Gaussian 09 GINC-KIMIK2035 CBGUSER 000102854 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.8344999999999 0 1 AuxInfo=1/0/N:19,16,17,18,9,10,14,15,11,12,13,5,6,1,2,3,4,7,8/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:7.3,8.3/rA:29ClClClClClClOOCCCCCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s5s11;s6s12s14;s7s9;s8s10;s7s8;s18;s9;s10;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7273.inp" -scrdir="/scratch/" chk=000102854.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102854 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 14 16 16 17 17 18 18 19 19 19 11 12 13 13 14 15 16 18 17 18 10 11 16 20 12 17 21 13 14 13 15 15 22 23 24 25 19 26 27 28 29 1.7542 1.754 1.7938 1.8068 1.6939 1.6939 1.4151 1.424 1.4149 1.4241 1.5708 1.5758 1.5296 1.0999 1.5759 1.5296 1.0999 1.5645 1.5152 1.5645 1.5152 1.3386 1.0945 1.0958 1.0958 1.0945 1.5274 1.096 1.093 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 10 10 10 11 11 16 9 9 9 12 12 17 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 11 6 6 12 7 7 7 9 9 22 8 8 8 10 10 24 7 7 7 8 8 19 18 18 18 27 27 28 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 18 11 16 20 16 20 20 12 17 21 17 21 21 9 13 14 13 14 14 10 13 15 13 15 15 4 11 12 11 12 12 11 15 15 12 14 14 9 22 23 22 23 23 10 24 25 24 25 25 8 19 26 19 26 26 27 28 29 28 29 29 116.9748 116.9842 102.3458 117.1286 106.8365 117.4434 107.954 104.5312 102.3466 117.1294 106.8396 117.4449 107.95 104.5289 114.2343 114.6882 116.4345 102.0869 108.78 98.6813 114.2348 114.6911 116.4447 102.0855 108.771 98.6758 105.9481 115.0693 115.0662 114.5384 114.5424 91.6777 124.6542 127.9417 107.3921 124.6438 127.9403 107.4037 114.6006 111.1511 106.2149 110.4582 108.3362 105.5498 114.5982 106.2267 111.1568 108.3308 110.4519 105.5466 116.0183 113.52 103.4917 113.5227 103.4925 104.9935 112.7108 110.4961 110.4907 106.8369 106.8394 109.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 18 18 18 16 16 16 18 18 18 17 17 17 11 11 11 16 16 16 20 20 20 10 10 10 16 16 16 20 20 20 10 10 10 11 11 11 20 20 20 9 9 9 17 17 17 21 21 21 9 9 9 12 12 12 21 21 21 1 1 1 9 9 9 14 14 14 1 1 9 9 13 13 2 2 2 10 10 10 15 15 15 2 2 10 10 13 13 5 5 11 11 7 7 7 8 8 8 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 18 18 18 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 9 22 23 8 19 26 10 24 25 7 19 26 12 17 21 12 17 21 12 17 21 1 13 14 1 13 14 1 13 14 7 22 23 7 22 23 7 22 23 2 13 15 2 13 15 2 13 15 8 24 25 8 24 25 8 24 25 3 4 12 3 4 12 3 4 12 5 15 5 15 5 15 3 4 11 3 4 11 3 4 11 6 14 6 14 6 14 6 12 6 12 27 28 29 27 28 29 27 28 29 82.6057 -43.5033 -157.8249 -66.2194 67.9521 -178.8081 -82.6065 157.824 43.4967 66.2261 -67.9442 178.8143 0.0037 -129.9587 113.3238 129.9628 0.0005 -116.717 -113.3195 116.7182 0.0007 -161.4653 -37.0753 66.5668 68.7699 -166.84 -63.1979 -48.9706 75.4194 179.0615 -61.6531 64.8145 179.9691 60.8115 -172.721 -57.5663 -179.6226 -53.1551 61.9995 161.461 37.068 -66.5648 -68.7715 166.8355 63.2027 48.964 -75.4289 -179.0617 61.65 -179.9625 -64.818 -60.8178 57.5697 172.7142 179.6222 -61.9902 53.1542 62.9964 -60.1664 -178.2119 -61.0903 