Gaussian 09 GINC-KIMIK2064 CBGUSER 000186167 EM64L-G09RevD.01 9-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 340.06479999999976 0 1 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24079.inp" -scrdir="/scratch/" chk=000186167.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 000186167 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 10 12 13 13 14 14 15 16 16 17 17 17 18 18 20 20 21 19 12 32 11 7 7 8 11 22 15 9 13 14 17 11 12 16 15 18 23 19 24 20 21 25 26 27 28 19 29 21 30 31 1.9093 1.3255 1.0622 1.2385 1.2241 1.213 1.4381 1.395 1.0234 1.4705 1.4214 1.404 1.4001 1.4945 1.4796 1.4302 1.4012 1.4255 1.3965 1.0976 1.3965 1.0923 1.4013 1.3944 1.0945 1.1016 1.0989 1.0997 1.394 1.0921 1.3962 1.1002 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 12 8 8 11 4 4 5 6 6 9 8 8 14 11 11 12 3 3 6 2 2 10 8 8 18 9 9 19 7 7 12 10 10 21 9 9 9 26 26 27 13 13 19 1 1 14 15 15 21 16 16 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 11 22 22 5 15 15 9 13 13 14 17 17 12 16 16 6 10 10 10 15 15 18 23 23 19 24 24 12 20 20 21 25 25 26 27 28 27 28 28 19 29 29 14 18 18 21 30 30 20 31 31 113.5936 125.7648 115.598 118.6102 125.1056 116.2524 118.642 118.3462 121.3506 120.2966 118.7047 122.0837 119.2114 117.4077 124.0911 118.501 121.3056 120.4377 118.2567 123.8703 116.4858 119.6439 120.2773 120.4779 119.2429 120.1586 119.6496 120.1914 121.2542 118.9646 119.7811 121.6095 119.7317 118.6588 112.025 111.9246 111.7906 105.9824 105.8687 108.8977 119.2095 119.7055 121.085 119.1882 119.4607 121.3511 120.3673 118.9054 120.7273 120.0961 120.1856 119.7183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 32 32 11 11 22 22 8 8 22 22 4 4 5 5 6 6 13 13 6 6 9 9 8 8 17 17 8 8 8 14 14 14 12 12 16 16 11 11 16 16 11 11 12 12 2 2 10 10 8 8 23 23 9 9 24 24 7 7 12 12 10 10 25 25 13 13 29 29 15 15 30 30 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 12 12 8 8 8 8 11 11 11 11 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 10 15 9 13 9 13 3 10 3 10 12 20 12 20 14 17 14 17 18 23 18 23 19 24 19 24 26 27 28 26 27 28 3 6 3 6 2 15 2 15 21 25 21 25 7 20 7 20 19 29 19 29 1 18 1 18 21 30 21 30 20 31 20 31 1 14 1 14 16 31 16 31 -0.283 179.7008 -164.5379 16.3903 13.5378 -165.534 -1.0513 178.9637 -179.0745 0.9405 -179.9145 0.0039 0.1023 -179.9793 -178.5658 1.6362 0.5162 -179.2819 178.783 -1.718 -0.2709 179.2282 -0.3566 179.8472 179.4474 -0.3488 176.126 -64.9925 57.4808 -3.6711 115.2104 -122.3162 1.6486 -178.3662 -178.1633 1.8218 -0.2327 179.784 179.5901 -0.3932 -179.9226 0.1341 0.2673 -179.676 0.2149 -179.7029 -179.8006 0.2817 -0.1383 179.864 -179.6435 0.3589 -179.9803 -0.0499 -0.1852 179.7452 -179.9541 0.011 -0.0344 179.9307 -0.0224 -179.9789 179.9215 -0.035 -179.7678 0.302 0.2298 -179.7004 -0.0977 179.8591 179.9378 -0.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9238 LenP2D= 29808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.24D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00309 0.00736 0.00807 0.01462 0.01497 0.01565 0.01606 0.01686 0.01736 0.01889 0.01920 0.01943 0.02035 0.02072 0.02100 0.02105 0.02111 0.02128 0.02145 0.02150 0.02155 0.02158 0.02179 0.04172 0.07054 0.07282 0.09516 0.11478 0.15141 0.15907 0.15992 0.16000 0.16001 0.16009 0.16012 0.16039 0.16140 0.16177 0.18124 0.20998 0.21417 0.22211 0.22384 0.22957 0.23649 0.24395 0.24792 0.24966 0.25001 0.25066 0.25213 0.25537 0.25751 0.30820 0.32948 0.33321 0.33433 0.33575 0.33719 0.33911 0.34170 0.34303 0.34565 0.34780 0.34836 0.35421 0.36494 0.37452 0.38448 0.40404 0.41176 0.41600 0.43586 0.43859 0.44057 0.44771 0.45375 0.45730 0.45835 0.46311 0.47440 0.49572 0.50699 0.54100 0.65953 0.76765 0.84156 0.91538 0.96635 RFO step: Lambda=-9.81442842D-08. 1 2 3 0.00110346 0.00000120 0.00000000 0.00000123 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.70609 2.56362 1.98725 2.45093 2.45605 2.42713 2.69796 2.60409 1.92781 2.80869 2.70557 2.68114 2.66940 2.87333 2.82124 2.74784 2.67709 2.71272 2.66499 2.06019 2.66398 2.06731 2.66426 2.65809 2.07313 2.08164 2.09535 2.09564 2.65927 2.06604 2.65998 2.06559 2.06578 1.86584 2.25499 1.99859 2.02958 2.15511 2.03714 2.09094 2.03761 2.14323 2.10234 2.06895 2.12240 2.09183 2.04675 2.15229 2.08414 2.11871 2.09552 2.06895 2.10877 2.11945 2.05496 2.09684 2.08427 2.10207 2.10227 2.08438 2.09654 2.13992 2.02963 2.11363 2.12270 2.11220 2.04823 1.93132 1.95814 1.95725 1.86134 1.86160 1.88903 2.08228 2.09212 2.10879 2.07916 2.09034 2.11369 2.10580 2.05264 2.12475 2.08502 2.10085 2.09731 0.01495 -3.12737 3.12896 -0.01582 -0.00417 3.13422 -0.02146 3.12605 3.11155 -0.02413 -3.12083 0.02413 0.02149 -3.11674 3.13720 -0.00315 -0.00128 3.14156 -3.13689 0.00650 0.00139 -3.13840 0.00049 -3.14119 3.14086 -0.00083 -3.13005 -1.05352 1.07685 0.01280 2.08933 -2.06348 -0.04351 3.09225 3.09425 -0.05317 0.01249 -3.12840 -3.12543 0.01686 3.13319 -0.01939 -0.01231 3.11830 -0.00612 3.13194 3.13477 -0.01035 -0.00068 3.14139 3.13909 -0.00203 3.14102 0.00020 -0.00048 -3.14130 3.13705 -0.00111 -0.00122 -3.13939 0.00053 3.13928 -3.13047 0.00829 -3.14093 -0.00011 0.00018 3.14100 0.00638 -3.13239 -3.13879 0.00563 -0.00001 -0.00008 0.00010 0.00004 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 0.00030 0.00004 0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00040 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00008 0.00001 0.00015 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00001 -0.00006 0.00003 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00008 0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00010 0.00008 -0.00018 -0.00007 0.00002 0.00005 0.00003 -0.00007 0.00010 0.00005 -0.00012 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00015 -0.00011 -0.00004 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0.00000 -0.00003 0.00003 -0.00003 -0.00004 0.00006 -0.00003 0.00010 -0.00006 0.00006 0.00001 -0.00007 -0.00001 0.00010 -0.00010 0.00001 -0.00002 0.00001 -0.00008 0.00009 -0.00001 -0.00005 -0.00002 0.00007 0.00003 -0.00003 0.00000 0.00009 -0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00006 0.00008 -0.00013 0.00000 0.00006 -0.00006 0.00039 0.00018 -0.00036 -0.00032 -0.00006 -0.00002 -0.00063 -0.00037 -0.00093 -0.00068 0.00123 0.00127 0.00126 0.00130 0.00003 -0.00003 -0.00001 -0.00007 -0.00001 0.00009 0.00003 0.00013 -0.00003 -0.00003 0.00003 0.00004 -0.00069 -0.00057 -0.00065 -0.00076 -0.00064 -0.00071 -0.00122 -0.00147 -0.00116 -0.00141 0.00032 0.00053 0.00027 0.00048 -0.00043 -0.00067 -0.00038 -0.00061 -0.00001 -0.00005 -0.00022 -0.00026 -0.00001 0.00000 -0.00011 -0.00010 0.00006 0.00005 0.00005 0.00004 -0.00011 -0.00005 -0.00007 -0.00001 0.00004 -0.00001 0.00027 0.00022 -0.00004 -0.00003 -0.00005 -0.00004 0.00019 0.00024 0.00013 0.00018 -0.00008 -0.00019 0.00037 0.00007 0.00010 -0.00002 0.00000 0.00002 -0.00001 -0.00021 0.00004 -0.00001 0.00001 -0.00006 -0.00003 0.00018 0.00003 0.00021 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00006 0.00008 0.00002 -0.00002 0.00002 0.00000 0.00014 -0.00006 0.00005 0.00001 0.00000 0.00010 -0.00009 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00011 0.00000 0.00011 -0.00005 0.00013 -0.00008 0.00001 0.00001 -0.00003 -0.00003 0.00010 -0.00007 0.00003 -0.00004 0.00000 0.00002 0.00017 -0.00019 -0.00012 0.00000 0.00012 0.00006 -0.00010 0.00011 0.00014 -0.00018 -0.00003 0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00006 0.00021 -0.00004 -0.00017 0.00002 0.00004 -0.00006 -0.00005 -0.00023 0.00042 0.00061 0.00028 0.00047 0.00001 -0.00015 0.00015 -0.00001 0.00110 0.00105 0.00107 0.00102 0.00036 0.00009 0.00017 -0.00010 -0.00031 -0.00035 -0.00011 -0.00015 -0.00012 -0.00005 0.00015 0.00022 -0.00277 -0.00262 -0.00265 -0.00305 -0.00289 -0.00293 0.00033 0.00049 0.00044 0.00060 -0.00015 0.00001 -0.00026 -0.00009 -0.00008 0.00009 0.00004 0.00020 0.00022 0.00027 0.00005 0.00010 -0.00001 -0.00005 0.00003 -0.00001 0.00010 0.00000 0.00003 -0.00006 -0.00001 -0.00007 -0.00005 -0.00011 0.00002 0.00007 -0.00014 -0.00009 -0.00004 0.00006 0.00000 0.00010 -0.00001 -0.00006 0.00006 0.00001 3.70601 2.56342 1.98762 2.45100 2.45615 2.42711 2.69796 2.60412 1.92780 2.80849 2.70561 2.68113 2.66941 2.87327 2.82121 2.74801 2.67713 2.71293 2.66498 2.06017 2.66400 2.06734 2.66425 2.65810 2.07313 2.08168 2.09536 2.09570 2.65935 2.06606 2.65997 2.06561 2.06578 1.86597 2.25493 1.99864 2.02959 2.15511 2.03723 2.09084 2.03762 2.14319 2.10237 2.06894 2.12239 2.09186 2.04664 2.15229 2.08425 2.11866 2.09565 2.06887 2.10879 2.11946 2.05494 2.09681 2.08437 2.10200 2.10230 2.08434 2.09654 2.13994 2.02980 2.11344 2.12258 2.11220 2.04836 1.93138 1.95804 1.95735 1.86148 1.86143 1.88900 2.08232 2.09209 2.10878 2.07921 2.09035 2.11363 2.10600 2.05260 2.12458 2.08504 2.10089 2.09725 0.01489 -3.12760 3.12938 -0.01521 -0.00390 3.13470 -0.02145 3.12590 3.11170 -0.02413 -3.11973 0.02519 0.02256 -3.11571 3.13756 -0.00306 -0.00111 3.14146 -3.13720 0.00615 0.00128 -3.13855 0.00037 -3.14124 3.14101 -0.00061 -3.13282 -1.05614 1.07420 0.00976 2.08644 -2.06641 -0.04318 3.09274 3.09469 -0.05258 0.01234 -3.12839 -3.12569 0.01677 3.13311 -0.01930 -0.01228 3.11850 -0.00590 3.13221 3.13482 -0.01025 -0.00069 3.14134 3.13912 -0.00204 3.14112 0.00021 -0.00044 -3.14136 3.13705 -0.00118 -0.00128 -3.13950 0.00054 3.13935 -3.13061 0.00819 -3.14096 -0.00005 0.00019 3.14110 0.00637 -3.13244 -3.13873 0.00564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000020 0.007744 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489254e-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 R29 R30 R31 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 10 12 13 13 14 14 15 16 16 17 17 17 18 18 20 20 21 19 12 32 11 7 7 8 11 22 15 9 13 14 17 11 12 16 15 18 23 19 24 20 21 25 26 27 28 19 29 21 30 31 1.9612 1.3566 1.0516 1.297 1.2997 1.2844 1.4277 1.378 1.0202 1.4863 1.4317 1.4188 1.4126 1.5205 1.4929 1.4541 1.4167 1.4355 1.4102 1.0902 1.4097 1.094 1.4099 1.4066 1.0971 1.1016 1.1088 1.109 1.4072 1.0933 1.4076 1.0931 1.0932 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 12 8 8 11 4 4 5 6 6 9 8 8 14 11 11 12 3 3 6 2 2 10 8 8 18 9 9 19 7 7 12 10 10 21 9 9 9 26 26 27 13 13 19 1 1 14 15 15 21 16 16 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 11 22 22 5 15 15 9 13 13 14 17 17 12 16 16 6 10 10 10 15 15 18 23 23 19 24 24 12 20 20 21 25 25 26 27 28 27 28 28 19 29 29 14 18 18 21 30 30 20 31 31 106.9046 129.2012 114.5105 116.2866 123.4787 116.7195 119.8018 116.7466 122.7979 120.4553 118.5424 121.6048 119.8528 117.2703 123.3171 119.4123 121.393 120.0643 118.5418 120.8238 121.4355 117.7407 120.1402 119.4199 120.4399 120.4512 119.4259 120.1229 122.6084 116.2894 121.102 121.6219 121.0202 117.3551 110.6567 112.1932 112.1419 106.6468 106.662 108.2334 119.3057 119.8694 120.8248 119.1269 119.7679 121.1053 120.6534 117.6073 121.739 119.4631 120.3698 120.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 32 32 11 11 22 22 8 8 22 22 4 4 5 5 6 6 13 13 6 6 9 9 8 8 17 17 8 8 8 14 14 14 12 12 16 16 11 11 16 16 11 11 12 12 2 2 10 10 8 8 23 23 9 9 24 24 7 7 12 12 10 10 25 25 13 13 29 29 15 15 30 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 12 12 8 8 8 8 11 11 11 11 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 10 15 9 13 9 13 3 10 3 10 12 20 12 20 14 17 14 17 18 23 18 23 19 24 19 24 26 27 28 26 27 28 3 6 3 6 2 15 2 15 21 25 21 25 7 20 7 20 19 29 19 29 1 18 1 18 21 30 21 30 20 31 20 31 1 14 1 14 16 31 16 0.8563 -179.1852 179.2763 -0.9067 -0.2392 179.5779 -1.2295 179.1093 178.2788 -1.3824 -178.8104 1.3828 1.2311 -178.5758 179.7481 -0.1803 -0.0735 179.9981 -179.7308 0.3725 0.0797 -179.817 0.0281 -179.977 179.9578 -0.0473 -179.3389 -60.3624 61.6991 0.7336 119.7101 -118.2284 -2.4931 177.1727 177.2875 -3.0467 0.7158 -179.2442 -179.0738 0.9662 179.5184 -1.1109 -0.7055 178.6652 -0.3506 179.4471 179.6091 -0.5931 -0.0391 179.9882 179.8565 -0.1162 179.9674 0.0116 -0.0275 -179.9832 179.7398 -0.0637 -0.0702 -179.8737 0.0301 179.8676 -179.3627 0.4749 -179.9619 -0.0065 0.0105 179.966 0.3654 -179.4725 -179.