Gaussian 09 GINC-KIMIK2034 CBGUSER 000224418 EM64L-G09RevD.01 2-Dec-2017 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 353.9751999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23927.inp" -scrdir="/scratch/" chk=000224418.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 000224418 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 9 5 6 5 8 10 11 7 9 12 13 9 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 27 1.9047 1.89 1.3918 1.3277 1.4279 1.4321 1.4281 1.4317 1.4866 1.4475 1.4019 1.4019 1.3729 1.3738 1.0919 1.3718 1.0924 1.3976 1.089 1.3976 1.089 1.4251 1.0903 1.0907 1.3988 1.0889 1.3988 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 8 3 3 4 3 3 7 6 6 12 1 1 4 2 2 6 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 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 6 8 10 10 4 11 11 7 9 9 12 13 13 4 9 9 6 8 8 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 119.2565 117.0398 118.4259 124.5343 122.2033 117.6955 120.1011 117.9968 121.9865 120.0167 119.6982 119.7002 120.6014 119.6313 120.0945 120.2742 118.4325 122.3278 119.2397 120.4258 119.4905 120.0837 119.6984 118.139 122.1626 119.4669 120.1676 120.3656 119.4669 120.168 120.3651 120.8518 120.5493 118.5989 120.497 120.7372 118.7658 120.1801 119.8007 120.0191 120.1801 119.8003 120.0196 120.1034 119.9481 119.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 8 10 10 5 5 10 10 5 5 8 8 3 3 4 4 3 3 9 9 3 3 7 7 6 6 13 13 6 6 12 12 1 1 4 4 4 4 19 19 5 5 20 20 7 7 21 21 7 7 22 22 10 10 23 23 12 12 25 25 13 13 26 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 6 6 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 11 7 9 3 11 3 11 1 9 1 9 14 19 14 19 15 20 15 20 12 13 12 13 2 8 2 8 16 21 16 21 17 22 17 22 2 6 2 6 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 27 -0.0062 179.996 179.9961 -0.0051 0.0144 -179.9878 -179.9859 0.0119 179.9853 -0.0116 -0.0144 179.9887 -0.0074 179.991 179.9923 -0.0093 179.9901 -0.0097 -0.0078 179.9924 -89.9242 89.9239 90.077 -90.075 -179.9899 0.0076 0.0089 -179.9936 -179.7602 0.2557 0.3932 -179.5909 179.7601 -0.2553 -0.3933 179.5913 0.0018 -179.9956 179.9987 0.0013 -0.0013 179.9975 -179.9997 -0.0009 -0.001 179.9984 179.9988 -0.0018 -0.1452 179.9241 179.8389 -0.0917 0.1453 -179.9241 -179.8393 0.0913 0.0057 -179.9938 -179.9931 0.0074 -0.0993 179.9842 179.8312 -0.0853 0.0992 -179.9843 -179.8311 0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7078 LenP2D= 23741. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00943 0.01508 0.01661 0.01692 0.01725 0.01726 0.01861 0.01928 0.01948 0.01963 0.02073 0.02083 0.02089 0.02095 0.02100 0.02105 0.02105 0.02110 0.02112 0.02113 0.02114 0.02168 0.02238 0.02278 0.13787 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16098 0.18128 0.18804 0.20621 0.22000 0.22007 0.22061 0.22985 0.23570 0.24717 0.24991 0.25000 0.25000 0.25004 0.25684 0.31116 0.33084 0.34123 0.34541 0.34653 0.34743 0.34785 0.34925 0.34941 0.34941 0.34954 0.35030 0.38750 0.39191 0.40473 0.40955 0.41663 0.41690 0.42633 0.44729 0.45435 0.45737 0.45860 0.47270 0.48445 0.49485 0.54298 0.56765 RFO step: Lambda=-2.88319156D-06. 1 2 3 0.00177970 0.00000195 0.00000000 0.00000070 0.00000004 0.00000004 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 A46 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 3.69304 3.67993 2.61941 2.54035 2.74286 2.71990 2.70539 2.70259 2.83968 2.74202 2.67641 2.67641 2.64559 2.64021 2.06732 2.63825 2.06724 2.66944 2.07096 2.66944 2.07096 2.70269 2.06968 2.06933 2.67231 2.07058 2.67231 2.07058 2.07077 2.08758 2.02960 2.07279 2.18079 2.14551 2.05262 2.08505 2.04403 2.11918 2.11998 2.09821 2.09822 2.08644 2.07574 2.11124 2.09621 2.06698 2.12791 2.08829 2.10172 2.08147 2.09999 2.10393 2.04486 2.13440 2.09786 2.08915 2.09616 2.09786 2.08915 2.09616 2.10833 2.08785 2.08700 2.09455 2.09910 2.08954 2.09724 2.08955 2.09639 2.09724 2.08955 2.09639 2.08971 2.09674 2.09674 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -1.55760 1.55731 1.58399 -1.58429 -3.14156 0.00002 0.00004 -3.14157 3.11881 -0.01901 0.00373 -3.13410 -3.11881 0.01901 -0.00373 3.13409 -0.00003 3.14158 3.14157 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00042 -3.14007 3.13740 -0.00226 0.00042 3.14007 -3.13739 0.00226 0.00000 -3.14159 -3.14159 0.00001 -0.00291 3.14077 3.13673 -0.00277 0.00291 -3.14077 -3.13673 0.00277 0.00008 0.00021 -0.00035 0.00052 0.00035 0.00034 0.00020 0.00024 -0.00004 -0.00002 0.00003 0.00003 0.00036 -0.00002 -0.00007 -0.00012 -0.00001 0.00012 -0.00007 0.00012 -0.00007 -0.00010 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00008 0.00001 -0.00023 0.00022 0.00001 0.00005 -0.00006 -0.00042 -0.00001 0.00043 0.00002 0.00002 -0.00003 0.00010 -0.00002 -0.00008 0.00003 -0.00002 -0.00001 0.00019 0.00000 -0.00019 0.00007 0.00007 -0.00014 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00006 -0.00008 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00001 0.00000 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00015 0.00016 0.00021 -0.00020 -0.00018 -0.00005 -0.00012 -0.00035 -0.00004 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00015 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00012 0.00008 0.00004 0.00006 0.00009 -0.00015 -0.00004 -0.00005 0.00010 0.00001 0.00001 -0.00002 -0.00021 0.00018 0.00003 -0.00017 0.00005 0.00012 -0.00002 0.00001 0.00001 0.00007 0.00000 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00017 0.00015 0.00000 -0.00014 0.00014 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00002 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 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00016 -0.00003 -0.00010 0.00009 0.00016 0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00006 0.00003 -0.00007 -0.00004 -0.00006 -0.00003 0.00036 0.00120 -0.00100 0.00114 0.00127 0.00069 0.00031 0.00054 -0.00023 -0.00050 0.00005 0.00005 0.00066 0.00006 -0.00019 -0.00017 0.00000 0.00020 -0.00019 0.00020 -0.00019 -0.00048 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 0.00025 -0.00025 -0.00077 0.00102 0.00007 0.00025 -0.00032 -0.00181 -0.00017 0.00198 0.00008 0.00007 -0.00017 0.00044 -0.00026 -0.00018 0.00010 -0.00037 0.00028 0.00084 0.00021 -0.00105 0.00041 0.00052 -0.00092 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00028 -0.00021 0.00049 0.00012 -0.00057 0.00045 0.00009 0.00002 -0.00011 0.00009 0.00002 -0.00011 -0.00012 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00033 0.00016 -0.00032 0.00000 0.00000 0.00000 -0.00001 0.00029 -0.00011 0.00077 0.00037 -0.00029 0.00011 -0.00077 -0.00037 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00027 -0.00029 0.00013 0.00011 0.00027 0.00029 -0.00013 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00023 0.00045 -0.00022 0.00047 0.00023 -0.00046 0.00022 -0.00047 0.00030 0.00127 -0.00115 0.00129 0.00147 0.00049 0.00014 0.00048 -0.00035 -0.00085 0.00001 0.00002 0.00068 0.00010 -0.00018 -0.00014 0.00001 0.00014 -0.00019 0.00014 -0.00019 -0.00063 -0.00001 -0.00003 -0.00013 -0.00010 -0.00013 -0.00010 -0.00013 0.00021 -0.00036 -0.00069 0.00105 0.00013 0.00034 -0.00047 -0.00185 -0.00022 0.00207 0.00009 0.00008 -0.00019 0.00023 -0.00008 -0.00016 -0.00007 -0.00032 0.00039 0.00082 0.00022 -0.00104 0.00048 0.00051 -0.00099 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00026 -0.00038 0.00064 0.00012 -0.00070 0.00058 0.00010 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 -0.00013 0.00007 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00037 0.00019 -0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00020 -0.00027 0.00073 0.00027 -0.00020 0.00026 -0.00074 -0.00028 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00029 -0.00029 0.00018 0.00017 0.00029 0.00030 -0.00017 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00017 0.00049 -0.00016 0.00050 0.00016 -0.00050 0.00016 -0.00050 3.69334 3.68120 2.61827 2.54164 2.74433 2.72039 2.70552 2.70308 2.83934 2.74117 2.67642 2.67642 2.64627 2.64031 2.06713 2.63811 2.06725 2.66958 2.07077 2.66958 2.07077 2.70206 2.06967 2.06930 2.67218 2.07048 2.67218 2.07048 2.07064 2.08779 2.02924 2.07210 2.18185 2.14564 2.05296 2.08458 2.04217 2.11896 2.12206 2.09831 2.09831 2.08625 2.07597 2.11116 2.09606 2.06691 2.12759 2.08868 2.10254 2.08169 2.09895 2.10441 2.04537 2.13340 2.09792 2.08912 2.09614 2.09792 2.08912 2.09614 2.10807 2.08747 2.08765 2.09467 2.09840 2.09012 2.09734 2.08953 2.09631 2.09734 2.08953 2.09631 2.08957 2.09680 2.09680 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 0.00000 -3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 3.14159 -1.55741 1.55694 1.58418 -1.58465 -3.14156 0.00002 0.00003 -3.14158 3.11901 -0.01928 0.00447 -3.13382 -3.11901 0.01927 -0.00447 3.13381 -0.00004 3.14157 3.14156 -0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00070 -3.14036 3.13757 -0.00209 0.00071 3.14037 -3.13756 0.00210 0.00000 3.14159 3.14159 0.00000 -0.00308 3.14127 3.13657 -0.00227 0.00307 -3.14127 -3.13658 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000106 0.007461 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.782522e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 9 5 6 5 8 10 11 7 9 12 13 9 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 27 1.9543 1.9473 1.3861 1.3443 1.4515 1.4393 1.4316 1.4302 1.5027 1.451 1.4163 1.4163 1.4 1.3971 1.094 1.3961 1.0939 1.4126 1.0959 1.4126 1.0959 1.4302 1.0952 1.095 1.4141 1.0957 1.4141 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 8 3 3 4 3 3 7 6 6 