000000163 0.000060622 0.000098532 -0.000000084 -0.000003316 -0.000116034 -0.000000068 0.000066837 0.000332959 0.000013506 -0.000108828 -0.000189335 0.000009425 285.5027999999998 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000261777 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9BrClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.5027999999998 0 1 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31312.inp" -scrdir="/scratch/" chk=000261777-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 000261777 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001330 0.000307 0.002493 0.000908 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.888689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.9544829623 187 427 187 59 59 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 25 25 25 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 0 285.5027999999998 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717390 0.000000 3.170477 3.026160 0.000000 3.388951 6.133264 5.113469 0.000000 2.921693 4.629207 3.747260 1.521041 0.000000 4.266106 4.105448 4.250897 2.419619 1.429787 0.000000 4.862887 6.455776 6.113492 1.525346 2.380033 2.354238 0.000000 5.248679 5.420710 5.701426 2.421749 2.356057 1.472223 1.428729 0.000000 1.971082 4.107148 2.469959 2.646137 1.396773 2.445000 3.759999 3.676812 0.000000 4.805222 2.795145 3.755300 3.755837 2.463607 1.411371 3.740572 2.626184 2.834152 0.000000 6.029443 7.787670 7.509293 2.649370 3.765371 3.688071 1.404925 2.460747 5.124101 5.022886 0.000000 6.652961 6.010496 6.837642 3.761770 3.743195 2.625583 2.467361 1.412999 5.009900 3.328981 2.860162 0.000000 2.936311 2.793514 1.382983 3.935318 2.474893 2.868118 4.794500 4.319697 1.430751 2.498946 6.198088 5.462897 0.000000 4.251563 1.833299 2.455914 4.301592 2.795989 2.414745 4.716182 3.841591 2.422323 1.401324 6.086837 4.705637 1.430696 0.000000 7.281459 8.204501 8.401583 3.901315 4.749529 4.270158 2.432714 2.818597 6.145768 5.414991 1.418563 2.461886 7.038154 6.660097 0.000000 7.542750 7.424143 8.109164 4.328061 4.737793 3.858267 2.818493 2.432950 6.095783 4.720487 2.462116 1.414511 6.726352 6.077163 1.417710 0.000000 3.326135 6.680900 5.405822 1.107696 2.186368 3.182968 2.200177 3.189130 3.013430 4.447012 3.028235 4.460013 4.350642 4.871413 4.337169 4.909251 0.000000 3.326080 6.680800 5.405996 1.107693 2.186368 3.182956 2.200173 3.189118 3.013449 4.446964 3.028240 4.460009 4.350673 4.871375 4.337173 4.909251 1.772579 0.000000 5.898792 2.908933 4.620589 4.613799 3.467010 2.194564 4.291966 2.963162 3.927713 1.093808 5.421697 3.184681 3.477184 2.165065 5.536616 4.592246 5.324776 5.324697 0.000000 6.145840 8.630378 8.034106 2.944802 4.317834 4.534272 2.181097 3.460027 5.579181 5.920219 1.096496 3.956630 6.792723 6.869190 2.185476 3.454703 3.074206 3.074218 6.415605 0.000000 7.192173 5.581255 6.892595 4.611306 4.282636 2.949922 3.467179 2.190373 5.391778 3.169889 3.956374 1.096234 5.566238 4.565161 3.453959 2.182122 5.327691 5.327688 2.672327 5.052824 0.000000 8.204179 9.291035 9.472328 4.816854 5.787777 5.364334 3.426785 3.914311 7.179118 6.505076 2.181393 3.449806 8.115481 7.755846 1.095759 2.179622 5.150738 5.150746 6.588497 2.513738 4.352075 0.000000 8.611731 8.050682 9.012382 5.422938 5.771663 4.782782 3.914389 3.428065 7.104487 5.468262 3.450629 2.176339 7.635567 6.860157 2.178465 1.095962 5.989544 5.989548 5.151097 4.353656 2.508026 2.502149 0.000000 2.676576 4.037364 1.017157 5.263589 4.076149 4.852976 6.447231 6.244067 2.687281 4.581215 7.807220 7.477320 2.088011 3.374645 8.822373 8.676344 5.431572 5.431419 5.518882 8.207341 7.644317 9.863756 9.633516 