175.747 57.7015 -172.5438 64.2935 -53.752 -19.5353 159.2873 111.25 -69.9274 -142.7492 36.0735 -62.9909 60.1726 178.2147 61.0971 -175.7395 -57.6974 172.5392 -64.2974 53.7447 19.53 -159.2829 -111.2563 69.9308 142.7488 -36.0641 0.0053 178.767 -178.7666 -0.005 -67.6734 51.7765 172.8772 67.6598 -172.8903 -51.7896 179.9943 -60.5557 60.5449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 12561 NPrTT= 59076 LenC2= 10770 LenP2D= 32655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.12D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00433 0.00860 0.01275 0.01499 0.01672 0.01874 0.02355 0.02555 0.03166 0.03371 0.03624 0.04214 0.04242 0.05189 0.05244 0.05353 0.05505 0.05593 0.05749 0.05884 0.05964 0.06169 0.06276 0.06688 0.07138 0.07654 0.07929 0.08031 0.08717 0.08898 0.09660 0.10355 0.10489 0.11648 0.11749 0.12149 0.12163 0.12815 0.12874 0.13768 0.15694 0.16000 0.16011 0.16730 0.18398 0.19775 0.20683 0.21927 0.22649 0.23287 0.23528 0.23839 0.24996 0.25162 0.25995 0.26726 0.27172 0.28551 0.28597 0.29068 0.30095 0.30602 0.31393 0.33312 0.33695 0.33753 0.34152 0.34158 0.34256 0.34271 0.34294 0.34297 0.34383 0.35064 0.36633 0.39176 0.40653 0.41217 0.42637 0.51960 RFO step: Lambda=-3.01317664D-07. 1 2 0.00058952 0.00000015 0.00000011 0.00000002 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 D94 D95 D96 D97 D98 D99 D100 3.47570 3.47570 3.53234 3.49327 3.33824 3.33824 2.76958 2.77194 2.76957 2.77194 2.99578 2.98116 2.90775 2.09180 2.98116 2.90776 2.09180 2.97666 2.89876 2.97667 2.89876 2.57097 2.09664 2.08676 2.08676 2.09664 2.90682 2.08024 2.08514 2.08450 2.08450 2.04920 2.04920 1.78835 2.06007 1.89044 2.01488 1.85319 1.84570 1.78835 2.06008 1.89043 2.01489 1.85319 1.84570 1.97553 2.02490 2.02234 1.76105 1.92496 1.72411 1.97553 2.02490 2.02234 1.76105 1.92496 1.72411 1.86320 1.99085 1.99085 2.00521 2.00521 1.60582 2.17737 2.23522 1.87052 2.17737 2.23522 1.87052 2.00974 1.94325 1.82639 1.89815 1.89851 1.88251 2.00975 1.82639 1.94325 1.89851 1.89815 1.88251 1.97445 1.97738 1.79337 1.97738 1.79337 1.92888 1.98694 1.90258 1.90258 1.88594 1.88593 1.89818 1.44281 -0.72816 -2.75724 -1.18269 1.09845 -3.10335 -1.44279 2.75726 0.72818 1.18268 -1.09847 3.10334 0.00000 -2.23471 1.95387 2.23470 -0.00001 -2.09462 -1.95388 2.09460 0.00000 -2.83077 -0.65532 1.15478 1.18945 -2.91828 -1.10819 -0.84930 1.32615 3.13624 -1.04820 1.14623 -3.09093 1.07429 -3.01447 -0.96844 3.11727 -0.97149 1.07453 2.83077 0.65532 -1.15477 -1.18944 2.91829 1.10820 0.84931 -1.32614 -3.13624 1.04821 3.09094 -1.14622 -1.07429 0.96844 3.01446 -3.11726 -1.07453 0.97149 1.11859 -1.04088 -3.11292 -1.02292 3.10079 1.02875 -2.99124 1.13248 -0.93956 -0.35174 2.80243 1.92127 -1.20775 -2.52690 0.62726 -1.11859 1.04088 3.11292 1.02293 -3.10079 -1.02875 2.99124 -1.13248 0.93956 0.35174 -2.80243 -1.92128 1.20775 2.52690 -0.62726 0.00000 -3.12847 3.12847 0.00000 -1.13986 0.96691 3.03656 1.13982 -3.03659 -0.96694 3.14157 -1.03485 1.03481 -0.00001 -0.00001 0.00014 -0.00010 -0.00005 -0.00005 0.00011 0.00001 0.00011 0.00001 0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00006 0.00004 0.00007 