12 1 1 4 2 2 6 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 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 6 8 10 10 4 11 11 7 9 9 12 13 13 4 9 9 6 8 8 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 119.6094 116.2876 118.7622 124.9502 122.9289 117.6063 119.4648 117.1142 121.4199 121.466 120.2188 120.2194 119.5443 118.9311 120.9649 120.104 118.4294 121.9204 119.6502 120.4195 119.2597 120.3208 120.5463 117.1618 122.2919 120.1987 119.6995 120.1014 120.1987 119.6996 120.1013 120.7986 119.6249 119.5766 120.0086 120.2696 119.7218 120.1631 119.7224 120.1144 120.1631 119.7223 120.1144 119.7315 120.1342 120.1342 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 5 5 8 8 10 10 5 5 10 10 5 5 8 8 3 3 4 4 3 3 9 9 3 3 7 7 6 6 13 13 6 6 12 12 1 1 4 4 4 4 19 19 5 5 20 20 7 7 21 21 7 7 22 22 10 10 23 23 12 12 25 25 13 13 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 6 6 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 11 7 9 3 11 3 11 1 9 1 9 14 19 14 19 15 20 15 20 12 13 12 13 2 8 2 8 16 21 16 21 17 22 17 22 2 6 2 6 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 -0.0003 179.9999 179.9991 -0.0006 0.0007 -179.9995 -179.9995 0.0003 -179.9999 -0.0001 0.0003 -179.9999 -0.0003 -180.0001 179.9995 -0.0003 179.9997 -0.0001 -0.0001 180.0 -89.2436 89.2271 90.7561 -90.7732 -179.9981 0.0012 0.0021 -179.9986 178.6948 -1.0894 0.2138 -179.5705 -178.6949 1.0892 -0.2139 179.5702 -0.0017 179.999 179.9985 -0.0008 0.0001 -180.0001 -180.0001 -0.0002 -0.0001 179.9998 -180.0003 -0.0004 -0.0238 -179.9127 179.7596 -0.1293 0.024 179.9128 -179.7592 0.1297 0.0001 180.0002 180.0003 0.0004 -0.1669 179.953 179.7216 -0.1586 0.1667 -179.9531 -179.7216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.9751999999998 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339092 0.000000 4.727025 4.132871 0.000000 2.894194 4.204261 2.468646 0.000000 4.208106 4.662229 1.391842 1.427855 0.000000 4.205453 2.876232 1.327688 2.802094 2.346534 0.000000 5.388514 3.113723 2.413652 4.288672 3.702212 1.486587 0.000000 1.904727 2.869197 2.822361 1.432133 2.439061 2.433453 3.790267 0.000000 2.852255 1.890019 2.427793 2.432768 2.774724 1.447526 2.541305 1.372912 0.000000 3.219313 5.400209 3.747229 1.428095 2.453477 4.226874 5.712882 2.531667 3.766584 0.000000 5.371189 6.092637 2.416506 2.477751 1.431749 3.634408 4.827442 3.760925 4.206236 2.825773 0.000000 6.111139 3.656176 3.273819 5.129759 4.531130 2.498032 1.401875 4.616581 3.390932 6.521769 5.568703 0.000000 6.111150 3.655981 3.273837 5.129931 4.531200 2.498050 1.401867 4.616667 3.390938 6.522054 5.568723 2.435435 0.000000 4.590178 6.617220 4.195471 2.431825 2.804394 5.007077 6.449233 3.769401 4.863085 1.373770 2.428362 7.232097 7.232357 0.000000 5.514648 6.915718 3.672010 2.827822 2.424416 4.768989 6.075398 4.257700 5.043709 2.434366 1.371779 6.820424 6.820549 1.425107 0.000000 7.344773 4.542486 4.528566 6.494821 5.849009 3.778383 2.417864 5.932737 4.641732 7.898057 6.817986 1.397583 2.803042 8.591164 8.113048 0.000000 7.344788 4.542334 4.528586 6.494962 5.849069 3.778400 2.417864 5.932810 4.641742 7.898299 6.818009 2.803043 1.397591 8.591388 8.113159 2.424124 0.000000 7.888949 4.925420 5.040200 7.079118 6.407068 4.277029 2.790446 6.491093 5.154104 8.502896 7.363681 2.423972 2.423972 9.195630 8.687606 1.398845 1.398837 0.000000 2.751466 5.523782 4.642678 2.183367 3.444546 4.903209 6.375904 2.786959 4.148582 1.091936 3.917648 7.170107 7.170479 2.140895 3.425536 8.542660 8.542978 9.151814 0.000000 6.333274 6.643972 2.607746 3.453332 2.172198 3.932884 4.866238 4.610529 4.806196 3.917849 1.092387 5.523118 5.523003 3.434802 2.161129 6.649703 6.649614 7.146939 5.009775 0.000000 5.925438 3.844986 3.334450 4.934044 4.405656 2.708336 2.164636 4.486442 3.437334 6.245499 5.401701 1.089029 3.421249 6.936747 6.571697 2.162873 3.892062 3.412794 6.871367 5.418113 0.000000 5.925465 3.844659 3.334496 4.934373 4.405797 2.708376 2.164633 4.486609 3.437352 6.246040 5.401750 3.421253 1.089030 6.937240 6.571940 3.892062 2.162875 3.412790 6.872068 5.417918 4.319135 0.000000 5.183532 7.539047 5.285008 3.426224 3.894360 6.081412 7.532182 4.670063 5.851120 2.144410 3.400389 8.303708 8.304037 1.090263 2.169580 9.669152 9.669440 10.284071 2.475285 4.320193 7.973570 7.974189 0.000000 6.562681 7.989632 4.559068 3.918087 3.423390 5.739410 6.971667 5.348361 6.110120 3.406844 2.144960 7.675152 7.675236 2.171774 1.090708 8.923436 8.923514 9.486316 4.304989 2.510777 7.417303 7.417470 2.471871 0.000000 8.041635 5.264740 5.344045 7.253120 6.616518 4.652710 3.405484 6.697323 5.450362 8.622887 7.533083 2.156748 3.891930 9.296506 8.807732 1.088891 3.410642 2.160213 9.253423 7.334263 2.489273 4.980949 10.358201 9.588065 0.000000 8.041651 