Gaussian 09 GINC-KIMIK2068 CBGUSER 000190243 EM64L-G09RevD.01 23-Oct-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 264.01189999999986 0 1 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31093.inp" -scrdir="/scratch/" chk=000190243.chk nprocshared=4 mem=3GB #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 000190243 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 15 15 15 14 10 28 11 12 7 11 12 12 13 24 8 9 16 10 17 18 19 20 21 22 23 14 14 15 25 26 27 1.8817 1.4335 0.976 1.2081 1.2163 1.5193 1.4555 1.4076 1.4377 1.3997 1.026 1.5362 1.5266 1.128 1.5298 1.1071 1.1147 1.0964 1.0957 1.103 1.1069 1.1049 1.4637 1.3668 1.4859 1.0981 1.1072 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 7 7 11 12 12 13 5 5 5 8 8 9 7 7 7 10 10 17 7 7 7 19 19 20 2 2 2 8 8 22 3 3 5 4 4 5 6 6 14 1 1 11 13 13 13 25 25 26 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 11 12 12 13 24 24 8 9 16 9 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 5 14 14 5 6 6 14 15 15 11 13 13 25 26 27 26 27 27 110.8572 120.1409 116.2948 123.5616 123.0497 116.2545 120.6956 109.882 109.5949 106.7441 111.9517 109.4627 109.0632 112.2608 109.2788 110.5687 110.2658 109.694 104.4913 111.9131 111.1415 111.7613 107.4326 106.9899 107.3444 110.6737 102.4216 109.0281 112.3567 112.3333 109.5472 118.6221 127.0321 114.3457 125.2884 118.2304 116.4811 118.7724 117.0541 124.1735 115.6153 120.6067 123.7777 114.7934 110.9101 110.9747 106.9834 107.0064 105.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 24 24 12 12 24 24 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 3 3 5 5 6 6 15 15 6 6 6 14 14 14 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 22 23 8 9 16 8 9 16 3 14 3 14 4 6 4 6 4 5 4 5 14 15 14 15 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 1 13 1 13 1 11 1 11 25 26 27 25 26 27 59.0525 179.0135 -64.9867 -64.7008 58.7138 176.6921 114.7244 -121.861 -3.8826 0.6784 -179.2919 -178.7032 1.3265 -0.5443 179.6065 178.8593 -0.9899 -179.6461 0.2142 0.1844 -179.9553 0.1252 -179.9151 -179.698 0.2617 -69.5052 167.8329 53.351 168.4719 45.8099 -68.672 47.4134 -75.2486 170.2695 53.7249 173.8423 -66.2556 175.912 -63.9706 55.9315 -62.7987 57.3187 177.2208 178.7251 64.9097 -59.1513 -59.1725 -172.9879 62.9511 55.3771 -58.4383 177.5006 -0.7265 179.0717 179.2408 -0.9609 -179.9253 0.286 0.118 -179.6706 0.0884 -121.3056 121.563 -179.9543 58.6517 -58.4797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 6670 NPrTT= 33492 LenC2= 6265 LenP2D= 21089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.49D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00347 0.00397 0.00659 0.00881 0.00970 0.01215 0.01388 0.01457 0.01557 0.01742 0.01913 0.02037 0.03417 0.04365 0.04491 0.04666 0.04770 0.04924 0.05122 0.05524 0.05785 0.06008 0.06086 0.07243 0.07458 0.08374 0.11838 0.12332 0.13983 0.14899 0.15341 0.16001 0.16004 0.16026 0.16061 0.16083 0.16693 0.17714 0.19070 0.20629 0.21137 0.22348 0.22731 0.23916 0.24816 0.25069 0.25108 0.25433 0.25853 0.27906 0.29290 0.29576 0.29765 0.31444 0.31562 0.32075 0.32842 0.32909 0.32995 0.33080 0.33232 0.33452 0.33612 0.33917 0.34154 0.34194 0.35633 0.37411 0.40430 0.42319 0.43544 0.44690 0.46882 0.51336 0.52559 0.81345 0.96419 RFO step: Lambda=-1.46630803D-08. 1 2 0.00027917 0.00000007 0.00000007 0.00000001 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 A49 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 3.65603 2.78065 1.87228 2.38443 2.38744 2.85696 2.72218 2.66773 2.66240 2.63482 1.93160 2.92861 2.91621 2.08869 2.91127 2.09823 2.08321 2.08738 2.08845 2.08023 2.08445 2.10150 2.78087 2.60718 2.84998 2.08528 2.08643 2.08632 1.89852 2.07888 2.03083 2.17343 2.19465 1.99211 2.09643 1.94964 1.93995 1.80287 1.97485 1.89226 1.89483 1.97430 1.85563 1.93091 1.90431 1.91912 1.87584 1.93242 1.90236 1.94543 1.88187 1.90264 1.89772 1.95940 1.81275 1.93536 1.93570 1.92730 1.88935 2.11090 2.17105 2.00124 2.17681 2.10305 2.00332 2.05454 2.04176 2.18688 2.03768 2.10631 2.13920 1.94868 1.92980 1.93049 1.89386 1.89417 1.86432 1.01768 3.11001 -1.14738 -1.12381 1.10019 3.12907 2.02739 -2.03179 -0.00291 0.00958 -3.13132 3.14072 -0.00018 -0.01024 3.13210 3.14154 0.00070 -3.14071 0.00016 -0.00155 3.13932 -0.00153 3.13950 -3.14055 0.00047 -1.02338 -3.11305 1.13857 3.05474 0.96507 -1.06649 0.95183 -1.13784 3.11377 0.93013 2.99739 -1.19104 3.14034 -1.07558 1.01917 -1.04139 1.02587 3.12062 -3.09560 1.16836 -0.92607 -1.03408 -3.05331 1.13545 1.01919 -1.00004 -3.09447 0.00132 3.14103 -3.14099 -0.00128 -3.14146 0.00208 0.00074 -3.13890 0.00760 -2.10280 2.11886 -3.13460 1.03818 -1.02334 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00005 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 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00011 -0.00010 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00009 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00005 0.00000 -0.00004 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00006 0.00009 -0.00003 0.00003 -0.00006 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00017 0.00017 0.00019 -0.00004 -0.00004 -0.00003 -0.00009 -0.00009 -0.00007 0.00007 0.00001 0.00012 0.00006 -0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00016 -0.00014 -0.00018 -0.00013 -0.00012 -0.00016 -0.00017 -0.00015 -0.00019 -0.00012 -0.00017 -0.00013 -0.00017 -0.00022 -0.00018 -0.00014 -0.00019 -0.00015 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00007 -0.00011 -0.00002 -0.00006 -0.00001 0.00003 0.00002 0.00006 0.00014 0.00015 0.00014 0.00011 0.00012 0.00011 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00007 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00005 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00020 0.00019 0.00017 0.00016 0.00014 0.00019 0.00018 0.00016 0.00000 0.00005 -0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00043 0.00047 0.00048 0.00044 0.00048 0.00049 0.00046 0.00050 0.00051 -0.00007 -0.00006 -0.00006 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 0.00014 0.00026 0.00022 0.00010 0.00022 0.00018 0.00010 0.00021 0.00018 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00037 0.00037 0.00037 0.00035 0.00035 0.00035 -0.00001 -0.00001 -0.00003 -0.00002 0.00008 -0.00001 0.00013 -0.00018 0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00012 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00006 -0.00003 0.00008 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00007 0.00004 -0.00002 0.00001 0.00003 -0.00006 0.00006 0.00001 0.00005 -0.00011 0.00007 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00004 0.00043 0.00036 0.00038 0.00012 0.00011 0.00011 0.00010 0.00009 0.00008 0.00007 0.00007 0.00010 0.00010 -0.00005 -0.00003 -0.00008 -0.00006 0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00027 0.00033 0.00030 0.00031 0.00036 0.00033 0.00029 0.00035 0.00032 -0.00019 -0.00023 -0.00019 -0.00020 -0.00024 -0.00020 -0.00019 -0.00022 -0.00019 0.00016 0.00026 0.00023 0.00011 0.00021 0.00018 0.00013 0.00022 0.00019 -0.00003 -0.00008 -0.00003 -0.00007 -0.00003 0.00001 0.00002 0.00006 0.00051 0.00052 0.00051 0.00046 0.00047 0.00047 3.65602 2.78063 1.87225 2.38441 2.38753 2.85695 2.72231 2.66755 2.66246 2.63479 1.93160 2.92863 2.91621 2.08871 2.91128 2.09822 2.08320 2.08738 2.08844 2.08022 2.08444 2.10148 2.78075 2.60723 2.85000 2.08526 2.08643 2.08630 1.89855 2.07887 2.03087 2.17340 2.19459 1.99208 2.09651 1.94966 1.93992 1.80288 1.97486 1.89226 1.89484 1.97431 1.85561 1.93093 1.90428 1.91913 1.87587 1.93243 1.90237 1.94544 1.88183 1.90263 1.89774 1.95941 1.81268 1.93540 1.93567 1.92731 1.88938 2.11084 2.17111 2.00124 2.17686 2.10294 2.00339 2.05455 2.04178 2.18685 2.03771 2.10628 2.13920 1.94867 1.92976 1.93046 1.89388 1.89419 1.86435 1.01810 3.11038 -1.14700 -1.12368 1.10031 3.12918 2.02749 -2.03170 -0.00283 0.00965 -3.13125 3.14082 -0.00008 -0.01029 3.13207 3.14147 0.00064 -3.14070 0.00016 -0.00152 3.13934 -0.00150 3.13948 -3.14055 0.00043 -1.02311 -3.11272 1.13887 3.05505 0.96544 -1.06616 0.95212 -1.13749 3.11409 0.92994 2.99716 -1.19123 3.14014 -1.07582 1.01897 -1.04158 1.02564 3.12044 -3.09544 1.16861 -0.92585 -1.03396 -3.05310 1.13563 1.01931 -0.99982 -3.09428 0.00129 3.14096 -3.14102 -0.00135 -3.14149 0.00210 0.00076 -3.13883 0.00811 -2.10228 2.11938 -3.13414 1.03866 -1.02287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.001505 0.000279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138709e-08 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 15 15 15 14 10 28 11 12 7 11 12 12 13 24 8 9 16 10 17 18 19 20 21 22 23 14 14 15 25 26 27 1.9347 1.4715 0.9908 1.2618 1.2634 1.5118 1.4405 1.4117 1.4089 1.3943 1.0222 1.5498 1.5432 1.1053 1.5406 1.1103 1.1024 1.1046 1.1052 1.1008 1.103 1.1121 1.4716 1.3797 1.5081 1.1035 1.1041 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 10 7 7 11 12 12 13 5 5 5 8 8 9 7 7 7 10 10 17 7 7 7 19 19 20 2 2 2 8 8 22 3 3 5 4 4 5 