Gaussian 09 GINC-KIMIK2067 CBGUSER 000287426 EM64L-G09RevD.01 15-Apr-2018 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 311.91379999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24229.inp" -scrdir="/scratch/" chk=000287426.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 000287426 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 79 79 16 16 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 78.9183361 15.9949146 15.9949146 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 3 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 (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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 6 7 5 13 5 14 6 7 8 15 9 16 10 17 18 11 19 20 12 21 22 12 23 24 25 26 14 27 28 29 30 1.991 1.9949 1.4439 1.4474 1.4377 1.4511 1.5472 1.54 1.5248 1.1178 1.5217 1.1201 1.5363 1.1105 1.1151 1.5354 1.1167 1.1106 1.5351 1.1124 1.107 1.5341 1.1069 1.1136 1.1068 1.1093 1.5301 1.1041 1.1025 1.1019 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 5 5 3 3 3 4 4 6 1 1 1 5 5 8 2 2 2 5 5 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 3 3 3 14 14 27 4 4 4 13 13 29 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 4 6 7 6 7 7 5 8 15 8 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 110.9146 110.8497 106.2832 105.7166 107.2631 106.9505 112.4922 117.4043 108.1352 107.9198 105.01 117.8603 106.8953 110.2729 108.6295 109.038 103.501 116.3413 107.9265 110.6175 113.7722 108.5811 110.4066 109.4768 109.3392 104.8806 114.5244 108.3395 109.3131 110.1205 109.4684 104.6012 113.038 110.5729 109.1796 109.3289 109.0866 105.3376 113.6215 109.2811 110.0419 109.212 109.1222 105.2196 113.5018 110.1356 108.6384 110.2064 108.6092 105.4057 105.4661 106.2046 105.0356 114.1308 114.493 110.5888 105.5727 104.9986 106.1109 114.4564 114.1032 110.6703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 5 5 5 14 14 14 5 5 5 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 1 1 1 5 5 5 15 15 15 2 2 2 5 5 5 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 5 5 13 13 13 5 5 5 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 6 7 14 27 28 3 6 7 13 29 30 1 8 15 1 8 15 1 8 15 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 4 29 30 4 29 30 4 29 30 -9.4831 -122.919 111.0555 5.8401 -115.6358 127.1542 9.5008 122.0852 -107.6002 -5.945 -127.2507 115.5063 -53.8746 -176.5137 58.7257 -166.8459 70.515 -54.2456 65.6729 -56.9662 178.2732 -62.4543 174.108 49.1378 54.0622 -69.3754 165.6544 178.8195 55.3818 -69.5884 -172.7021 65.127 -49.3377 -49.9537 -172.1246 73.4106 73.1174 -49.0535 -163.5182 -71.3692 165.293 51.8657 51.8567 -71.4812 175.0915 175.4463 52.1084 -61.3188 108.4333 -14.5088 -129.9564 -129.8917 107.1662 -8.2813 -15.5106 -138.4527 106.0997 -109.1839 128.5744 13.5084 13.192 -109.0496 135.8844 127.6648 5.4232 -109.6428 -69.8323 54.2653 169.2434 53.7977 177.8953 -67.1266 168.505 -67.3975 47.5807 68.9258 -55.1334 -170.1335 -168.7944 67.1464 -47.8536 -54.2714 -178.3306 66.6693 0.0487 115.0026 -116.0726 116.2307 -128.8153 0.1095 -114.9019 0.052 128.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6555 NPrTT= 31687 LenC2= 6387 LenP2D= 22101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 1.78D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00353 0.00431 0.00493 0.00577 0.00738 0.01267 0.01946 0.02250 0.03279 0.03415 0.03837 0.04026 0.04238 0.04374 0.04460 0.04580 0.04730 0.04789 0.04838 0.05027 0.05414 0.05440 0.05541 0.06097 0.06489 0.06951 0.07684 0.08355 0.08632 0.08714 0.09070 0.09138 0.09186 0.09460 0.10152 0.11032 0.11069 0.11381 0.11466 0.12269 0.12625 0.12639 0.13044 0.13420 0.14013 0.14620 0.16255 0.16589 0.18959 0.20158 0.21202 0.22213 0.24380 0.25848 0.27582 0.27827 0.28227 0.28652 0.28872 0.29623 0.29787 0.31455 0.31572 0.31822 0.31932 0.32083 0.32428 0.32486 0.32578 0.32608 0.32793 0.32915 0.32934 0.33065 0.33252 0.33461 0.33501 0.33647 0.34355 0.35382 0.36602 0.38432 0.39989 RFO step: Lambda=-1.09396484D-06. 1 2 3 0.00205413 0.00000365 0.00000000 0.00000993 0.00000960 0.00000960 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 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 A60 A61 A62 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.89935 3.88977 2.79528 2.80254 2.79422 2.80767 2.95432 2.91919 2.92159 2.08474 2.90528 2.08309 2.94900 2.09076 2.08574 2.94176 2.09508 2.08764 2.93084 2.08549 2.09333 2.92975 2.09153 2.08681 2.09947 2.09552 2.90413 2.08587 2.08193 2.09211 2.08035 1.89411 1.87605 1.85480 1.85425 1.91066 1.86650 1.94500 2.02330 1.90781 1.85849 1.77361 2.13330 1.82820 1.93014 1.90152 1.88951 1.77219 2.07820 1.86319 1.93459 2.05269 1.83245 1.91858 1.90805 1.90229 1.83698 2.04384 1.87360 1.85330 1.92471 1.91983 1.83616 2.00145 1.92951 1.87132 1.91499 1.87476 1.86562 2.00850 1.88854 1.91205 1.87556 1.91680 1.85576 2.04829 1.89275 1.88058 1.89856 1.88187 1.85235 1.80411 1.91299 1.86597 1.95417 1.98511 1.93398 1.80234 1.92112 1.85717 1.95966 1.99140 1.92482 -0.11241 -2.09606 1.99019 0.42752 -1.65856 2.52738 -0.26562 1.70960 -2.34588 0.52249 -1.57291 2.62469 -0.97110 3.12708 0.91798 -2.94670 1.15148 -1.05761 1.15556 -1.02944 3.04465 -1.08376 