5.264502 5.344067 7.253337 6.616605 4.652729 3.405479 6.697430 5.450370 8.623271 7.533110 3.891931 2.156750 9.296866 8.807905 3.410647 1.088892 2.160211 9.253936 7.334112 4.980950 2.489265 10.358669 9.588186 4.309521 0.000000 8.910891 5.844438 6.104852 8.167867 7.479731 5.365777 3.879195 7.562303 6.215268 9.591563 8.397526 3.409520 3.409525 10.273827 9.734063 2.159338 2.159336 1.088750 10.236924 8.124170 4.311243 4.311243 11.363065 10.505788 2.487125 2.487133 0.000000 0.3905733 0.2120264 0.1444643 -9.94613 -9.92306 -9.92256 -9.92150 -9.91846 -9.91767 -9.90656 -9.90654 -9.90552 -9.90537 -9.90496 -0.89583 -0.81895 -0.80399 -0.78420 -0.76969 -0.72338 -0.71442 -0.68568 -0.68208 -0.67630 -0.60349 -0.58525 -0.55685 -0.55215 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-4795.4251 -2234.2573 -366.1479 -83.8453 -0.1895 -153.4595 0.3043 -0.1753 0.4603 -1269.4558 -974.9802 -485.0328 0.1134 -0.0039 -9.1925 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 0 353.9751999999998 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435195 0.000000 4.799504 4.202054 0.000000 2.934661 4.281449 2.493079 0.000000 4.270416 4.730763 1.386134 1.451458 0.000000 4.287157 2.930524 1.344294 2.839770 2.360047 0.000000 5.504500 3.191692 2.430344 4.342131 3.719031 1.502696 0.000000 1.954274 2.938541 2.845231 1.439311 2.455356 2.464811 3.849041 0.000000 2.931641 1.947335 2.438500 2.460269 2.785781 1.451015 2.576796 1.399986 0.000000 3.249505 5.483867 3.771352 1.431629 2.481131 4.267532 5.768465 2.545981 3.802305 0.000000 5.422688 6.159572 2.409137 2.488813 1.430150 3.646249 4.835342 3.771838 4.215680 2.843815 0.000000 6.254788 3.757256 3.299938 5.200669 4.559220 2.531068 1.416295 4.698564 3.450780 6.594682 5.582047 0.000000 6.254986 3.757502 3.299817 5.200694 4.559141 2.531075 1.416294 4.698682 3.450918 6.594707 5.581900 2.447442 0.000000 4.642954 6.719840 4.223270 2.455007 2.838250 5.057136 6.506121 3.803785 4.912529 1.397139 2.447817 7.301054 7.301014 0.000000 5.575222 7.013292 3.694298 2.854313 2.454374 4.812331 6.117263 4.290791 5.085011 2.458396 1.396102 6.868530 6.868414 1.430203 0.000000 7.524198 4.681100 4.561407 6.581357 5.883165 3.828715 2.452351 6.040495 4.729578 7.985266 6.828376 1.412607 2.825233 8.665958 8.158592 0.000000 7.524362 4.681295 4.561320 6.581377 5.883104 3.828719 2.452350 6.040586 4.729678 7.985286 6.828257 2.825232 1.412608 8.665924 8.158495 2.446015 0.000000 8.087486 5.082626 5.079990 7.176512 6.447947 4.338053 2.835551 6.613516 5.256847 8.600419 7.377040 2.450031 2.450031 9.277339 8.736503 1.414125 1.414124 0.000000 2.765412 5.605071 4.668740 2.185712 3.472664 4.944917 6.437738 2.799943 4.187211 1.093977 3.937781 7.252770 7.252844 2.166108 3.451499 8.645200 8.645262 9.266895 0.000000 6.383063 6.695488 2.584476 3.462992 2.161115 3.926966 4.847134 4.615727 4.801415 3.937216 1.093935 5.503746 5.503531 3.456433 2.185773 6.619653 6.619475 7.116323 5.031183 0.000000 6.053785 3.926057 3.364315 5.001839 4.437926 2.737679 2.178278 4.558834 3.485794 6.316749 5.423636 1.095903 3.439933 7.008064 6.626330 2.179285 3.921125 3.443246 6.949771 5.412271 0.000000 6.054152 3.926478 3.364104 5.001888 4.437782 2.737691 2.178278 4.559052 3.486039 6.316796 5.423367 3.439934 1.095903 7.007990 6.626118 3.921125 2.179285 3.443245 6.949911 5.411882 4.344184 0.000000 5.218947 7.637983 5.318206 3.446014 3.933440 6.133913 7.593038 4.699662 5.899994 2.159705 3.434481 8.377324 8.377293 1.095229 2.188907 9.749063 9.749036 10.371037 2.490829 4.360689 8.049331 8.049274 0.000000 6.631095 8.087289 4.573187 3.949245 3.449117 5.776376 7.000793 5.385796 6.150489 3.443121 2.165514 7.706522 7.706372 2.190328 1.095042 8.945403 8.945275 9.508546 4.346802 2.532582 7.458419 7.458143 2.513703 0.000000 8.225514 5.406251 5.376987 7.339670 6.649882 4.704422 3.442813 6.807169 5.540667 8.709888 7.540563 2.175045 3.920927 9.368730 8.848908 1.095705 3.440524 2.180628 9.357313 7.300796 2.505489 5.016813 10.435505 9.603820 0.000000 8.225779 5.406551 5.376855 7.339702 6.649787 4.704428 3.442812 6.807312 5.540818 8.709921 7.540371 3.920926 2.175045 9.368675 8.848750 3.440524 1.095705 2.180628 9.357414 7.300511 5.016812 2.505487 10.435461 9.603608 4.348558 0.000000 9.125656 6.015143 6.148739 8.272098 7.523872 5.433842 3.931355 7.695580 6.328784 9.695432 8.410076 3.443139 3.443140 10.357769 9.781363 2.180922 2.180922 1.095805 10.361116 8.089993 4.348796 4.348796 11.452312 10.522712 2.513996 2.513996 0.000000 0.3762740 0.2056908 0.1396713 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7059 LenP2D= 23603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -657.406249056569 -657.468490650530 -0.062241593961 -657.589406363613 -0.120915713083 -657.191359412400 0.398046951213 -657.583204087215 -0.391844674816 -657.632665242501 -0.049461155285 -657.632709469683 -0.000044227183 -657.632753492335 -0.000044022652 -657.632757507270 -0.000004014935 -657.632758485865 -0.000000978595 -657.632758647417 -0.000000161552 -657.632758649447 -0.000000002030 -657.632758650070 -0.000000000624 -657.632758650093 -0.000000000023 -657.632758650103 -0.000000000010 -657.632758650 15 6.372824531952e+02 -3.702936828060e+03 1.315159271233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 939524096 MDV= 737368043 LenX= 737368043 LenY= 737327602 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.54204810e-01 -2.19659464e-01 2.28836587e-05 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 35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010442036 0.016417239 -0.000007784 -0.014703362 0.016797353 -0.000007271 0.010211794 -0.012160666 0.000012306 0.007856449 0.005632947 -0.000003141 -0.011828914 -0.012178919 0.000003015 -0.002031131 0.007951831 -0.000001863 0.008521230 -0.000498329 -0.000004091 0.012989337 -0.004196416 -0.000000844 -0.009682192 -0.014601649 0.000006583 -0.004949908 0.015920482 -0.000007890 -0.018651608 0.000236783 -0.000000349 0.002245973 0.000147667 -0.004587835 0.002237984 0.000150544 0.004593434 0.010807568 -0.012556535 0.000004557 0.018800697 -0.003254638 0.000004236 -0.004874998 -0.001012616 -0.009254582 -0.004870475 -0.001003635 0.009258055 -0.010574978 -0.001196900 -0.000005242 0.000018980 0.001570783 0.000001430 -0.001809339 0.000136325 -0.000002278 0.002511424 0.000361223 -0.003505412 0.002510550 0.000363922 0.003505550 0.003288530 0.001476805 0.000000197 0.001144125 -0.003090511 0.000000226 -0.002402085 -0.000423623 -0.004001855 -0.002403707 -0.000419881 0.004001107 -0.004803981 -0.000569586 -0.000000256 0.018800697 0.006965066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.639207753110 -657.639230170899 -0.000022417790 -657.639215135776 0.000015035123 -657.639235390114 -0.000020254338 -657.639235895627 -0.000000505513 -657.639235926323 -0.000000030696 -657.639235935909 -0.000000009586 -657.639235936465 -0.000000000556 -657.639235936513 -0.000000000048 -657.639235936497 0.000000000016 -657.639235936 10 6.365794486182e+02 -3.678289193665e+03 1.303243080552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 939524096 MDV= 737368043 LenX= 737368043 LenY= 737327602 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016066 -9.992892 -9.985362 -9.973553 -9.962319 -9.951603 -9.928593 -9.927876 -9.927479 -9.923546 -9.922761 -9.910893 -9.910874 -9.910076 -9.909815 -9.909640 -0.892854 -0.808238 -0.797269 -0.777997 -0.761536 -0.722006 -0.712635 -0.683501 -0.678066 -0.674662 -0.602977 -0.585657 -0.555102 -0.549704 -0.538945 -0.498455 -0.487274 -0.468140 -0.448457 -0.427155 -0.414405 -0.411932 -0.402329 -0.396529 -0.388714 -0.380373 -0.376617 -0.375962 -0.338904 -0.333790 -0.330174 -0.326011 -0.320474 -0.310430 -0.303424 -0.283204 -0.282127 -0.259545 -0.254542 -0.238805 -0.229129 -0.228519 -0.221737 -0.218090 -0.104080 -0.082072 -0.070162 -0.045371 -0.041847 -0.034172 -0.030259 0.016533 0.032579 0.040911 0.041575 0.060101 0.067268 0.072133 0.092057 0.103143 0.104935 0.108062 0.126243 0.129308 0.133575 0.139901 0.140368 0.163921 0.164283 0.170298 0.185156 0.191398 0.201052 0.210042 0.212635 0.216568 0.227127 0.236845 0.256590 0.257862 0.268633 0.276205 0.289655 0.292169 0.298538 0.310841 0.314379 0.323760 0.326479 0.331363 0.338658 0.339599 0.350019 0.356382 0.357557 0.361940 0.363189 0.363967 0.367122 0.373915 0.377768 0.387228 0.390826 0.393529 0.406741 0.409892 0.416327 0.417233 0.422078 0.426506 0.431336 0.447969 0.453410 0.461121 0.462585 0.474322 0.475231 0.482111 0.491182 0.512163 0.516307 0.529733 0.555051 0.562374 0.585265 0.591978 0.605613 0.608670 0.616789 0.624650 0.628940 0.652533 0.662980 0.676024 0.701637 0.728538 0.734535 0.749097 0.790218 0.810591 0.840475 0.874833 0.908440 0.917212 0.919457 0.929310 0.953266 0.957092 0.989286 1.032645 1.041110 1.060445 1.085139 1.110294 1.124238 1.137829 1.152331 1.157688 1.204364 1.222777 1.246490 1.298383 1.311796 1.448991 1.484316 1.497832 7.514455 9.029802 22.247424 22.394852 22.459700 22.535805 22.549514 22.558253 22.574673 22.611437 22.645185 22.664410 22.667192 22.669469 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0.00419 0.02144 0.03805 -0.06535 -0.04291 0.00001 -0.03548 -0.00208 0.01923 0.00000 0.08501 0.00000 -0.07337 -0.06986 0.00000 -0.02988 0.00686 -0.00001 0.16977 0.00000 0.00000 0.01079 0.00000 0.00726 0.00000 0.00762 -0.00001 0.00000 0.01590 0.00000 0.00711 0.00000 0.01488 0.00000 0.00000 -0.00331 0.00000 -0.04995 -0.07574 0.00003 0.00853 -0.00007 -0.21086 -0.11620 -0.71819 0.05987 0.00001 0.22941 -0.61127 -0.06055 0.19441 0.00000 