Gaussian 09 GINC-KIMIK2028 CBGUSER 000186455 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 330.11299999999983 0 1 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10780.inp" -scrdir="/scratch/" chk=000186455.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186455 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 17 17 18 19 19 19 13 8 9 11 19 11 12 7 12 25 8 11 20 21 22 10 23 24 13 14 17 15 16 26 18 27 18 28 29 30 31 32 33 34 35 1.9164 1.8136 1.8173 1.3737 1.453 1.2047 1.2186 1.4725 1.4037 1.0198 1.5279 1.5361 1.1376 1.1099 1.1094 1.4896 1.1141 1.1083 1.4022 1.4097 1.4998 1.399 1.3939 1.0921 1.3958 1.0915 1.4003 1.0903 1.1031 1.0988 1.0986 1.089 1.0965 1.0953 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 8 11 7 7 12 6 6 6 8 8 11 2 2 2 7 7 21 2 2 2 10 10 23 9 9 13 3 3 4 5 5 6 1 1 10 10 10 16 13 13 18 14 14 18 12 12 12 29 29 30 15 15 16 3 3 3 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 9 19 12 25 25 8 11 20 11 20 20 7 21 22 21 22 22 10 23 24 23 24 24 13 14 14 4 7 7 6 17 17 10 15 15 16 26 26 18 27 27 18 28 28 29 30 31 30 31 31 16 32 32 33 34 35 34 35 35 104.4964 117.1607 120.5439 116.8231 122.5969 112.4704 108.1223 108.8227 109.9943 108.6297 108.7315 107.9709 111.9296 109.2558 110.477 110.513 106.7044 110.1385 105.6446 110.4849 111.0354 114.1365 104.9649 123.3112 118.8362 117.8449 123.0667 107.2829 129.64 120.3495 124.8716 114.7784 121.3207 117.0121 121.6669 120.9411 119.4085 119.6465 119.509 120.5458 119.9447 120.1847 119.8263 119.9889 109.8624 112.4053 112.4225 107.0145 107.0398 107.8102 119.8453 119.9872 120.1671 110.5157 102.7936 108.0999 111.7697 111.1553 112.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 19 19 11 11 11 12 12 12 25 25 25 7 7 25 25 6 6 6 11 11 11 20 20 20 6 6 8 8 20 20 2 2 23 23 24 24 9 9 14 14 9 9 13 13 5 5 5 6 6 6 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 11 11 19 19 19 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 21 22 10 23 24 4 7 33 34 35 8 11 20 8 11 20 5 17 5 17 2 21 22 2 21 22 2 21 22 3 4 3 4 3 4 13 14 13 14 13 14 1 15 1 15 16 26 16 26 29 30 31 29 30 31 18 27 18 27 18 28 18 28 16 32 16 32 15 32 15 32 135.9086 14.1025 -103.8575 -74.1908 165.8275 52.818 -0.6774 -179.6079 -39.5798 -158.989 82.2705 107.4678 -130.8842 -12.9443 -74.6612 46.9867 164.9267 -0.879 179.35 -178.6238 1.6053 56.9759 179.6751 -62.4652 -63.6004 59.0987 176.9585 177.4992 -59.8017 58.0581 160.5461 -18.2899 -76.2902 104.8737 42.5478 -136.2883 113.0428 -67.9857 -130.2927 48.6788 -11.9014 167.0702 -1.7632 178.0401 179.2557 -0.941 -178.2492 2.4703 0.7788 -178.5017 0.2378 119.2807 -118.8479 179.9969 -60.9603 60.9112 -179.8504 0.419 0.3383 -179.3923 -0.0212 179.907 179.2575 -0.8143 0.449 -179.337 -179.8188 0.3953 -0.6052 179.1804 179.4667 -0.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 11175 NPrTT= 55377 LenC2= 10100 LenP2D= 32107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 7.86D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00162 0.00327 0.00415 0.00545 0.00714 0.00893 0.00977 0.01213 0.01704 0.01770 0.02055 0.02098 0.02112 0.02120 0.02131 0.02136 0.02249 0.02362 0.02726 0.03788 0.04339 0.04694 0.05480 0.05556 0.05722 0.06487 0.06723 0.07011 0.07346 0.07722 0.10391 0.10658 0.11056 0.11733 0.14055 0.14234 0.14961 0.15627 0.15924 0.15996 0.16000 0.16004 0.16012 0.16119 0.16246 0.16463 0.17135 0.17576 0.18237 0.19252 0.19853 0.21930 0.22122 0.22539 0.22580 0.23381 0.24261 0.24388 0.24975 0.25104 0.25217 0.25467 0.26458 0.26887 0.28171 0.30257 0.30633 0.32161 0.32273 0.32529 0.32715 0.32813 0.33281 0.33399 0.33737 0.33838 0.34020 0.34115 0.34352 0.34564 0.34642 0.34781 0.34834 0.34942 0.36651 0.38572 0.39385 0.41394 0.42439 0.43946 0.44518 0.45049 0.45982 0.46170 0.47628 0.59830 0.80000 1.00314 RFO step: Lambda=-3.58251416D-08. 1 2 3 0.00128072 0.00000119 0.00000000 0.00000115 0.00000023 0.00000023 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 R34 R35 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 A53 A54 A55 A56 A57 A58 A59 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 3.73612 3.59098 3.60509 2.61144 2.80688 2.36884 2.40277 2.76976 2.61520 1.93556 2.92553 2.89546 2.09699 2.08076 2.07958 2.85726 2.08488 2.07812 2.67957 2.69137 2.87962 2.66992 2.66033 2.07191 2.66689 2.06685 2.67479 2.06983 2.08493 2.08492 2.08605 2.06971 2.08229 2.07505 2.08399 1.74225 2.02452 2.11244 2.03467 2.13103 1.97786 1.87967 1.89834 1.95760 1.85011 1.89836 1.92887 1.89082 1.90240 1.91173 1.90123 1.92889 1.99126 1.79019 1.88107 1.93673 1.96294 1.89161 2.16820 2.07909 2.03573 2.16700 1.93278 2.18334 2.11931 2.14214 2.02173 2.11337 2.03307 2.13663 2.12941 2.05647 2.09726 2.08378 2.09544 2.10393 2.09067 2.09422 2.09827 1.90316 1.97901 1.90324 1.90475 1.87188 1.89883 2.09010 2.08666 2.10639 1.91769 1.82519 1.91789 1.93899 1.91569 1.94661 2.56422 0.46968 -1.63006 -1.25474 2.93256 0.93846 -0.03562 3.11753 -0.98561 -3.06788 1.12397 1.30833 -2.79905 -0.74450 -1.93888 0.23693 2.29148 -0.02844 3.11871 -3.05852 0.08863 1.02062 3.10255 -1.06899 -1.11239 0.96954 3.08119 3.10136 -1.09989 1.01175 3.08353 -0.04636 -1.01172 2.14157 1.02900 -2.10090 2.00941 -1.15213 -2.26220 0.85944 -0.13997 2.98167 -0.00262 3.12243 -3.12471 0.00034 -3.11605 0.03551 0.00708 -3.12454 0.95280 3.07877 -1.08596 -2.19443 -0.06846 2.04999 3.11968 -0.01285 -0.00609 -3.13862 -0.00866 3.12592 3.12273 -0.02587 0.00454 -3.12846 3.13702 0.00402 0.00262 3.13552 -3.13195 0.00095 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 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 0.00008 0.00018 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00012 0.00000 -0.00006 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00005 -0.00003 -0.00002 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00016 -0.00002 0.00002 0.00007 0.00006 0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00014 0.00011 0.00002 -0.00002 0.00003 0.00000 0.00031 0.00030 0.00032 -0.00012 -0.00004 -0.00003 -0.00011 -0.00003 -0.00214 -0.00210 -0.00217 0.00019 0.00016 0.00021 -0.00016 -0.00018 -0.00013 -0.00014 -0.00007 0.00022 0.00030 -0.00002 -0.00004 0.00002 -0.00002 -0.00005 0.00002 -0.00006 -0.00008 -0.00002 0.00008 0.00015 0.00007 0.00014 0.00008 0.00015 -0.00012 -0.00024 -0.00030 -0.00042 -0.00015 -0.00028 -0.00006 -0.00014 0.00006 -0.00002 0.00011 0.00009 0.00000 -0.00002 -0.00249 -0.00239 -0.00246 -0.00257 -0.00247 -0.00254 -0.00007 -0.00002 0.00002 0.00006 0.00003 0.00005 0.00005 0.00007 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00019 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00017 0.00001 0.00006 -0.00002 0.00000 0.00007 -0.00014 0.00011 0.00003 0.00000 -0.00006 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00003 -0.00020 -0.00005 0.00004 0.00008 0.00007 0.00005 -0.00003 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00010 -0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00039 -0.00043 -0.00042 0.00004 0.00010 0.00013 0.00033 0.00032 -0.00031 -0.00034 -0.00032 -0.00033 -0.00035 -0.00045 0.00007 0.00005 -0.00005 0.00033 0.00047 -0.00009 0.00005 -0.00032 -0.00023 -0.00024 -0.00020 -0.00012 -0.00013 -0.00014 -0.00006 -0.00007 -0.00012 -0.00013 -0.00011 -0.00012 -0.00014 -0.00015 -0.00050 -0.00045 -0.00070 -0.00065 -0.00052 -0.00047 0.00009 -0.00001 0.00004 -0.00006 -0.00012 -0.00008 -0.00007 -0.00003 0.00018 0.00024 0.00026 0.00004 0.00010 0.00013 0.00004 -0.00002 0.00014 0.00007 0.00011 0.00003 0.00008 -0.00001 -0.00009 -0.00003 -0.00003 0.00003 -0.00003 -0.00009 0.00005 0.00000 0.00000 0.00009 0.00037 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00008 0.00003 0.00000 -0.00001 0.00000 -0.00012 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00022 0.00013 0.00007 -0.00008 0.00002 0.00008 -0.00012 0.00008 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00010 0.00005 0.00004 0.00000 0.00004 -0.00036 -0.00007 0.00006 0.00015 0.00013 0.00006 -0.00004 -0.00002 0.00010 0.00000 -0.00009 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00002 0.00011 -0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00009 0.00002 -0.00003 -0.00003 -0.00001 -0.00007 -0.00014 -0.00010 -0.00008 0.00006 0.00010 0.00023 0.00029 -0.00244 -0.00244 -0.00249 -0.00014 -0.00019 -0.00023 -0.00009 -0.00014 -0.00018 0.00019 0.00040 0.00014 0.00035 -0.00033 -0.00027 -0.00022 -0.00023 -0.00017 -0.00012 -0.00020 -0.00014 -0.00009 -0.00004 0.00002 -0.00004 0.00002 -0.00006 0.00000 -0.00062 -0.00069 -0.00100 -0.00107 -0.00068 -0.00075 0.00003 -0.00015 0.00010 -0.00008 0.00000 0.00001 -0.00007 -0.00005 -0.00231 -0.00215 -0.00220 -0.00253 -0.00237 -0.00241 -0.00002 -0.00004 0.00016 0.00013 0.00014 0.00007 0.00013 0.00006 -0.00008 -0.00003 -0.00005 -0.00001 -0.00007 -0.00012 0.00000 -0.00005 3.73613 3.59107 3.60546 2.61141 2.80687 2.36883 2.40277 2.76975 2.61516 1.93558 2.92544 2.89549 2.09699 2.08075 2.07957 2.85713 2.08488 2.07811 2.67959 2.69139 2.87961 2.66991 2.66033 2.07192 2.66690 2.06685 2.67478 2.06982 2.08491 2.08490 2.08610 2.06971 2.08229 2.07505 2.08398 1.74246 2.02465 2.11251 2.03458 2.13105 1.97794 1.87955 1.89842 1.95759 1.85010 1.89834 1.92884 1.89086 1.90230 1.91178 1.90128 1.92889 1.99130 1.78983 1.88101 1.93679 1.96309 1.89174 2.16826 2.07905 2.03571 2.16710 1.93277 2.18325 2.11932 2.14210 2.02175 2.11333 2.03310 2.13664 2.12943 2.05648 2.09723 2.08379 2.09544 2.10393 2.09066 2.09423 2.09828 1.90313 1.97907 1.90323 1.90487 1.87181 1.89877 2.09010 2.08666 2.10640 1.91766 1.82527 1.91791 1.93897 1.91566 1.94661 2.56415 0.46955 -1.63016 -1.25482 2.93262 0.93856 -0.03540 3.11782 -0.98805 -3.07032 1.12147 1.30819 -2.79924 -0.74473 -1.93896 0.23680 2.29130 -0.02825 3.11911 -3.05838 0.08898 1.02028 3.10228 -1.06921 -1.11262 0.96938 3.08108 3.10116 -1.10003 1.01167 3.08349 -0.04635 -1.01176 2.14159 1.02893 -2.10090 2.00880 -1.15282 -2.26320 0.85836 -0.14065 2.98092 -0.00259 3.12228 -3.12461 0.00026 -3.11605 0.03552 0.00701 -3.12459 0.95049 3.07662 -1.08816 -2.19696 -0.07082 2.04758 3.11966 -0.01289 -0.00593 -3.13849 -0.00852 3.12600 3.12286 -0.02581 0.00446 -3.12849 3.13697 0.00401 0.00255 3.13541 -3.13195 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.005538 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.191588e-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 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 17 17 18 19 19 19 13 8 9 11 19 11 12 7 12 25 8 11 20 21 22 10 23 24 13 14 17 15 16 26 18 27 18 28 29 30 31 32 33 34 35 1.9771 1.9003 1.9077 1.3819 1.4853 1.2535 1.2715 1.4657 1.3839 1.0243 1.5481 1.5322 1.1097 1.1011 1.1005 1.512 1.1033 1.0997 1.418 1.4242 1.5238 1.4129 