3.02221 0.81723 0.96295 -1.21427 2.86394 3.10303 0.92581 -1.27917 -2.94635 1.21140 -0.75648 -0.73928 -2.86472 1.45059 1.42385 -0.70158 -2.66947 -1.29598 2.81261 0.85550 0.88703 -1.28756 3.03851 3.05774 0.88315 -1.07397 1.73492 -0.44097 -2.46857 -2.46223 1.64507 -0.38254 -0.46295 -2.63884 1.61674 -1.82087 2.36484 0.34861 0.32776 -1.76972 2.49724 2.34525 0.24778 -1.76845 -1.16595 0.99284 2.99082 1.01758 -3.10682 -1.10884 3.03948 -1.08492 0.91306 1.15313 -1.00272 -3.00431 -3.02545 1.10189 -0.89971 -1.01385 3.11349 1.11190 -0.57407 1.49472 -2.58205 1.48346 -2.73094 -0.52452 -2.59062 -0.52184 1.68458 -0.00009 0.00007 0.00006 -0.00013 -0.00010 -0.00030 -0.00003 0.00005 -0.00001 -0.00001 0.00013 -0.00004 -0.00003 -0.00003 0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00005 0.00000 -0.00008 0.00005 -0.00007 0.00003 0.00002 0.00010 0.00002 0.00002 0.00004 0.00002 -0.00006 0.00008 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00007 0.00003 -0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00007 -0.00002 0.00001 -0.00001 0.00002 0.00009 -0.00006 -0.00001 0.00000 -0.00005 0.00003 -0.00006 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00007 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00009 0.00001 -0.00004 0.00008 0.00005 0.00002 -0.00006 -0.00003 -0.00006 -0.00011 -0.00005 0.00006 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00004 0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00008 -0.00001 0.00006 -0.00001 -0.00006 0.00002 -0.00006 -0.00021 -0.00046 0.00022 0.00007 0.00017 0.00000 0.00003 0.00002 -0.00025 -0.00001 -0.00012 0.00001 -0.00021 -0.00006 0.00017 -0.00004 0.00014 -0.00010 -0.00012 0.00014 0.00007 -0.00018 0.00005 0.00000 0.00004 0.00005 -0.00025 0.00002 0.00002 0.00010 -0.00005 -0.00061 -0.00079 -0.00021 0.00000 -0.00009 0.00027 -0.00014 0.00016 0.00012 -0.00018 0.00015 -0.00022 0.00017 0.00004 -0.00017 0.00011 0.00007 0.00010 0.00012 -0.00025 -0.00022 -0.00020 0.00024 -0.00006 0.00011 0.00015 0.00016 0.00001 -0.00018 0.00012 -0.00011 -0.00002 0.00007 0.00001 -0.00023 -0.00006 0.00010 0.00011 -0.00014 0.00033 -0.00010 0.00011 -0.00020 0.00003 -0.00014 -0.00006 0.00001 0.00005 0.00001 0.00015 -0.00063 0.00000 0.00054 0.00008 0.00002 -0.00004 -0.00105 0.00096 -0.00008 0.00008 0.00019 -0.00012 0.00090 0.00068 0.00055 0.00229 0.00255 0.00227 -0.00380 -0.00378 -0.00348 0.00516 0.00518 0.00485 0.00050 0.00084 0.00078 0.00062 0.00097 0.00091 0.00048 0.00082 0.00076 -0.00088 -0.00096 -0.00080 -0.00129 -0.00137 -0.00121 -0.00091 -0.00100 -0.00084 -0.00034 0.00003 -0.00015 -0.00054 -0.00017 -0.00035 -0.00044 -0.00007 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-0.00054 0.00004 0.00035 -0.00125 -0.00109 -0.00113 -0.00153 -0.00137 -0.00141 -0.00127 -0.00111 -0.00114 0.00025 0.00016 0.00013 -0.00008 -0.00017 -0.00021 -0.00026 -0.00035 -0.00039 0.00204 0.00174 0.00196 0.00194 0.00163 0.00186 0.00227 0.00197 0.00219 0.00174 0.00131 0.00124 0.00151 0.00108 0.00101 0.00193 0.00150 0.00143 0.00212 0.00246 0.00252 0.00239 0.00273 0.00279 0.00217 0.00251 0.00257 0.00015 -0.00019 -0.00034 0.00047 0.00013 -0.00002 0.00043 0.00010 -0.00005 -0.00317 -0.00286 -0.00258 -0.00309 -0.00277 -0.00249 -0.00342 -0.00311 -0.00282 -0.00446 -0.00389 -0.00518 -0.00358 -0.00302 -0.00430 -0.00400 -0.00343 -0.00472 3.89872 3.89021 2.79576 2.80220 2.79423 2.80676 2.95417 2.91954 2.92145 2.08469 2.90579 2.08296 2.94882 2.09068 2.08578 2.94168 2.09509 2.08758 2.93080 2.08561 2.09337 2.92969 2.09169 2.08666 2.09961 2.09560 2.90431 2.08587 2.08198 2.09223 2.08048 1.89346 1.87594 1.85440 1.85390 1.91136 1.86698 1.94463 2.02320 1.90806 1.85823 1.77420 2.13277 1.82847 1.93004 1.90145 1.88931 1.77221 2.07842 1.86348 1.93431 2.05240 1.83222 1.91854 1.90840 1.90239 1.83712 2.04468 1.87338 1.85298 1.92461 1.91952 1.83618 2.00117 1.92968 1.87140 1.91537 1.87446 1.86557 2.00857 1.88884 1.91203 1.87508 1.91707 1.85558 2.04918 1.89233 1.88064 1.89808 1.88173 1.85238 1.80310 1.91414 1.86630 1.95439 1.98456 1.93387 1.80169 1.92200 1.85827 1.95946 1.99098 1.92426 -0.11634 -2.10019 1.98597 0.43261 -1.65372 2.53151 -0.26468 1.71017 -2.34535 0.52469 -1.57054 2.62659 -0.97223 3.12654 0.91775 -2.94741 1.15135 -1.05744 1.15502 -1.02940 3.04499 -1.08501 3.02112 0.81610 0.96142 -1.21564 2.86253 3.10176 0.92471 -1.28031 -2.94609 1.21156 -0.75636 -0.73936 -2.86489 1.45038 1.42359 -0.70193 -2.66985 -1.29394 2.81435 0.85746 0.88897 -1.28593 3.04036 3.06001 0.88511 -1.07178 1.73666 -0.43966 -2.46733 -2.46072 1.64615 -0.38152 -0.46102 -2.63734 1.61817 -1.81875 2.36730 0.35113 0.33015 -1.76698 2.50003 2.34743 0.25029 -1.76588 -1.16580 0.99265 2.99048 1.01805 -3.10669 -1.10886 3.03991 -1.08482 0.91301 1.14996 -1.00557 -3.00688 -3.02854 1.09911 -0.90220 -1.01727 3.11038 1.10907 -0.57853 1.49082 -2.58723 1.47988 -2.73395 -0.52882 -2.59462 -0.52527 1.67986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000045 0.009268 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.693156e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 6 7 5 13 5 14 6 7 8 15 9 16 10 17 18 11 19 20 12 21 22 12 23 24 25 26 14 27 28 29 30 2.0634 2.0584 1.4792 1.483 