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 340.06479999999976 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.413989 0.000000 6.892804 2.528472 0.000000 13.094124 3.999189 6.303266 0.000000 11.856788 2.443091 4.969685 2.162764 0.000000 6.131666 4.250990 2.296770 7.226471 6.483928 0.000000 11.984430 2.780483 5.140535 1.224108 1.212979 6.253523 0.000000 4.694011 5.260736 2.881149 8.559673 7.626088 1.438135 7.529190 0.000000 4.179371 6.572584 4.266707 9.650588 8.882315 2.455577 8.687285 1.421428 0.000000 8.479369 2.432137 2.362168 4.760601 4.222638 2.467722 3.825698 3.836899 4.900167 0.000000 7.058148 2.857938 1.238473 6.061777 5.135564 1.394977 5.009943 2.521753 3.761766 1.479641 0.000000 9.497534 1.325504 2.772938 3.596803 2.795765 3.751206 2.523792 5.005640 6.184990 1.430157 2.486537 0.000000 4.170122 5.284108 2.760191 8.961547 7.723612 2.478028 7.839298 1.404038 2.450588 4.470412 3.003104 5.370362 0.000000 2.862964 7.651663 5.206739 10.936634 10.030799 3.731996 9.928736 2.427428 1.400091 6.191205 4.936527 7.409775 2.802254 0.000000 10.856132 2.339727 4.197856 2.291989 2.311631 4.934891 1.470496 6.278532 7.361961 2.468614 3.800890 1.425490 6.752646 8.649809 0.000000 9.042010 3.672828 3.651040 4.923139 4.985991 2.926514 4.274062 4.359070 5.111448 1.401250 2.545015 2.433387 5.296559 6.493076 2.803878 0.000000 5.349469 7.069262 5.074231 9.642645 9.195332 2.898282 8.811873 2.551589 1.494483 5.033212 4.258281 6.423195 3.832737 2.497211 7.400173 4.839447 0.000000 2.864781 6.587705 4.078799 10.337743 9.028428 3.752779 9.201359 2.428725 2.825298 5.861763 4.394384 6.751078 1.396504 2.432987 8.141833 6.640791 4.319470 0.000000 1.909321 7.647894 5.121330 11.232957 10.085003 4.222461 10.145146 2.784697 2.423886 6.581716 5.178371 7.640161 2.406991 1.396538 8.978888 7.135688 3.784775 1.394030 0.000000 11.262478 3.623666 5.019786 2.693609 3.564057 5.150115 2.474223 6.577521 7.467422 2.828999 4.307498 2.445399 7.294912 8.829956 1.401301 2.417921 7.232580 8.686124 9.355531 0.000000 10.433655 4.138720 4.802533 4.089608 4.736166 4.320601 3.762265 5.753186 6.464356 2.440481 3.819953 2.815374 6.669193 7.855326 2.427219 1.394379 6.058982 8.024668 8.528328 1.396245 0.000000 6.621401 4.792861 3.197136 7.270184 6.828215 1.023417 6.419436 2.094617 2.588590 2.617103 2.088204 4.033463 3.353953 3.975833 5.005202 2.541402 2.470324 4.513090 4.741819 4.935294 3.886752 0.000000 5.021578 4.500500 2.070903 8.325702 6.925611 2.723837 7.161791 2.177026 3.448722 4.141729 2.708096 4.794299 1.097632 3.899832 6.207418 5.187612 4.725374 2.157000 3.399449 6.922938 6.491421 3.716437 0.000000 2.966370 8.649433 6.244989 11.804384 10.997590 4.612534 10.836869 3.420996 2.160171 7.059099 5.888007 8.331621 3.894471 1.092265 9.517983 7.213542 2.693315 3.419259 2.162769 9.593038 8.533954 4.681507 4.992015 0.000000 8.504956 4.583356 4.013852 5.987570 6.065948 2.608559 5.368107 3.936643 4.430586 2.163957 2.787013 3.430813 5.073046 5.825203 3.898165 1.094518 3.947026 6.326868 6.626396 3.400538 2.146192 1.886098 5.187511 6.442279 0.000000 5.249947 8.151988 6.115821 10.686398 10.275099 3.986649 9.878614 3.469396 2.163726 6.120542 5.346237 7.509339 4.613476 2.599636 8.462099 5.863234 1.101578 4.827024 3.993941 8.239252 7.025316 3.561263 5.594370 2.324789 4.923922 0.000000 6.005204 7.061138 5.233505 9.376013 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21287 0.79079 0.96951 1.34422 1.35801 0.18908 0.50739 0.54777 0.00928 0.02695 0.02081 1.13227 0.85942 0.94860 0.89089 1.19886 1.04163 1.22881 0.35987 0.22298 0.47680 1.13236 0.85936 0.95492 0.87452 1.31013 1.05433 1.06918 0.47788 0.19797 0.41089 1.13259 0.85895 0.97961 0.90674 1.01474 1.27874 1.06082 0.22610 0.37847 0.36496 1.13262 0.85886 0.98729 0.90175 1.38764 0.93133 1.02633 0.40210 0.16365 0.34300 1.15912 0.83113 0.81799 0.77127 0.96453 0.99342 1.16269 0.14476 0.17437 0.48460 1.15948 0.83054 0.90003 0.55218 1.00605 0.99093 0.99458 0.14905 0.09246 0.29354 1.17435 0.81399 0.75989 0.34622 0.80235 0.94075 0.84283 -0.07941 -0.07820 0.15950 1.17432 0.81393 0.75416 0.36958 0.91890 0.89085 0.79811 -0.12570 -0.07688 0.17655 1.17419 0.81389 0.74108 0.47504 0.88887 0.92116 0.85195 -0.06177 -0.22893 0.26485 1.17444 0.81394 0.78944 0.18807 0.90620 0.85866 0.75984 0.04660 0.05344 0.14922 1.17439 0.81379 0.77639 0.31360 0.95846 0.81586 0.78124 0.08590 0.04145 0.17282 1.17433 0.81402 0.75464 0.53619 0.94556 0.91571 0.77549 0.05404 0.10553 0.22588 1.17435 0.81397 0.75313 0.52838 0.92784 0.90930 0.79918 0.08030 0.12729 0.22223 1.17427 0.81391 0.75821 0.37901 0.83799 0.89818 0.87500 -0.06483 -0.11418 0.23966 1.17437 0.81395 0.75417 0.55932 0.94504 0.92586 0.74913 0.12987 0.03424 0.23429 1.17414 0.81428 0.72178 0.73561 0.94240 0.88757 0.92439 0.29614 0.15432 0.20263 1.17435 0.81403 0.75346 0.53176 0.91191 0.93284 0.78728 -0.05837 0.14960 0.20522 1.17445 0.81398 0.74728 0.66080 0.79032 0.93350 0.84089 -0.04436 0.07629 0.25461 1.17440 0.81399 0.75928 0.55750 0.97385 0.91584 0.72098 0.15276 0.07459 0.20372 1.17431 0.81413 0.74864 0.53019 0.90831 0.94926 0.78570 -0.04090 0.14361 0.23981 0.49635 0.16713 0.50206 0.18773 0.51429 0.22956 0.52127 0.28364 0.50992 0.23427 0.51161 0.25850 0.50957 0.24887 0.51277 0.23303 0.50325 0.20553 0.51562 0.24124 0.41836 0.16003 4.2106 -6.6345 -0.4413 7.8703 -173.2489 -121.0643 -131.7619 9.3565 0.3328 2.5896 -31.2239 20.9607 10.2631 9.3565 0.3328 2.5896 -59.8449 -63.3364 -1.9231 -34.0411 -117.3959 -18.4283 -81.2096 -6.0431 -1.1429 17.6573 -14838.2475 -1462.4819 -223.9275 71.9741 300.5799 -62.6853 -69.7803 276.7726 -77.7114 -2380.2838 -2219.4101 -301.0699 11.8819 94.2229 -87.5649 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 0 0 0 0 340.06479999999976 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.574662 0.000000 7.100180 2.475300 0.000000 13.363107 4.236894 6.465138 0.000000 12.223709 2.653187 5.125080 2.276066 0.000000 6.198920 4.214734 2.333045 7.312548 6.616447 0.000000 12.225875 2.945513 5.237664 1.299686 1.284382 6.298081 0.000000 4.772588 5.256401 2.956094 8.673171 7.801882 1.427697 7.606053 0.000000 4.251818 6.574960 4.364926 9.703769 9.042261 2.434751 8.723981 1.431727 0.000000 8.594244 2.444651 2.418897 4.845366 4.347263 2.468557 3.864413 3.848127 4.871963 0.000000 7.184917 2.837934 1.296976 6.180909 5.287779 1.378027 5.079185 2.534612 3.763880 1.492935 0.000000 9.674308 1.356607 2.814559 3.702258 2.899878 3.768323 2.563069 5.046598 6.202701 1.454093 2.516460 0.000000 4.246153 5.331360 2.856498 9.181722 7.978623 