Gaussian 09 GINC-KIMIK2070 CBGUSER 000035102 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.02309999999989 0 1 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27678.inp" -scrdir="/scratch/" chk=000035102.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 19 11 12 25 10 12 10 14 12 14 8 15 16 9 17 18 20 21 22 13 23 24 26 27 28 1.9043 1.4431 1.3861 1.0137 1.4294 1.4118 1.0136 1.3544 1.3427 1.3545 1.3427 1.3429 1.3428 1.5252 1.0966 1.0968 1.5223 1.0971 1.0969 1.0946 1.0945 1.0943 1.5166 1.0961 1.0962 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 11 11 12 10 10 12 2 2 2 8 8 15 7 7 7 9 9 17 8 8 8 20 20 21 2 2 4 3 3 3 13 13 23 3 3 4 11 11 11 26 26 27 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 19 19 12 25 25 12 14 14 8 15 16 15 16 16 9 17 18 17 18 18 20 21 22 21 22 22 4 5 5 13 23 24 23 24 24 4 6 6 26 27 28 27 28 28 5 6 6 123.7301 119.5125 116.7564 122.8406 120.6804 116.4789 114.3442 114.3342 113.3653 110.7363 109.867 109.7868 109.4534 109.1585 107.7827 112.8209 109.6727 109.6467 108.8973 109.0938 106.5085 110.9066 110.881 110.3002 108.3269 108.1607 108.1684 117.672 117.6331 124.6949 110.1395 110.4074 110.453 108.9922 108.8724 107.9222 116.7013 116.6737 126.6249 111.0805 111.0733 110.4401 107.7737 108.1816 108.1733 116.6847 116.6789 126.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 19 19 19 7 7 19 19 12 12 12 25 25 25 11 11 25 25 12 12 10 10 14 14 10 10 14 14 12 12 2 2 2 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 12 12 10 10 14 14 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 15 16 8 15 16 4 5 4 5 13 23 24 13 23 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 -177.4965 61.4763 -56.8901 2.865 -118.1623 123.4714 0.0004 179.9845 179.6481 -0.3678 179.0976 -60.4856 58.8009 -1.0132 119.4035 -121.31 0.0026 -179.9808 -179.8909 0.1257 179.9593 -0.0235 -179.9694 0.0121 -179.9553 0.0276 179.9885 -0.0211 179.9754 -0.0061 -179.9985 0.011 178.1444 56.5706 -60.0487 -60.5839 177.8423 61.223 57.1652 -64.4086 178.9721 -60.2801 60.1166 179.9148 61.7315 -177.8718 -58.0736 177.6015 -62.0018 57.7964 -59.9403 60.0027 -179.9763 178.7943 -61.2627 58.7583 61.305 -178.752 -58.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5698 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.90D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00469 0.00547 0.01121 0.01296 0.01392 0.01408 0.01536 0.01871 0.02104 0.02132 0.02316 0.02422 0.02448 0.02497 0.03709 0.04439 0.04566 0.04922 0.05524 0.05554 0.05566 0.05580 0.05585 0.05755 0.08189 0.09021 0.09311 0.12084 0.12720 0.12726 0.14191 0.15929 0.16000 0.16000 0.16000 0.16020 0.16045 0.16082 0.16625 0.21717 0.21877 0.21911 0.22000 0.22173 0.22777 0.24818 0.25000 0.25037 0.25374 0.26432 0.29984 0.30312 0.31528 0.33985 0.34009 0.34047 0.34082 0.34105 0.34113 0.34201 0.34234 0.34289 0.34307 0.34320 0.35687 0.37790 0.39635 0.43539 0.45013 0.45370 0.46099 0.47674 0.50505 0.53862 0.55428 0.56686 0.58908 RFO step: Lambda=-6.38373289D-07. 1 2 3 0.00173465 0.00000247 0.00000000 0.00000189 0.00000021 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.72505 2.78155 2.57588 1.93081 2.78292 2.57687 1.93072 2.59124 2.59116 2.63260 2.53955 2.63291 2.53983 2.91176 2.09361 2.09226 2.91636 2.09430 2.09479 2.08951 2.08958 2.08668 2.90446 2.09164 2.09119 2.08909 2.08930 2.08512 2.16299 2.09844 2.02173 2.16247 2.09845 2.02226 1.99814 1.97921 1.97831 1.93048 1.91187 1.90797 1.92645 1.92788 1.85775 1.94777 1.90935 1.91035 1.91378 1.91266 1.86821 1.93822 1.93839 1.93889 1.88214 1.88194 1.88180 2.07479 2.02500 2.18340 1.92557 1.90748 1.90591 1.93275 1.93317 1.85756 2.07488 2.02414 2.18417 1.94304 1.94347 1.91992 1.89331 1.88121 1.88068 2.01976 2.02028 2.24314 -3.10313 1.05275 -0.97662 0.04665 -2.08065 2.17316 0.00316 -3.13900 3.13689 -0.00526 3.12628 -1.02782 0.99770 -0.01841 2.11067 -2.14699 -0.00140 3.14101 -3.14002 0.00239 3.13880 -0.00217 -3.13871 0.00199 -3.13989 0.00110 -3.14023 0.00037 3.13996 -0.00076 3.14007 -0.00053 3.14157 1.02056 -1.02134 -1.02290 3.13927 1.09737 1.02682 -1.09419 -3.13609 -1.04971 1.04466 3.13904 1.06873 -3.12009 -1.02571 3.11454 -1.07428 1.02010 -1.05860 1.05668 3.14044 3.11049 -1.05742 1.02634 1.05380 -3.11410 -1.03035 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 0.00007 -0.00003 -0.00025 -0.00041 0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00019 -0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00058 -0.00002 0.00007 -0.00003 0.00015 0.00001 -0.00005 -0.00034 -0.00040 0.00021 -0.00004 