0.000000 4.181433 2.542265 1.017276 5.992319 4.556763 4.825992 6.872565 6.298108 3.382106 4.056001 8.277210 7.313114 2.084142 2.658126 9.070751 8.647194 6.324679 6.324612 4.743197 8.873813 7.223215 10.156977 9.483641 1.762885 0.000000 C13H9BrClN 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 0 285.5027999999998 AuxInfo=1/0/N:15,16,11,12,4,10,7,8,6,5,14,9,13,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25BrClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s2s10s13;s11;s12s15;s4;s4;s10;s11;s12;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4684638 0.2595508 0.1671911 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= 6903 NPrTT= 34538 LenC2= 6301 LenP2D= 21215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.02D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1027.93605463120 -1027.98456824138 -0.048513610177 -1028.12516567887 -0.140597437491 -1028.11745401065 0.007711668216 -1028.16369595673 -0.046241946078 -1028.16681302668 -0.003117069951 -1028.16689545318 -0.000082426498 -1028.16692866060 -0.000033207422 -1028.16692953262 -0.000000872011 -1028.16692974567 -0.000000213058 -1028.16692976350 -0.000000017831 -1028.16692976722 -0.000000003716 -1028.16692976737 -0.000000000148 -1028.16692976744 -0.000000000070 -1028.16692976743 0.000000000007 -1028.16692977 15 1.015112419583e+03 -4.505511305527e+03 1.413277473214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 939524096 MDV= 784896211 LenX= 784896211 LenY= 784860801 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831789. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 9.68D-15 1.28D-09 XBig12= 8.05D+02 2.23D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.68D-15 1.28D-09 XBig12= 1.13D+02 2.51D+00. 75 vectors produced by pass 2 Test12= 9.68D-15 1.28D-09 XBig12= 6.83D-01 8.53D-02. 75 vectors produced by pass 3 Test12= 9.68D-15 1.28D-09 XBig12= 6.49D-04 3.18D-03. 65 vectors produced by pass 4 Test12= 9.68D-15 1.28D-09 XBig12= 2.53D-07 5.14D-05. 14 vectors produced by pass 5 Test12= 9.68D-15 1.28D-09 XBig12= 1.94D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 9.68D-15 1.28D-09 XBig12= 3.06D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.965 7.264 203.322 0.021 -0.003 66.401 544.643 13.604 417.986 0.069 -0.027 100.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1449.400S Thu Mar 8 08:16:30 2018 -100.71432 -14.02300 -9.98102 -9.97078 -9.96678 -9.93057 -9.92384 -9.92007 -9.91751 -9.91575 -9.91504 -9.90755 -9.90747 -9.90723 -9.90644 -9.19328 -7.01883 -7.00545 -7.00507 -0.86981 -0.81713 -0.79415 -0.77839 -0.75179 -0.72379 -0.69401 -0.67225 -0.65141 -0.62676 -0.58369 -0.55122 -0.53524 -0.52291 -0.49127 -0.48086 -0.46164 -0.43368 -0.41792 -0.40955 -0.40144 -0.39670 -0.39098 -0.37425 -0.37034 -0.36855 -0.34642 -0.32644 -0.32474 -0.30777 -0.30776 -0.29807 -0.29244 -0.28364 -0.27646 -0.26943 -0.23114 -0.22515 -0.22034 -0.17809 -0.06368 -0.06191 -0.05139 -0.03394 -0.01475 0.00027 0.02307 0.04436 0.04621 0.07525 0.07561 0.09262 0.09763 0.11478 0.12648 0.12714 0.12971 0.14627 0.15782 0.16330 0.17408 0.18620 0.20364 0.21231 0.21840 0.22042 0.22378 0.23231 0.24986 0.25987 0.26398 0.28136 0.28385 0.30091 0.30309 0.31241 0.32113 0.32804 0.32833 0.34474 0.34864 0.35558 0.36514 0.36763 0.36993 0.38010 0.38557 0.38978 0.39154 0.40189 0.40810 0.41208 0.42276 0.42758 0.43653 0.43869 0.44615 0.45392 0.45583 0.46695 0.48728 0.49384 0.51583 0.51741 0.53547 0.54592 0.55185 0.55575 0.56718 0.60013 0.60604 0.61395 0.64724 0.65650 0.66969 0.69076 0.69283 0.70724 0.73529 0.76032 0.76929 0.81975 0.83705 0.86087 0.87768 0.91312 0.93497 0.94744 0.95691 0.97229 0.99346 1.01063 1.02449 