2.499152 8.009397 1.418797 2.474278 4.551919 3.069791 5.479676 0.000000 2.919751 7.695135 5.334664 11.037720 10.245227 3.726600 10.014144 2.444976 1.412583 6.194158 4.967942 7.465421 2.825868 0.000000 11.008151 2.435646 4.248738 2.373889 2.399218 4.940316 1.486297 6.301467 7.340508 2.473516 3.823908 1.435508 6.859019 8.666523 0.000000 9.082167 3.721375 3.721185 4.974857 5.108352 2.930300 4.302079 4.342537 5.015390 1.416657 2.561087 2.478820 5.358790 6.419393 2.818302 0.000000 5.446394 7.032046 5.157015 9.575558 9.273623 2.871158 8.750115 2.577488 1.520500 4.936737 4.225720 6.375140 3.876770 2.538814 7.289611 4.641676 0.000000 2.926934 6.677375 4.209599 10.587318 9.330441 3.777082 9.405744 2.451758 2.852638 5.952420 4.476377 6.885370 1.410249 2.453015 8.268886 6.692705 4.373027 0.000000 1.961180 7.732281 5.266273 11.426029 10.365858 4.238115 10.308505 2.811446 2.449721 6.638536 5.245827 7.749423 2.431425 1.409717 9.064338 7.130174 3.839015 1.407225 0.000000 11.358264 3.719689 5.085968 2.697233 3.635121 5.160966 2.460284 6.585811 7.405092 2.841780 4.334045 2.477766 7.390321 8.795640 1.409866 2.430550 7.063122 8.785716 9.397109 0.000000 10.479006 4.225682 4.883452 4.104156 4.839559 4.336285 3.772269 5.748160 6.369179 2.464750 3.850353 2.869111 6.749797 7.779744 2.447992 1.406598 5.845682 8.094495 8.530473 1.407603 0.000000 6.653559 4.735259 3.219282 7.289650 6.911529 1.020154 6.407781 2.070627 2.519737 2.574050 2.045684 4.012399 3.370376 3.927016 4.963579 2.497188 2.363563 4.522274 4.727106 4.899015 3.856004 0.000000 5.102946 4.552388 2.133174 8.596649 7.201001 2.739150 7.370176 2.172812 3.457081 4.251265 2.781314 4.925870 1.090205 3.916017 6.351312 5.294493 4.748138 2.176054 3.424318 7.066420 6.624705 3.738598 0.000000 3.012589 8.688631 6.375068 11.865783 11.195972 4.602564 10.894190 3.438792 2.170393 7.040687 5.910171 8.370245 3.919809 1.093974 9.506672 7.101971 2.731532 3.440998 2.175317 9.518111 8.410567 4.620352 5.009976 0.000000 8.507973 4.630114 4.102740 6.029808 6.195388 2.638237 5.397164 3.921105 4.310923 2.193688 2.818929 3.484024 5.131554 5.720497 3.914628 1.097051 3.706126 6.360895 6.593493 3.408139 2.144801 1.877725 5.292095 6.291924 0.000000 5.321733 8.131979 6.212444 10.611163 10.366871 3.957090 9.819339 3.483573 2.169578 6.026334 5.320340 7.468909 4.643808 2.619504 8.351032 5.652812 1.101558 4.862866 4.027343 8.054672 6.787475 3.457397 5.607692 2.346180 4.662294 0.000000 6.142942 6.799819 5.135656 9.105489 8.918171 2.877950 8.335852 2.921801 2.194320 4.640361 4.114626 6.058464 4.259094 3.283971 6.879713 4.235982 1.108809 4.905296 4.502699 6.584572 5.361305 2.217584 5.016100 3.505375 3.312045 1.772763 0.000000 6.131270 6.855272 5.168947 9.154241 8.977449 2.892533 8.385577 2.929824 2.193804 4.654115 4.136730 6.096548 4.264195 3.274857 6.914061 4.206839 1.108967 4.903794 4.495354 6.594061 5.338012 2.230559 5.025292 3.491195 3.222908 1.773066 1.796870 0.000000 3.038642 7.030438 4.639808 11.103363 9.664784 4.666724 9.875558 3.441582 3.945941 6.650708 5.158047 7.426444 2.172523 3.445545 8.845834 7.525756 5.466316 1.093303 2.179982 9.490845 8.910892 5.492882 2.507090 4.345724 7.291290 5.934624 5.979314 5.977820 0.000000 12.436835 4.580513 6.146146 2.276146 3.881796 6.238002 2.600288 7.664832 8.442962 3.934412 5.426195 3.448879 8.483368 9.842025 2.147279 3.434194 8.017002 9.878318 10.475981 1.093064 2.189725 5.926288 8.150386 10.533274 4.322884 8.972262 7.504058 7.513728 10.582101 0.000000 10.971179 5.318799 5.853085 4.728043 5.784411 4.990733 4.633367 6.346920 6.762179 3.452728 4.733331 3.962252 7.472242 8.168213 3.437498 2.174472 6.005846 8.762691 9.054446 2.173212 1.093164 4.330229 7.464216 8.681593 2.463589 6.836491 5.485018 5.434716 9.644010 2.532000 0.000000 8.573352 1.051607 1.504135 5.259492 3.684856 3.552194 3.978097 4.414780 5.791485 2.419712 2.213720 1.943173 4.342494 6.823397 3.284854 3.829205 6.421307 5.661887 6.763086 4.420337 4.642095 4.244998 3.517573 7.849956 4.555010 7.507715 6.278359 6.328326 5.983883 5.379646 5.714561 0.000000 0.8786460 0.0724981 0.0670144 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9201 LenP2D= 29654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.47D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -962.122204693272 -962.282483675960 -0.160278982688 -962.471891119816 -0.189407443856 -961.179660800041 1.292230319775 -962.451294925428 -1.271634125387 -962.592008071956 -0.140713146528 -962.598064206985 -0.006056135029 -962.599485241422 -0.001421034437 -962.599667663175 -0.000182421753 -962.599691950673 -0.000024287498 -962.599694799392 -0.000002848718 -962.599694984104 -0.000000184712 -962.599695020877 -0.000000036773 -962.599695023811 -0.000000002934 -962.599695024123 -0.000000000312 -962.599695024150 -0.000000000027 -962.599695024195 -0.000000000045 -962.599695024 17 9.505031238407e+02 -5.286780805570e+03 1.851455617628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 402653184 MDV= 30874217 LenX= 30874217 LenY= 30819487 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.65658860e+00 -2.61022997e+00 -1.73615870e-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 29 30 31 32 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019342945 0.005104877 -0.000675810 0.032933917 0.047510013 -0.000027084 0.004375458 0.067622036 0.002030016 -0.087819129 -0.046293751 0.001677968 0.005186779 0.100336615 0.001154837 0.004180908 0.000981318 -0.001184964 0.055428965 -0.044861320 -0.002026469 -0.013646980 -0.006493135 0.000289341 -0.000820920 0.001159112 0.000587779 0.001880046 -0.000959183 -0.000060284 0.001686578 -0.060168966 -0.001924255 -0.007476678 -0.008199751 0.000145925 -0.007785586 0.013709888 0.006123024 0.004305306 -0.004016387 -0.001498429 0.013725041 -0.015597832 -0.000592730 0.008297025 -0.006735267 -0.000800787 -0.000285988 -0.010019619 -0.005120023 0.001226237 0.008716981 0.002313782 -0.000341496 0.000138413 0.000018819 -0.016272149 0.000054163 0.000342888 -0.000046165 -0.012080373 -0.000059417 -0.000518902 0.003907653 -0.000734677 0.004044690 -0.005084514 -0.002259895 0.000556497 -0.000857757 -0.000454938 -0.000745466 -0.002841221 0.000226882 