0.10907 -0.00073 -0.20768 0.17271 0.51458 0.78041 -0.00001 -0.00243 0.37508 0.06970 0.56935 -0.00014 0.17610 0.00005 1.02291 0.15419 0.00025 -0.22260 0.06650 -0.00006 -0.12683 -0.00015 -0.26402 0.10732 0.00030 -0.07320 -0.00018 -0.00050 0.64377 2.26148 0.00122 0.41744 1.38409 0.35468 -0.00053 -0.25027 -0.17778 0.32615 -0.00008 -0.62749 -0.00110 -0.34161 0.43633 -0.26957 -0.26531 0.00013 0.00007 -0.21691 0.01198 -0.00001 0.45911 0.00022 0.00034 0.24336 -0.31088 -0.25296 0.00026 -0.17157 -0.11178 3.24413 1.39063 1.71347 -0.00114 -0.89006 0.18122 0.00016 -0.25360 -0.00044 0.40209 -0.00029 -0.35531 0.17190 -0.04975 -0.66693 -0.24632 -0.57917 0.00034 -0.53679 0.70856 0.10679 0.29612 -0.20221 0.00023 0.61406 -0.29141 0.26932 -2.15389 -0.10535 -1.08151 0.53609 0.00019 0.87281 0.51459 3.25255 1.01636 0.00013 0.84337 -0.68030 -2.01901 0.07317 0.14573 -0.05983 -0.08748 0.03267 0.07701 0.00000 0.02338 0.05614 -0.05887 -0.00291 0.03802 0.00003 0.07354 -0.00565 0.01659 -0.03359 -0.00393 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21602 0.79213 1.30590 0.99561 1.35144 0.46838 0.22790 0.54100 0.01243 0.00499 0.01773 1.21593 0.79231 1.20025 1.09917 1.35238 0.37495 0.29643 0.53501 0.00883 0.01789 0.02040 1.15978 0.83021 0.88984 0.76677 0.96297 1.12217 0.83478 -0.07195 0.20436 0.27766 1.17434 0.81381 0.75507 0.41692 0.92848 0.89079 0.79372 -0.12152 -0.29360 0.20154 1.17437 0.81380 0.76563 0.39519 0.86847 0.92718 0.78775 0.10047 0.04511 0.21440 1.17441 0.81379 0.76722 0.42871 0.92786 0.86499 0.76771 -0.01487 0.07228 0.23499 1.17434 0.81384 0.75313 0.43991 0.88465 0.79129 0.92514 -0.13365 0.22111 -0.18939 1.17451 0.81380 0.74009 0.72404 0.91162 0.80053 0.81385 -0.00385 -0.04631 0.26333 1.17450 0.81380 0.73630 0.75502 0.87381 0.82777 0.83154 -0.06130 0.04430 0.27508 1.17437 0.81399 0.75403 0.54786 0.90308 0.95396 0.75888 0.03912 0.15119 0.23934 1.17440 0.81399 0.75686 0.54972 0.93005 0.93406 0.74449 0.00228 0.18130 0.22584 1.17440 0.81401 0.75424 0.54794 0.91659 0.76245 0.92792 0.06202 0.22449 0.16135 1.17440 0.81401 0.75424 0.54794 0.91658 0.76246 0.92792 0.06200 0.22451 0.16137 1.17442 0.81411 0.75641 0.54208 0.94649 0.91173 0.74380 0.15774 -0.03639 0.24022 1.17442 0.81413 0.75650 0.54524 0.92737 0.93057 0.74464 0.02203 0.06744 0.24226 1.17442 0.81415 0.75568 0.52170 0.91271 0.75763 0.93310 0.02536 0.23637 0.09293 1.17442 0.81415 0.75568 0.52170 0.91272 0.75762 0.93310 0.02539 0.23634 0.09292 1.17443 0.81417 0.75597 0.53359 0.93435 0.75638 0.90975 0.14531 0.24281 -0.03131 0.51108 0.24281 0.51106 0.21708 0.51493 0.24772 0.51493 0.24772 0.51496 0.24867 0.51466 0.24708 0.51584 0.25574 0.51584 0.25574 0.51577 0.25449 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 Br Br N C C C C C C C C C C C C C C C H H H H H H H H H 0.066472 0.086441 0.023410 0.440453 -0.092367 -0.037090 0.319617 -0.191606 -0.270842 -0.335821 -0.312990 -0.345422 -0.345433 -0.250599 -0.224587 -0.224045 -0.224045 -0.235438 0.246114 0.271861 0.237344 0.237344 0.236374 0.238260 0.228423 0.228423 0.229747 0.00000 4.93102166e-01 -3.56774834e-01 2.12804729e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2533 -0.9068 0.0005 1.5470 -98.8008 -123.3167 -119.3316 -2.5616 0.0029 0.0006 15.0156 -9.5003 -5.5153 -2.5616 0.0029 0.0006 -13.7276 -167.1949 0.1737 20.3628 -80.9729 0.0712 -40.0942 -57.7690 0.0628 -0.0280 -4888.5354 -2344.5687 -370.5288 -96.0965 -0.1061 -185.7450 0.4647 -0.1664 0.6342 -1302.5779 -997.5981 -506.5421 0.1581 -0.0048 -17.3167 0 -657.6392359 8.092E-9 1.754E-4 11.1637178,-7.0632551,-4.1004627,-1.904483,0.0021331,0.0004502 C01 [X(C15H9Br2N1)] 0.4931022 -0.3567748 0.0002128 @ 0.000003058 0.000086058 -0.000000107 -0.000120990 0.000174012 0.000000068 0.000541541 -0.000416061 0.000000625 0.000112206 0.000301540 -0.000000202 -0.000616092 -0.000238619 0.000000230 -0.000402627 0.000870590 0.000000354 0.000137653 -0.000240589 -0.000001040 0.000135644 0.000246484 -0.000000018 -0.000104889 -0.000311571 -0.000000642 0.000031498 -0.000231412 0.000000414 0.000188442 -0.000105532 -0.000000190 0.000121749 -0.000014290 -0.000087389 0.000122734 -0.000015328 0.000087993 0.000122892 -0.000026568 -0.000000136 -0.000072667 0.000100639 0.000000075 -0.000109286 -0.000017541 0.000011132 -0.000109397 -0.000017497 -0.000011216 -0.000063223 0.000030692 0.000000007 0.000052047 -0.000100818 -0.000000057 0.000094258 -0.000042860 0.000000225 -0.000031521 -0.000010208 0.000066227 -0.000031362 -0.000010425 -0.000066334 -0.000006541 0.000016708 0.000000141 -0.000037867 -0.000024789 -0.000000178 -0.000000138 0.000004995 0.000035691 -0.000000205 0.000004997 -0.000035708 0.000043081 -0.000012608 0.000000035 353.9751999999998 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224418 