1.4078 1.0964 1.4113 1.0937 1.4154 1.0953 1.1033 1.1033 1.1039 1.0952 1.1019 1.0981 1.1028 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 8 11 7 7 12 6 6 6 8 8 11 2 2 2 7 7 21 2 2 2 10 10 23 9 9 13 3 3 4 5 5 6 1 1 10 10 10 16 13 13 18 14 14 18 12 12 12 29 29 30 15 15 16 3 3 3 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 9 19 12 25 25 8 11 20 11 20 20 7 21 22 21 22 22 10 23 24 23 24 24 13 14 14 4 7 7 6 17 17 10 15 15 16 26 26 18 27 27 18 28 28 29 30 31 30 31 31 16 32 32 33 34 35 34 35 35 99.8234 115.9965 121.0341 116.5777 122.0989 113.3229 107.697 108.7671 112.1623 106.0035 108.7679 110.5161 108.3358 108.9996 109.5343 108.9327 110.5173 114.0909 102.5701 107.7775 110.9665 112.4681 108.3812 124.2287 119.123 116.639 124.1602 110.74 125.0962 121.4273 122.7354 115.8365 121.087 116.4866 122.4201 122.0064 117.8269 120.1642 119.3917 120.0598 120.5464 119.7864 119.9902 120.2221 109.0431 113.3888 109.0477 109.1344 107.2509 108.795 119.754 119.557 120.6872 109.8757 104.5756 109.8872 111.0961 109.7611 111.5327 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 19 19 11 11 11 12 12 12 25 25 25 7 7 25 25 6 6 6 11 11 11 20 20 20 6 6 8 8 20 20 2 2 23 23 24 24 9 9 14 14 9 9 13 13 5 5 5 6 6 6 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 11 11 19 19 19 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 7 21 22 10 23 24 4 7 33 34 35 8 11 20 8 11 20 5 17 5 17 2 21 22 2 21 22 2 21 22 3 4 3 4 3 4 13 14 13 14 13 14 1 15 1 15 16 26 16 26 29 30 31 29 30 31 18 27 18 27 18 28 18 28 16 32 16 32 15 32 15 146.9193 26.9109 -93.3954 -71.8913 168.0235 53.7698 -2.0411 178.6214 -56.4713 -175.7766 64.3986 74.9618 -160.3735 -42.6567 -111.0894 13.5753 131.2921 -1.6298 178.6887 -175.2401 5.0783 58.477 177.7629 -61.2487 -63.7351 55.5508 176.5393 177.6948 -63.0193 57.9692 176.6735 -2.6565 -57.9672 122.7028 58.9573 -120.3727 115.1309 -66.0124 -129.6146 49.2421 -8.0197 170.837 -0.1503 178.9023 -179.0329 0.0198 -178.5366 2.0347 0.4058 -179.0229 54.5914 176.4007 -62.221 -125.7316 -3.9223 117.456 178.7446 -0.7361 -0.3489 -179.8296 -0.4964 179.1022 178.9193 -1.4821 0.2601 -179.2477 179.7382 0.2304 0.1501 179.6523 -179.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 330.11299999999983 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.395980 0.000000 4.511524 3.919492 0.000000 5.898037 3.429473 2.268094 0.000000 7.339939 4.914890 4.666731 4.678185 0.000000 6.354709 3.048435 3.593256 2.825928 2.276827 0.000000 5.065603 2.708084 2.345328 2.484320 2.776281 1.472490 0.000000 3.951710 1.813632 2.995627 3.405612 3.713052 2.494504 1.527913 0.000000 3.240637 1.817293 4.451333 4.448507 6.480686 4.752732 4.048261 2.870866 0.000000 2.903933 2.717602 3.810383 4.043688 6.930938 5.167767 4.229221 3.384131 1.489572 0.000000 5.099178 3.109921 1.373740 1.204665 3.996296 2.436163 1.536089 2.509800 4.112869 3.788390 0.000000 7.365869 4.273176 4.586901 4.039531 1.218553 1.403742 2.497921 3.485954 5.987802 6.490615 3.605330 0.000000 1.916432 3.764927 3.735285 4.674959 7.320924 5.859851 4.660810 3.832634 2.545445 1.402234 4.193515 7.094190 0.000000 4.202350 3.266422 4.031951 3.681157 7.401977 5.410254 4.669361 4.202348 2.496343 1.409723 3.850202 6.804929 2.408358 0.000000 2.839986 4.917354 3.925715 4.988079 8.118012 6.677918 5.436829 4.907088 3.828963 2.446100 4.640498 7.919794 1.399049 2.795788 0.000000 4.697062 4.535856 4.202169 4.057671 8.183947 6.276833 5.435628 5.193595 3.787342 2.439483 4.322320 7.652669 2.781782 1.393935 2.419570 0.000000 8.659800 5.088042 5.876118 4.874778 2.413312 2.446349 3.827277 4.713492 6.893367 7.503431 4.744551 1.499799 8.276464 7.668046 9.121155 8.562573 0.000000 4.157194 5.233007 4.158633 4.711113 8.523727 6.866964 5.788293 5.500041 4.311387 2.822794 4.701585 8.178399 2.414393 2.422102 1.395791 1.400268 9.254396 0.000000 5.030458 4.919764 1.453047 2.709204 5.982060 4.817039 3.719147 4.319260 5.153217 4.142026 2.412655 5.844130 3.915992 4.011857 3.590343 3.688056 7.026013 3.470645 0.000000 5.305327 3.723062 2.476507 3.254973 2.325382 2.131525 1.137639 2.176991 4.909073 5.016590 2.185443 2.569245 5.183743 5.561688 5.867821 6.197910 4.051360 6.344448 3.886118 0.000000 2.961519 2.454550 2.709781 3.765142 4.440042 3.450765 2.180143 1.109937 2.800115 2.999075 2.753874 4.405147 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0.000000 4.232899 5.440427 4.450369 6.024031 8.748589 7.427719 6.213064 5.606213 4.376786 2.865876 5.461276 8.581532 2.438227 2.442349 1.411255 1.415436 9.820725 0.000000 5.820736 4.819807 1.485336 2.753304 6.520668 4.852775 3.780746 4.304443 5.250151 4.392514 2.432136 6.120016 4.516331 4.047467 4.363720 3.877343 7.253055 4.044073 0.000000 5.486334 3.801265 2.651690 3.171346 2.592622 2.103849 1.109681 2.139000 4.977976 5.186416 2.161741 2.666403 5.391271 5.786973 6.134267 6.491027 4.119369 6.648960 4.066277 0.000000 3.198076 2.477874 2.572753 3.920921 4.069429 3.451454 2.179227 1.101089 2.781706 2.905383 2.765136 4.197983 3.046978 3.856809 4.054260 4.699329 5.620562 4.782191 3.888520 2.479629 0.000000 4.270268 2.486693 3.904786 4.477111 2.649280 2.779348 2.170998 1.100466 3.394847 4.188242 3.494575 2.977061 4.560236 5.181266 5.739623 6.248397 4.341647 6.489445 5.335760 2.435683 1.809091 0.000000 4.160773 2.402662 5.353343 5.786835 6.605981 5.607958 