1.4786 1.4858 1.5634 1.5448 1.546 1.1032 1.5374 1.1023 1.5605 1.1064 1.1037 1.5567 1.1087 1.1047 1.5509 1.1036 1.1077 1.5504 1.1068 1.1043 1.111 1.1089 1.5368 1.1038 1.1017 1.1071 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 A60 A61 A62 5 5 3 3 3 4 4 6 1 1 1 5 5 8 2 2 2 5 5 9 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 3 3 3 14 14 27 4 4 4 13 13 29 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 4 6 7 6 7 7 5 8 15 8 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 108.5245 107.4896 106.2724 106.2409 109.4725 106.9426 111.44 115.9267 109.3092 106.4837 101.6205 122.2293 104.7482 110.5886 108.9489 108.2609 101.5392 119.072 106.753 110.844 117.6106 104.9914 109.9263 109.3232 108.9933 105.2509 117.1032 107.3495 106.1862 110.2777 109.9981 105.2042 114.6745 110.5529 107.2186 109.7209 107.4161 106.8924 115.0787 108.2053 109.5522 107.4614 109.8247 106.3272 117.3581 108.4468 107.749 108.7794 107.8233 106.132 103.3677 109.6062 106.912 111.9657 113.7384 110.8088 103.2663 110.072 106.408 112.28 114.0987 110.284 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 5 5 5 14 14 14 5 5 5 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 1 1 1 5 5 5 15 15 15 2 2 2 5 5 5 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 3 3 3 27 27 27 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 13 13 13 5 5 5 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 6 7 14 27 28 3 6 7 13 29 30 1 8 15 1 8 15 1 8 15 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 4 29 30 4 29 30 4 29 -6.4406 -120.0952 114.0297 24.495 -95.0283 144.8084 -15.2187 97.9531 -134.409 29.9364 -90.1209 150.3835 -55.6401 179.1684 52.5965 -168.8333 65.9751 -60.5968 66.2089 -58.9826 174.4454 -62.0949 173.1598 46.8238 55.173 -69.5724 164.0917 177.7904 53.0451 -73.2909 -168.8132 69.4081 -43.3432 -42.3575 -164.1361 83.1125 81.5808 -40.1978 -152.9492 -74.254 161.151 49.0163 50.8232 -73.7718 174.0936 175.1957 50.6007 -61.534 99.4037 -25.2656 -141.4387 -141.0753 94.2554 -21.9177 -26.5251 -151.1943 92.6326 -104.3281 135.4953 19.9741 18.7793 -101.3973 143.0815 134.3732 14.1967 -101.3246 -66.8038 56.8857 171.3614 58.303 -178.0075 -63.5318 174.1492 -62.1613 52.3144 66.0696 -57.4514 -172.1341 -173.3457 63.1334 -51.5493 -58.0893 178.3897 63.707 -32.8916 85.641 -147.9404 84.9961 -156.4713 -30.0527 -148.4318 -29.8992 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 311.91379999999987 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.165451 0.000000 2.992437 3.139145 0.000000 4.150453 3.135067 2.305610 0.000000 2.876724 2.883445 1.443924 1.437651 0.000000 1.990967 4.359066 2.385198 2.399536 1.547230 0.000000 3.404107 1.994916 2.403424 2.476400 1.540039 2.638008 0.000000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21268 0.76662 1.34805 1.29746 1.01517 0.50815 0.49308 0.24464 0.03745 0.03063 0.02341 1.21171 0.76518 1.26578 1.06007 1.33869 0.45805 0.28739 0.52032 0.03617 0.02386 0.03443 1.13234 0.85933 0.94050 0.92808 0.95836 1.33248 1.14575 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0.50552 0.23848 0.51635 0.27932 0.51638 0.27629 0.50536 0.24674 0.51624 0.27981 0.51514 0.27548 0.51381 0.23882 0.51714 0.25199 0.51789 0.25181 0.51415 0.23785 -0.6402 -0.0782 2.9052 2.9760 -98.3039 -109.7990 -102.3613 0.9510 8.5929 -3.6000 5.1841 -6.3109 1.1268 0.9510 8.5929 -3.6000 -12.7483 5.1872 67.7928 -15.2951 4.7088 38.6386 -3.5459 6.1751 37.2485 1.4409 -1697.8007 -1753.0779 -952.5487 -65.0473 73.7754 -63.0463 -143.3853 43.8771 -123.5270 -567.3759 -445.2127 -459.8912 -47.1890 24.6318 -33.6000 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 0 311.91379999999987 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310766 0.000000 3.124039 3.243088 0.000000 4.285047 3.194768 2.366457 0.000000 2.972423 2.947592 1.479198 1.478637 0.000000 2.063445 4.430398 2.434262 2.444944 1.563360 0.000000 3.474520 2.058379 2.469367 2.498502 1.544768 2.634806 0.000000 2.908334 5.231911 3.910290 3.185953 2.722564 1.546038 3.339414 0.000000 4.142948 2.929802 3.902217 3.229661 2.656677 3.219235 1.537407 3.181967 0.000000 4.398321 5.309133 4.616937 3.028705 3.253811 2.657420 3.773902 1.560546 3.294433 0.000000 5.157809 3.554230 4.622668 3.083163 3.219147 3.706821 2.639647 3.296240 1.556714 2.649338 0.000000 5.163910 4.940216 5.220964 3.531079 3.744643 3.612039 3.645414 2.619442 2.621627 1.550934 1.550358 0.000000 4.509560 3.509258 1.483038 2.370053 2.404444 3.470983 3.441556 4.833974 4.806471 5.185990 5.179625 5.812443 0.000000 4.865345 3.897275 2.369604 1.485754 2.390462 3.240214 3.623035 4.260782 4.630014 4.218482 4.547189 4.937683 1.536800 0.000000 2.528224 5.068140 2.532297 2.614045 2.130554 1.103199 3.516697 2.192451 4.238214 3.101849 4.543304 4.324023 3.255154 2.921732 0.000000 3.067062 2.521868 2.567771 3.402499 2.140817 2.952960 1.102323 3.796141 2.187416 4.557875 3.576369 4.497829 3.793963 4.321260 3.840510 0.000000 3.068400 6.259459 4.534307 3.991785 3.566184 2.121142 4.355673 1.106382 4.266663 2.191349 4.351130 3.462902 5.425131 4.833617 2.334915 4.698120 0.000000 2.879916 5.304365 4.379880 3.889828 3.176760 2.184389 3.310019 1.103723 2.840635 2.185098 3.231897 