1.05643 1.08447 1.09815 1.13661 1.14965 1.15878 1.17433 1.19124 1.22063 1.24925 1.28864 1.36747 1.43606 1.44648 1.47433 5.86743 5.90404 5.91856 8.26650 8.83782 22.25281 22.43880 22.52796 22.56251 22.58725 22.61421 22.64325 22.66608 22.70677 22.72392 22.73655 22.79030 22.82377 31.49095 217.73012 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 Br Cl N C C C C C C C C C C C C C H H H H H H H H H -0.012680 -0.067710 -0.683927 -0.702242 0.392544 0.250188 0.285297 0.165980 -0.669534 -0.475509 -0.424530 -0.380639 0.782979 -0.354431 -0.237648 -0.236783 0.262912 0.262908 0.264074 0.242566 0.237451 0.225897 0.226037 0.325009 0.321790 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 Br Cl N C C C C C C C C C C C C C -0.012680 -0.067710 -0.037128 -0.176422 0.392544 0.250188 0.285297 0.165980 -0.669534 -0.211434 -0.181964 -0.143188 0.782979 -0.354431 -0.011751 -0.010746 0.00000 1.29387751e-01 -2.58654669e-01 -1.08194025e-03 2.84964550e+02 7.26369418e+00 2.03321548e+02 2.12131563e-02 -3.22473167e-03 6.64008224e+01 -3.7811 -0.6033 -0.0010 0.0013 0.0015 4.9955 73.5178 82.1763 91.9125 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 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 73.5145 82.1723 91.9122 113.6111 156.3706 188.4805 231.6273 242.0295 279.8923 282.3863 322.4386 346.3918 363.0915 429.1109 448.2776 467.8521 468.6485 494.7617 509.0471 570.7754 594.9899 603.1444 634.8945 696.9213 719.8453 733.2545 743.9220 769.3431 784.5502 829.5479 868.4042 877.8847 927.0060 961.0121 974.0345 984.8266 1013.8190 1029.6428 1066.5068 1101.0451 1130.8257 1163.7948 1170.2760 1190.9157 1208.0289 1242.3262 1290.3746 1335.0233 1366.3973 1387.2228 1425.1182 1441.1044 1458.5570 1463.6813 1481.5650 1560.1971 1590.8367 1604.4455 1620.3340 1635.1166 2984.5558 3027.7375 3120.0596 3126.2608 3140.7281 3160.3147 3161.0265 3537.7874 3682.9544 5.5097 4.5554 7.2807 9.4133 15.2883 3.5303 4.4502 11.0357 2.7074 5.3908 11.0369 5.1459 5.4712 2.7306 1.1549 1.1184 4.4223 4.6963 3.4023 5.6784 4.2440 7.9527 4.4638 7.2371 2.7210 5.7526 3.0789 1.7632 6.2474 4.9023 1.3327 1.5005 1.7429 1.7377 3.1202 1.3261 3.9251 2.9997 1.7632 1.9755 1.1406 2.3235 1.3089 1.8661 1.5181 1.9693 1.5819 4.0781 4.9748 4.6142 1.1582 3.3409 4.1639 3.4205 4.6466 6.6790 6.5856 1.8943 6.8042 2.6309 1.0610 1.0990 1.0857 1.0896 1.0944 1.0988 1.0941 1.0446 1.1045 0.0175 0.0181 0.0362 0.0716 0.2203 0.0739 0.1407 0.3809 0.1250 0.2533 0.6761 0.3638 0.4250 0.2962 0.1367 0.1442 0.5723 0.6773 0.5194 1.0900 0.8852 1.7045 1.0601 2.0710 0.8307 1.8223 1.0039 0.6149 2.2656 1.9876 0.5922 0.6813 0.8825 0.9455 1.7441 0.7578 2.3770 1.8737 1.1816 1.4111 0.8594 1.8542 1.0562 1.5593 1.3053 1.7907 1.5519 4.2824 5.4724 5.2317 1.3859 4.0879 5.2192 4.3175 6.0094 9.5790 9.8197 2.8731 10.5253 4.1443 5.5684 5.9359 6.2268 6.2743 6.3602 6.4661 6.4411 7.7033 8.8267 0.8268 0.3199 0.6121 0.3262 0.4848 3.0453 0.0078 0.5902 9.9236 3.8281 2.9837 8.8790 1.5499 25.7201 121.2075 137.4870 1.2162 0.1094 2.0724 3.3493 9.7161 24.1526 3.3778 35.0567 27.6869 14.8526 1.7338 73.2017 14.3755 3.7532 1.6521 14.3595 1.2075 8.3215 23.0373 0.0884 6.3102 40.1645 47.3246 11.8825 0.0578 20.1013 5.0012 0.1023 3.7494 15.3914 0.6953 16.8988 68.5675 4.8667 6.8011 19.9599 18.5592 132.0712 54.9496 29.1616 0.6249 38.0239 36.2501 265.3968 8.6032 4.9455 5.7708 2.6809 28.7586 29.4773 10.8224 128.3647 49.2118 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 0.00 0.23 0.04 -0.08 -0.32 -0.04 0.08 -0.32 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.40 0.00 0.00 0.38 0.00 0.00 0.18 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.01 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