0.001599217 0.001288396 0.000847990 -0.004195327 -0.004221890 0.004017459 -0.005095951 -0.000761420 -0.002572265 0.000780027 0.000614256 0.000256619 0.003566019 0.003141276 -0.000031636 -0.000163835 -0.002563180 -0.000013342 -0.017901082 -0.022529431 0.000003676 0.100336615 0.020386399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.627846425442 -962.627963263974 -0.000116838532 -962.627962517646 0.000000746328 -962.627963543277 -0.000001025631 -962.627963560596 -0.000000017319 -962.627963854428 -0.000000293832 -962.627963858471 -0.000000004043 -962.627963858604 -0.000000000133 -962.627963858685 -0.000000000081 -962.627963858697 -0.000000000012 -962.627963859 10 9.493856842137e+02 -5.247728683769e+03 1.832493804664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 402653184 MDV= 30874217 LenX= 30874217 LenY= 30819487 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800159 -18.794353 -18.791544 -18.790515 -14.207903 -14.086669 -10.056951 -10.022133 -9.986422 -9.985432 -9.977929 -9.967738 -9.964685 -9.955997 -9.952305 -9.945562 -9.939552 -9.936542 -9.936343 -9.931325 -1.103723 -1.014384 -0.983495 -0.946080 -0.909038 -0.828439 -0.817820 -0.772255 -0.758727 -0.734122 -0.725547 -0.695737 -0.664539 -0.654751 -0.630825 -0.609583 -0.572124 -0.568465 -0.552122 -0.530414 -0.512559 -0.491620 -0.471866 -0.467447 -0.465550 -0.459008 -0.446032 -0.439835 -0.436645 -0.428193 -0.415689 -0.415083 -0.410425 -0.400580 -0.385647 -0.385180 -0.383232 -0.370085 -0.358184 -0.346309 -0.341873 -0.332165 -0.327576 -0.320172 -0.278622 -0.271990 -0.266590 -0.260685 -0.259599 -0.253452 -0.245431 -0.237952 -0.224833 -0.219611 -0.138089 -0.112340 -0.066445 -0.060604 -0.059465 -0.057878 -0.016748 0.000147 0.034210 0.037274 0.043485 0.047865 0.072025 0.072994 0.082249 0.085398 0.088322 0.102618 0.110106 0.115637 0.119163 0.129373 0.137054 0.142155 0.148108 0.154512 0.161815 0.173560 0.176087 0.190084 0.200091 0.206015 0.210548 0.218069 0.221708 0.227103 0.236068 0.240164 0.250932 0.254731 0.259346 0.276499 0.282071 0.283663 0.293162 0.298085 0.310916 0.314982 0.323912 0.326759 0.328311 0.334589 0.337788 0.342237 0.348136 0.352513 0.355137 0.361260 0.365109 0.367485 0.372144 0.377930 0.382202 0.394988 0.397250 0.407214 0.408438 0.413008 0.415805 0.426532 0.449882 0.454801 0.469306 0.477438 0.479979 0.493025 0.495938 0.501716 0.516130 0.534281 0.545134 0.549871 0.563113 0.572904 0.577919 0.590079 0.595125 0.600363 0.607126 0.635300 0.671353 0.679443 0.700914 0.704968 0.717781 0.719152 0.727417 0.738967 0.751953 0.756861 0.769996 0.794288 0.818297 0.821192 0.853948 0.901070 0.911932 0.924284 0.931480 0.940903 0.955976 0.962814 0.977927 0.992911 1.011512 1.032485 1.051570 1.061151 1.074049 1.075332 1.102945 1.116886 1.124294 1.154011 1.174966 1.198772 1.246985 1.264817 1.343638 1.366436 1.390979 1.405980 1.430682 1.448585 1.575573 1.681958 1.739769 1.789257 7.560488 22.223278 22.287964 22.480521 22.505563 22.527873 22.555942 22.569655 22.599142 22.628115 22.631356 22.652170 22.680385 22.734770 22.757313 31.345649 31.478140 41.458294 41.521174 41.527951 41.567615 29.114930 29.116402 29.117000 29.116914 22.047160 22.044012 15.956954 15.955781 15.956191 15.953989 15.957073 15.953141 15.954412 15.955221 15.953951 15.954883 15.953954 15.954577 15.955671 15.953961 2.491611 2.381948 2.573730 2.818678 2.122971 1.588185 1.462417 1.211872 1.599177 1.428015 1.707445 1.577642 1.552931 1.935161 1.715019 1.527529 1.631506 1.659895 1.658813 1.531321 1.500352 2.098327 1.713593 1.720125 1.647270 1.543051 1.356815 1.540548 1.214304 2.274992 1.319652 1.128205 2.018516 1.338181 1.457010 1.410877 1.224172 1.500529 1.102598 1.410971 1.456680 1.426902 2.118994 1.447846 1.469923 1.085880 0.865840 2.340853 2.438731 1.167697 2.468070 1.693254 2.667657 1.422382 2.187574 2.152604 1.419832 1.718869 1.673104 1.442239 2.004650 1.357436 1.180058 1.623361 0.356460 0.410489 1.515491 1.613110 1.987782 1.792218 1.290064 2.102660 1.716851 1.309593 1.409052 1.674992 1.962035 1.082551 1.831526 1.684538 1.586239 1.804106 2.246147 1.553419 2.110981 1.240498 1.727226 1.385892 1.580959 1.307621 1.995630 1.986809 1.655462 1.303904 1.475158 1.637570 1.303047 1.518977 1.618571 1.425479 2.032330 1.900858 2.142626 1.408700 2.142951 1.743602 1.638451 1.343925 2.075312 1.892983 1.653215 2.262934 1.483152 2.219409 2.093043 1.536445 1.904959 1.960544 2.152769 1.936287 1.710597 1.638996 2.188414 2.481018 1.526981 1.110216 2.021256 1.661152 2.068374 2.485428 1.712890 2.197393 2.169199 2.486154 1.958801 2.669645 2.930512 2.073443 2.139611 3.288408 2.736204 2.325282 2.253606 2.468212 2.560915 2.631041 2.263831 2.267875 2.472188 2.481397 2.111637 2.373651 2.418454 2.603929 2.256827 2.194804 2.630791 2.613436 2.681075 2.763521 2.775410 2.813295 2.921448 2.962494 2.820052 2.905314 2.866968 2.746586 2.820151 2.549680 2.878106 2.934508 2.900568 2.891039 2.781710 2.983292 2.954252 2.951372 2.770053 2.834075 2.717770 2.766458 2.910640 3.703882 2.967537 3.632714 3.153379 3.425730 4.879487 5.190555 5.218338 5.242829 3.388030 57.409906 57.408238 57.405978 57.405515 57.409833 57.405604 57.403764 57.394611 57.395748 57.397044 57.391040 57.395720 57.382214 57.383372 80.066417 80.070735 105.851270 105.842259 105.845642 105.839267 9.493856842137D+02 PT6384.300S Mon Oct 9 22:43:47 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 29 30 31 32 Br O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.023313 -0.360132 -0.341533 -0.201719 -0.134579 -0.503864 0.031172 0.317742 0.306173 0.159673 0.260138 0.066113 -0.301381 -0.335963 0.202787 -0.320232 -0.853273 -0.202093 -0.247769 -0.346919 -0.253048 0.336515 0.310215 0.256150 0.195093 0.255807 0.229885 0.241558 0.254204 0.291219 0.243140 0.421610 0.00000 -14.08667 -10.05695 -10.02213 -9.98642 -9.98543 -9.97793 -9.96774 -9.96469 -9.95600 -9.95231 -9.94556 -9.93955 -9.93654 -9.93634 -9.93133 -1.10372 -1.01438 -0.98349 -0.94608 -0.90904 -0.82844 -0.81782 -0.77225 -0.75873 -0.73412 -0.72555 -0.69574 -0.66454 -0.65475 -0.63083 -0.60958 -0.57212 -0.56847 -0.55212 -0.53041 -0.51256 -0.49162 -0.47187 -0.46745 -0.46555 -0.45901 -0.44603 -0.43984 -0.43665 -0.42819 -0.41569 -0.41508 -0.41042 -0.40058 -0.38565 -0.38518 -0.38323 -0.37009 -0.35818 -0.34631 -0.34187 -0.33217 -0.32758 -0.32017 -0.27862 -0.27199 -0.26659 -0.26068 -0.25960 -0.25345 -0.24543 -0.23795 -0.22483 -0.21961 -0.13809 -0.11234 -0.06645 -0.06060 -0.05947 -0.05788 -0.01675 0.00015 0.03421 0.03727 0.04349 0.04786 0.07203 0.07299 0.08225 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21448 0.78593 0.94593 1.35531 1.35684 0.18813 0.52249 0.55462 0.00867 0.02782 0.02051 1.13233 0.85934 0.95370 0.89970 1.20081 1.03485 1.21330 0.32686 0.25004 0.46975 1.13244 0.85929 0.95617 0.90471 1.29709 1.01987 1.08234 0.48313 0.21895 0.42611 1.13276 0.85884 0.98923 0.93205 0.99771 1.22257 1.06724 0.26131 0.37765 0.38580 1.13279 0.85876 0.99672 0.92762 1.38399 0.87564 1.01818 0.43315 0.18106 0.35290 1.15910 0.83112 0.82008 0.76180 0.97338 1.00722 1.15048 0.12849 0.17756 0.46350 1.15966 0.83048 0.89369 0.64760 0.97926 0.95904 0.96938 0.15132 0.08429 0.30557 1.17436 0.81401 0.76002 0.35730 0.79785 0.94773 0.83254 -0.08116 -0.11910 0.19782 1.17436 0.81395 0.75202 0.40281 0.91252 0.88458 0.79011 -0.10392 -0.11399 0.21541 1.17423 0.81394 0.73913 0.50309 0.87742 0.90893 0.85152 -0.07583 -0.17736 0.24507 1.17449 0.81398 0.78561 0.22795 0.89854 0.84182 0.75660 0.05596 0.03676 0.15513 1.17445 0.81383 0.77309 0.35286 0.94084 0.80937 0.77499 0.06267 0.05366 0.17336 1.17435 0.81404 0.75503 0.54685 0.94033 0.92217 0.76244 0.05215 0.11304 0.23111 1.17437 0.81400 0.75366 0.53897 0.92242 0.91783 0.78207 0.06137 0.12981 0.22762 1.17433 0.81394 0.75816 0.39401 0.81798 0.89872 0.87010 -0.09065 -0.11723 0.22250 1.17439 0.81397 0.75373 0.57263 0.93929 0.91037 0.75694 0.12962 0.03541 0.22739 1.17418 0.81428 0.72014 0.75037 0.93716 0.87743 0.92162 0.29293 0.15694 0.20070 1.17438 0.81405 0.75449 0.54389 0.90649 0.94081 0.76938 -0.06469 0.13049 0.21884 1.17452 0.81400 0.74764 0.66896 0.76675 0.93675 0.82333 -0.02078 0.06031 0.26500 1.17442 0.81399 0.76086 0.56718 0.97637 0.90113 0.72540 0.14912 0.07705 0.19789 1.17434 0.81414 0.74883 0.54236 0.90112 0.93922 0.78737 -0.03100 0.14760 0.23449 0.49799 0.15564 0.50409 0.17198 0.51299 0.23160 0.51975 0.28506 0.50916 0.23250 0.50689 0.25903 0.50679 0.26015 0.51128 0.23364 0.50402 0.19745 0.51353 0.24295 0.43333 0.16288 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 29 30 31 32 Br O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.019263 -0.340673 -0.380097 -0.225165 -0.160817 -0.472719 0.019712 0.318636 0.272147 0.139860 0.253162 0.070873 -0.311506 -0.322137 0.258137 -0.313749 -0.845745 -0.188146 -0.236475 -0.343406 -0.258475 0.346372 0.323939 0.255415 0.195196 0.258336 0.234079 0.233056 0.255089 0.298533 0.243522 0.403781 0.00000 2.03623282e+00 -2.80866848e+00 -6.76525544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1756 -7.1389 -1.7196 8.9838 -176.2178 -121.8150 -134.0679 10.1865 5.8320 0.8069 -32.1843 22.2186 9.9657 10.1865 5.8320 0.8069 -31.7029 -61.5242 -4.6114 -28.6629 -110.6038 -40.6700 -81.6694 -8.0520 -14.5218 15.5382 -15359.9592 -1455.3581 -237.3073 49.8815 568.9078 -69.2673 -98.5886 362.1707 -115.5683 -2410.3857 -2332.8605 -309.1947 -48.3146 151.7740 -74.6721 0 -962.6279639 6.486E-9 3.664E-5 -23.9282024,16.5189628,7.4092397,7.5733858,4.335946,0.5998908 C01 [X(C14H11Br1N2O4)] 2.0362328 -2.8086685 -0.6765255 @ -0.000010407 0.000002733 -0.000003840 -0.000104398 -0.000116287 -0.000012263 0.000028220 0.000034033 0.000006636 -0.000020492 -0.000026898 0.000007250 0.000029075 -0.000036575 -0.000013124 0.000016386 -0.000033701 -0.000005356 -0.000027647 0.000064453 0.000005168 -0.000013188 0.000027547 -0.000014240 0.000015911 -0.000042322 -0.000013582 0.000036435 -0.000073473 -0.000021723 -0.000036403 0.000010378 0.000006831 0.000029792 0.000180861 0.000033631 -0.000044376 -0.000009227 -0.000001511 -0.000021355 0.000011085 0.000023071 -0.000082697 -0.000064285 -0.000003794 0.000023263 -0.000044387 -0.000008836 0.000019503 0.000031579 0.000037863 -0.000033990 0.000014150 0.000006385 0.000066373 -0.000010242 -0.000004083 0.000037372 0.000073509 0.000008897 0.000001296 -0.000017691 -0.000001381 -0.000003226 0.000009350 0.000003333 0.000017191 0.000009530 -0.000003362 0.000006047 -0.000009907 -0.000000918 0.000006055 0.000004451 0.000000471 0.000005682 -0.000006197 -0.000029800 -0.000001518 0.000003471 0.000011201 -0.000019873 -0.000012820 -0.000013503 -0.000000941 0.000009973 -0.000003208 0.000001257 -0.000020212 0.000000687 -0.000009334 -0.000001858 0.000003202 0.000089989 0.000038980 -0.000000101 340.06479999999976 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000186167 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.06479999999976 0 1 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25026.inp" -scrdir="/scratch/" chk=000186167-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 000186167 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000237 0.000055 0.109107 0.030143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.186958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.2212546604 233 543 233 74 74 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 32 32 32 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 0 0 0 0 340.06479999999976 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.574662 0.000000 7.100180 2.475300 0.000000 13.363106 4.236894 6.465137 0.000000 12.223709 2.653186 5.125080 2.276066 0.000000 6.198920 4.214734 2.333045 7.312547 6.616446 0.000000 12.225874 2.945512 5.237664 1.299686 1.284382 6.298080 0.000000 4.772588 5.256401 2.956094 8.673170 7.801882 1.427698 7.606053 0.000000 4.251818 6.574961 4.364926 9.703769 9.042262 2.434752 8.723982 1.431727 0.000000 8.594244 2.444651 2.418897 4.845365 4.347263 2.468557 3.864412 3.848127 4.871964 0.000000 7.184917 2.837934 1.296975 6.180909 5.287779 1.378027 5.079185 2.534613 3.763881 1.492935 0.000000 9.674308 1.356606 2.814559 3.702258 2.899878 3.768323 2.563068 5.046598 6.202702 1.454093 2.516460 0.000000 4.246152 5.331360 2.856498 9.181722 7.978623 2.499153 8.009397 1.418798 2.474278 4.551920 3.069791 5.479677 0.000000 2.919751 7.695135 5.334664 11.037719 10.245226 3.726600 10.014144 2.444975 1.412583 6.194158 