6 6 14 1 1 11 13 13 13 25 25 26 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 11 12 12 13 24 24 8 9 16 9 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 5 14 14 5 6 6 14 15 15 11 13 13 25 26 27 26 27 27 108.7771 119.1112 116.358 124.5283 125.7441 114.1393 120.1164 111.7064 111.151 103.2966 113.1506 108.4184 108.5657 113.1189 106.3199 110.633 109.1091 109.9576 107.4777 110.7195 108.9975 111.4648 107.8231 109.0133 108.7313 112.2656 103.8627 110.8878 110.9072 110.4263 108.2518 120.9455 124.3922 114.6623 124.7222 120.496 114.7818 117.7164 116.9845 125.299 116.7506 120.6824 122.5669 111.651 110.5693 110.6087 108.5102 108.5277 106.8175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 24 24 12 12 24 24 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 3 3 5 5 6 6 15 15 6 6 6 14 14 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 8 22 23 8 9 16 8 9 16 3 14 3 14 4 6 4 6 4 5 4 5 14 15 14 15 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 1 13 1 13 1 11 1 11 25 26 27 25 26 58.3085 178.1905 -65.7401 -64.3894 63.0364 179.2825 116.1612 -116.413 -0.1669 0.5488 -179.4113 179.9499 -0.0102 -0.5868 179.4564 179.9971 0.0403 -179.9496 0.0093 -0.089 179.8698 -0.0876 179.88 -179.9405 0.0271 -58.6353 -178.3644 65.2352 175.0238 55.2947 -61.1057 54.5356 -65.1936 178.4061 53.2926 171.738 -68.2414 179.9282 -61.6264 58.3942 -59.6674 58.778 178.7986 -177.3649 66.9419 -53.0601 -59.2484 -174.9416 65.0564 58.395 -57.2982 -177.3002 0.0757 179.9679 -179.9657 -0.0735 -179.9927 0.1192 0.0427 -179.8454 0.4356 -120.4813 121.402 -179.5995 59.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.01189999999986 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.005325 0.000000 3.092741 4.802659 0.000000 5.936392 5.099444 4.623486 0.000000 4.173086 4.359386 2.294006 2.332124 0.000000 4.134434 5.912844 4.060851 2.280509 2.419327 0.000000 5.417271 3.806055 2.808530 2.807674 1.519266 3.797952 0.000000 5.775139 2.438009 3.013637 3.830160 2.501103 4.698870 1.536198 0.000000 5.685154 4.970156 2.913549 3.921549 2.488869 4.724723 1.526636 2.538488 0.000000 6.317035 1.433510 4.049260 3.701480 3.091756 4.690334 2.545767 1.529850 3.892947 0.000000 2.839770 4.851832 1.208100 3.655242 1.455458 2.854351 2.578210 3.131140 3.066208 3.868444 0.000000 4.722677 4.955951 3.591207 1.216295 1.407601 1.437716 2.486804 3.508288 3.553181 3.604005 2.522872 0.000000 2.833341 6.314719 3.622367 3.570390 2.830053 1.399704 4.348741 5.095443 5.080212 5.253733 2.497031 2.494227 0.000000 1.881650 5.848576 2.394108 4.054789 2.452977 2.381004 3.869149 4.458038 4.404085 4.901744 1.463671 2.841701 1.366844 0.000000 3.183482 7.568940 4.913453 4.739639 4.313234 2.461465 5.830503 6.543153 6.528405 6.587329 3.882515 3.817054 1.485854 2.521423 0.000000 6.286443 4.060951 3.893472 2.268863 2.137253 3.910560 1.127953 2.187892 2.174333 2.702895 3.477981 2.475733 4.775028 4.587502 6.204647 0.000000 6.692477 2.702475 3.748453 4.619549 3.449764 5.718274 2.169929 1.107092 2.673388 2.177015 4.066682 4.450567 6.146700 5.461020 7.609071 2.616168 0.000000 5.109578 2.667704 2.334062 4.513899 2.706666 4.881441 2.192225 1.114745 2.874353 2.175435 2.771835 3.917422 4.966930 4.091128 6.364543 3.116917 1.756687 0.000000 5.729013 5.912181 3.373705 3.834189 2.709252 4.549888 2.186777 3.500922 1.096387 4.719881 3.303846 3.501334 4.942193 4.417091 6.310524 2.547387 3.723927 3.845801 0.000000 6.734660 5.118759 3.845898 4.565031 3.451485 5.686694 2.176633 2.833191 1.095679 4.170088 4.111847 4.416948 6.137945 5.481744 7.594666 2.499889 2.525795 3.318860 1.767017 0.000000 5.157598 5.147909 2.284205 4.696698 2.809913 5.070118 2.189932 2.782714 1.103003 4.259415 2.834352 4.089040 5.127801 4.196907 6.535093 3.110603 2.928458 2.676477 1.767884 1.771353 0.000000 5.674367 1.990678 3.897795 3.394142 2.835848 3.965048 2.872301 2.203155 4.325497 1.106897 3.487989 3.133436 4.466440 4.248583 5.701850 3.089830 3.112263 2.537239 5.018644 4.828808 4.625188 0.000000 7.155688 2.075706 4.897729 3.469278 3.533731 4.933436 2.825759 2.201337 4.173661 1.104902 4.591766 3.740569 5.743525 5.586966 7.059986 2.519030 2.569332 3.113949 4.895955 4.296708 4.773624 1.806773 0.000000 4.948928 6.542487 5.085873 2.471555 3.331555 1.026003 4.586994 5.502918 5.549634 5.318897 3.879999 2.103511 2.116139 3.315300 2.636420 4.496119 6.499655 5.785543 5.298657 6.454109 5.994354 4.562403 5.405528 0.000000 4.280893 8.018750 5.796080 4.726111 4.833240 