0.00017 -0.00010 -0.00012 -0.00008 -0.00007 -0.00006 -0.00010 -0.00008 -0.00007 -0.00008 -0.00009 -0.00021 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00003 -0.00011 0.00013 -0.00015 -0.00012 0.00027 0.00026 -0.00022 -0.00032 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00013 0.00004 0.00008 0.00006 -0.00003 -0.00008 -0.00006 0.00003 -0.00003 -0.00004 0.00004 -0.00001 0.00002 0.00018 -0.00006 -0.00011 -0.00015 -0.00004 -0.00004 0.00006 0.00004 0.00015 0.00002 -0.00006 0.00004 0.00008 0.00009 0.00011 -0.00008 -0.00011 -0.00011 -0.00020 -0.00014 0.00035 0.00002 0.00008 -0.00006 0.00007 0.00013 -0.00001 0.00015 0.00004 0.00010 -0.00001 -0.00017 -0.00022 -0.00009 -0.00012 -0.00016 -0.00004 -0.00008 0.00022 -0.00013 0.00017 0.00000 0.00012 0.00019 -0.00014 0.00010 -0.00002 0.00015 -0.00009 -0.00027 0.00005 -0.00016 0.00007 0.00096 0.00093 0.00092 0.00090 0.00086 0.00086 0.00102 0.00099 0.00099 0.00015 0.00020 0.00018 0.00025 0.00030 0.00028 0.00010 0.00015 0.00013 -0.00004 -0.00003 -0.00004 0.00007 0.00009 0.00008 -0.00018 -0.00016 -0.00017 -0.00011 -0.00010 -0.00011 -0.00003 -0.00009 0.00024 -0.00006 -0.00048 -0.00073 0.00006 -0.00001 -0.00003 0.00012 0.00008 0.00002 0.00000 0.00005 0.00008 0.00012 0.00005 0.00002 0.00006 0.00011 -0.00001 -0.00002 0.00011 0.00011 0.00009 -0.00008 0.00009 -0.00002 -0.00015 0.00008 0.00007 0.00061 -0.00012 0.00008 0.00000 0.00018 0.00006 -0.00016 -0.00018 0.00010 0.00017 0.00007 0.00007 -0.00001 -0.00017 -0.00015 0.00012 0.00001 -0.00016 0.00000 -0.00003 0.00006 0.00024 -0.00004 -0.00020 0.00004 0.00008 -0.00008 -0.00012 -0.00009 0.00018 0.00040 -0.00006 -0.00033 0.00004 0.00008 0.00023 -0.00020 -0.00007 -0.00009 -0.00003 0.00007 -0.00005 0.00028 0.00035 0.00009 0.00064 0.00071 0.00045 0.00003 0.00106 -0.00032 0.00072 -0.00063 -0.00070 -0.00049 -0.00068 -0.00076 -0.00054 0.00116 -0.00145 0.00122 -0.00139 0.00007 -0.00106 -0.00126 0.00161 -0.00139 -0.00029 -0.00153 0.00138 0.00206 -0.00073 0.00199 -0.00091 0.00169 0.00154 0.00163 0.00181 0.00166 0.00176 0.00173 0.00158 0.00167 0.00090 0.00098 0.00096 0.00109 0.00117 0.00115 0.00081 0.00089 0.00087 0.00010 -0.00006 0.00002 0.00005 -0.00011 -0.00003 -0.00003 -0.00020 -0.00012 0.00047 -0.00012 -0.00004 -0.00007 0.00006 0.00025 -0.00011 -0.00082 -0.00113 0.00027 -0.00005 0.00014 0.00002 -0.00005 -0.00006 -0.00007 -0.00001 -0.00002 0.00004 -0.00003 -0.00006 -0.00003 -0.00010 -0.00010 -0.00010 0.00004 0.00005 0.00001 -0.00010 -0.00001 0.00011 -0.00030 -0.00003 0.00034 0.00087 -0.00034 -0.00023 -0.00002 0.00016 0.00005 -0.00018 -0.00023 0.00024 0.00020 0.00014 0.00014 -0.00004 -0.00025 -0.00021 0.00015 -0.00002 -0.00020 0.00004 -0.00005 0.00009 0.00042 -0.00010 -0.00031 -0.00011 0.00004 -0.00013 -0.00006 -0.00005 0.00032 0.00042 -0.00012 -0.00029 0.00012 0.00017 0.00034 -0.00027 -0.00018 -0.00021 -0.00023 -0.00007 0.00030 0.00029 0.00043 0.00003 0.00071 0.00084 0.00044 0.00018 0.00110 -0.00021 0.00070 -0.00079 -0.00091 -0.00058 -0.00080 -0.00092 -0.00058 0.00108 -0.00123 0.00109 -0.00122 0.00007 -0.00093 -0.00107 0.00147 -0.00129 -0.00031 -0.00137 0.00130 0.00179 -0.00068 0.00183 -0.00084 0.00264 0.00246 0.00255 0.00271 0.00253 0.00262 0.00275 0.00257 0.00266 0.00105 0.00118 0.00114 0.00134 0.00147 0.00143 0.00091 0.00105 0.00101 0.00006 -0.00009 -0.00002 0.00012 -0.00002 0.00005 -0.00021 -0.00035 -0.00028 3.72552 2.78143 2.57584 1.93075 2.78299 2.57712 1.93060 2.59043 2.59003 2.63287 2.53950 2.63305 2.53984 2.91171 2.09354 2.09219 2.91635 2.09429 2.09483 2.08948 2.08951 2.08665 2.90436 2.09154 2.09109 2.08913 2.08935 2.08513 2.16289 2.09843 2.02184 2.16217 2.09842 2.02260 1.99901 1.97888 1.97808 1.93046 1.91203 1.90801 1.92627 1.92765 1.85798 1.94797 1.90949 1.91049 1.91374 1.91241 1.86800 1.93837 1.93837 1.93869 1.88218 1.88189 1.88189 2.07521 2.02490 2.18308 1.92546 1.90751 1.90578 1.93269 1.93312 1.85788 2.07530 2.02401 2.18387 1.94316 1.94364 1.92026 1.89304 1.88103 1.88047 2.01953 2.02021 2.24345 -3.10283 1.05319 -0.97659 0.04736 -2.07981 2.17360 0.00334 -3.13790 3.13668 -0.00456 3.12548 -1.02873 0.99712 -0.01921 2.10975 -2.14758 -0.00032 3.13978 -3.13893 0.00117 3.13887 -0.00311 -3.13978 0.00346 -3.14118 0.00079 3.14159 0.00167 -3.14143 -0.00144 -3.14129 -0.00137 -3.13897 1.02303 -1.01878 -1.02020 -3.14139 1.09999 1.02957 -1.09162 -3.13343 -1.04866 1.04584 3.14018 1.07006 -3.11862 -1.02428 3.11545 -1.07323 1.02111 -1.05854 1.05659 3.14042 3.11061 -1.05744 1.02639 1.05359 -3.11446 -1.03063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000050 0.007896 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.105421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 19 11 12 25 10 12 10 14 12 14 8 15 16 9 17 18 20 21 22 13 23 24 26 27 28 1.9712 1.4719 1.3631 1.0217 1.4727 1.3636 1.0217 1.3712 1.3712 1.3931 1.3439 1.3933 1.344 1.5408 1.1079 1.1072 1.5433 1.1083 1.1085 1.1057 1.1058 1.1042 1.537 1.1068 1.1066 1.1055 1.1056 1.1034 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 11 11 12 10 10 12 2 2 2 8 8 15 7 7 7 9 9 17 8 8 8 20 20 21 2 2 4 3 3 3 13 13 23 3 3 4 11 11 11 26 26 27 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 19 19 12 25 25 12 14 14 8 15 16 15 16 16 9 17 18 17 18 18 20 21 22 21 22 22 4 5 5 13 23 24 23 24 24 4 6 6 26 27 28 27 28 28 5 6 6 123.9301 120.2318 115.8365 123.9004 120.2324 115.867 114.4848 113.4006 113.3488 110.6086 109.5419 109.3184 110.3775 110.4594 106.441 111.5989 109.3977 109.4551 109.6517 109.5873 107.0404 111.052 111.0617 111.09 107.8389 107.827 107.8194 118.8767 116.0239 125.0994 110.327 109.2904 109.2003 110.7382 110.7624 106.4304 118.8819 115.9745 125.1436 111.3277 111.3528 110.0035 108.4789 107.7854 107.7548 115.7237 115.7537 128.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 19 19 19 7 7 19 19 12 12 12 25 25 25 11 11 25 25 12 12 10 10 14 14 10 10 14 14 12 12 2 2 2 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 3 3 3 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 12 12 10 10 14 14 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 15 16 8 15 16 4 5 4 5 13 23 24 13 23 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 -177.7961 60.3184 -55.9562 2.673 -119.2125 124.513 0.1809 -179.8513 179.7305 -0.3017 179.1226 -58.8898 57.1639 -1.055 120.9326 -123.0137 -0.0802 179.9663 -179.9097 0.1369 179.8401 -0.1245 -179.8349 0.1138 -179.9023 0.0632 180.0783 0.0213 -180.0933 -0.0434 -180.0874 -0.0304 -180.0011 58.4741 -58.5184 -58.6081 -180.1329 62.8746 58.8325 -62.6923 -179.6847 -60.1442 59.8543 179.8535 61.2335 -178.768 -58.7689 178.4498 -61.5517 58.4474 -60.6534 60.5433 179.9339 178.2177 -60.5856 58.805 60.3783 -178.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121630 0.000000 5.121876 4.689873 0.000000 4.585264 2.345131 2.345174 0.000000 2.779551 2.344679 4.092975 2.399486 0.000000 2.779542 4.092833 2.344928 2.399510 2.399587 0.000000 6.470682 1.443106 4.996155 2.816475 3.699830 5.039373 0.000000 7.526454 2.442815 6.520336 4.315458 4.768112 6.437003 1.525183 0.000000 8.925147 3.804585 7.242610 5.267912 6.147149 7.564471 2.538659 1.522346 0.000000 4.026612 1.386133 3.557372 1.354433 1.354467 2.706700 2.495080 3.771872 5.019860 0.000000 6.450709 4.970494 1.429381 2.790330 5.014211 3.680667 4.855339 6.329471 6.760332 4.144010 0.000000 4.008161 3.538098 1.411821 1.342745 2.681154 1.342866 4.157698 5.648439 6.603658 2.266455 2.495023 0.000000 7.503290 6.486884 2.415764 4.282599 6.406589 4.743491 6.318490 7.760571 8.058674 5.629766 1.516585 3.767627 0.000000 1.904308 3.537727 3.538011 2.680957 1.342734 1.342828 4.761266 5.979119 7.279755 2.266347 4.739024 2.244276 5.952287 0.000000 6.755788 2.088200 4.781359 2.827421 4.068300 5.100804 1.096569 2.154679 2.786996 2.818097 4.500429 4.110654 5.910029 4.990013 0.000000 6.732458 2.087409 4.710017 2.767071 4.049323 5.051556 1.096840 2.151108 2.755789 2.787813 4.422388 4.049912 5.825825 4.957413 1.772057 0.000000 7.491447 2.671873 6.942575 4.698963 4.820053 6.651422 2.157907 1.097144 2.145494 3.994183 6.859615 5.983390 8.304365 6.072738 3.062299 2.509749 0.000000 7.547982 2.698210 6.993851 4.743687 4.868443 6.708552 2.157428 1.096946 2.147871 4.037792 6.902623 6.035707 8.352855 6.127867 2.492366 3.059656 1.758121 0.000000 5.115764 1.013729 5.565391 3.246253 2.488257 4.638231 2.133427 2.542066 4.048994 2.052856 5.949157 4.317302 7.464738 3.817443 2.839109 2.863807 2.518904 2.532819 0.000000 9.145289 4.123186 7.094626 5.284690 6.393462 7.611293 2.805195 2.169116 1.094635 5.206779 6.505810 6.579088 7.727656 7.442734 3.161542 2.572878 2.502573 3.065833 4.497861 0.000000 9.193040 4.140646 7.143336 5.323616 6.430994 7.661286 2.803477 2.168689 1.094493 5.240494 6.548680 6.625986 7.777022 7.488515 2.605090 3.114101 3.063910 2.506738 4.506912 1.774706 0.000000 9.684550 4.599014 8.310365 6.274943 6.928754 8.516016 3.483290 2.161278 1.094349 5.898848 7.853563 7.616549 9.150738 8.129286 3.781605 3.758552 2.469765 2.470911 4.645440 1.772729 1.772699 0.000000 6.732976 4.737076 2.082615 2.787958 