2.652166 5.487366 5.093023 3.064114 3.588596 1.756337 0.000000 3.611372 3.895014 4.234959 3.804433 3.000229 3.026305 2.146933 2.709356 1.108671 3.157103 2.201998 2.652961 5.343542 5.185702 4.116521 2.430212 3.689569 2.040344 0.000000 4.886542 2.903117 4.596232 4.125677 3.540793 4.238565 2.128605 4.239568 1.104732 4.333708 2.195465 3.435846 5.479551 5.460326 5.267782 2.480285 5.302462 3.759289 1.758411 0.000000 4.728688 5.075502 4.274487 2.355953 3.032533 2.735652 3.829377 2.205099 3.667814 1.103593 2.901630 2.185963 4.544145 3.369439 2.899008 4.724716 2.770010 3.061068 3.807325 4.714671 0.000000 5.051224 6.411606 5.587298 4.016120 4.290401 3.471206 4.859808 2.164679 4.289976 1.107741 3.555640 2.158919 6.119702 5.062587 3.738458 5.592182 2.289741 2.713338 4.014483 5.284782 1.776361 0.000000 6.114727 3.974671 5.594463 4.077636 4.247385 4.788443 3.436008 4.292152 2.173690 3.554741 1.106791 2.158325 6.106935 5.499621 5.647885 4.281800 5.315694 4.079136 2.801468 2.294917 3.851211 4.308024 0.000000 5.456346 3.127012 4.276641 2.424102 2.990370 3.783378 2.679281 3.674388 2.189396 2.901855 1.104295 2.187314 4.532801 3.779745 4.436915 3.755257 4.707398 3.895903 3.038636 2.809569 2.718198 3.856836 1.769644 0.000000 5.231419 5.553448 5.843865 4.453637 4.381445 4.036581 4.090983 2.830431 2.844712 2.174890 2.178739 1.110993 6.624791 5.880235 4.851815 4.753493 3.552073 2.458677 2.505266 3.500646 3.090861 2.485642 2.497096 3.095172 0.000000 6.215632 5.573042 6.052219 4.085083 4.602763 4.545316 4.559329 3.541393 3.542858 2.164170 2.164648 1.108900 6.446409 5.392032 5.119554 5.487852 4.248824 3.686394 3.704900 4.230449 2.516034 2.408010 2.404106 2.519738 1.774424 0.000000 5.245984 2.970988 2.125170 2.850934 2.949927 4.280445 3.549904 5.581977 4.927571 5.821233 5.322476 6.202282 1.103795 2.202075 4.243846 3.890870 6.294171 6.126511 5.627987 5.412383 5.185165 6.819139 6.115954 4.598605 7.029531 6.791207 0.000000 4.793938 4.521231 2.088962 3.313856 3.265471 4.025005 4.395936 5.459230 5.794359 5.938770 6.211788 6.730231 1.101709 2.222312 3.567819 4.592625 5.879192 6.164330 6.230010 6.484695 5.281029 6.788096 7.170777 5.590196 7.518380 7.370796 1.815527 0.000000 4.842523 4.924185 2.862506 2.135924 2.900499 3.220703 4.338251 4.161200 5.257168 4.177669 5.118266 5.194145 2.208513 1.107098 2.560083 4.973493 4.490555 5.130718 5.637317 6.193020 3.295033 4.842612 6.131751 4.450332 6.102829 5.622073 3.103951 2.456721 0.000000 5.931039 4.095186 3.312770 2.084091 3.273551 4.235367 4.265221 5.092118 5.149919 4.764881 4.834259 5.309577 2.226040 1.100873 3.962000 5.062561 5.705593 5.916067 5.848499 5.891178 3.805478 5.569739 5.657379 3.891813 6.339226 5.573727 2.456211 2.856749 1.811801 0.000000 0.4841595 0.3051380 0.2597993 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6555 NPrTT= 31687 LenC2= 6377 LenP2D= 21936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 2.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -566.864479687226 -566.908669202987 -0.044189515761 -567.101698131213 -0.193028928226 -567.104702605872 -0.003004474659 -567.110269642163 -0.005567036291 -567.110380682542 -0.000111040379 -567.110412982715 -0.000032300173 -567.110413715231 -0.000000732517 -567.110413843929 -0.000000128697 -567.110413847076 -0.000000003148 -567.110413847952 -0.000000000875 -567.110413848046 -0.000000000094 -567.110413848059 -0.000000000013 -567.110413848 13 5.471487442472e+02 -3.259996499108e+03 1.171582889998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699051. IVT= 111526 IEndB= 111526 NGot= 402653184 MDV= 286633734 LenX= 286633734 LenY= 286603017 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.51863339e-01 -3.07693383e-02 1.14300439e+00 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 35 35 8 8 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 0.003349643 -0.009933437 -0.014809575 0.007527729 0.014552332 0.001016124 0.005659552 -0.008470307 -0.015344305 -0.014776989 -0.000275544 0.007796104 0.005609227 -0.002005810 -0.009895455 -0.004655723 -0.003565163 0.008154430 -0.006486818 -0.011912026 -0.021632075 -0.009824674 -0.009288830 -0.008352939 -0.007414168 0.005140140 -0.011718899 -0.005404660 -0.003368415 0.016040935 -0.003577573 0.011858772 0.010122183 -0.005220236 0.003747589 0.009446916 0.016800862 -0.000826899 -0.002824595 0.001443938 0.006152165 0.016929378 -0.001415152 0.007414542 -0.006539665 -0.002111209 0.001613259 0.010834548 0.004740613 0.001766775 -0.000810309 0.003876510 -0.007798785 0.006465119 0.004711087 0.007819234 0.000948738 0.004480619 -0.002808799 0.000830836 -0.005748794 -0.000795999 -0.004091595 -0.001749338 -0.000321510 -0.001650512 -0.001618704 -0.000851692 -0.000991316 -0.005820114 -0.000835670 -0.004850655 -0.000721900 -0.001061333 -0.002411511 0.000701439 0.000064944 0.000388081 0.001866751 0.001249764 0.006883983 0.003126806 0.002560235 0.006122246 0.006354306 0.000932151 0.002404142 0.006296970 -0.000751680 0.001539643 0.021632075 0.007211176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.126551600856 -567.127031260758 -0.000479659902 -567.127020780005 0.000010480753 -567.127039342183 -0.000018562178 -567.127039591504 -0.000000249321 -567.127039672461 -0.000000080957 -567.127039679986 -0.000000007525 -567.127039680629 -0.000000000643 -567.127039680659 -0.000000000030 -567.127039680689 -0.000000000030 -567.127039681 10 5.465563565377e+02 -3.219122856951e+03 1.151519934666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699051. IVT= 111526 IEndB= 111526 NGot= 402653184 MDV= 286633734 LenX= 286633734 LenY= 286603017 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794223 -18.782029 -10.032613 -9.970519 -9.969028 -9.964130 -9.960515 -9.911788 -9.908825 -9.895981 -9.894326 -9.889623 -1.003460 -0.913717 -0.781123 -0.751356 -0.723700 -0.711117 -0.689279 -0.663292 -0.614964 -0.610355 -0.586451 -0.544166 -0.521969 -0.496974 -0.465951 -0.461323 -0.437900 -0.425592 -0.404070 -0.401316 -0.396794 -0.394950 -0.380942 -0.374251 -0.370066 -0.336617 -0.328774 -0.325223 -0.324359 -0.312163 -0.304294 -0.297841 -0.282166 -0.274085 -0.268753 -0.250350 -0.240070 -0.237030 -0.233874 -0.228959 -0.221545 -0.065654 -0.058247 0.019248 0.024064 0.039084 0.045043 0.046472 0.050304 0.054478 0.063854 0.083046 0.090849 0.103430 0.105736 0.111846 0.120543 0.124163 0.129872 0.131934 0.145230 0.150666 0.154636 0.156717 0.158935 0.173560 0.177640 0.187493 0.190178 0.196355 0.200617 0.205667 0.211814 0.226160 0.232234 0.249138 0.257771 0.266701 0.281683 0.289040 0.292055 0.299681 0.303848 0.321881 0.326053 0.329447 0.338126 0.350016 0.357450 0.370498 0.374544 0.382782 0.386399 0.399956 0.403391 0.414828 0.428950 0.439715 0.442286 0.447361 0.461793 0.476376 0.477411 0.487973 0.491485 0.494058 0.501609 0.530014 0.550717 0.570939 0.582879 0.615133 0.651231 0.700526 0.799699 0.814603 0.844534 0.865068 0.877119 0.897347 0.921223 0.932660 0.954580 0.979528 0.989512 1.003135 1.007221 1.031390 1.051183 1.070823 1.082144 1.105583 1.118787 1.132565 1.139997 1.155573 1.160614 1.167699 1.201921 1.213331 1.240380 1.316785 1.331693 1.411278 1.434703 1.491291 1.709330 1.789718 6.653496 7.324521 22.399195 22.483132 22.520703 22.555696 22.572883 22.600716 22.646221 22.650315 22.677519 22.691232 41.537665 41.565866 29.116765 29.116639 15.961364 15.958785 15.958296 15.958268 15.958186 15.957262 15.957155 15.958194 15.958698 15.958156 2.241603 2.776365 1.226341 0.915594 1.317430 1.106224 1.107840 1.353201 1.350031 1.623186 1.644745 1.325859 1.505414 1.368857 1.227403 1.183838 1.270378 1.268368 1.063333 1.165472 1.270890 1.097306 1.068348 1.339317 1.207305 1.359467 1.174779 1.224106 1.367675 1.454241 1.138263 2.069558 1.300753 1.481741 1.306512 1.199511 1.034294 0.883168 0.911896 1.565881 1.963916 1.456269 1.374015 1.002944 1.427004 0.685885 0.628254 1.278757 0.486492 0.755137 0.516285 0.900831 1.123116 0.992352 1.058337 1.846215 1.229925 1.237453 1.990399 1.220285 1.393485 1.397604 1.276606 1.445482 1.382391 1.608323 1.430347 1.287156 1.487676 1.409773 1.414755 1.367114 1.343430 1.339789 1.226802 1.365770 1.339738 1.670894 1.218967 1.597394 1.532340 1.387391 1.362343 2.246999 1.496138 1.635413 2.063023 1.662810 1.486531 1.690690 1.482525 1.740029 1.907894 1.895251 2.100198 1.930088 1.979180 1.657328 1.518790 2.049246 1.723975 1.711603 1.867060 1.639763 1.780149 1.619262 1.446823 1.771886 1.737778 1.748589 1.804122 1.761467 1.894804 2.178693 1.885252 2.712647 2.788150 2.879869 2.764832 2.813161 2.887326 2.935084 2.903105 2.862504 3.058099 3.062328 3.015636 2.970793 2.929104 2.810167 2.797089 2.810155 2.686722 2.735191 2.706752 2.779618 2.686558 2.708889 3.027035 2.826847 2.821114 2.878999 2.862396 2.976741 2.899099 2.980433 5.312679 5.462532 3.190338 3.374526 57.408566 57.414702 57.415498 57.409938 57.382806 57.384953 57.397909 57.383688 57.372782 57.378413 105.841161 105.844847 5.465563565377D+02 PT4649.400S 2018-04-15T10:54:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O 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 0.022675 -0.001641 -0.238674 -0.282487 0.422551 -0.617001 -0.544270 -0.352562 -0.409811 -0.403192 -0.361333 -0.437174 -0.334708 -0.329863 0.312168 0.327594 0.245699 0.220316 0.217393 0.258889 0.256007 0.204331 0.207331 0.247899 0.203954 0.209376 0.247367 0.230872 0.230294 0.247997 0.00000 -9.96413 -9.96052 -9.91179 -9.90883 -9.89598 -9.89433 -9.88962 -1.00346 -0.91372 -0.78112 -0.75136 -0.72370 -0.71112 -0.68928 -0.66329 -0.61496 -0.61035 -0.58645 -0.54417 -0.52197 -0.49697 -0.46595 -0.46132 -0.43790 -0.42559 -0.40407 -0.40132 -0.39679 -0.39495 -0.38094 -0.37425 -0.37007 -0.33662 -0.32877 -0.32522 -0.32436 -0.31216 -0.30429 -0.29784 -0.28217 -0.27409 -0.26875 -0.25035 -0.24007 -0.23703 -0.23387 -0.22896 -0.22155 -0.06565 -0.05825 0.01925 0.02406 0.03908 0.04504 0.04647 0.05030 0.05448 0.06385 0.08305 0.09085 0.10343 0.10574 0.11185 0.12054 0.12416 0.12987 0.13193 0.14523 0.15067 0.15464 0.15672 0.15894 0.17356 0.17764 0.18749 0.19018 0.19636 0.20062 0.20567 0.21181 0.22616 0.23223 0.24914 0.25777 0.26670 0.28168 0.28904 0.29206 0.29968 0.30385 0.32188 0.32605 0.32945 0.33813 0.35002 0.35745 0.37050 0.37454 0.38278 0.38640 0.39996 0.40339 0.41483 0.42895 0.43971 0.44229 0.44736 0.46179 0.47638 0.47741 0.48797 0.49148 0.49406 0.50161 0.53001 