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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 -18.75812 -18.75473 -18.74852 -14.07305 -14.06153 -10.05290 -10.02648 -9.99921 -9.96424 -9.95358 -9.93647 -9.93188 -9.89486 -9.88258 -1.01490 -0.99682 -0.93151 -0.90822 -0.86604 -0.79907 -0.73523 -0.72600 -0.67882 -0.65596 -0.60804 -0.60238 -0.57387 -0.54995 -0.53443 -0.50486 -0.45563 -0.44989 -0.43734 -0.42344 -0.41513 -0.40209 -0.39610 -0.39340 -0.38764 -0.38345 -0.37925 -0.36648 -0.35933 -0.33806 -0.33397 -0.32390 -0.31238 -0.30717 -0.28620 -0.26526 -0.26319 -0.24763 -0.24174 -0.22695 -0.21203 -0.21075 -0.08049 -0.04174 -0.03640 0.02861 0.04248 0.04597 0.04686 0.04814 0.05156 0.08369 0.09002 0.09699 0.10397 0.11381 0.12528 0.13101 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2.899677 1.104092 6.717806 7.976488 6.782152 7.087944 8.230952 7.139538 5.635419 6.951072 3.402741 1.791723 0.000000 3.155702 8.429745 5.231448 5.485971 4.854321 3.216755 6.344014 7.206862 6.852754 7.285188 4.288420 4.488320 2.159979 2.895154 1.104032 6.717481 8.239388 7.124094 6.518809 7.938910 6.801048 6.439155 7.564136 3.411939 1.791871 1.772921 0.000000 7.768778 0.990768 5.317327 5.657208 4.926132 6.645579 4.103180 2.672775 5.129832 2.021223 5.461169 5.603991 7.110809 6.586519 8.435036 4.262119 2.498171 3.015323 6.105591 5.030107 5.365964 2.873412 2.437394 7.274571 8.834581 8.482284 9.222814 0.000000 0.6305303 0.2763206 0.2394032 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 33492 LenC2= 6261 LenP2D= 21059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.58D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -698.066828495252 -697.780772189913 0.286056305339 -698.322573578506 -0.541801388593 -698.417462494160 -0.094888915653 -698.457484465856 -0.040021971696 -698.463840205274 -0.006355739418 -698.464338630758 -0.000498425484 -698.464411284534 -0.000072653776 -698.464416739191 -0.000005454657 -698.464417408726 -0.000000669535 -698.464417597544 -0.000000188818 -698.464417616876 -0.000000019333 -698.464417618715 -0.000000001838 -698.464417618978 -0.000000000264 -698.464417619004 -0.000000000025 -698.464417618999 0.000000000005 -698.464417619 16 6.869620232517e+02 -3.665427944504e+03 1.260738614784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 402653184 MDV= 278452087 LenX= 278452087 LenY= 278420317 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.00943102e+00 -1.03096903e+00 -1.62953476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012061798 0.020553513 -0.000589526 -0.004338012 0.014653662 0.023102861 -0.027784702 0.069427749 -0.022860812 -0.036041724 -0.057482549 0.001262894 0.007686268 -0.009306236 0.005220963 -0.006821250 0.018014018 -0.006357896 0.001360711 -0.003178847 -0.002470716 0.003979478 0.007277525 0.002704984 0.002483074 0.007356263 -0.009929835 0.004704571 -0.001560135 0.000359381 0.016369294 -0.066502509 0.018977409 0.038923222 0.037909528 0.004097758 -0.004909354 -0.019534598 0.002618246 -0.010222259 -0.003418303 -0.002701302 0.017550255 0.005076846 0.004751884 0.008447045 0.012455898 0.001559883 -0.002155263 -0.004756949 -0.001006196 -0.000719772 -0.007361091 0.000459071 0.003316639 -0.004898054 -0.002328185 -0.006338371 -0.002877043 0.000064986 -0.000923226 -0.001002094 0.001645246 0.000529051 -0.003811423 -0.005815169 0.003497527 -0.006264135 -0.004560760 -0.004162903 0.002792110 -0.001955951 -0.003591836 -0.004998131 -0.000074830 -0.000868569 -0.000017951 -0.001124479 -0.001288073 0.000345294 0.000214805 -0.010743621 0.001107642 -0.005264711 0.069427749 0.016392117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.479136400208 -698.479142679471 -0.000006279263 -698.479142486409 0.000000193061 -698.479142733827 -0.000000247417 -698.479142749402 -0.000000015576 -698.479142751935 -0.000000002533 -698.479142752342 -0.000000000407 -698.479142752395 -0.000000000053 -698.479142752379 0.000000000015 -698.479142752 9 6.864092051202e+02 -3.650413360214e+03 1.253505455366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 402653184 MDV= 278452087 LenX= 278452087 LenY= 278420317 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= 15753 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 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 -18.762245 -18.753959 -18.753710 -14.082808 -14.071131 -10.059471 -10.029896 -10.007089 -9.974352 -9.953263 -9.939740 -9.938180 -9.897840 -9.888518 -1.000760 -0.966881 -0.919637 -0.913647 -0.871001 -0.791778 -0.737018 -0.728702 -0.682480 -0.656949 -0.618788 -0.611521 -0.573886 -0.552538 -0.534363 -0.505573 -0.452285 -0.450224 -0.436813 -0.422475 -0.416415 -0.400112 -0.395761 -0.394415 -0.389892 -0.378689 -0.369544 -0.365181 -0.359183 -0.337793 -0.335837 -0.324781 -0.313658 -0.306798 -0.283962 -0.270834 -0.264429 -0.246243 -0.243233 -0.223091 -0.217223 -0.213207 -0.088457 -0.058703 -0.049929 0.027109 0.038234 0.041775 0.042977 0.044682 0.046006 0.083100 0.087909 0.090957 0.102187 0.108884 0.120058 0.127955 0.134183 0.144906 0.149365 0.154480 0.155616 0.166469 0.168466 0.172675 0.188625 0.193048 0.202306 0.217892 0.223090 0.226064 0.228965 0.234904 0.241608 0.257528 0.269515 0.273085 0.284813 0.294226 0.297858 0.316887 0.327625 0.331901 0.343953 0.350134 0.368416 0.371764 0.379036 0.385034 0.403152 0.407666 0.411088 0.423265 0.438806 0.452651 0.458438 0.474950 0.482236 0.488882 0.493414 0.506610 0.514912 0.536104 0.546727 0.606713 0.618139 0.624517 0.643314 0.674914 0.699643 0.724282 0.767041 0.780735 0.783316 0.798300 0.814156 0.828936 0.843445 0.854767 0.875188 0.900123 0.907413 0.931777 0.955157 0.962900 0.991083 1.017116 1.032284 1.036609 1.054480 1.063959 1.083171 1.090567 1.102079 1.147399 1.149796 1.176082 1.198093 1.220162 1.242961 1.274039 1.360206 1.393189 1.507835 1.641671 1.705487 1.739862 7.993580 22.295735 22.383820 22.480783 22.533571 22.583697 22.593636 22.634465 22.654774 22.681912 31.438438 31.496028 41.489551 41.540803 41.573800 29.117477 29.118985 29.116594 22.043868 22.045047 15.958518 15.956852 15.956613 15.954654 15.959725 15.959955 15.955308 15.956412 15.956214 2.235445 2.540075 2.542685 2.199845 2.136058 1.139247 1.454049 1.315913 1.488469 1.517467 1.846287 1.633800 1.577387 1.467661 1.465151 1.525920 1.215006 1.201941 1.526223 1.613802 1.085877 1.283372 1.565660 1.368580 1.358662 1.641535 1.570596 1.973104 1.430632 1.225356 1.351013 1.432023 1.377106 1.282471 1.110622 2.011066 0.794612 2.322208 2.118163 2.417363 1.562337 2.223592 1.892214 1.498723 2.209159 1.000339 1.729910 1.488116 0.447152 0.466749 1.103259 1.544833 1.914463 1.288994 1.584916 1.549285 1.343727 1.050745 1.660537 1.364391 1.069919 1.403987 1.513432 1.422364 1.344182 1.496587 1.234718 1.406800 1.639142 1.439590 1.585845 1.461511 1.461338 1.417556 1.606258 1.212776 1.304015 1.719377 1.969909 1.828032 1.585182 2.063427 1.737974 1.552739 1.994833 2.173243 1.529898 1.622217 1.572983 1.897844 2.153903 2.405534 2.082154 2.344665 1.797662 1.243215 2.791234 1.891941 1.811416 1.882552 3.213213 2.236194 2.904312 1.905932 1.850684 2.186333 2.148196 2.168566 2.341548 2.435960 2.373277 2.454694 2.605671 2.645318 2.877461 2.615056 2.800576 2.830226 2.852877 2.914368 3.084166 2.870526 2.674657 2.830733 2.892458 3.010113 2.914960 2.665118 2.858461 2.593072 2.716561 2.903765 2.698701 2.895444 2.729965 2.701016 2.600525 2.750644 2.738053 2.795521 2.751155 2.848206 3.374058 3.464900 3.943284 4.775160 5.071854 5.250481 3.528342 57.403419 57.398299 57.412374 57.407292 57.405376 57.384638 57.391067 57.374752 57.379342 80.074163 80.073003 105.851063 105.843503 105.842482 6.864092051202D+02 PT2629.200S 2017-10-23T14:59:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O N N C C C C C C C C C H H H H H H H H H H H H H 0.063532 -0.423332 -0.199878 -0.227978 -0.273727 -0.453040 0.015214 -0.440462 -0.745562 -0.328750 0.418432 0.159528 0.458487 -0.524634 -0.803669 0.245123 0.196360 0.279117 0.223520 0.221292 0.272965 0.218040 0.192951 0.342968 0.227889 0.277997 0.276932 0.330687 0.00000 -10.05947 -10.02990 -10.00709 -9.97435 -9.95326 -9.93974 -9.93818 -9.89784 -9.88852 -1.00076 -0.96688 -0.91964 -0.91365 -0.87100 -0.79178 -0.73702 -0.72870 -0.68248 -0.65695 -0.61879 -0.61152 -0.57389 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-0.07973 0.03770 0.11062 -0.13247 -0.05835 0.22518 0.08082 0.11680 0.19638 0.13911 0.08021 0.20614 0.18193 0.01106 -0.04061 -0.11052 -0.15302 0.16009 0.02703 0.01749 0.05978 -0.03150 -0.30381 -0.41717 -0.01758 0.10511 0.09328 0.06540 0.04655 -0.01340 -0.33369 0.05501 -0.04473 0.14314 -0.00449 0.14064 0.11562 0.07393 -0.16372 0.03266 -0.07900 0.12415 0.00434 0.00645 0.06417 -0.15572 -0.96554 1.00367 0.98834 0.94130 0.27404 0.29065 -0.35107 0.57742 -0.06160 0.32178 -0.11431 -0.04295 -0.01488 -0.33672 -0.14536 -0.15998 -0.00248 -0.05954 -0.18848 -0.03925 0.21917 -0.13633 0.24732 -0.28351 -0.06412 -0.12674 -0.14902 0.09203 -0.17911 0.37048 0.04634 