5.075749 3.836824 1.103274 2.167288 5.272139 6.362410 3.360017 2.774026 4.552359 4.125515 7.256940 4.855960 6.026013 5.917690 3.850261 4.251429 0.000000 2.738396 2.475854 4.931902 5.861526 5.724121 5.248550 4.478287 2.979570 1.099695 2.183197 5.014333 5.812367 2.738589 3.459743 4.145337 4.652080 6.944289 4.926898 5.892037 5.055956 2.780496 3.133443 1.786538 0.000000 7.221544 3.418397 3.833124 2.269470 3.243518 1.024255 2.130893 3.198906 5.252988 5.771164 2.465984 2.114411 6.600963 5.912593 7.433316 6.824072 2.642545 7.534228 4.797951 2.901046 4.085731 3.637450 5.772724 5.717119 0.000000 5.133415 3.199227 4.382989 4.655845 7.428659 5.741618 5.084653 4.451076 2.695171 2.165257 4.489791 6.908248 3.408555 1.096410 3.911451 2.176037 7.791426 3.438264 4.418209 5.995879 4.292599 5.347109 2.625793 3.765046 5.580155 0.000000 2.959239 6.013970 4.921948 6.979085 8.613799 7.832480 6.453461 5.652551 4.765750 3.463868 6.085499 8.765690 2.177270 3.908820 1.093730 3.440764 10.168717 2.181019 4.939339 6.592169 4.610533 6.283622 5.476009 4.836188 8.207870 5.005086 0.000000 5.877574 5.391988 4.847459 5.592118 9.150995 7.399305 6.485369 6.099512 4.704852 3.463304 5.475783 8.684433 3.902345 2.173260 3.439405 1.095307 9.682245 2.182634 4.159653 7.181441 5.601342 7.101978 4.842263 5.601803 7.213324 2.506321 4.350292 0.000000 9.302646 5.996778 6.681779 5.492818 2.747914 3.215767 4.493604 5.368160 7.780468 8.611503 5.475277 2.153235 9.279519 9.064923 10.264560 10.070235 1.103296 10.633175 7.835795 4.535748 6.343731 5.067717 8.288307 7.864324 3.432938 8.781478 10.887315 10.567925 0.000000 8.970617 5.023478 6.070635 4.464826 3.369036 2.576616 4.041300 4.899703 6.915861 7.734792 4.725868 2.207735 8.612170 7.975011 9.577827 9.003767 1.103291 9.757467 7.070063 4.502500 5.934308 4.879523 7.279190 7.217563 2.304688 7.527961 10.337128 9.382746 1.797919 0.000000 8.699580 5.084962 6.792529 5.655379 2.793904 3.166213 4.465973 4.883178 6.823549 7.883753 5.575068 2.153737 8.695198 8.396430 9.828822 9.562229 1.103892 10.225679 8.005007 4.805501 5.959532 4.476190 7.165348 6.874307 3.393972 8.022069 10.530445 10.092776 1.777133 1.794606 0.000000 5.067370 6.490605 5.091910 6.692531 9.654596 8.303860 7.065742 6.577612 5.471912 3.961061 6.195911 9.485989 3.429880 3.439517 2.171664 2.187546 10.730857 1.095244 4.433885 7.432252 5.722467 7.474732 5.927274 6.003864 8.378139 4.350444 2.507426 2.525725 11.507168 10.640398 11.190479 0.000000 6.046858 4.563517 2.129155 2.700405 6.910375 5.018313 4.110579 4.502764 4.961993 4.092389 2.697088 6.366066 4.486166 3.434070 4.362622 3.263059 7.382177 3.777778 1.101901 4.645421 4.192855 5.592774 5.574908 5.766511 4.797390 3.629862 5.115970 3.359537 8.069261 7.077104 8.071310 4.214007 0.000000 5.428088 5.349898 2.057399 3.813196 7.128802 5.680489 4.452955 4.737805 5.427323 4.351699 3.302964 6.882619 4.151258 4.085784 3.717559 3.650424 8.115627 3.444501 1.098071 4.599463 4.083992 5.722185 6.247923 5.976856 5.746077 4.690978 4.126789 4.021516 8.686391 8.019322 8.831923 3.683559 1.814101 0.000000 6.817285 5.609828 2.129977 2.782380 6.754165 5.062036 4.159384 4.992328 6.250012 5.473573 2.754474 6.293623 5.602040 5.090305 5.409963 4.879362 7.326026 5.047223 1.102798 4.318185 4.697324 5.973364 7.015606 6.883764 4.918792 5.361989 5.908476 5.023866 7.792610 7.083706 8.183978 5.311684 1.803343 1.819571 0.000000 0.3844518 0.1675616 0.1407271 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11175 NPrTT= 55377 LenC2= 9990 LenP2D= 31415. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 8.82D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1195.36082386624 -1195.28672170670 0.074102159538 -1195.61713296050 -0.330411253799 -1195.59037064981 0.026762310689 -1195.73166233049 -0.141291680681 -1195.75442573994 -0.022763409448 -1195.75518418891 -0.000758448972 -1195.75555646770 -0.000372278787 -1195.75557650729 -0.000020039595 -1195.75557742744 -0.000000920148 -1195.75557753466 -0.000000107221 -1195.75557755315 -0.000000018488 -1195.75557755538 -0.000000002232 -1195.75557755557 -0.000000000187 -1195.75557755559 -0.000000000025 -1195.75557756 15 1.183020641763e+03 -5.990652761868e+03 2.018080989782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451149. IVT= 181475 IEndB= 181475 NGot= 939524096 MDV= 580316416 LenX= 580316416 LenY= 580262614 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.39157053e+00 -1.85969557e-01 -5.82790435e-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 33 34 35 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004408987 0.008099952 0.018769536 -0.008588621 -0.041975720 -0.005410045 -0.003895772 0.008503035 0.015516774 0.013257256 -0.043146649 -0.052396086 -0.037838024 0.052485324 0.029443632 -0.003087163 0.004930843 0.005521343 -0.017147297 0.006747733 -0.009178109 -0.010596771 0.022459222 0.019813565 0.018223588 -0.005515319 0.019697702 0.006467112 -0.001161781 0.005109040 -0.022063129 0.034355677 0.046796624 0.044454128 -0.038489195 -0.023271047 0.003062321 -0.000167170 -0.006162834 0.000605037 -0.004444382 -0.002636840 0.003193684 0.011663424 0.001331399 0.003926641 -0.004810711 -0.010739944 -0.014775753 -0.011446161 -0.003725679 0.005980163 0.004962707 -0.005742970 0.004587608 0.005461284 0.000757297 0.009478079 -0.016897824 -0.005076979 -0.000362751 -0.004335610 -0.004074553 0.000057551 0.000695607 -0.004664066 -0.004726446 0.003885063 -0.003304495 -0.000643432 0.001635924 -0.005485636 -0.000742526 -0.001903912 -0.002950941 -0.001323650 -0.002316165 0.000869754 -0.000024874 0.001595986 0.001398028 0.001108212 -0.001218040 -0.002880751 0.001508918 0.002178820 0.000830632 0.003034302 0.000122814 -0.003979979 0.003936815 -0.002550262 0.002049255 0.001784310 0.003242925 -0.002177904 0.001953924 0.000082895 -0.002612814 0.003827979 0.003771139 -0.004533860 -0.000222431 0.003498529 -0.006899050 0.052485324 0.015212324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.78123841596 -1195.78126922325 -0.000030807299 -1195.78126910166 0.000000121593 -1195.78126935615 -0.000000254489 -1195.78126938207 -0.000000025917 -1195.78126939460 -0.000000012534 -1195.78126939511 -0.000000000509 -1195.78126939519 -0.000000000075 -1195.78126939518 0.000000000004 -1195.78126940 9 1.181991256387e+03 -5.894869463719e+03 1.970774383424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451149. IVT= 181475 IEndB= 181475 NGot= 939524096 MDV= 580316416 LenX= 580316416 LenY= 580262614 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= 26796 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 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 -88.081223 -18.823553 -18.777729 -18.727893 -14.027924 -10.044823 -10.000864 -9.974947 -9.970144 -9.959585 -9.944757 -9.939196 -9.931616 -9.929538 -9.929425 -9.926915 -9.926311 -9.899876 -7.681718 -5.705257 -5.700591 -5.690392 -1.026417 -0.949436 -0.942145 -0.849911 -0.813613 -0.757014 -0.747499 -0.725978 -0.688340 -0.680543 -0.673284 -0.650530 -0.615094 -0.575094 -0.560574 -0.542430 -0.532284 -0.518094 -0.476745 -0.473537 -0.450357 -0.443597 -0.430156 -0.422571 -0.420011 -0.416993 -0.405683 -0.398175 -0.391560 -0.390950 -0.384879 -0.377450 -0.372818 -0.358578 -0.350330 -0.349336 -0.336128 -0.333754 -0.329994 -0.322764 -0.316664 -0.304592 -0.287527 -0.279532 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0.860734 0.887028 0.894726 0.914363 0.937947 0.954917 0.963004 0.967440 0.991827 1.002247 1.025177 1.051626 1.059587 1.081198 1.092768 1.094857 1.104219 1.116559 1.128366 1.147555 1.161657 1.195567 1.200588 1.240125 1.257136 1.270249 1.293105 1.313779 1.450154 1.484397 1.655562 1.679500 1.725901 5.159307 5.184715 5.277168 7.408342 7.904853 22.279316 22.377246 22.413058 22.497214 22.512311 22.546004 22.579106 22.604673 22.612605 22.628603 22.642041 22.659134 22.759303 31.483576 41.496751 41.528660 41.556400 191.661885 121.096311 29.115725 29.117055 29.117854 22.045229 15.956547 15.959093 15.956771 15.957727 15.958274 15.955562 15.956338 15.954900 15.956006 15.956345 15.954769 15.955798 15.955232 18.393427 17.453390 17.460752 17.473952 2.489058 2.730207 2.501284 2.129189 1.360240 0.883379 1.638183 1.579364 1.736808 1.539085 1.560345 1.585144 1.644627 1.640489 1.538703 1.511737 1.826914 1.628866 1.586093 1.038013 1.307065 1.252376 1.739469 1.315907 1.618226 1.434804 1.564115 1.192934 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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|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 -88.08122 -18.82355 -18.77773 -18.72789 -14.02792 -10.04482 -10.00086 -9.97495 -9.97014 -9.95959 -9.94476 -9.93920 -9.93162 -9.92954 -9.92943 -9.92692 -9.92631 -9.89988 -7.68172 -5.70526 -5.70059 -5.69039 -1.02642 -0.94944 -0.94214 -0.84991 -0.81361 -0.75701 -0.74750 -0.72598 -0.68834 -0.68054 -0.67328 -0.65053 -0.61509 -0.57509 -0.56057 -0.54243 -0.53228 -0.51809 -0.47674 -0.47354 -0.45036 -0.44360 -0.43016 -0.42257 -0.42001 -0.41699 -0.40568 -0.39817 -0.39156 -0.39095 -0.38488 -0.37745 -0.37282 -0.35858 -0.35033 -0.34934 -0.33613 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21459 0.78701 1.31244 1.34745 0.99995 0.51478 0.52775 0.24039 0.02049 0.02468 0.01334 0.74106 1.22732 0.97814 1.00821 1.07363 0.87156 1.79009 1.79790 1.80642 0.21263 0.21153 0.21010 0.58732 0.68573 0.79613 0.39942 0.62472 0.82515 1.13239 0.85928 0.95187 0.89253 1.13008 1.12640 1.16199 0.31960 0.31404 0.36726 1.13254 0.85915 0.97621 0.85716 1.14134 1.13871 1.09585 0.41067 0.38601 0.24657 1.13251 0.85922 0.97092 0.86393 1.22106 1.11949 1.03875 0.43319 0.37064 0.27161 1.15917 0.83114 0.82652 0.70427 1.02727 1.05177 1.03365 0.23504 0.29628 0.23033 1.17431 0.81407 0.73111 0.60369 0.86564 0.86620 0.87905 0.06132 0.11651 0.03662 1.17434 0.81413 0.71729 0.79215 0.88450 0.85042 0.90359 0.15230 0.15864 0.18658 1.17430 0.81414 0.70846 0.88485 0.82162 0.91396 0.92007 0.14661 0.21974 0.25250 1.17441 0.81397 0.75731 0.35492 0.81097 0.87854 0.88970 0.10101 -0.20680 -0.16439 1.17464 0.81391 0.80329 0.27172 0.76977 0.76538 0.89742 0.11737 0.10811 0.06188 1.17459 0.81423 0.79653 0.22662 0.81856 0.82854 0.82121 0.09743 0.10026 0.06047 1.17455 0.81386 0.74371 0.74580 0.83712 0.92135 0.75488 0.22874 0.12909 0.05173 1.17441 0.81404 0.75501 0.55174 0.80420 0.91888 0.88254 0.15089 0.19603 0.06716 1.17440 0.81408 0.75715 0.51307 0.80559 0.91298 0.89403 0.13835 0.15038 0.02552 1.17440 0.81416 0.75481 0.52427 0.80962 0.88919 0.91028 0.18724 0.00596 0.17234 1.17419 0.81433 0.72650 0.71303 0.91655 0.89682 0.92505 0.20836 0.18650 0.21049 1.17442 0.81416 0.75619 0.53334 0.81103 0.90732 0.88435 