5.065028 4.048874 4.477171 5.904713 6.261846 4.078877 1.096129 2.811387 2.140918 4.962727 3.902420 4.215006 6.582285 6.378114 5.722348 6.128500 5.903376 7.349242 0.000000 6.725187 4.711115 2.083233 2.766588 5.047720 4.042772 4.448368 5.857202 6.202182 4.057102 1.096205 2.801109 2.139438 4.951564 4.267022 3.804165 6.293275 6.571346 5.698812 5.805765 6.105783 7.284171 1.772760 0.000000 5.111200 5.563037 1.013633 3.244304 4.634492 2.483894 5.973784 7.496746 8.252009 4.336209 2.132873 2.072879 2.529815 3.813258 5.766038 5.697121 7.887667 7.942276 6.382463 8.099613 8.151502 9.316545 2.849219 2.858796 0.000000 7.532469 6.950495 2.691532 4.710074 6.676757 4.854675 6.878828 8.326945 8.674591 6.014690 2.166721 4.041980 1.095309 6.105961 6.615313 6.288053 8.755853 8.983730 7.900661 8.260931 8.501350 9.759991 3.062240 2.496641 2.554755 0.000000 7.541194 6.969548 2.691948 4.723957 6.691545 4.861295 6.898627 8.361546 8.718156 6.030912 2.166705 4.050464 1.095406 6.116710 6.387655 6.545358 8.966736 8.844884 7.919197 8.491198 8.358155 9.809485 2.498078 3.061222 2.544794 1.769780 0.000000 8.486471 6.937635 3.364818 4.903026 7.171442 5.709388 6.545106 7.895741 7.985487 6.254188 2.158073 4.622839 1.094485 6.854808 6.074947 5.991612 8.490246 8.532325 7.942962 7.587836 7.631559 9.060426 2.472017 2.470052 3.606685 1.773618 1.773605 0.000000 0.5009916 0.2647741 0.1741796 -10.01393 -10.01358 -10.01095 -9.93236 -9.93021 -9.90535 -9.89526 -9.89128 -0.97257 -0.89209 -0.87123 -0.82562 -0.81822 -0.74852 -0.72320 -0.69668 -0.64530 -0.61050 -0.59501 -0.56876 -0.55097 -0.51563 -0.51258 -0.44925 -0.44441 -0.44045 -0.43270 -0.42375 -0.41438 -0.38918 -0.37265 -0.37036 -0.34876 -0.34107 -0.33447 -0.33290 -0.32442 -0.31320 -0.30890 -0.30804 -0.29937 -0.25006 -0.24195 -0.21917 -0.21731 -0.21232 -0.20472 -0.06324 -0.04226 -0.02586 0.05479 0.06011 0.06065 0.07197 0.07993 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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 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 -14.02848 -14.02251 -14.00457 -14.00437 -13.99831 -10.01393 -10.01358 -10.01095 -9.93236 -9.93021 -9.90535 -9.89526 -9.89128 -0.97257 -0.89209 -0.87123 -0.82562 -0.81822 -0.74852 -0.72320 -0.69668 -0.64530 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2.885191 2.907088 2.584832 2.557663 0.000000 9.255337 4.175476 7.200706 5.328528 6.451052 7.702389 2.816685 2.197781 1.105719 5.236463 6.665039 6.654859 7.946339 7.498584 3.156378 2.608897 2.543289 3.107392 4.575282 0.000000 9.266535 4.174140 7.245125 5.357015 6.458734 7.730616 2.814549 2.197932 1.105757 5.249296 6.716482 6.688907 8.008512 7.515577 2.603179 3.156258 3.107926 2.544672 4.558854 1.787292 0.000000 9.783478 4.666662 8.424114 6.336405 6.985927 8.609004 3.514958 2.197132 1.104224 5.940597 8.032109 7.706961 9.385349 8.185613 3.809834 3.813431 2.527277 2.524374 4.738413 1.785919 1.785863 0.000000 6.834787 4.821519 2.114426 2.823457 5.142768 4.097537 4.597505 6.052813 6.408635 4.136202 1.106846 2.811526 2.189103 5.007093 4.014720 4.315070 6.717067 6.528227 5.808620 6.258629 6.049630 7.506800 0.000000 6.826289 4.790757 2.113103 2.798836 5.122351 4.090102 4.564741 6.002806 6.360610 4.110563 1.106609 2.799218 2.189231 4.993866 4.366859 3.910499 6.422733 6.712577 5.779932 5.957695 6.264857 7.451882 1.772735 0.000000 5.109363 5.566719 1.021692 3.256271 4.622905 2.442419 6.040225 7.575658 8.357400 4.335468 2.174336 2.029526 2.582213 3.771983 5.833695 5.763216 7.950612 8.001937 6.363328 8.213730 8.258827 9.432171 2.890343 2.898946 0.000000 7.603364 7.054604 2.753014 4.783002 6.755232 4.891619 7.040560 8.519137 8.896058 6.094446 2.195531 4.057648 1.105498 6.144843 6.771062 6.442632 8.925251 9.166975 7.994368 8.481025 8.730554 9.990756 3.113891 2.552037 2.618079 0.000000 7.608897 7.075882 2.752579 4.797343 6.769863 4.895963 7.062900 8.555858 8.932398 6.111548 2.195933 4.065037 1.105611 6.154065 6.547752 6.699893 9.142726 9.032053 8.015332 8.699301 8.577256 10.033834 2.553546 3.114256 2.605822 1.794240 0.000000 8.584062 7.081059 3.425066 4.985377 7.277844 5.762510 6.743929 8.137199 8.251553 6.355725 2.177159 4.644263 1.103396 6.913402 6.265054 6.178544 8.709497 8.772653 8.086038 7.842547 7.907401 9.335753 2.520712 2.522417 3.666270 1.784598 1.784342 0.000000 0.4802803 0.2606226 0.1698590 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6216 NPrTT= 30949 LenC2= 5684 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.05D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -599.329440914837 -599.437692830409 -0.108251915572 -599.605991384103 -0.168298553695 -599.611118044879 -0.005126660775 -599.624448058363 -0.013330013484 -599.625894345127 -0.001446286764 -599.625967708138 -0.000073363011 -599.625980731354 -0.000013023217 -599.625982448928 -0.000001717574 -599.625982595213 -0.000000146285 -599.625982599397 -0.000000004184 -599.625982600793 -0.000000001396 -599.625982600835 -0.000000000042 -599.625982600856 -0.000000000021 -599.625982601 14 5.886325967030e+02 -3.087716084909e+03 1.050941894049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.21127869e+00 1.62209807e+00 1.20680529e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009951823 -0.016058226 -0.000152647 -0.026745783 -0.009808083 -0.000416635 0.008310362 -0.049041122 -0.000268207 0.016700776 0.010479396 0.000301141 -0.005834949 -0.024978093 -0.000143695 -0.021482455 -0.024295753 -0.000274023 0.006180235 0.007277653 -0.000765999 0.001398621 -0.005400917 -0.000087615 0.000967624 0.001572498 0.000257575 0.037613003 0.010567712 0.000432650 0.007153686 0.015435279 -0.000036906 -0.020259157 0.064825456 -0.000037067 -0.005001174 0.004662889 0.000040683 0.006245280 0.006850395 0.000112071 -0.002281434 0.006220626 0.004520405 -0.002988095 0.005836361 -0.003658993 0.000096938 -0.004662648 -0.006278056 0.000973749 -0.004803248 0.006320213 0.000259500 -0.007129922 -0.000028950 -0.000525681 0.004843062 -0.005241220 -0.000060562 0.005082997 0.005309848 0.006584410 -0.000390904 -0.000173837 0.007217196 -0.000711422 0.004180665 0.007266946 -0.001106709 -0.003702245 -0.006150916 -0.002311567 -0.000059379 -0.003703462 0.000922723 -0.006165437 -0.004021702 0.001036906 0.005958374 0.002038866 0.005084662 0.000057287 0.064825456 0.012531470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.636529722645 -599.636550888520 -0.000021165874 -599.636547069519 0.000003819001 -599.636551886625 -0.000004817106 -599.636551996541 -0.000000109917 -599.636551998514 -0.000000001972 -599.636552001066 -0.000000002552 -599.636552001129 -0.000000000064 -599.636552001145 -0.000000000016 -599.636552001 9 5.879812890130e+02 -3.068302983402e+03 1.041644665325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 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 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 -14.034134 -14.033863 -14.003604 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0.475871 0.481673 0.490442 0.506712 0.513715 0.534886 0.551869 0.585537 0.587049 0.609951 0.634954 0.645318 0.667887 0.691570 0.705924 0.713432 0.748006 0.770865 0.777876 0.814082 0.832219 0.851590 0.859828 0.874550 0.926875 0.938725 0.945009 0.967129 1.013088 1.032041 1.042358 1.055056 1.072611 1.080999 1.082344 1.087580 1.111257 1.123285 1.142834 1.184232 1.208390 1.264755 1.316077 1.345318 1.401453 1.429928 1.484118 1.505765 7.643341 22.400390 22.439445 22.444426 22.505989 22.520145 22.593811 22.612651 22.637547 31.472460 31.477864 31.510683 31.545049 31.554618 22.045203 22.045145 22.045221 22.045214 22.045260 15.957257 15.957275 15.957712 15.959599 15.959027 15.958306 15.956882 15.957709 1.801373 1.920093 1.914444 2.026287 2.077173 0.842476 1.382266 1.494801 1.564456 1.713790 1.502310 1.589796 1.409411 1.557276 1.594454 1.696234 0.977400 1.333593 0.964545 1.532813 1.075882 1.243070 1.129868 1.094079 1.309865 1.162986 1.204347 1.351571 1.223576 1.390582 1.239588 1.724673 1.119566 0.901162 0.889889 1.828296 1.758889 1.754073 1.803882 1.870900 1.960969 1.630561 1.108817 0.810167 0.519080 0.670096 1.962374 0.887509 1.067388 0.913178 1.110153 1.059960 1.128458 1.197360 1.526510 1.261692 1.127673 1.571331 1.075787 0.829496 1.763339 1.932605 1.238768 1.593870 1.503007 1.404212 1.677202 1.608410 1.015207 1.567166 1.385365 1.403183 1.154098 1.734219 1.845606 1.671588 1.545770 1.708100 1.206719 1.481592 1.724198 1.571469 1.155108 1.589759 1.980709 2.010781 1.533556 1.344916 2.569144 1.764278 2.479023 3.027448 2.377339 2.443289 2.182337 1.045961 1.464253 3.307674 2.097496 2.111164 3.765081 2.072317 2.030436 2.557829 2.126572 2.129358 2.063184 2.100451 2.100684 2.212700 2.476578 2.259439 2.379387 2.759339 2.699479 2.935678 2.829686 3.041385 2.709785 3.060170 3.004375 3.050973 2.564710 2.467950 2.591070 2.503008 2.607206 2.611417 2.638192 2.624699 2.589033 2.669037 2.659602 2.756719 2.631818 2.831391 3.238039 3.598274 3.416056 3.930374 3.974586 4.109022 3.378846 57.385960 57.395465 57.399866 57.411258 57.408085 57.396948 