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H9Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.9751999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-753.inp" -scrdir="/scratch/" chk=000224418-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224418 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000978 0.000180 0.017728 0.004947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.161350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.8273671105 200 458 200 60 60 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 27 27 27 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 0 353.9751999999998 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435195 0.000000 4.799504 4.202054 0.000000 2.934661 4.281450 2.493079 0.000000 4.270416 4.730763 1.386134 1.451458 0.000000 4.287157 2.930524 1.344294 2.839770 2.360047 0.000000 5.504499 3.191692 2.430344 4.342131 3.719031 1.502696 0.000000 1.954273 2.938540 2.845231 1.439312 2.455357 2.464810 3.849041 0.000000 2.931641 1.947335 2.438500 2.460270 2.785782 1.451015 2.576795 1.399987 0.000000 3.249505 5.483867 3.771352 1.431629 2.481131 4.267532 5.768465 2.545982 3.802306 0.000000 5.422688 6.159572 2.409137 2.488813 1.430150 3.646249 4.835342 3.771839 4.215681 2.843815 0.000000 6.254788 3.757257 3.299938 5.200669 4.559221 2.531069 1.416295 4.698564 3.450780 6.594682 5.582047 0.000000 6.254985 3.757502 3.299817 5.200695 4.559142 2.531075 1.416294 4.698681 3.450917 6.594707 5.581900 2.447442 0.000000 4.642954 6.719840 4.223270 2.455007 2.838250 5.057136 6.506121 3.803786 4.912529 1.397139 2.447818 7.301055 7.301014 0.000000 5.575222 7.013292 3.694298 2.854313 2.454374 4.812331 6.117263 4.290792 5.085011 2.458396 1.396102 6.868530 6.868414 1.430203 0.000000 7.524198 4.681100 4.561407 6.581357 5.883165 3.828715 2.452351 6.040495 4.729577 7.985266 6.828377 1.412607 2.825233 8.665958 8.158592 0.000000 7.524362 4.681296 4.561320 6.581378 5.883105 3.828720 2.452351 6.040586 4.729678 7.985287 6.828258 2.825233 1.412608 8.665925 8.158496 2.446015 0.000000 8.087486 5.082627 5.079990 7.176513 6.447948 4.338054 2.835551 6.613517 5.256847 8.600420 7.377040 2.450031 2.450032 9.277339 8.736503 1.414125 1.414125 0.000000 2.765412 5.605070 4.668741 2.185712 3.472664 4.944917 6.437738 2.799943 4.187212 1.093978 3.937782 7.252771 7.252844 2.166108 3.451500 8.645200 8.645263 9.266895 0.000000 6.383063 6.695488 2.584476 3.462992 2.161115 3.926966 4.847135 4.615728 4.801415 3.937216 1.093935 5.503746 5.503531 3.456433 2.185773 6.619653 6.619476 7.116324 5.031184 0.000000 6.053785 3.926058 3.364315 5.001840 4.437926 2.737680 2.178278 4.558835 3.485794 6.316749 5.423636 1.095903 3.439934 7.008064 6.626330 2.179285 3.921126 3.443246 6.949772 5.412272 0.000000 6.054151 3.926478 3.364103 5.001888 4.437782 2.737691 2.178278 4.559052 3.486038 6.316795 5.423367 3.439933 1.095902 7.007990 6.626117 3.921125 2.179285 3.443246 6.949910 5.411882 4.344184 0.000000 5.218947 7.637983 5.318206 3.446013 3.933440 6.133913 7.593038 4.699662 5.899994 2.159705 3.434482 8.377325 8.377293 1.095229 2.188907 9.749063 9.749037 10.371038 2.490829 4.360689 8.049332 8.049274 0.000000 6.631095 8.087289 4.573187 3.949244 3.449117 5.776375 7.000793 5.385797 6.150489 3.443120 2.165514 7.706522 7.706373 2.190328 1.095041 8.945404 8.945276 9.508546 4.346802 2.532582 7.458419 7.458143 2.513703 0.000000 8.225514 5.406252 5.376987 7.339670 6.649883 4.704423 3.442813 6.807169 5.540667 8.709889 7.540563 2.175046 3.920927 9.368731 8.848908 1.095705 3.440524 2.180627 9.357313 7.300797 2.505489 5.016813 10.435506 9.603820 0.000000 8.225778 5.406551 5.376855 7.339702 6.649787 4.704428 3.442812 6.807312 5.540817 8.709921 7.540371 3.920927 2.175045 9.368675 8.848750 3.440525 1.095704 2.180628 9.357414 7.300511 5.016813 2.505487 10.435461 9.603608 4.348558 0.000000 9.125656 6.015144 6.148739 8.272098 7.523873 5.433843 3.931356 7.695580 6.328784 9.695433 8.410077 3.443139 3.443141 10.357770 9.781363 2.180922 2.180923 1.095805 10.361116 8.089994 4.348796 4.348797 11.452312 10.522712 2.513995 2.513997 0.000000 C15H9Br2N 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 0 353.9751999999998 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,7,4,5,8,9,6,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:27BrBrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s1s4;s2s6s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3762739 0.2056908 0.1396713 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= 7750 NPrTT= 39156 LenC2= 7059 LenP2D= 23603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -657.428810518832 -657.472322098454 -0.043511579622 -657.577104541035 -0.104782442580 -657.052540493259 0.524564047775 -657.576342164350 -0.523801671090 -657.638905953171 -0.062563788821 -657.639166486016 -0.000260532845 -657.639265026832 -0.000098540815 -657.639277035445 -0.000012008614 -657.639279077883 -0.000002042438 -657.639279346857 -0.000000268973 -657.639279355348 -0.000000008492 -657.639279357797 -0.000000002449 -657.639279357940 -0.000000000143 -657.639279357956 -0.000000000016 -657.639279357980 -0.000000000024 -657.639279358 16 6.365795192418e+02 -3.678289155715e+03 1.303242990005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216578. IVT= 141328 IEndB= 141328 NGot= 402653184 MDV= 200496807 LenX= 200496807 LenY= 200456366 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652710 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083576. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 6.87D+02 1.15D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.44D+02 2.50D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 8.67D-01 1.49D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 1.59D-03 4.75D-03. 73 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 4.04D-07 8.14D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 4.25D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 5.04D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.041 26.979 216.233 -0.003 0.001 114.784 544.649 50.446 437.794 0.003 -0.014 218.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.200S Sat Dec 2 11:48:48 2017 -14.01607 -9.99289 -9.98535 -9.97355 -9.96232 -9.95160 -9.92859 -9.92787 -9.92748 -9.92356 -9.92276 -9.91090 -9.91088 -9.91008 -9.90982 -9.90964 -0.89285 -0.80824 -0.79727 -0.77800 -0.76153 -0.72200 -0.71264 -0.68350 -0.67807 -0.67466 -0.60298 -0.58566 -0.55510 -0.54971 -0.53895 -0.49846 -0.48728 -0.46814 -0.44846 -0.42715 -0.41441 -0.41193 -0.40233 -0.39653 -0.38871 -0.38037 -0.37662 -0.37596 -0.33890 -0.33378 -0.33017 -0.32601 -0.32047 -0.31043 -0.30343 -0.28320 -0.28213 -0.25954 -0.25455 -0.23880 -0.22914 -0.22852 -0.22174 -0.21809 -0.10408 -0.08207 -0.07016 -0.04538 -0.04185 -0.03417 -0.03026 0.01653 0.03251 0.04093 0.04153 0.05996 0.06722 0.07213 0.09205 0.10313 0.10494 0.10806 0.12625 0.12930 0.13357 0.13990 0.14036 0.16391 0.16427 0.17030 0.18514 0.19140 0.20106 0.21006 0.21263 0.21656 0.22712 0.23684 0.25660 0.25785 0.26863 0.27622 0.28966 0.29218 0.29859 0.31085 0.31436 0.32376 0.32647 0.33138 0.33871 0.33962 0.35004 0.35637 0.35755 0.36195 0.36323 0.36398 0.36716 0.37394 0.37783 0.38720 0.39087 0.39356 0.40673 0.40989 0.41634 0.41722 0.42211 0.42653 0.43133 0.44795 0.45339 0.46112 0.46258 0.47445 0.47524 0.48214 0.49117 0.51216 0.51633 0.52974 0.55509 0.56237 0.58529 0.59198 0.60559 0.60865 0.61678 0.62462 0.62890 0.65253 0.66302 0.67603 0.70167 0.72847 0.73455 0.74911 0.79017 0.81062 0.84046 0.87483 0.90844 0.91719 0.91946 0.92932 0.95326 0.95711 0.98930 1.03260 1.04114 1.06050 1.08514 1.11029 1.12422 1.13784 1.15229 1.15768 1.20437 1.22285 1.24654 1.29840 1.31179 1.44899 1.48429 1.49783 7.51442 9.02970 22.24742 22.39485 22.45971 22.53581 22.54951 22.55825 22.57468 22.61144 22.64519 22.66441 22.66719 22.66946 22.73315 22.76525 22.77693 31.54585 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 Br Br N C C C C C C C C C C C C C C C H H H H H H H H H 0.066466 0.086344 0.023522 0.440668 -0.092340 -0.037379 0.319528 -0.191560 -0.270813 -0.335839 -0.313093 -0.345341 -0.345351 -0.250638 -0.224567 -0.224051 -0.224051 -0.235447 0.246113 0.271875 0.237349 0.237349 0.236384 0.238252 0.228430 0.228430 0.229761 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 Br N C C C C C C C C C C C C C C C 0.066466 0.086344 0.023522 0.440668 -0.092340 -0.037379 0.319528 -0.191560 -0.270813 -0.089726 -0.041218 -0.107992 -0.108002 -0.014254 0.013685 0.004379 0.004379 -0.005686 0.00000 4.38911062e-01 4.21716682e-01 1.41372985e-05 2.94041266e+02 2.69786173e+01 2.16232677e+02 -3.31830214e-03 1.18021161e-03 1.14784363e+02 -40.7793 -7.4191 -2.4585 -0.0007 0.0001 0.0006 5.1801 31.9938 55.9434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.7749 31.9496 55.9396 65.1298 102.0630 136.6591 168.2479 186.1524 209.3763 227.0374 268.2120 284.2007 329.7572 352.6488 395.0879 451.4350 453.9754 540.2499 548.8867 580.7947 581.0485 586.7117 613.5472 639.5281 701.5731 717.3506 720.3855 766.0800 776.5431 791.4021 806.6508 849.3493 866.6114 884.9826 922.6164 942.4850 973.2874 973.6764 988.4936 996.0185 999.9878 1022.6277 1026.2324 1079.2842 1092.4760 1124.2012 1171.2999 1172.9210 1188.1630 1228.1136 1260.9108 1279.4290 1312.2723 1329.2257 1345.5810 1372.0492 1384.4954 1428.8721 1440.2231 1462.6395 1486.1726 1532.2097 1552.2832 1587.0866 1612.2363 1617.5212 3124.2026 3130.3101 3138.3097 3141.2557 3151.1752 3152.6129 3165.4536 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