0.55072 0.57094 0.58288 0.61513 0.65123 0.70053 0.79970 0.81460 0.84453 0.86507 0.87712 0.89735 0.92122 0.93266 0.95458 0.97953 0.98951 1.00314 1.00722 1.03139 1.05118 1.07082 1.08214 1.10558 1.11879 1.13257 1.14000 1.15557 1.16061 1.16770 1.20192 1.21333 1.24038 1.31678 1.33169 1.41128 1.43470 1.49129 1.70933 1.78972 6.65350 7.32452 22.39919 22.48313 22.52070 22.55570 22.57288 22.60072 22.64622 22.65031 22.67752 22.69123 41.53767 41.56587 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21416 0.76532 1.35303 1.27216 1.02242 0.52942 0.49285 0.27151 0.03782 0.03050 0.02385 1.21314 0.76602 1.26695 1.03387 1.35011 0.47695 0.28803 0.54471 0.03751 0.02365 0.03701 1.13244 0.85925 0.94771 0.93853 0.94545 1.32123 1.12973 0.18725 0.43421 0.34909 1.13244 0.85925 0.94729 0.93754 1.10658 1.30256 0.98556 0.34126 0.43569 0.22191 1.17470 0.81372 0.76001 0.47011 0.76568 0.88847 0.75612 -0.04650 0.01055 0.00692 1.17463 0.81384 0.73116 0.78883 0.91358 0.84641 0.74146 0.14812 0.18401 0.21318 1.17457 0.81387 0.72578 0.81842 0.86784 0.71943 0.93355 0.11490 0.12129 0.24692 1.17430 0.81415 0.72555 0.62519 0.82928 0.92129 0.90681 0.05344 0.16485 0.12986 1.17429 0.81417 0.72427 0.63897 0.83296 0.93090 0.89810 0.05674 0.20617 0.12150 1.17430 0.81424 0.72294 0.64168 0.90676 0.87231 0.87582 0.12588 0.07961 0.16151 1.17428 0.81426 0.72236 0.63694 0.90585 0.88471 0.86996 0.10901 0.12768 0.10563 1.17433 0.81424 0.72571 0.62050 0.87637 0.86049 0.90706 0.17929 0.07918 0.18519 1.17442 0.81416 0.75074 0.61098 0.88478 0.96691 0.73705 0.11567 0.20269 0.05528 1.17443 0.81415 0.75151 0.60519 0.71974 0.96589 0.89899 0.05688 0.20481 0.12370 0.51220 0.18300 0.50682 0.16617 0.51414 0.24933 0.51351 0.25984 0.51225 0.26833 0.51250 0.23366 0.51034 0.25354 0.51509 0.28968 0.51556 0.28667 0.50987 0.24440 0.51436 0.29048 0.51452 0.28058 0.51271 0.24329 0.51351 0.25333 0.51550 0.26975 0.51271 0.24595 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 Br Br O O 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 -0.013056 -0.037967 -0.244881 -0.270075 0.400221 -0.555213 -0.536562 -0.344723 -0.398061 -0.375051 -0.350682 -0.422369 -0.312681 -0.315292 0.304801 0.327009 0.236527 0.226656 0.219422 0.253838 0.236121 0.195226 0.197768 0.245723 0.195157 0.204896 0.243994 0.233160 0.214750 0.241343 0.00000 -3.52572859e-01 -2.69169295e-01 1.31619704e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8962 -0.6842 3.3454 3.5303 -96.8315 -111.2553 -101.9459 -0.0684 9.6315 -4.2738 6.5127 -7.9111 1.3984 -0.0684 9.6315 -4.2738 -12.1014 -5.1309 79.1391 -17.2393 1.6597 46.6615 -3.6906 1.9230 41.2198 1.8053 -1744.4499 -1864.4526 -998.5877 -62.6864 89.8130 -58.7869 -96.7014 57.1338 -69.0417 -595.8743 -461.2352 -484.8943 -30.4370 25.9323 -30.5060 0 -567.1270397 7.678E-9 9.896E-5 4.8420344,-5.8816794,1.0396451,-0.0508372,7.1608006,-3.177431 C01 [X(C10H16Br2O2)] -0.3525729 -0.2691693 1.316197 @ -0.000052889 0.000047778 0.000063583 0.000054108 0.000041345 0.000055692 0.000144235 -0.000126816 0.000127808 0.000365729 -0.000053799 0.000007419 -0.000117986 0.000025422 0.000205096 0.000124635 -0.000091506 -0.000092309 0.000045074 -0.000090323 -0.000156359 -0.000095121 0.000063931 -0.000015583 -0.000118772 0.000004044 0.000072435 0.000029939 -0.000056512 -0.000013841 -0.000022419 0.000041407 -0.000008668 0.000091007 -0.000022370 0.000006369 -0.000075839 0.000196775 -0.000331148 -0.000517789 -0.000029874 -0.000117240 -0.000021623 0.000017304 0.000018147 -0.000013066 0.000042785 0.000032006 0.000061577 0.000010874 -0.000034923 0.000007981 0.000035395 -0.000049550 -0.000004272 -0.000032679 0.000006081 0.000019849 -0.000000731 0.000045819 0.000040871 -0.000006908 0.000032043 0.000002925 -0.000006464 -0.000005047 -0.000081183 0.000006472 0.000018300 -0.000055957 0.000005725 -0.000054532 -0.000003082 -0.000014281 -0.000048261 -0.000008963 0.000005313 0.000014835 0.000026007 0.000025340 0.000029287 0.000017938 0.000015764 0.000080731 0.000060748 -0.000015763 0.000066170 0.000096339 -0.000037651 0.000045639 311.91379999999987 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000287426 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.91379999999987 0 1 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25197.inp" -scrdir="/scratch/" chk=000287426-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 000287426 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 79 79 16 16 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 78.9183361 15.9949146 15.9949146 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 3 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 (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| 0.000550 0.000157 0.037752 0.011879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.183887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.9194857675 174 390 174 53 53 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 30 30 30 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 0 311.91379999999987 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310765 0.000000 3.124039 3.243089 0.000000 4.285047 3.194769 2.366457 0.000000 2.972423 2.947591 1.479197 1.478637 