57.380457 57.375049 80.070538 80.072075 80.075183 80.069635 80.070952 5.879812890130D+02 PT844.400S Mon May 8 12:36:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.034573 -0.338675 -0.341774 -0.070360 0.003149 0.015732 -0.298935 -0.428280 -0.677237 0.063170 -0.310541 0.063740 -0.727282 -0.322131 0.224811 0.224779 0.215060 0.214954 0.331216 0.215450 0.215235 0.226012 0.228619 0.228875 0.330353 0.224422 0.223592 0.231473 0.00000 -10.01521 -10.01504 -10.01074 -9.94432 -9.94070 -9.91282 -9.90566 -9.89762 -0.95714 -0.89412 -0.86866 -0.81790 -0.80542 -0.73066 -0.72023 -0.70111 -0.64265 -0.60801 -0.59410 -0.56613 -0.55000 -0.51634 -0.50749 -0.45074 -0.44025 -0.43838 -0.43084 -0.42034 -0.40791 -0.37757 -0.37192 -0.36992 -0.35152 -0.34389 -0.34262 -0.33281 -0.32115 -0.31503 -0.30875 -0.30789 -0.30047 -0.24289 -0.23544 -0.21726 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21658 0.77772 1.26070 1.05885 1.34035 0.44115 0.28105 0.55568 0.02831 0.02080 0.01892 1.15911 0.83119 0.82394 0.70442 0.95827 0.98350 1.18242 0.09858 0.14009 0.45790 1.15911 0.83118 0.82455 0.70314 0.98482 0.95558 1.18244 0.15996 0.07135 0.45942 1.15964 0.83043 0.87678 0.73122 0.96198 1.05996 0.94379 0.01427 0.18550 0.33738 1.15970 0.83036 0.88171 0.73539 0.95614 1.05784 0.93355 -0.04972 0.20488 0.31492 1.15970 0.83037 0.88198 0.73520 1.11925 0.89429 0.93360 0.28615 -0.13099 0.31505 1.17432 0.81429 0.73529 0.60847 0.84187 0.82722 0.96262 0.03938 0.07540 0.21634 1.17428 0.81428 0.72206 0.62667 0.84956 0.88489 0.92630 0.06930 0.15081 0.19712 1.17425 0.81438 0.72474 0.68462 0.90050 0.88109 0.92231 0.19159 0.16186 0.21803 1.17442 0.81431 0.78628 0.21991 0.87908 0.87736 0.78329 -0.00147 0.19306 0.19112 1.17431 0.81434 0.73509 0.60339 0.89879 0.76832 0.96597 0.09588 0.03412 0.21497 1.17442 0.81431 0.78636 0.21896 0.88007 0.87575 0.78312 0.16472 0.02542 0.19141 1.17422 0.81436 0.72252 0.70016 0.89270 0.89588 0.92722 0.18525 0.18403 0.21817 1.17445 0.81428 0.76579 0.55096 0.87621 0.84851 0.78743 0.18651 0.06157 0.22877 0.51210 0.26249 0.51187 0.26085 0.51277 0.27363 0.51291 0.27585 0.48912 0.17491 0.51019 0.27591 0.51019 0.27607 0.51073 0.26413 0.51239 0.25437 0.51229 0.25399 0.48881 0.17344 0.50922 0.26567 0.50926 0.26644 0.50886 0.26020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.000108 -0.339416 -0.331547 -0.100956 -0.024785 -0.024596 -0.295209 -0.415266 -0.673370 0.082642 -0.305179 0.085446 -0.714519 -0.294480 0.225409 0.227287 0.213601 0.211234 0.335970 0.213904 0.213747 0.225136 0.233235 0.233710 0.337753 0.225113 0.224299 0.230944 0.00000 1.32799436e+00 2.04245404e+00 1.49845159e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3754 5.1914 0.0004 6.1923 -83.7653 -94.2475 -94.4141 -13.6274 0.0374 -0.0398 7.0437 -3.4385 -3.6051 -13.6274 0.0374 -0.0398 89.2020 121.5614 -0.4523 10.8711 46.3240 -0.1027 17.2349 25.9573 -0.2341 -0.1376 -3741.4763 -2774.6623 -134.9034 -313.1004 2.4210 -257.1353 3.0905 3.5535 3.3941 -1071.9632 -676.1603 -499.0426 0.9997 1.2639 -69.1102 0 -599.636552 8.514E-9 9.757E-5 5.2368007,-2.5564761,-2.6803247,-10.1316265,0.0278129,-0.0295575 C01 [X(C8H14Br1N5)] 1.3279944 2.042454 0.0001498 @ 0.000013949 -0.000001960 -0.000022264 0.000007145 -0.000027702 0.000003439 -0.000136338 0.000058567 0.000030114 -0.000407187 -0.000403310 0.000051171 -0.000007916 -0.000034917 -0.000017856 0.000010037 0.000084353 0.000010508 -0.000113769 -0.000022861 0.000015421 -0.000030781 0.000054622 -0.000018963 -0.000000433 0.000012939 0.000023783 0.000044877 0.000337567 -0.000048437 0.000062895 -0.000088603 0.000005655 0.000483414 0.000068156 -0.000138943 0.000067878 -0.000023192 -0.000003485 0.000019512 -0.000047861 0.000093072 0.000028783 0.000011182 0.000005541 0.000015113 -0.000009233 -0.000012146 0.000024456 -0.000015072 -0.000012023 0.000023024 -0.000026703 0.000020752 -0.000005766 0.000009729 0.000006654 0.000002784 0.000021138 -0.000004287 0.000000482 0.000003978 0.000005566 0.000009660 -0.000011410 -0.000012636 -0.000024132 0.000015603 0.000010614 -0.000016482 -0.000002136 -0.000004084 0.000025428 -0.000003901 0.000012427 -0.000037974 0.000005206 -0.000019112 -0.000041244 0.000008195 0.000018016 -0.000017415 0.000027627 0.000001501 246.02309999999989 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000035102 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.02309999999989 0 1 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1960.inp" -scrdir="/scratch/" chk=000035102-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 