0.01744 -0.01217 -0.00143 -0.01750 -0.00159 0.01086 -0.00012 -0.01517 0.02751 0.00142 0.00315 0.01302 -0.02700 0.00942 0.00307 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21432 0.79423 1.25490 1.03677 1.36352 0.41838 0.25158 0.53906 0.02774 0.01568 0.02429 1.13238 0.85947 0.94913 0.90543 0.97990 1.26067 1.18983 0.20728 0.48569 0.46318 1.13252 0.85914 0.97316 0.87303 1.23968 1.10018 1.03666 0.38162 0.27171 0.36584 1.13252 0.85918 0.97263 0.85910 1.21548 1.06902 1.09651 0.38698 0.26701 0.40358 1.15929 0.83091 0.82445 0.75669 0.98931 0.95723 1.11193 0.18895 0.03893 0.40872 1.15914 0.83112 0.82808 0.73120 0.99186 0.99635 1.14066 0.15062 0.16940 0.43049 1.17440 0.81409 0.73453 0.56632 0.72200 0.97184 0.88124 0.02327 0.09735 0.01581 1.17428 0.81420 0.72604 0.63105 0.88443 0.92828 0.85791 0.16743 0.19076 0.04725 1.17422 0.81432 0.72343 0.70992 0.92340 0.94554 0.84820 0.21254 0.23515 0.12411 1.17441 0.81424 0.74173 0.61147 0.85128 0.88687 0.84090 0.16311 0.14300 0.09000 1.17450 0.81402 0.78944 0.18963 0.88832 0.82954 0.78313 -0.04652 0.04916 0.13172 1.17443 0.81438 0.79083 0.14086 0.83973 0.86843 0.80013 0.14694 0.10149 0.16226 1.17444 0.81404 0.76845 0.27946 0.89254 0.85592 0.79557 -0.04277 -0.10236 0.13636 1.17432 0.81399 0.71635 0.82612 0.86457 0.81929 0.90230 0.07663 0.00469 0.27872 1.17416 0.81431 0.72374 0.72908 0.86381 0.94318 0.93736 0.13271 0.22993 0.22505 0.51027 0.24178 0.51173 0.29957 0.50779 0.21692 0.50963 0.27099 0.50961 0.27491 0.50641 0.22563 0.51771 0.26152 0.51429 0.29391 0.48582 0.16662 0.51017 0.26959 0.50230 0.21940 0.50241 0.22044 0.49128 0.18025 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H 0.059528 -0.432959 -0.233522 -0.262003 -0.266421 -0.428939 -0.000840 -0.421613 -0.710823 -0.317022 0.397056 0.160512 0.428372 -0.476999 -0.773347 0.247959 0.188695 0.275288 0.219373 0.215480 0.267962 0.220764 0.191799 0.347552 0.220245 0.278295 0.277143 0.328464 0.00000 1.16693572e+00 -1.23521409e+00 -1.38460958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9661 -3.1396 -0.3519 4.3334 -74.4032 -112.4815 -103.9508 -5.2153 10.9038 -2.1443 22.5419 -15.5363 -7.0056 -5.2153 10.9038 -2.1443 -76.6110 -58.8817 -26.0575 3.3083 -44.2806 1.3444 0.6941 -35.3938 8.2067 2.8995 -2636.8122 -1413.1603 -856.7862 -227.1138 15.4050 -217.0034 7.5561 68.8285 -0.4513 -704.7483 -705.6644 -367.0348 -26.9012 15.3371 -47.7288 0 -698.4791428 5.887E-9 1.752E-5 16.7593842,-11.5508864,-5.2084977,-3.877428,8.1067417,-1.5941996 C01 [X(C9H13Br1N2O3)] 1.1669357 -1.2352141 -0.138461 @ -0.000003130 -0.000008962 0.000000783 -0.000010294 0.000005516 -0.000014032 0.000004165 -0.000012468 0.000005544 -0.000014016 -0.000045688 0.000006888 -0.000011330 -0.000058116 0.000000277 0.000022287 -0.000026643 0.000019384 0.000011233 -0.000003522 0.000003673 0.000002731 0.000006883 0.000001553 -0.000004729 0.000004931 0.000001197 -0.000002130 -0.000012559 -0.000002143 0.000033014 0.000013338 0.000013450 -0.000011946 0.000111935 -0.000027050 0.000000144 -0.000000995 0.000000933 -0.000021478 0.000031038 -0.000018545 0.000004084 -0.000005351 -0.000000104 -0.000003557 -0.000004384 0.000000317 0.000002219 -0.000002612 0.000001214 0.000000223 -0.000001557 -0.000000833 0.000000168 0.000001943 -0.000003144 0.000006326 -0.000004654 -0.000002845 0.000001280 -0.000004789 -0.000000808 -0.000005617 0.000004057 0.000002969 -0.000000983 0.000005859 -0.000003203 -0.000005515 0.000001684 -0.000001381 0.000001028 0.000004807 -0.000001809 -0.000003433 -0.000000452 0.000004479 -0.000002557 0.000002729 0.000002527 0.000011812 -0.000001967 0.000010708 264.01189999999986 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000190243 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.01189999999986 0 1 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2136.inp" -scrdir="/scratch/" chk=000190243-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190243 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000160 0.000049 0.026407 0.008965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.167313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.0195983965 177 407 177 56 56 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 0 264.01189999999986 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.005367 0.000000 3.131277 4.811636 0.000000 6.056283 5.243987 4.722997 0.000000 4.229164 4.420178 2.352977 2.370823 0.000000 4.182316 5.962878 4.081668 2.321132 2.375965 0.000000 5.454985 3.884481 