4.967942 7.465421 2.825868 0.000000 11.008150 2.435646 4.248738 2.373890 2.399218 4.940315 1.486298 6.301466 7.340508 2.473516 3.823907 1.435508 6.859019 8.666522 0.000000 9.082166 3.721375 3.721184 4.974857 5.108352 2.930299 4.302079 4.342537 5.015390 1.416657 2.561086 2.478820 5.358791 6.419392 2.818302 0.000000 5.446394 7.032046 5.157014 9.575558 9.273623 2.871158 8.750115 2.577488 1.520499 4.936737 4.225720 6.375140 3.876770 2.538813 7.289611 4.641676 0.000000 2.926933 6.677375 4.209600 10.587318 9.330441 3.777083 9.405744 2.451758 2.852638 5.952420 4.476377 6.885370 1.410249 2.453015 8.268886 6.692705 4.373026 0.000000 1.961180 7.732282 5.266273 11.426028 10.365858 4.238116 10.308505 2.811446 2.449721 6.638536 5.245827 7.749423 2.431425 1.409717 9.064337 7.130173 3.839014 1.407225 0.000000 11.358265 3.719688 5.085968 2.697232 3.635121 5.160965 2.460284 6.585812 7.405093 2.841780 4.334045 2.477766 7.390322 8.795640 1.409865 2.430551 7.063122 8.785716 9.397109 0.000000 10.479006 4.225682 4.883452 4.104155 4.839559 4.336285 3.772269 5.748161 6.369180 2.464750 3.850353 2.869112 6.749797 7.779744 2.447992 1.406599 5.845682 8.094496 8.530473 1.407603 0.000000 6.653559 4.735259 3.219281 7.289650 6.911529 1.020153 6.407781 2.070627 2.519737 2.574051 2.045684 4.012400 3.370376 3.927016 4.963579 2.497188 2.363563 4.522274 4.727106 4.899016 3.856004 0.000000 5.102946 4.552388 2.133174 8.596649 7.201000 2.739150 7.370176 2.172812 3.457081 4.251265 2.781314 4.925870 1.090206 3.916017 6.351312 5.294492 4.748138 2.176055 3.424319 7.066420 6.624705 3.738598 0.000000 3.012589 8.688631 6.375068 11.865783 11.195972 4.602565 10.894190 3.438793 2.170393 7.040688 5.910172 8.370246 3.919810 1.093975 9.506672 7.101972 2.731532 3.440998 2.175317 9.518112 8.410567 4.620353 5.009977 0.000000 8.507973 4.630114 4.102740 6.029808 6.195387 2.638236 5.397164 3.921105 4.310924 2.193688 2.818929 3.484024 5.131554 5.720497 3.914627 1.097051 3.706126 6.360895 6.593492 3.408140 2.144801 1.877725 5.292095 6.291924 0.000000 5.321733 8.131979 6.212443 10.611163 10.366871 3.957090 9.819339 3.483572 2.169577 6.026334 5.320340 7.468909 4.643808 2.619503 8.351031 5.652811 1.101558 4.862866 4.027342 8.054673 6.787475 3.457396 5.607691 2.346180 4.662294 0.000000 6.142942 6.799819 5.135656 9.105488 8.918171 2.877950 8.335852 2.921800 2.194320 4.640361 4.114626 6.058464 4.259094 3.283970 6.879712 4.235982 1.108808 4.905296 4.502699 6.584573 5.361306 2.217584 5.016100 3.505375 3.312045 1.772763 0.000000 6.131270 6.855272 5.168947 9.154241 8.977448 2.892532 8.385576 2.929823 2.193804 4.654115 4.136730 6.096548 4.264195 3.274857 6.914060 4.206839 1.108967 4.903794 4.495354 6.594061 5.338011 2.230558 5.025291 3.491195 3.222908 1.773066 1.796870 0.000000 3.038642 7.030438 4.639808 11.103363 9.664784 4.666725 9.875558 3.441583 3.945942 6.650709 5.158048 7.426445 2.172523 3.445546 8.845834 7.525756 5.466317 1.093304 2.179983 9.490845 8.910892 5.492882 2.507091 4.345724 7.291291 5.934624 5.979314 5.977820 0.000000 12.436835 4.580513 6.146146 2.276146 3.881796 6.238002 2.600288 7.664832 8.442963 3.934412 5.426195 3.448879 8.483369 9.842025 2.147279 3.434195 8.017003 9.878318 10.475981 1.093063 2.189725 5.926288 8.150386 10.533275 4.322884 8.972262 7.504059 7.513728 10.582102 0.000000 10.971179 5.318798 5.853084 4.728043 5.784410 4.990732 4.633367 6.346919 6.762179 3.452728 4.733330 3.962252 7.472242 8.168212 3.437497 2.174472 6.005846 8.762691 9.054445 2.173212 1.093163 4.330229 7.464215 8.681593 2.463589 6.836491 5.485017 5.434715 9.644010 2.532000 0.000000 8.573351 1.051607 1.504135 5.259492 3.684857 3.552194 3.978098 4.414780 5.791485 2.419713 2.213720 1.943173 4.342494 6.823397 3.284854 3.829205 6.421306 5.661887 6.763086 4.420338 4.642095 4.244998 3.517572 7.849957 4.555011 7.507715 6.278359 6.328326 5.983883 5.379647 5.714561 0.000000 C14H11BrN2O4 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 0 0 0 0 340.06479999999976 AuxInfo=1/0/N:17,21,16,20,18,13,14,9,19,10,8,15,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32BrOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s8;s9;s7s12;s10;s9;s13;s1s14s18;s15;s16s20;s6;s13;s14;s16;s17;s17;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8786460 0.0724981 0.0670144 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= 10878 NPrTT= 56070 LenC2= 9201 LenP2D= 29654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 4.47D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -962.133468053264 -962.284291533604 -0.150823480340 -962.479493686440 -0.195202152835 -959.200399086928 3.279094599512 -962.239931140038 -3.039532053111 -962.589281622264 -0.349350482225 -962.584954374326 0.004327247937 -962.581992665021 0.002961709306 -962.626028189735 -0.044035524715 -962.627761268063 -0.001733078328 -962.627911042570 -0.000149774507 -962.627928752424 -0.000017709854 -962.627931116188 -0.000002363764 -962.627931249691 -0.000000133503 -962.627931268723 -0.000000019032 -962.627931270492 -0.000000001769 -962.627931270681 -0.000000000188 -962.627931270720 -0.000000000039 -962.627931270713 0.000000000007 -962.627931271 19 9.493858291500e+02 -5.247728926784e+03 1.832493911703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185683. IVT= 184657 IEndB= 184657 NGot= 402653184 MDV= 30873837 LenX= 30873837 LenY= 30819107 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010864. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 1.15D+03 1.71D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 4.87D+02 6.51D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 2.00D+00 1.73D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 1.84D-03 5.19D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 5.22D-07 8.90D-05. 25 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 5.43D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 1.10D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.627 7.833 206.857 0.443 -0.012 76.294 698.577 29.847 520.375 1.719 -0.392 114.