0.00009 0.00004 0.00003 0.00003 0.00004 0.00004 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 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-0.00026 0.00004 0.00007 0.00025 0.00053 0.00015 0.00026 -0.00007 -0.00005 -0.00024 -0.00052 -0.00015 0.00000 -0.00033 -0.00015 0.00033 0.00000 0.00018 0.00015 -0.00018 0.00000 0.00003 0.00018 -0.00018 -0.00021 -0.00006 -0.00043 -0.00015 0.00001 -0.00036 0.00031 0.00011 -0.00003 0.00061 0.00042 0.00027 0.00053 0.00033 0.00018 -0.00003 -0.00019 0.00018 0.00021 0.00006 0.00042 0.00014 -0.00001 0.00036 -0.00031 0.00003 -0.00011 -0.00061 -0.00027 -0.00042 -0.00053 -0.00018 -0.00033 0.00003 -0.00006 -0.00012 -0.00018 -0.00027 -0.00033 -0.00039 -0.00048 -0.00054 0.00028 -0.00010 0.00060 0.00022 0.00064 0.00025 -0.00004 0.00006 0.00012 0.00018 0.00027 0.00033 0.00038 0.00048 0.00054 -0.00028 0.00010 -0.00060 -0.00021 -0.00063 -0.00025 0.00000 -0.00040 0.00040 0.00000 -0.00008 -0.00005 -0.00011 0.00009 0.00012 0.00006 0.00000 0.00003 -0.00003 3.47556 3.47556 3.53302 3.49254 3.33787 3.33787 2.76988 2.77191 2.76987 2.77192 2.99598 2.98112 2.90764 2.09184 2.98113 2.90764 2.09184 2.97688 2.89895 2.97688 2.89895 2.57119 2.09673 2.08685 2.08685 2.09673 2.90694 2.08027 2.08522 2.08460 2.08460 2.04945 2.04945 1.78841 2.06013 1.89029 2.01507 1.85309 1.84562 1.78841 2.06013 1.89029 2.01507 1.85308 1.84562 1.97562 2.02491 2.02225 1.76119 1.92524 1.72365 1.97562 2.02491 2.02225 1.76119 1.92524 1.72365 1.86336 1.99070 1.99071 2.00521 2.00521 1.60592 2.17739 2.23517 1.87055 2.17739 2.23517 1.87055 2.00991 1.94318 1.82651 1.89787 1.89863 1.88246 2.00992 1.82651 1.94318 1.89863 1.89787 1.88246 1.97437 1.97753 1.79345 1.97752 1.79345 1.92846 1.98715 1.90252 1.90252 1.88588 1.88588 1.89818 1.44255 -0.72811 -2.75717 -1.18245 1.09898 -3.10320 -1.44254 2.75719 0.72813 1.18243 -1.09899 3.10319 0.00000 -2.23504 1.95372 2.23503 -0.00001 -2.09443 -1.95373 2.09442 0.00000 -2.83074 -0.65513 1.15460 1.18924 -2.91835 -1.10861 -0.84945 1.32615 3.13588 -1.04789 1.14634 -3.09097 1.07490 -3.01405 -0.96817 3.11779 -0.97116 1.07472 2.83074 0.65514 -1.15460 -1.18923 2.91835 1.10862 0.84945 -1.32615 -3.13588 1.04790 3.09097 -1.14634 -1.07490 0.96817 3.01405 -3.11779 -1.07471 0.97116 1.11863 -1.04094 -3.11303 -1.02311 3.10052 1.02842 -2.99162 1.13200 -0.94010 -0.35146 2.80232 1.92187 -1.20753 -2.52627 0.62752 -1.11863 1.04094 3.11303 1.02311 -3.10052 -1.02842 2.99162 -1.13200 0.94010 0.35146 -2.80232 -1.92187 1.20753 2.52627 -0.62751 0.00000 -3.12887 3.12887 0.00000 -1.13994 0.96685 3.03645 1.13991 -3.03648 -0.96688 3.14158 -1.03481 1.03478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000026 0.003821 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.967508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 14 16 16 17 17 18 18 19 19 19 11 12 13 13 14 15 16 18 17 18 10 11 16 20 12 17 21 13 14 13 15 15 22 23 24 25 19 26 27 28 29 1.8393 1.8393 1.8692 1.8486 1.7665 1.7665 1.4656 1.4668 1.4656 1.4668 1.5853 1.5776 1.5387 1.1069 1.5776 1.5387 1.1069 1.5752 1.534 1.5752 1.534 1.3605 1.1095 1.1043 1.1043 1.1095 1.5382 1.1008 1.1034 