2.834958 2.820358 1.511838 3.752897 0.000000 5.837479 2.501281 3.049396 3.884586 2.533870 4.705340 1.549755 0.000000 5.802097 5.079240 3.022946 3.885900 2.520069 4.685561 1.543190 2.581407 0.000000 6.174586 1.471456 3.936262 3.807552 3.045241 4.624477 2.578755 1.540576 3.956203 0.000000 2.910582 4.855787 1.261786 3.693373 1.440513 2.820268 2.545542 3.138696 3.111709 3.727659 0.000000 4.794386 5.057361 3.659273 1.263380 1.411701 1.408881 2.484691 3.554303 3.543511 3.618230 2.524538 0.000000 2.893195 6.347286 3.663928 3.624224 2.819106 1.394287 4.330584 5.125638 5.098026 5.145909 2.500941 2.494802 0.000000 1.934689 5.852972 2.419768 4.121609 2.451463 2.374207 3.853614 4.481237 4.449807 4.758151 1.471571 2.860044 1.379661 0.000000 3.267182 7.612157 4.983391 4.788426 4.322372 2.475238 5.832131 6.596235 6.567640 6.487708 3.920139 3.821886 1.508142 2.565663 0.000000 6.275367 4.127630 3.888822 2.202872 2.067839 3.804098 1.105288 2.169288 2.165466 2.766296 3.396131 2.400287 4.692618 4.517112 6.134769 0.000000 6.857596 2.748365 3.916536 4.507872 3.458560 5.656636 2.145143 1.110333 2.742338 2.173976 4.138075 4.401619 6.166604 5.529675 7.651336 2.487158 0.000000 5.300288 2.751667 2.422424 4.668591 2.839039 5.035559 2.195685 1.102386 2.853007 2.178985 2.904606 4.081366 5.159122 4.261008 6.594531 3.091820 1.784187 0.000000 5.885237 6.007985 3.525071 3.733369 2.731652 4.482766 2.192648 3.537025 1.104592 4.764618 3.372272 3.450607 4.953578 4.481261 6.338988 2.509422 3.757004 3.858537 0.000000 6.861961 5.192817 3.955328 4.478734 3.462829 5.628237 2.170983 2.831705 1.105160 4.228965 4.151716 4.380186 6.146074 5.525409 7.624647 2.477722 2.535645 3.222760 1.785721 0.000000 5.302245 5.268170 2.418708 4.694659 2.859081 5.057311 2.199199 2.842440 1.100811 4.303216 2.914423 4.105011 5.176063 4.271425 6.611922 3.094208 3.090325 2.671902 1.795603 1.792909 0.000000 5.386113 2.039523 3.634023 3.682898 2.784617 3.972505 2.899673 2.191551 4.341851 1.103043 3.244933 3.247468 4.344893 4.015926 5.594349 3.200851 3.097669 2.513967 5.036365 4.848366 4.581730 0.000000 6.879635 2.137455 4.733893 3.331991 3.322022 4.619513 2.787381 2.192234 4.213831 1.112063 4.323927 3.516270 5.411061 5.273904 6.716664 2.513878 2.553163 3.103201 4.881001 4.380610 4.802108 1.794923 0.000000 4.994363 6.598204 5.102672 2.472955 3.279282 1.022161 4.531427 5.501069 5.484793 5.269738 3.841703 2.051254 2.102153 3.306035 2.631953 4.377797 6.400382 5.934725 5.191986 6.363792 5.958973 4.630882 5.089843 0.000000 4.366073 8.026068 5.828850 4.691356 4.778868 2.557157 6.245152 7.083902 7.055968 6.854470 4.671729 3.963940 2.172599 3.462245 1.103480 6.361214 8.103485 7.232216 6.749928 8.066467 7.250054 5.989557 6.913424 2.264276 0.000000 3.167974 7.593015 5.234613 5.477718 4.851169 3.210874 6.343882 6.882702 7.179525 6.628973 4.289644 4.482272 2.159529 2.899677 1.104092 6.717806 7.976487 6.782152 7.087944 8.230953 7.139538 5.635419 6.951072 3.402740 1.791723 0.000000 3.155701 8.429745 5.231447 5.485970 4.854320 3.216755 6.344014 7.206862 6.852753 7.285187 4.288419 4.488320 2.159979 2.895153 1.104032 6.717481 8.239387 7.124094 6.518809 7.938910 6.801047 6.439154 7.564135 3.411939 1.791872 1.772921 0.000000 7.768778 0.990768 5.317327 5.657208 4.926132 6.645579 4.103180 2.672775 5.129832 2.021224 5.461168 5.603991 7.110808 6.586519 8.435036 4.262119 2.498171 3.015323 6.105591 5.030107 5.365964 2.873412 2.437394 7.274571 8.834581 8.482285 9.222813 0.000000 C9H13BrN2O3 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 0 264.01189999999986 AuxInfo=1/0/N:9,15,8,10,7,13,14,11,12,1,6,5,2,3,4/CRV:6.3,7.3,8.3,9.3,14.1,15.1/rA:28BrOO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2s8;s3s5;s4s5s6;s6;s1s11s13;s13;s7;s8;s8;s9;s9;s9;s10;s10;s6;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6305304 0.2763206 0.2394032 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= 6670 NPrTT= 33492 LenC2= 6261 LenP2D= 21059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.58D-03 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -698.075780275471 -697.301511329454 0.774268946017 -698.027045624462 -0.725534295008 -698.415362557235 -0.388316932773 -698.437439267183 -0.022076709948 -698.476159462287 -0.038720195104 -698.478604005544 -0.002444543257 -698.479072707649 -0.000468702105 -698.479165001003 -0.000092293355 -698.479177111638 -0.000012110635 -698.479178416124 -0.000001304486 -698.479178619544 -0.000000203420 -698.479178632937 -0.000000013393 -698.479178634709 -0.000000001772 -698.479178634863 -0.000000000153 -698.479178634873 -0.000000000010 -698.479178635 16 6.864090142890e+02 -3.650413014022e+03 1.253505222701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021177. IVT= 115009 IEndB= 115009 NGot= 939524096 MDV= 815322707 LenX= 815322707 LenY= 815290937 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= 15753 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126914625. 