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477S Mon Oct 9 22:54:15 2017 -18.80016 -18.79434 -18.79155 -18.79051 -14.20790 -14.08667 -10.05695 -10.02214 -9.98643 -9.98543 -9.97793 -9.96774 -9.96468 -9.95600 -9.95230 -9.94555 -9.93956 -9.93654 -9.93635 -9.93133 -1.10372 -1.01438 -0.98349 -0.94608 -0.90904 -0.82843 -0.81782 -0.77225 -0.75873 -0.73412 -0.72555 -0.69574 -0.66454 -0.65475 -0.63083 -0.60958 -0.57212 -0.56847 -0.55212 -0.53041 -0.51256 -0.49162 -0.47186 -0.46745 -0.46555 -0.45901 -0.44603 -0.43983 -0.43664 -0.42819 -0.41569 -0.41509 -0.41043 -0.40058 -0.38565 -0.38518 -0.38323 -0.37008 -0.35819 -0.34631 -0.34187 -0.33216 -0.32758 -0.32017 -0.27863 -0.27199 -0.26660 -0.26068 -0.25959 -0.25345 -0.24543 -0.23795 -0.22483 -0.21962 -0.13809 -0.11234 -0.06645 -0.06061 -0.05947 -0.05788 -0.01675 0.00015 0.03422 0.03729 0.04351 0.04786 0.07202 0.07300 0.08225 0.08540 0.08832 0.10262 0.11012 0.11564 0.11917 0.12938 0.13707 0.14215 0.14809 0.15451 0.16182 0.17356 0.17610 0.19008 0.20012 0.20601 0.21055 0.21807 0.22164 0.22712 0.23607 0.24018 0.25096 0.25478 0.25934 0.27648 0.28201 0.28366 0.29316 0.29807 0.31090 0.31501 0.32391 0.32677 0.32831 0.33458 0.33780 0.34222 0.34816 0.35257 0.35509 0.36126 0.36511 0.36749 0.37216 0.37793 0.38227 0.39502 0.39725 0.40723 0.40844 0.41306 0.41583 0.42654 0.44989 0.45483 0.46931 0.47745 0.47998 0.49302 0.49595 0.50172 0.51615 0.53430 0.54511 0.54988 0.56311 0.57288 0.57790 0.59007 0.59512 0.60037 0.60714 0.63529 0.67133 0.67946 0.70093 0.70497 0.71775 0.71912 0.72743 0.73894 0.75192 0.75683 0.76996 0.79427 0.81831 0.82117 0.85395 0.90103 0.91192 0.92427 0.93147 0.94094 0.95599 0.96280 0.97791 0.99288 1.01151 1.03248 1.05153 1.06115 1.07400 1.07532 1.10290 1.11691 1.12424 1.15403 1.17494 1.19873 1.24699 1.26482 1.34362 1.36645 1.39096 1.40596 1.43064 1.44858 1.57555 1.68197 1.73978 1.78927 7.56046 22.22328 22.28796 22.48053 22.50556 22.52788 22.55594 22.56966 22.59913 22.62811 22.63136 22.65217 22.68038 22.73477 22.75731 31.34565 31.47814 41.45830 41.52117 41.52795 41.56762 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 29 30 31 32 Br O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.019240 -0.340639 -0.380174 -0.225148 -0.160843 -0.472841 0.019718 0.318858 0.272075 0.140228 0.253228 0.070597 -0.311461 -0.322232 0.258104 -0.313764 -0.845785 -0.188207 -0.236434 -0.343326 -0.258511 0.346385 0.323920 0.255431 0.195165 0.258327 0.234084 0.233059 0.255112 0.298499 0.243545 0.403788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O N N C C C C C C C C C C C C C C 0.019240 0.063149 -0.380174 -0.225148 -0.160843 -0.126456 0.019718 0.318858 0.272075 0.140228 0.253228 0.070597 0.012459 -0.066801 0.258104 -0.118598 -0.120315 0.066905 -0.236434 -0.044826 -0.014966 0.00000 -1.95538254e+00 2.94400597e+00 -5.39894480e-02 4.11626974e+02 7.83270787e+00 2.06856666e+02 4.42594654e-01 -1.19880934e-02 7.62942649e+01 -37.6082 -6.0073 -1.4246 -0.0011 -0.0009 -0.0009 4.8939 12.3978 22.9636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.6073 12.3869 22.9500 52.1311 56.5322 108.2813 122.6050 145.5019 162.5319 174.8531 183.4367 202.6037 208.1625 262.5748 264.3752 313.6622 344.6733 365.6390 385.2118 411.8640 442.7743 446.7110 458.7852 467.6404 520.4942 526.6164 548.6539 576.4883 585.9857 628.5321 630.4409 654.0607 686.0529 712.3279 724.5313 743.4133 749.1289 800.0895 818.6896 830.7142 846.9015 850.6078 879.0092 900.8775 920.2618 986.3062 986.4942 991.2242 1003.5086 1042.8510 1082.2473 1087.3288 1096.4468 1125.4411 1164.3576 1188.0450 1193.2687 1194.4745 1260.0459 1265.3113 1279.9639 1299.5436 1338.1766 1362.9139 1375.7805 1394.8463 1399.2641 1409.7953 1424.9848 1457.9602 1469.7057 1481.2285 1484.7886 1523.2899 1563.6340 1583.3127 1594.7173 1608.2569 1643.3160 2564.4598 2956.9448 3027.2552 3095.5059 3114.1902 3159.2653 3168.0402 3171.9631 3187.7133 3204.1354 3557.8474 14.1748 5.2698 8.5535 7.4518 8.0220 9.0475 4.5899 10.7195 9.9168 2.2296 3.6116 1.3765 5.0858 5.4358 6.2359 9.1333 4.7245 8.8306 10.4046 4.7478 3.3696 5.9034 5.2368 5.8886 2.8628 5.3328 3.2373 7.0145 6.7521 2.1528 2.7673 7.5177 8.8981 7.1976 3.7060 2.1801 7.5881 2.3877 5.9618 6.8546 1.3617 5.9555 1.3390 7.3550 1.4032 1.2995 1.5286 1.3464 1.0815 1.5173 2.8270 2.7762 2.1080 2.2392 2.5769 1.2661 5.3909 1.7014 2.3563 1.9226 3.4139 2.0833 2.5192 7.9883 6.5712 2.9793 1.3927 3.1653 3.2794 1.8229 2.6388 1.5477 1.0511 2.0548 5.5785 4.6909 3.8763 4.8840 3.4294 1.0754 1.0405 1.0983 1.0943 1.0891 1.0926 1.0908 1.0915 1.0969 1.0949 1.0747 0.0118 0.0005 0.0027 0.0119 0.0151 0.0625 0.0407 0.1337 0.1543 0.0402 0.0716 0.0333 0.1298 0.2208 0.2568 0.5294 0.3307 0.6956 0.9097 0.4745 0.3892 0.6941 0.6494 0.7587 0.4570 0.8713 0.5742 1.3735 1.3660 0.5011 0.6480 1.8948 2.4675 2.1518 1.1462 0.7099 2.5090 0.9006 2.3543 2.7870 0.5755 2.5388 0.6096 3.5170 0.7002 0.7448 0.8765 0.7794 0.6417 0.9722 1.9509 1.9339 1.4931 1.6710 2.0583 1.0529 4.5226 1.4302 2.2042 1.8136 3.2953 2.0729 2.6579 8.7426 7.3281 3.4152 1.6066 3.7067 3.9235 2.2829 3.3583 2.0007 1.3652 2.8093 8.0360 6.9286 5.8081 7.4429 5.4565 4.1670 5.3601 5.9300 6.1779 6.2234 6.4252 6.4502 6.4703 6.5674 6.6230 8.0154 0.4856 0.8803 0.0058 0.9692 0.8160 2.0042 0.5102 0.1147 1.5800 2.2143 0.2211 0.2799 0.1988 0.5485 0.2318 17.1263 0.8186 7.2468 0.6708 21.4952 8.0681 1.3656 0.4920 36.5267 0.1021 0.0596 22.1251 11.9677 10.8952 21.6723 17.3516 8.0155 61.7481 8.6037 0.0324 71.9919 0.9149 15.5487 5.5949 20.0430 45.1134 48.8018 12.7082 86.9610 1.4928 3.9446 4.8838 1.4143 146.4568 8.3279 20.9876 6.9057 20.6814 2.7231 147.5153 51.5836 311.3954 19.2050 11.1081 16.8428 27.9278 39.1637 307.2347 33.3441 53.5179 64.3607 40.0245 111.8785 84.9057 0.6989 254.6637 262.6823 24.6424 486.3300 169.6986 18.0640 31.3779 60.7558 75.9444 949.6649 24.4082 18.1684 15.5027 21.6684 4.2691 7.9752 1.5810 8.3319 11.6138 28.1106 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.14 -0.02 0.01 0.60 0.01 -0.01 -0.67 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 -0.01 -0.12 0.00 0.00 -0.06 0.01 0.02 -0.06 -0.01 -0.01 -0.06 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 -0.01 -0.17 0.00 0.00 0.20 0.00 0.01 0.02 0.00 0.00 0.02 0.00 -0.01 -0.13 -0.01 0.02 0.18 0.00 0.01 0.17 0.00 -0.01 -0.03 0.00 0.01 0.12 0.00 0.00 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