0.21482 0.09470 0.05183 1.17437 0.81430 0.75277 0.67836 0.88402 0.94572 0.79844 0.15306 0.18715 0.10471 0.50264 0.19949 0.50695 0.19855 0.50701 0.17917 0.50681 0.21766 0.50657 0.20724 0.48273 0.17415 0.51318 0.23470 0.51221 0.23369 0.51493 0.24841 0.50400 0.24430 0.51024 0.27230 0.50367 0.24236 0.51459 0.24588 0.50956 0.24036 0.51251 0.24837 0.50999 0.24871 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 33 34 35 Br S O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.002874 0.152930 -0.255436 -0.244214 -0.281330 -0.395459 -0.148518 -0.633933 -0.856241 0.590367 0.216519 0.261572 -0.400824 -0.314892 -0.185542 -0.242277 -0.771825 -0.242172 -0.492905 0.297865 0.294504 0.313822 0.275533 0.286184 0.343128 0.252119 0.254101 0.236664 0.251700 0.217457 0.253963 0.239524 0.250078 0.239117 0.241296 0.00000 1.33415367e+00 3.76330641e-01 -1.32175670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3911 0.9565 -3.3596 4.8684 -128.5870 -118.9805 -134.6509 7.1033 2.9349 -3.9112 -1.1808 8.4257 -7.2448 7.1033 2.9349 -3.9112 8.3021 36.0223 -156.6820 -3.0215 -5.7291 -128.3453 27.1258 21.1976 -63.5248 -15.8920 -5659.4153 -1603.5439 -2168.0798 -591.2732 -141.4838 -727.1673 8.5135 -333.7200 -8.1330 -1006.0726 -1411.4512 -603.4282 26.5105 -84.8476 -299.9205 0 -1195.7812694 6.905E-9 1.676E-5 -0.8779209,6.2642672,-5.3863464,5.2811584,2.1820385,-2.90785 C01 [X(C13H16Br1N1O3S1)] 1.3341537 0.3763306 -1.3217567 @ -0.000001179 -0.000007993 0.000002207 -0.000042264 -0.000019298 -0.000019053 -0.000002201 -0.000003947 0.000003583 -0.000009567 0.000001063 0.000020791 -0.000001925 -0.000010740 0.000004129 -0.000016621 0.000014824 0.000017152 -0.000002981 -0.000036886 0.000030175 -0.000018065 0.000018845 -0.000026499 0.000099767 0.000047344 0.000028121 -0.000022405 -0.000020804 0.000026097 0.000011885 0.000002079 -0.000027143 0.000021231 -0.000001513 -0.000022696 0.000000334 0.000020576 -0.000018074 0.000008767 0.000002686 0.000002405 -0.000005473 -0.000003957 0.000011959 -0.000000899 0.000012118 -0.000004121 0.000014428 -0.000011470 -0.000020869 -0.000001496 0.000001293 -0.000007931 0.000000463 0.000011124 0.000021406 0.000000087 -0.000002081 0.000007748 -0.000002409 -0.000002610 0.000002355 0.000007611 -0.000010890 0.000000761 -0.000013929 -0.000009346 -0.000026485 -0.000002518 -0.000006850 -0.000008298 0.000003767 -0.000006060 -0.000007562 0.000004312 0.000006256 -0.000006529 -0.000003063 0.000001813 0.000004006 -0.000003537 0.000012385 -0.000000998 0.000002800 -0.000008829 0.000008127 0.000002237 -0.000006234 0.000002894 0.000001773 -0.000012626 0.000000532 -0.000004650 0.000009947 0.000004022 -0.000006883 0.000012919 -0.000004421 -0.000010687 0.000005482 0.000001842 -0.000006708 0.000001376 0.000000368 330.11299999999983 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000186455 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.11299999999983 0 1 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32428.inp" -scrdir="/scratch/" chk=000186455-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 000186455 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000510 0.000069 0.091533 0.029229 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.432197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.3225705620 231 527 231 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 35 35 35 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 0 0 0 330.11299999999983 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619945 0.000000 5.018266 3.812260 0.000000 6.833258 3.810668 2.329468 0.000000 6.775456 4.444358 5.110075 4.890424 0.000000 6.599816 3.206680 3.648249 2.724386 2.316653 0.000000 5.374819 2.840729 2.399374 2.475402 2.807921 1.465693 0.000000 4.095801 1.900265 2.923916 3.569969 3.231277 2.518263 1.548122 0.000000 3.319003 1.907732 4.449837 5.174254 5.882085 4.962507 4.226916 2.913322 0.000000 2.968918 2.877564 3.916460 5.072353 6.668105 5.543560 4.531644 3.452816 1.511995 0.000000 5.732743 3.277461 1.381913 1.253538 4.255038 2.421004 1.532209 2.556162 4.480532 4.361619 0.000000 7.174256 4.039549 4.828407 4.067128 1.271493 1.383906 2.480909 3.216847 5.741728 6.519328 3.713930 0.000000 1.977072 3.959722 4.074987 5.763505 7.076745 6.231406 5.002917 3.929118 2.590119 1.417969 4.867697 7.135360 0.000000 4.274082 3.423825 4.016396 4.841291 7.436033 5.922647 5.018435 4.279867 2.531912 1.424213 4.438255 7.073338 2.418670 0.000000 2.897684 5.128237 4.344875 6.208882 8.118804 7.138924 5.830853 5.011038 3.888808 2.480916 5.395381 8.144213 1.412861 2.815156 0.000000 4.782471 4.718704 4.293776 5.357705 8.437845 6.869394 5.846017 5.292750 3.842979 2.477011 5.010404 8.090194 2.807111 1.407785 2.444948 0.000000 8.572618 4.993092 6.089972 4.855308 2.456467 2.464818 3.842226 4.582979 6.807784 7.693792 4.837828 1.523827 8.454843 8.124746 9.483583 9.187965 0.000000 4.232899 5.440427 4.450369 6.024031 8.748589 7.427718 6.213064 5.606213 4.376786 2.865876 5.461276 8.581532 2.438226 2.442348 1.411255 1.415436 9.820724 0.000000 5.820736 4.819807 1.485337 2.753304 6.520669 4.852774 3.780746 4.304444 5.250151 4.392513 2.432137 6.120017 4.516331 4.047467 4.363720 3.877343 7.253055 4.044073 0.000000 5.486334 3.801264 2.651690 3.171345 2.592622 2.103849 1.109681 2.139000 4.977977 5.186416 2.161741 