0.000000 2.063445 4.430398 2.434261 2.444944 1.563360 0.000000 3.474521 2.058378 2.469368 2.498502 1.544768 2.634807 0.000000 2.908335 5.231911 3.910290 3.185953 2.722565 1.546038 3.339415 0.000000 4.142948 2.929802 3.902217 3.229661 2.656677 3.219235 1.537407 3.181967 0.000000 4.398322 5.309133 4.616937 3.028704 3.253811 2.657421 3.773903 1.560546 3.294433 0.000000 5.157809 3.554230 4.622668 3.083163 3.219148 3.706821 2.639646 3.296240 1.556714 2.649338 0.000000 5.163910 4.940216 5.220965 3.531079 3.744643 3.612039 3.645414 2.619442 2.621627 1.550934 1.550359 0.000000 4.509559 3.509258 1.483038 2.370053 2.404444 3.470983 3.441556 4.833975 4.806471 5.185990 5.179625 5.812443 0.000000 4.865346 3.897275 2.369604 1.485754 2.390462 3.240215 3.623035 4.260783 4.630014 4.218482 4.547190 4.937683 1.536800 0.000000 2.528224 5.068140 2.532297 2.614045 2.130554 1.103199 3.516698 2.192451 4.238214 3.101849 4.543304 4.324023 3.255154 2.921733 0.000000 3.067061 2.521868 2.567771 3.402499 2.140817 2.952960 1.102324 3.796142 2.187416 4.557875 3.576370 4.497829 3.793963 4.321261 3.840510 0.000000 3.068400 6.259458 4.534306 3.991784 3.566183 2.121141 4.355673 1.106381 4.266663 2.191349 4.351129 3.462902 5.425130 4.833617 2.334914 4.698119 0.000000 2.879917 5.304365 4.379881 3.889829 3.176761 2.184390 3.310019 1.103724 2.840635 2.185098 3.231897 2.652166 5.487367 5.093024 3.064114 3.588597 1.756337 0.000000 3.611372 3.895014 4.234959 3.804433 3.000229 3.026305 2.146933 2.709356 1.108671 3.157103 2.201997 2.652961 5.343541 5.185702 4.116521 2.430212 3.689568 2.040344 0.000000 4.886542 2.903118 4.596232 4.125678 3.540793 4.238565 2.128605 4.239568 1.104732 4.333709 2.195465 3.435847 5.479552 5.460326 5.267782 2.480286 5.302461 3.759288 1.758411 0.000000 4.728689 5.075502 4.274488 2.355954 3.032534 2.735653 3.829378 2.205099 3.667815 1.103592 2.901630 2.185963 4.544146 3.369440 2.899008 4.724717 2.770010 3.061068 3.807325 4.714672 0.000000 5.051224 6.411605 5.587298 4.016119 4.290401 3.471206 4.859807 2.164679 4.289976 1.107741 3.555640 2.158919 6.119702 5.062587 3.738457 5.592182 2.289741 2.713338 4.014483 5.284782 1.776360 0.000000 6.114727 3.974671 5.594463 4.077637 4.247386 4.788443 3.436007 4.292152 2.173690 3.554741 1.106791 2.158325 6.106936 5.499622 5.647885 4.281800 5.315693 4.079136 2.801468 2.294917 3.851211 4.308023 0.000000 5.456346 3.127012 4.276641 2.424102 2.990370 3.783379 2.679281 3.674389 2.189397 2.901855 1.104295 2.187314 4.532802 3.779745 4.436915 3.755258 4.707398 3.895904 3.038636 2.809570 2.718199 3.856836 1.769644 0.000000 5.231419 5.553449 5.843865 4.453638 4.381446 4.036582 4.090983 2.830431 2.844713 2.174891 2.178740 1.110993 6.624791 5.880235 4.851815 4.753494 3.552073 2.458677 2.505266 3.500647 3.090861 2.485642 2.497097 3.095173 0.000000 6.215632 5.573042 6.052219 4.085083 4.602764 4.545317 4.559329 3.541393 3.542858 2.164170 2.164648 1.108900 6.446410 5.392032 5.119554 5.487853 4.248824 3.686394 3.704900 4.230449 2.516035 2.408011 2.404106 2.519738 1.774424 0.000000 5.245984 2.970989 2.125170 2.850935 2.949928 4.280446 3.549905 5.581978 4.927571 5.821233 5.322476 6.202282 1.103796 2.202075 4.243847 3.890870 6.294171 6.126512 5.627987 5.412384 5.185166 6.819139 6.115955 4.598605 7.029532 6.791208 0.000000 4.793937 4.521231 2.088961 3.313856 3.265470 4.025005 4.395936 5.459230 5.794359 5.938770 6.211788 6.730231 1.101708 2.222313 3.567819 4.592625 5.879191 6.164331 6.230010 6.484696 5.281029 6.788096 7.170777 5.590196 7.518380 7.370796 1.815527 0.000000 4.842523 4.924185 2.862506 2.135924 2.900499 3.220703 4.338251 4.161199 5.257168 4.177668 5.118265 5.194144 2.208513 1.107099 2.560083 4.973492 4.490554 5.130718 5.637316 6.193020 3.295033 4.842611 6.131751 4.450332 6.102829 5.622073 3.103952 2.456721 0.000000 5.931040 4.095186 3.312770 2.084091 3.273551 4.235367 4.265221 5.092119 5.149919 4.764880 4.834260 5.309577 2.226040 1.100873 3.962001 5.062562 5.705593 5.916068 5.848499 5.891178 3.805478 5.569739 5.657379 3.891813 6.339227 5.573727 2.456212 2.856750 1.811801 0.000000 C10H16Br2O2 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 0 311.91379999999987 AuxInfo=1/0/N:12,10,11,8,9,13,14,6,7,5,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:30BrBrOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s5;s2s5;s6;s7;s8;s9;s10s11;s3;s4s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4841594 0.3051380 0.2597993 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= 6555 NPrTT= 31687 LenC2= 6377 LenP2D= 21936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 2.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -566.896485047409 -566.934668221221 -0.038183173812 -567.115364631940 -0.180696410720 -567.120378237571 -0.005013605631 -567.126756051014 -0.006377813443 -567.126971168774 -0.000215117760 -567.127017727569 -0.000046558795 -567.127018591598 -0.000000864029 -567.127018725576 -0.000000133978 -567.127018727703 -0.000000002127 -567.127018729467 -0.000000001763 -567.127018729545 -0.000000000079 -567.127018729546 -0.000000000001 -567.127018730 13 5.465567622780e+02 -3.219122969805e+03 1.151519703030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699339. IVT= 111814 IEndB= 111814 NGot= 402653184 MDV= 286633446 LenX= 286633446 LenY= 286602729 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652706 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596469. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 6.90D-15 1.08D-09 XBig12= 1.89D+02 4.34D+00. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.90D-15 1.08D-09 XBig12= 3.20D+01 9.29D-01. 90 vectors produced by pass 2 Test12= 6.90D-15 1.08D-09 XBig12= 1.34D-01 4.50D-02. 90 vectors produced by pass 3 Test12= 6.90D-15 1.08D-09 XBig12= 3.77D-05 4.33D-04. 51 vectors produced by pass 4 Test12= 6.90D-15 1.08D-09 XBig12= 4.01D-09 5.43D-06. 3 vectors produced by pass 5 Test12= 6.90D-15 1.08D-09 XBig12= 2.99D-13 4.02D-08. 1 vectors produced by pass 6 Test12= 6.90D-15 1.08D-09 XBig12= 2.46D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.546 -2.447 141.713 8.695 3.216 127.327 263.231 1.876 219.078 31.923 17.298 215.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812.800S 2018-04-15T11:02:39.000+02:00 -18.79424 -18.78202 -10.03261 -9.97051 -9.96902 -9.96413 -9.96051 -9.91178 -9.90881 -9.89598 -9.89434 -9.88962 -1.00346 -0.91372 -0.78112 -0.75136 -0.72371 -0.71112 -0.68928 -0.66329 -0.61497 -0.61036 -0.58645 -0.54417 -0.52197 -0.49698 -0.46594 -0.46131 -0.43790 -0.42558 -0.40407 -0.40132 -0.39679 -0.39495 -0.38095 -0.37425 -0.37007 -0.33662 -0.32878 -0.32523 -0.32436 -0.31217 -0.30430 -0.29784 -0.28217 -0.27409 -0.26876 -0.25036 -0.24008 -0.23704 -0.23388 -0.22897 -0.22155 -0.06566 -0.05825 0.01924 0.02406 0.03907 0.04505 0.04648 0.05028 0.05447 0.06385 0.08304 0.09083 0.10343 0.10575 0.11184 0.12055 0.12416 0.12987 0.13193 0.14523 0.15066 0.15464 0.15672 0.15895 0.17356 0.17764 0.18749 0.19017 0.19635 0.20060 0.20567 0.21181 0.22616 0.23223 0.24913 0.25778 0.26670 0.28168 0.28902 0.29205 0.29967 0.30385 0.32189 0.32605 0.32943 0.33812 0.34999 0.35745 0.37053 0.37456 0.38283 0.38645 0.39999 0.40344 0.41485 0.42895 0.43969 0.44229 0.44734 0.46178 0.47636 0.47740 0.48794 0.49149 0.49404 0.50159 0.52999 0.55070 0.57097 0.58283 0.61517 0.65125 0.70054 0.79971 0.81461 0.84454 0.86509 0.87713 0.89734 0.92121 0.93270 0.95458 0.97952 0.98952 1.00313 1.00722 1.03139 1.05117 1.07085 1.08216 1.10558 1.11879 1.13257 1.14001 1.15557 1.16061 1.16770 1.20190 1.21334 1.24038 1.31679 1.33170 1.41129 1.43470 1.49128 1.70932 1.78969 6.65355 7.32453 22.39920 22.48314 22.52070 22.55570 22.57289 22.60072 22.64622 22.65032 22.67751 22.69124 41.53765 41.56587 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 Br Br O O 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 -0.012996 -0.037976 -0.244846 -0.270085 0.400317 -0.555357 -0.536611 -0.344827 -0.397646 -0.374735 -0.350691 -0.422598 -0.312872 -0.315108 0.304778 0.327005 0.236548 0.226644 0.219291 0.253769 0.236001 0.195205 0.197753 0.245714 0.195178 0.204935 0.244044 0.233193 0.214690 0.241284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C C C C C C C -0.012996 -0.037976 -0.244846 -0.270085 0.400317 -0.250579 -0.209605 0.118365 0.075414 0.056471 0.092776 -0.022486 0.164365 0.140866 0.00000 -6.79364968e-02 6.59380841e-01 1.22023844e+00 1.57545632e+02 -2.44651668e+00 1.41713086e+02 8.69467775e+00 3.21637412e+00 1.27327382e+02 -10.7853 -4.1529 -0.0005 -0.0003 0.0005 7.3669 57.9058 61.6249 97.9443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9017 61.6175 97.9034 117.9177 136.1212 141.9272 170.9450 192.8434 212.6517 224.8102 267.6942 273.5144 308.3574 328.7149 354.4922 425.9478 431.1032 447.6090 500.4188 625.2067 635.1547 646.7981 669.7629 714.8313 761.7970 803.3643 833.7843 859.2988 864.0037 879.7408 902.8116 929.8764 948.5358 974.3351 1000.0466 1011.7041 1021.9886 1051.9430 1063.4993 1105.4202 1111.3268 1116.7804 1125.4748 1144.0578 1164.4846 1172.5936 1193.3121 1199.9500 1226.1146 1242.7459 1260.7679 1277.4543 1301.6474 1323.1115 1330.1667 1332.7037 1339.1319 1345.4407 1352.2006 1357.1450 1367.0582 1451.9107 1456.3084 1461.9663 1470.7163 1473.6757 1486.1388 1493.6141 2953.1754 2984.6571 2988.1576 2994.0651 2996.1759 3005.6140 3016.5849 3021.2042 3046.3969 3050.6120 3064.5437 3068.7595 3074.3985 3084.1030 3094.7379 3107.5338 9.1415 4.6886 3.4348 8.2381 4.7283 5.1640 3.4016 3.1841 3.9981 2.5961 2.8138 4.3075 5.1214 2.4784 2.4300 4.1947 4.1039 2.3730 2.2630 2.8921 2.5386 4.0205 5.2423 6.3917 2.8828 1.8376 1.6771 2.1235 2.3236 2.7923 3.6737 2.3536 2.6535 3.5234 2.9028 2.7682 2.5749 3.0185 2.0256 1.5027 1.4618 2.3465 1.8837 1.9864 1.1620 1.3824 1.2156 1.2694 1.2310 1.2359 1.2390 1.2856 1.3627 1.2901 1.2613 1.2495 1.2774 1.3514 1.4158 1.3704 1.4108 1.0750 1.0832 1.0875 1.0809 1.0856 1.0903 1.0769 1.0621 1.0645 1.0672 1.0660 1.0693 1.0662 1.0912 1.0599 1.0949 1.0928 1.0972 1.0954 1.0931 1.0858 1.1019 1.1063 0.0181 0.0105 0.0194 0.0675 0.0516 0.0613 0.0586 0.0698 0.1065 0.0773 0.1188 0.1899 0.2869 0.1578 0.1799 0.4484 0.4494 0.2801 0.3339 0.6661 0.6034 0.9910 1.3855 1.9243 0.9857 0.6988 0.6869 0.9238 1.0220 1.2733 1.7642 1.1990 1.4066 1.9707 1.7104 1.6694 1.5845 1.9680 1.3498 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