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= 15753 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= 7.79D-15 1.15D-09 XBig12= 3.54D+02 1.33D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.79D-15 1.15D-09 XBig12= 1.84D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 7.79D-15 1.15D-09 XBig12= 7.12D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 7.79D-15 1.15D-09 XBig12= 2.61D-04 2.09D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.15D-09 XBig12= 3.64D-08 2.62D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.15D-09 XBig12= 4.91D-12 4.90D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.15D-09 XBig12= 1.42D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.689 -6.729 148.515 -12.989 -9.891 94.868 261.062 -36.547 335.790 -24.028 -33.021 143.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.800S 2017-10-23T15:05:52.000+02:00 -18.76226 -18.75396 -18.75372 -14.08282 -14.07113 -10.05948 -10.02991 -10.00710 -9.97436 -9.95326 -9.93974 -9.93818 -9.89784 -9.88851 -1.00077 -0.96689 -0.91964 -0.91365 -0.87100 -0.79178 -0.73702 -0.72870 -0.68248 -0.65695 -0.61879 -0.61152 -0.57389 -0.55254 -0.53437 -0.50558 -0.45229 -0.45023 -0.43681 -0.42248 -0.41642 -0.40011 -0.39576 -0.39442 -0.38989 -0.37869 -0.36955 -0.36518 -0.35918 -0.33779 -0.33584 -0.32478 -0.31366 -0.30680 -0.28396 -0.27083 -0.26443 -0.24625 -0.24324 -0.22310 -0.21723 -0.21321 -0.08847 -0.05871 -0.04993 0.02711 0.03824 0.04177 0.04299 0.04472 0.04602 0.08309 0.08791 0.09094 0.10219 0.10887 0.12005 0.12795 0.13417 0.14490 0.14936 0.15448 0.15561 0.16646 0.16846 0.17266 0.18862 0.19302 0.20230 0.21784 0.22309 0.22602 0.22890 0.23490 0.24157 0.25751 0.26950 0.27299 0.28478 0.29421 0.29785 0.31685 0.32758 0.33188 0.34391 0.35013 0.36840 0.37176 0.37898 0.38501 0.40312 0.40766 0.41108 0.42324 0.43878 0.45266 0.45843 0.47495 0.48222 0.48891 0.49341 0.50659 0.51490 0.53611 0.54672 0.60674 0.61813 0.62449 0.64333 0.67491 0.69962 0.72433 0.76704 0.78072 0.78330 0.79828 0.81414 0.82893 0.84345 0.85475 0.87517 0.90012 0.90739 0.93174 0.95516 0.96285 0.99108 1.01711 1.03227 1.03661 1.05446 1.06392 1.08315 1.09056 1.10206 1.14738 1.14979 1.17607 1.19810 1.22011 1.24295 1.27400 1.36017 1.39315 1.50782 1.64166 1.70547 1.73985 7.99360 22.29573 22.38381 22.48078 22.53356 22.58370 22.59363 22.63447 22.65478 22.68190 31.43843 31.49603 41.48954 41.54079 41.57379 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H 0.059558 -0.432952 -0.233489 -0.261913 -0.266293 -0.428814 -0.000938 -0.421540 -0.710807 -0.317082 0.396894 0.160265 0.428315 -0.476935 -0.773348 0.247973 0.188691 0.275298 0.219380 0.215480 0.267967 0.220773 0.191823 0.347542 0.220239 0.278297 0.277154 0.328462 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 Br O O O N N C C C C C C C C C 0.059558 -0.104490 -0.233489 -0.261913 -0.266293 -0.081272 0.247035 0.042449 -0.007980 0.095514 0.396894 0.160265 0.428315 -0.476935 0.002342 0.00000 7.05615053e-01 1.53843332e+00 2.04018522e-01 1.65689215e+02 -6.72856171e+00 1.48514682e+02 -1.29893441e+01 -9.89062448e+00 9.48682107e+01 -7.9395 -2.3178 0.0003 0.0003 0.0004 8.6051 27.4845 45.6949 68.7533 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 27.4114 45.6619 68.7504 74.1569 84.1388 88.0383 142.7925 161.6241 177.4292 207.4376 222.0637 222.8821 261.6772 270.3953 280.8182 318.0565 338.2801 350.1414 402.2403 446.1129 492.1836 503.6354 559.6890 566.9027 616.0632 631.9158 645.7889 722.5932 744.1376 750.9858 810.5213 909.0890 950.1018 975.3790 987.7140 1019.4171 1039.2022 1045.2737 1053.3157 1075.0080 1089.7910 1134.1868 1140.1492 1162.1988 1198.5738 1262.6297 1272.0844 1290.2907 1337.0900 1350.0780 1353.3001 1383.2546 1389.2263 1391.1098 1405.9683 1445.2477 1450.2075 1464.5168 1466.2054 1478.2778 1482.7792 1491.7036 1589.0036 1622.7846 1649.1637 2951.9836 2977.8692 2994.0924 2994.8485 3033.2772 3066.9226 3082.8975 3085.0794 3089.2738 3097.3201 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