2.666403 5.391271 5.786973 6.134268 6.491028 4.119368 6.648960 4.066278 0.000000 3.198075 2.477873 2.572753 3.920921 4.069429 3.451453 2.179227 1.101089 2.781706 2.905382 2.765135 4.197983 3.046978 3.856809 4.054261 4.699329 5.620561 4.782190 3.888521 2.479629 0.000000 4.270267 2.486693 3.904786 4.477112 2.649280 2.779349 2.170998 1.100466 3.394847 4.188242 3.494576 2.977062 4.560237 5.181266 5.739624 6.248397 4.341647 6.489444 5.335761 2.435684 1.809091 0.000000 4.160772 2.402662 5.353342 5.786836 6.605981 5.607958 5.075748 3.836823 1.103273 2.167288 5.272139 6.362410 3.360017 2.774026 4.552359 4.125515 7.256940 4.855960 6.026013 5.917690 3.850260 4.251429 0.000000 2.738396 2.475854 4.931902 5.861526 5.724121 5.248550 4.478287 2.979570 1.099695 2.183197 5.014333 5.812367 2.738590 3.459743 4.145337 4.652081 6.944289 4.926898 5.892037 5.055957 2.780496 3.133442 1.786538 0.000000 7.221544 3.418396 3.833124 2.269470 3.243519 1.024255 2.130893 3.198906 5.252989 5.771164 2.465984 2.114411 6.600963 5.912594 7.433316 6.824072 2.642545 7.534228 4.797952 2.901047 4.085731 3.637451 5.772724 5.717119 0.000000 5.133415 3.199226 4.382988 4.655845 7.428658 5.741618 5.084653 4.451076 2.695171 2.165258 4.489791 6.908248 3.408555 1.096411 3.911451 2.176038 7.791425 3.438265 4.418209 5.995879 4.292599 5.347108 2.625793 3.765046 5.580155 0.000000 2.959240 6.013970 4.921948 6.979085 8.613799 7.832480 6.453461 5.652551 4.765749 3.463867 6.085499 8.765691 2.177269 3.908820 1.093729 3.440765 10.168717 2.181018 4.939339 6.592170 4.610533 6.283622 5.476008 4.836187 8.207870 5.005086 0.000000 5.877574 5.391989 4.847459 5.592119 9.150995 7.399306 6.485369 6.099513 4.704852 3.463304 5.475783 8.684434 3.902345 2.173260 3.439405 1.095307 9.682245 2.182635 4.159653 7.181442 5.601343 7.101978 4.842263 5.601803 7.213325 2.506322 4.350292 0.000000 9.302645 5.996778 6.681778 5.492817 2.747914 3.215766 4.493603 5.368160 7.780468 8.611503 5.475277 2.153234 9.279519 9.064923 10.264560 10.070234 1.103296 10.633174 7.835795 4.535747 6.343730 5.067716 8.288306 7.864323 3.432938 8.781477 10.887314 10.567925 0.000000 8.970616 5.023477 6.070635 4.464825 3.369036 2.576616 4.041299 4.899703 6.915861 7.734791 4.725867 2.207734 8.612170 7.975011 9.577827 9.003766 1.103291 9.757467 7.070063 4.502500 5.934307 4.879523 7.279190 7.217563 2.304687 7.527960 10.337128 9.382745 1.797919 0.000000 8.699579 5.084961 6.792528 5.655378 2.793903 3.166213 4.465972 4.883178 6.823549 7.883753 5.575067 2.153736 8.695198 8.396430 9.828822 9.562228 1.103892 10.225679 8.005007 4.805501 5.959532 4.476190 7.165347 6.874307 3.393972 8.022068 10.530445 10.092777 1.777133 1.794607 0.000000 5.067370 6.490605 5.091910 6.692531 9.654596 8.303859 7.065743 6.577612 5.471912 3.961061 6.195912 9.485989 3.429879 3.439517 2.171664 2.187546 10.730856 1.095245 4.433885 7.432253 5.722467 7.474732 5.927273 6.003865 8.378139 4.350444 2.507426 2.525725 11.507168 10.640397 11.190479 0.000000 6.046857 4.563517 2.129155 2.700405 6.910375 5.018313 4.110580 4.502765 4.961994 4.092389 2.697089 6.366067 4.486166 3.434070 4.362622 3.263058 7.382177 3.777778 1.101900 4.645421 4.192855 5.592775 5.574909 5.766511 4.797391 3.629862 5.115970 3.359537 8.069261 7.077104 8.071310 4.214006 0.000000 5.428088 5.349898 2.057400 3.813195 7.128802 5.680489 4.452956 4.737805 5.427323 4.351699 3.302964 6.882620 4.151258 4.085785 3.717559 3.650424 8.115627 3.444501 1.098071 4.599463 4.083992 5.722185 6.247923 5.976856 5.746077 4.690978 4.126789 4.021517 8.686390 8.019322 8.831923 3.683560 1.814100 0.000000 6.817285 5.609827 2.129977 2.782380 6.754165 5.062036 4.159384 4.992328 6.250013 5.473573 2.754475 6.293624 5.602039 5.090305 5.409964 4.879362 7.326026 5.047223 1.102797 4.318185 4.697324 5.973365 7.015606 6.883764 4.918793 5.361988 5.908477 5.023866 7.792610 7.083705 8.183978 5.311684 1.803342 1.819571 0.000000 C13H16BrNO3S 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 0 0 0 330.11299999999983 AuxInfo=1/0/N:17,19,16,18,14,15,9,8,12,10,13,7,11,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1,17.1/rA:35BrSOO1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2;s9;s3s4s7;s5s6;s1s10;s10;s13;s14;s12;s15s16;s3;s7;s8;s8;s9;s9;s6;s14;s15;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3844518 0.1675616 0.1407271 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= 11175 NPrTT= 55377 LenC2= 9990 LenP2D= 31415. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 8.82D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1195.38990130329 -1194.66510076935 0.724800533945 -1195.40587946285 -0.740778693506 -1195.74516628042 -0.339286817566 -1195.74883879065 -0.003672510235 -1195.77794006253 -0.029101271874 -1195.78079800930 -0.002857946772 -1195.78120555060 -0.000407541306 -1195.78124819990 -0.000042649301 -1195.78125699129 -0.000008791383 -1195.78126217985 -0.000005188559 -1195.78126480282 -0.000002622974 -1195.78126501419 -0.000000211370 -1195.78126503775 -0.000000023563 -1195.78126503943 -0.000000001674 -1195.78126503981 -0.000000000381 -1195.78126503982 -0.000000000011 -1195.78126503984 -0.000000000022 -1195.78126504 18 1.181991206063e+03 -5.894869426504e+03 1.970774384839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451529. IVT= 181855 IEndB= 181855 NGot= 939524096 MDV= 580316036 LenX= 580316036 LenY= 580262234 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523511 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=365280234. 