1.1031 1.1031 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 17 10 10 10 11 11 16 9 9 9 12 12 17 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 11 6 6 12 7 7 7 9 9 22 8 8 8 10 10 24 7 7 7 8 8 19 18 18 18 27 27 28 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 18 11 16 20 16 20 20 12 17 21 17 21 21 9 13 14 13 14 14 10 13 15 13 15 15 4 11 12 11 12 12 11 15 15 12 14 14 9 22 23 22 23 23 10 24 25 24 25 25 8 19 26 19 26 26 27 28 29 28 29 29 117.4106 117.4107 102.4649 118.0334 108.314 115.4444 106.1802 105.7511 102.4649 118.0336 108.3139 115.4446 106.1801 105.7508 113.1897 116.018 115.8713 100.9006 110.2921 98.7845 113.1898 116.0181 115.8713 100.9005 110.2921 98.7844 106.7537 114.0674 114.0673 114.8902 114.8902 92.0065 124.7539 128.069 107.1726 124.7538 128.0689 107.1727 115.1496 111.3401 104.6444 108.7561 108.7768 107.8599 115.15 104.6443 111.3402 108.7766 108.7559 107.8599 113.1277 113.2954 102.7527 113.2953 102.7526 110.5164 113.8432 109.0097 109.0096 108.0561 108.056 108.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 18 18 18 16 16 16 18 18 18 17 17 17 11 11 11 16 16 16 20 20 20 10 10 10 16 16 16 20 20 20 10 10 10 11 11 11 20 20 20 9 9 9 17 17 17 21 21 21 9 9 9 12 12 12 21 21 21 1 1 1 9 9 9 14 14 14 1 1 9 9 13 13 2 2 2 10 10 10 15 15 15 2 2 10 10 13 13 5 5 11 11 7 7 7 8 8 8 26 26 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 16 16 16 18 18 18 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 9 22 23 8 19 26 10 24 25 7 19 26 12 17 21 12 17 21 12 17 21 1 13 14 1 13 14 1 13 14 7 22 23 7 22 23 7 22 23 2 13 15 2 13 15 2 13 15 8 24 25 8 24 25 8 24 25 3 4 12 3 4 12 3 4 12 5 15 5 15 5 15 3 4 11 3 4 11 3 4 11 6 14 6 14 6 14 6 12 6 12 27 28 29 27 28 29 27 28 82.6671 -41.7203 -157.9783 -67.7633 62.9368 -177.8091 -82.666 157.9795 41.7216 67.7624 -62.9377 177.8082 -0.0001 -128.0392 111.9486 128.0386 -0.0005 -120.0127 -111.9489 120.0119 -0.0002 -162.1911 -37.547 66.1639 68.1505 -167.2054 -63.4945 -48.6616 75.9825 179.6934 -60.0574 65.6739 -177.0974 61.5525 -172.7161 -55.4874 178.6062 -55.6624 61.5663 162.1912 37.5471 -66.1637 -68.15 167.2059 63.4951 48.6618 -75.9823 -179.6931 60.058 177.0979 -65.6736 -61.5524 55.4876 172.716 -178.6059 -61.566 55.6625 64.0906 -59.6379 -178.357 -58.6093 177.6622 58.9431 -171.3853 64.8861 -53.8329 -20.1531 160.5671 110.0809 -69.1989 -144.7807 35.9395 -64.0906 59.6379 178.357 58.6093 -177.6622 -58.9431 171.3853 -64.8862 53.8329 20.1531 -160.5672 -110.081 69.1987 144.7808 -35.9395 0.0 -179.2484 179.2484 0.0 -65.3093 55.3996 173.982 65.3071 -173.984 -55.4015 179.9988 -59.2923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.8344999999999 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3.454685 2.933307 2.945677 2.553473 2.331595 1.533960 2.360561 1.360497 0.000000 3.437909 5.400689 4.578412 5.478269 3.925823 5.112838 1.465597 3.093543 1.538717 2.678382 2.634799 3.716561 3.866350 3.145269 3.743965 0.000000 5.400694 3.437909 4.578408 5.478273 5.112852 3.925836 3.093536 1.465596 2.678385 1.538718 3.716566 2.634803 3.866353 3.743976 3.145280 3.031658 0.000000 5.421025 5.421016 6.179240 6.491066 