000035102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000448 0.000113 0.090533 0.032612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.187899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.0404945839 169 387 169 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.161641 0.000000 5.162214 4.705659 0.000000 4.688788 2.354483 2.354957 0.000000 2.826874 2.337757 4.105668 2.453125 0.000000 2.827429 4.106122 2.337708 2.453723 2.421208 0.000000 6.553036 1.471934 5.064842 2.846982 3.732787 5.101007 0.000000 7.588524 2.477369 6.604234 4.358508 4.788989 6.497745 1.540834 0.000000 9.009855 3.848662 7.344933 5.311397 6.185933 7.642338 2.550786 1.543269 0.000000 4.111785 1.363099 3.565563 1.371227 1.393111 2.743650 2.502896 3.784234 5.040200 0.000000 6.554057 5.064625 1.472658 2.847369 5.100776 3.733381 4.990560 6.489888 6.928654 4.216383 0.000000 4.111925 3.565019 1.363621 1.371182 2.742682 1.393275 4.215934 5.717334 6.677090 2.306276 2.503653 0.000000 7.582152 6.600694 2.470535 4.354448 6.491676 4.781950 6.488394 7.963262 8.283823 5.713188 1.536972 3.778536 0.000000 1.971212 3.523918 3.523803 2.717578 1.343872 1.344018 4.789814 6.000809 7.318284 2.287758 4.790146 2.287338 5.994178 0.000000 6.844308 2.117773 4.846878 2.845954 4.106277 5.161788 1.107889 2.188699 2.794379 2.824418 4.624567 4.158343 6.073264 5.020414 0.000000 6.823408 2.114399 4.773590 2.784105 4.088113 5.112654 1.107176 2.189208 2.797139 2.793358 4.543614 4.096213 5.985845 4.988556 1.774146 0.000000 7.554704 2.715724 7.013112 4.741958 4.846232 6.708184 2.176397 1.108258 2.181810 4.014091 7.004992 6.050012 8.486527 6.097287 3.099714 2.538722 0.000000 7.571437 2.717069 7.063453 4.778415 4.859701 6.744767 2.177328 1.108514 2.181170 4.034694 7.058739 6.091962 8.549585 6.121803 2.540077 3.100557 1.782432 0.000000 5.108211 1.021741 5.566575 3.255699 2.442313 4.623087 2.173707 2.590408 4.114078 2.028771 6.039998 4.334719 7.571797 3.771800 2.885191 2.907087 2.584832 2.557663 0.000000 9.255337 4.175476 7.200706 5.328528 6.451052 7.702389 2.816685 2.197781 1.105719 5.236463 6.665039 6.654860 7.946339 7.498584 3.156379 2.608897 2.543288 3.107392 4.575281 0.000000 9.266535 4.174140 7.245124 5.357014 6.458733 7.730615 2.814548 2.197932 1.105757 5.249296 6.716481 6.688907 8.008511 7.515577 2.603179 3.156258 3.107926 2.544671 4.558853 1.787292 0.000000 9.783479 4.666662 8.424114 6.336406 6.985927 8.609004 3.514958 2.197133 1.104224 5.940598 8.032109 7.706962 9.385349 8.185613 3.809834 3.813431 2.527277 2.524375 4.738413 1.785919 1.785863 0.000000 6.834788 4.821519 2.114425 2.823458 5.142768 4.097536 4.597506 6.052813 6.408635 4.136202 1.106846 2.811527 2.189102 5.007093 4.014721 4.315071 6.717067 6.528227 5.808620 6.258629 6.049630 7.506801 0.000000 6.826289 4.790756 2.113103 2.798836 5.122351 4.090102 4.564741 6.002806 6.360610 4.110563 1.106609 2.799218 2.189231 4.993866 4.366858 3.910499 6.422733 6.712576 5.779931 5.957695 6.264857 7.451883 1.772735 0.000000 5.109363 5.566719 1.021692 3.256271 4.622905 2.442419 6.040225 7.575658 8.357400 4.335467 2.174336 2.029525 2.582213 3.771983 5.833695 5.763216 7.950612 8.001936 6.363328 8.213730 8.258826 9.432171 2.890343 2.898946 0.000000 7.603364 7.054604 2.753013 4.783002 6.755232 4.891618 7.040560 8.519137 8.896059 6.094446 2.195531 4.057648 1.105498 6.144843 6.771062 6.442632 8.925251 9.166975 7.994367 8.481025 8.730554 9.990756 3.113890 2.552038 2.618078 0.000000 7.608897 7.075882 2.752579 4.797343 6.769864 4.895963 7.062901 8.555857 8.932398 6.111548 2.195933 4.065037 1.105611 6.154065 6.547752 6.699893 9.142726 9.032053 8.015332 8.699301 8.577255 10.033834 2.553546 3.114257 2.605822 1.794240 0.000000 8.584062 7.081059 3.425065 4.985377 7.277844 5.762510 6.743929 8.137198 8.251554 6.355725 2.177158 4.644263 1.103396 6.913402 6.265054 6.178544 8.709497 8.772653 8.086038 7.842547 7.907400 9.335753 2.520711 2.522417 3.666270 1.784598 1.784343 0.000000 C8H14BrN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:9,13,8,11,7,14,12,10,1,3,2,6,5,4/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28BrNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s7;s8;s8;s2;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802804 0.2606226 0.1698590 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= 6216 NPrTT= 30949 LenC2= 5684 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.05D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -599.361556159142 -599.460897120635 -0.099340961494 -599.613351239986 -0.152454119351 -599.619673489501 -0.006322249515 -599.635049991607 -0.015376502106 -599.636510694521 -0.001460702914 -599.636572454071 -0.000061759550 -599.636580504210 -0.000008050138 -599.636581360801 -0.000000856591 -599.636581709900 -0.000000349099 -599.636581714895 -0.000000004995 -599.636581717207 -0.000000002311 -599.636581717313 -0.000000000106 -599.636581717316 -0.000000000003 -599.636581717 14 5.879810941256e+02 -3.068302544041e+03 1.041644373615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 402653184 MDV= 299362793 LenX= 299362793 LenY= 299333791 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648651. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 6.99D-15 1.15D-09 XBig12= 3.07D+02 9.83D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.99D-15 1.15D-09 XBig12= 1.38D+02 2.57D+00. 84 vectors produced by pass 2 Test12= 6.99D-15 1.15D-09 XBig12= 8.34D-01 2.34D-01. 84 vectors produced by pass 3 Test12= 6.99D-15 1.15D-09 XBig12= 1.25D-03 6.29D-03. 50 vectors produced by pass 4 Test12= 6.99D-15 1.15D-09 XBig12= 2.99D-07 8.70D-05. 10 vectors produced by pass 5 Test12= 6.99D-15 1.15D-09 XBig12= 1.83D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 6.99D-15 1.15D-09 XBig12= 2.12D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.943 -7.843 171.509 0.419 0.039 76.514 317.563 -5.946 304.940 1.084 0.219 122.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1158S Mon May 8 12:41:21 2017 -14.03412 -14.03389 -14.00361 -14.00354 -14.00174 -10.01522 -10.01505 -10.01075 -9.94431 -9.94070 -9.91282 -9.90565 -9.89762 -0.95714 -0.89413 -0.86866 -0.81791 -0.80543 -0.73066 -0.72023 -0.70111 -0.64265 -0.60802 -0.59410 -0.56613 -0.55000 -0.51635 -0.50749 -0.45075 -0.44025 -0.43838 -0.43083 -0.42034 -0.40791 -0.37757 -0.37192 -0.36992 -0.35151 -0.34389 -0.34262 -0.33281 -0.32115 -0.31503 -0.30876 -0.30789 -0.30047 -0.24290 -0.23544 -0.21727 -0.21683 -0.21641 -0.20648 -0.05700 -0.04507 -0.03747 0.05152 0.05864 0.06347 0.07040 0.07326 0.07752 0.08144 0.08351 0.09360 0.10712 0.11775 0.11987 0.12110 0.14775 0.15176 0.15592 0.15736 0.16757 0.17731 0.18374 0.18806 0.19603 0.20100 0.20442 0.21608 0.21883 0.22945 0.25975 0.26165 0.26306 0.26595 0.27026 0.27607 0.27800 0.27852 0.29320 0.30179 0.30871 0.31536 0.31657 0.32839 0.33736 0.34754 0.36514 0.38247 0.39413 0.40789 0.41332 0.41451 0.42174 0.44817 0.46365 0.47587 0.48165 0.49041 0.50671 0.51371 0.53485 0.55186 0.58551 0.58703 0.60992 0.63497 0.64531 0.66790 0.69156 0.70585 0.71340 0.74798 0.77085 0.77785 0.81409 0.83222 0.85159 0.85983 0.87456 0.92686 0.93872 0.94502 0.96713 1.01310 1.03204 1.04234 1.05506 1.07261 1.08102 1.08235 1.08758 1.11126 1.12327 1.14283 1.18422 1.20839 1.26477 1.31605 1.34528 1.40147 1.42993 1.48403 1.50582 7.64339 22.40038 22.43944 22.44442 22.50599 22.52015 22.59381 22.61266 22.63755 31.47245 31.47785 31.51067 31.54503 31.55461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.000087 -0.339369 -0.331697 -0.100951 -0.024794 -0.024619 -0.295244 -0.415321 -0.673319 0.082665 -0.305103 0.085547 -0.714520 -0.294533 0.225427 0.227301 0.213606 0.211240 0.336005 0.213898 0.213738 0.225127 0.233231 0.233705 0.337737 0.225104 0.224288 0.230937 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 Br N N N N N C C C C C C C C -0.000087 -0.003365 0.006041 -0.100951 -0.024794 -0.024619 0.157484 0.009525 -0.020555 0.082665 0.161833 0.085547 -0.034191 -0.294533 0.00000 -2.24338314e+00 9.48978274e-01 -4.92036831e-03 1.97943218e+02 -7.84292116e+00 1.71509231e+02 4.19027892e-01 3.89718245e-02 7.65137080e+01 -27.3368 -5.6845 0.0007 0.0008 0.0009 2.0489 6.1322 16.1247 46.4671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6978 16.0107 46.4575 57.4390 80.8495 101.4790 119.7883 171.5653 180.7990 198.9283 211.0640 229.4134 236.7839 259.3816 265.3155 323.1625 345.0462 459.7584 536.6631 542.8989 551.2503 630.0177 633.6514 670.3464 701.5489 748.1989 790.0401 795.4966 818.6787 881.0649 881.6113 904.9329 932.5794 1012.9190 1052.9110 1079.0517 1112.1670 1128.3765 1145.0586 1149.1346 1151.3378 1199.3475 1208.8506 1238.9688 1260.9105 1283.5332 1298.0736 1327.6010 1351.3466 1373.1064 1375.4071 1395.0448 1399.5526 1469.6811 1474.6157 1478.0393 1478.6172 1481.3191 1483.1948 1494.8016 1498.5004 1510.0628 1539.8013 1595.8098 2973.1937 2981.2673 2983.1442 2986.3305 2990.3337 3013.6851 3031.6747 3040.8364 3078.4343 3082.1145 3085.2526 3095.8685 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