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.27D+02 7.81D+00. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.00D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.07D-01 4.96D-02. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.29D-04 1.32D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.37D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.83D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 8.78D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.148 -24.436 196.533 22.849 16.692 149.458 319.427 -32.482 382.066 69.770 68.645 295.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3036.600S Mon Oct 9 12:37:20 2017 -88.08124 -18.82355 -18.77773 -18.72789 -14.02793 -10.04483 -10.00086 -9.97494 -9.97014 -9.95958 -9.94476 -9.93920 -9.93162 -9.92954 -9.92942 -9.92691 -9.92631 -9.89988 -7.68173 -5.70527 -5.70060 -5.69041 -1.02641 -0.94943 -0.94215 -0.84991 -0.81361 -0.75701 -0.74750 -0.72598 -0.68834 -0.68054 -0.67328 -0.65053 -0.61509 -0.57509 -0.56057 -0.54243 -0.53228 -0.51809 -0.47674 -0.47353 -0.45035 -0.44360 -0.43015 -0.42257 -0.42001 -0.41699 -0.40568 -0.39817 -0.39156 -0.39095 -0.38488 -0.37745 -0.37282 -0.35858 -0.35033 -0.34934 -0.33613 -0.33375 -0.32999 -0.32276 -0.31666 -0.30459 -0.28752 -0.27953 -0.27261 -0.26205 -0.24734 -0.24274 -0.22912 -0.22161 -0.20106 -0.19164 -0.06908 -0.06101 -0.05867 -0.05687 -0.02101 0.00489 0.01457 0.02858 0.03883 0.04993 0.05223 0.06752 0.07550 0.08779 0.10002 0.10953 0.11224 0.11678 0.12368 0.12513 0.13443 0.14050 0.14285 0.14793 0.15253 0.16155 0.16414 0.16814 0.17154 0.17295 0.18060 0.19085 0.19310 0.20520 0.21008 0.21950 0.22678 0.23500 0.23712 0.24503 0.25247 0.25483 0.26808 0.27328 0.28019 0.28384 0.29595 0.29979 0.31747 0.32488 0.33029 0.33344 0.34262 0.34369 0.35141 0.35734 0.36126 0.36956 0.37612 0.37784 0.38895 0.39821 0.40572 0.40944 0.41544 0.42561 0.42708 0.44681 0.45247 0.45960 0.46480 0.46730 0.48135 0.49342 0.50492 0.51058 0.52215 0.53432 0.54323 0.56661 0.58010 0.58869 0.59921 0.60654 0.61764 0.62048 0.63656 0.65073 0.67716 0.69297 0.69812 0.72103 0.72397 0.74568 0.75373 0.78805 0.79504 0.81408 0.83648 0.84643 0.85536 0.86074 0.88704 0.89472 0.91437 0.93794 0.95492 0.96301 0.96744 0.99182 1.00225 1.02520 1.05163 1.05958 1.08120 1.09275 1.09486 1.10423 1.11656 1.12838 1.14756 1.16166 1.19556 1.20058 1.24014 1.25714 1.27024 1.29310 1.31379 1.45015 1.48441 1.65556 1.67949 1.72592 5.15931 5.18470 5.27719 7.40833 7.90487 22.27932 22.37725 22.41306 22.49722 22.51231 22.54600 22.57911 22.60467 22.61260 22.62861 22.64204 22.65913 22.75930 31.48357 41.49675 41.52866 41.55640 191.66187 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 33 34 35 Br S O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.002894 0.152951 -0.255469 -0.244170 -0.281361 -0.395512 -0.148366 -0.634005 -0.856190 0.590347 0.216408 0.261681 -0.400714 -0.315097 -0.185565 -0.242247 -0.771798 -0.242219 -0.492797 0.297847 0.294464 0.313811 0.275539 0.286180 0.343127 0.252259 0.254074 0.236664 0.251690 0.217446 0.253945 0.239543 0.250053 0.239099 0.241279 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 Br S O O O N C C C C C C C C C C C C C -0.002894 0.152951 -0.255469 -0.244170 -0.281361 -0.052385 0.149480 -0.025731 -0.294472 0.590347 0.216408 0.261681 -0.400714 -0.062838 0.068509 -0.005583 -0.048717 -0.002676 0.237634 0.00000 -1.03028873e+00 1.59349924e+00 2.57506885e-01 2.08147841e+02 -2.44358293e+01 1.96533184e+02 2.28489702e+01 1.66915740e+01 1.49457671e+02 -0.0012 -0.0004 0.0011 2.6473 4.9272 10.3615 12.4252 24.6987 32.2306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9939 24.6830 32.2280 40.2399 50.0636 63.8912 72.1229 72.8729 91.0019 97.2924 107.8917 135.2693 160.8988 170.9897 193.0954 210.1236 220.5765 275.0247 276.6641 307.5267 309.7288 348.6952 380.3213 440.7857 459.3726 492.1724 501.3136 564.7033 568.7761 589.1393 618.2666 628.2049 639.4317 653.5155 661.0189 729.1301 752.8222 765.0905 805.4876 814.4837 862.9041 883.7273 909.4968 923.4003 953.1055 953.9520 988.9898 994.4015 999.7166 1014.6211 1039.7682 1043.8485 1106.9819 1115.4139 1130.4249 1154.4695 1156.6498 1169.0917 1174.2225 1181.7542 1209.7686 1236.4950 1240.2681 1252.2637 1280.4530 1314.0992 1330.8049 1370.5849 1388.2615 1419.6287 1422.9469 1432.2138 1445.6575 1450.6842 1452.2892 1458.2130 1458.5453 1464.3218 1484.3741 1567.9960 1598.0584 1604.6862 1636.9754 2984.7517 2999.0013 3010.0950 3038.0483 3047.8824 3098.0457 3105.1679 3114.3885 3115.7812 3128.3489 3129.3500 3141.4630 3158.2611 3158.7553 3174.0633 3518.1883 6.0726 10.3928 5.1511 5.6957 3.3128 1.4344 2.2328 2.4140 2.2036 4.4164 3.9980 5.2535 3.7086 6.1141 5.3126 4.2786 4.1788 5.5578 4.9543 4.7653 3.4588 4.1353 3.0145 3.3568 4.2172 4.2277 3.7654 5.0321 4.9392 2.4637 1.9260 2.7501 5.7430 4.9313 4.3462 3.4393 5.4897 1.3136 4.7095 3.9946 1.3953 1.8750 2.0393 3.8594 6.4315 1.3872 1.3271 1.6202 7.0160 2.2775 2.1696 1.6560 1.6375 1.2669 1.8144 1.4245 1.1316 3.2705 1.0794 1.5702 2.3483 1.2532 1.3268 1.6809 1.4065 1.4601 1.7097 7.6461 1.2302 2.1127 1.1818 1.1245 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