4.203788 4.203782 1.466846 1.466849 3.314157 3.314155 4.134843 4.134839 5.059602 3.694934 3.694932 2.505793 2.505795 0.000000 6.436462 6.436464 6.999626 7.781225 5.634686 5.634688 2.510461 2.510460 4.132978 4.132980 5.284131 5.284133 6.191342 5.115996 5.115997 3.094838 3.094847 1.538225 0.000000 2.903059 4.634675 2.676645 4.476084 4.801311 5.578969 3.432593 4.167359 1.106933 2.200294 2.164999 3.139518 2.737781 3.479358 3.899892 2.125483 3.381232 4.235023 4.799774 0.000000 4.634669 2.903060 2.676637 4.476079 5.578968 4.801313 4.167350 3.432593 2.200293 1.106933 3.139513 2.164999 2.737777 3.899892 3.479358 3.381233 2.125481 4.235023 4.799780 2.280950 0.000000 4.350376 5.815594 4.988254 6.326008 5.006410 5.854588 2.135981 3.306812 2.167139 2.970361 3.567018 4.315419 4.592871 4.164459 4.569913 1.109494 3.020331 2.688844 2.697058 2.407956 3.425726 0.000000 2.990833 6.225205 4.901715 5.711149 3.912706 5.808969 2.045899 4.115626 2.163539 3.597056 2.837171 4.455879 4.260816 3.474598 4.377183 1.104264 4.124497 3.357560 3.880450 2.446191 4.226754 1.789378 0.000000 6.225208 2.990831 4.901704 5.711151 5.808987 3.912728 4.115619 2.045896 3.597056 2.163537 4.455883 2.837174 4.260816 4.377196 3.474613 4.124497 1.104264 3.357565 3.880465 4.226750 2.446184 4.094031 5.209056 0.000000 5.815594 4.350375 4.988244 6.326007 5.854599 5.006424 3.306817 2.135981 2.970359 2.167137 4.315419 3.567020 4.592868 4.569921 4.164468 3.020334 1.109494 2.688855 2.697076 3.425717 2.407950 2.603009 4.094032 1.789378 0.000000 5.925201 5.925185 6.977932 6.876547 4.049512 4.049499 2.018988 2.018989 4.171979 4.171975 4.702192 4.702185 5.656267 3.929477 3.929472 3.365014 3.365014 1.100815 2.182853 5.164151 5.164148 3.690426 4.048901 4.048903 3.690435 0.000000 6.327267 6.327258 6.546700 7.745477 6.106773 6.106768 2.876398 2.876381 3.838890 3.838886 5.212111 5.212107 6.025825 5.352589 5.352587 2.908197 2.908187 2.226176 1.103410 4.287967 4.287966 2.166189 3.726211 3.726200 2.166185 3.127264 0.000000 6.667926 7.397536 7.693258 8.410285 5.819599 6.341488 2.728673 3.440363 4.693460 4.987143 5.766085 6.108360 6.862679 5.591151 5.805243 3.391202 4.115479 2.165242 1.103071 5.309759 5.681916 3.015554 3.904272 4.958346 3.709692 2.503212 1.785715 0.000000 7.397544 6.667958 7.693282 8.410306 6.341490 5.819618 3.440360 2.728685 4.987159 4.693487 6.108374 5.766111 6.862701 5.805255 5.591171 4.115479 3.391239 2.165240 1.103071 5.681929 5.309794 3.709686 4.958335 3.904321 3.015603 2.503197 1.785714 1.793340 0.000000 0.2919948 0.2265901 0.2066612 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= 247 247 247 247 247 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 12561 NPrTT= 59076 LenC2= 10715 LenP2D= 32397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.25D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3334.40403811638 -3334.43246523929 -0.028427122903 -3334.57020977778 -0.137744538497 -3334.61340818474 -0.043198406959 -3334.63225778034 -0.018849595595 -3334.63313447944 -0.000876699100 -3334.63336394323 -0.000229463789 -3334.63337342225 -0.000009479028 -3334.63361498884 -0.000241566583 -3334.63361614002 -0.000001151183 -3334.63361596493 0.000000175090 -3334.63361627443 -0.000000309496 -3334.63361628420 -0.000000009773 -3334.63361628544 -0.000000001237 -3334.63361628552 -0.000000000085 -3334.63361628558 -0.000000000054 -3334.63361628555 0.000000000023 -3334.63361629 17 3.325635307256e+03 -1.329539603198e+04 3.937429903492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072422. IVT= 221396 IEndB= 221396 NGot= 939524096 MDV= 381138535 LenX= 381138535 LenY= 381071530 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55883329e+00 2.63473895e-04 -1.36314562e+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 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010563432 -0.036020781 -0.002883947 0.010593217 0.036097042 -0.002876860 0.004615991 0.000000010 -0.027933403 0.013923701 0.000002656 0.015256965 -0.009261177 -0.024543231 0.029280656 -0.009257694 0.024524893 0.029270434 0.000211739 -0.009361964 0.020836242 0.000134442 0.009335835 0.020936369 0.002030125 0.003990958 -0.007384195 0.002064648 -0.003971868 -0.007424739 -0.010944628 0.016133495 -0.004917550 -0.010993227 -0.016253613 -0.004906513 -0.018339672 0.000000746 0.005344997 0.005324690 0.001339219 -0.015967408 0.005330131 -0.001280451 -0.015918803 0.014851248 -0.011178892 -0.010811132 0.014908797 0.011180725 -0.010895296 -0.033791461 0.000006477 0.022373070 0.000111976 -0.000009911 -0.012971684 0.005184267 -0.003670834 -0.002904659 0.005174212 0.003653514 -0.002875663 -0.003205439 0.005301713 -0.010040881 0.001880164 -0.006774058 0.001467539 0.001870661 0.006768993 0.001479973 -0.003213766 -0.005300661 -0.010046561 0.004076262 0.000004360 0.006548870 0.000160636 0.000002818 -0.009199483 -0.001990018 -0.003879860 0.003582953 -0.002013256 0.003902671 0.003580709 0.036097042 0.012469965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3334.65739902156 -3334.65740932790 -0.000010306337 -3334.65740868123 0.000000646668 -3334.65740963428 -0.000000953053 -3334.65740964210 -0.000000007815 -3334.65740964657 -0.000000004470 -3334.65740964680 -0.000000000231 -3334.65740964686 -0.000000000062 -3334.65740965 8 3.324235871632e+03 -1.318744360813e+04 3.884427912782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072422. IVT= 221396 IEndB= 221396 NGot= 939524096 MDV= 381138535 LenX= 381138535 LenY= 381071530 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727335 -100.727335 -100.726891 -100.720644 -100.719579 -100.719578 -18.783087 -18.783085 -10.058146 -10.024772 -10.024762 -10.012166 -9.992927 -9.992433 -9.971644 -9.971635 -9.955803 -9.955754 -9.910779 -9.206164 -9.206133 -9.205725 -9.199349 -9.198450 -9.198401 -7.032525 -7.032524 -7.031899 -7.026161 -7.024646 -7.024644 -7.017880 -7.017878 -7.017570 -7.017454 -7.017331 -7.017324 -7.010809 -7.010760 -7.010209 -7.010209 -7.009998 -7.009997 -0.980979 -0.928798 -0.908022 -0.828886 -0.817628 -0.799228 -0.787637 -0.771895 -0.766593 -0.739416 -0.697246 -0.693922 -0.657147 -0.633615 -0.623374 -0.551114 -0.548024 -0.528911 -0.492012 -0.489433 -0.475819 -0.473301 -0.464369 -0.453020 -0.426655 -0.415026 -0.414654 -0.405749 -0.403230 -0.395106 -0.386708 -0.382180 -0.380114 -0.365874 -0.354021 -0.347735 -0.344623 -0.325050 -0.311746 -0.310185 -0.301145 -0.295914 -0.289811 -0.287539 -0.286727 -0.280574 -0.279718 -0.276203 -0.273768 -0.272500 -0.272429 -0.241996 -0.227964 -0.222135 -0.095666 -0.064266 -0.053011 -0.045896 -0.016135 -0.006726 0.003895 0.043632 0.046007 0.048025 0.071193 0.071706 0.081192 0.101854 0.107923 0.112689 0.114184 0.118205 0.131291 0.140709 0.141779 0.155828 0.157613 0.178357 0.179938 0.188482 0.191108 0.202122 0.220687 0.222488 0.231463 0.251259 0.260100 0.262562 0.281988 0.292204 0.308352 0.309476 0.321325 0.326982 0.338066 0.343552 0.349901 0.356045 0.366352 0.372491 0.381814 0.392672 0.403545 0.405362 0.425715 0.430408 0.444414 0.463142 0.468524 0.482355 0.486985 0.487834 0.503397 0.505999 0.523927 0.527437 0.564467 0.578661 0.603050 0.604444 0.631096 0.637325 0.644910 0.654851 0.666964 0.671880 0.677466 0.698750 0.708924 0.721652 0.729823 0.740630 0.744827 0.761544 0.768305 0.792109 0.794162 0.826481 0.847164 0.863658 0.891496 0.897850 0.906557 0.941281 0.941472 0.974554 0.984742 0.989349 1.000468 1.031268 1.042963 1.046887 1.049067 1.068646 1.079892 1.092658 1.109565 1.124422 1.146294 1.151358 1.163685 1.195142 1.226515 1.232341 1.252147 1.283302 1.283955 1.361207 1.424930 1.532046 1.728610 1.753399 5.824506 5.841629 5.855648 5.861399 5.864999 5.874677 5.882715 5.885760 5.887869 5.894913 5.905821 5.909328 5.923546 5.924182 5.931387 5.939684 5.951609 5.952550 8.685425 8.722415 8.783356 8.930439 8.950173 8.968777 22.333131 22.420714 22.479218 22.522627 22.529613 22.589334 22.597132 22.614935 22.642465 22.664287 22.697891 41.523025 41.526071 217.569761 217.610905 217.683816 217.859903 217.879139 217.903241 137.016708 137.016828 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-0.00466 0.00334 0.00226 0.00679 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74385 1.22399 0.97505 1.00954 1.09352 0.91736 1.80061 1.78337 1.80319 0.22740 0.22901 0.22708 0.89708 0.67544 0.93154 0.90405 0.56195 0.93764 0.74385 1.22399 0.97505 1.00954 1.09352 0.91736 1.80061 1.78337 1.80319 0.22740 0.22901 0.22708 0.89708 0.67544 0.93155 0.90404 0.56195 0.93764 0.74386 1.22398 0.97503 1.01011 1.09455 0.90517 1.80068 1.80296 1.78322 0.22727 0.22714 0.22930 0.89909 0.92797 0.67007 0.89797 0.94891 0.54837 0.74386 1.22397 0.97511 1.00993 1.09938 0.89840 1.78750 1.80335 1.79587 0.22868 0.22699 0.22782 0.72828 0.93440 0.83633 0.63206 0.94070 0.77807 0.74385 1.22398 0.97529 1.00861 1.10093 0.91753 1.80155 1.79517 1.79041 0.22725 0.22739 0.22789 0.90982 0.83286 0.77075 0.91555 0.77677 0.69717 0.74385 1.22398 0.97529 1.00861 1.10093 0.91753 1.80155 1.79517 1.79040 0.22725 0.22739 0.22789 0.90982 0.83289 0.77072 0.91555 0.77681 0.69713 1.13240 0.85934 0.94756 0.89794 1.20160 1.11827 1.09433 0.37581 0.29790 0.29706 1.13240 0.85934 0.94756 0.89794 1.20159 1.11826 1.09434 0.37581 0.29789 0.29707 1.17437 0.81396 0.72056 0.59993 0.86362 0.84812 0.89228 -0.00904 0.02904 0.14140 1.17437 0.81396 0.72056 0.59993 0.86362 0.84813 0.89227 -0.00904 0.02906 0.14138 1.17456 0.81372 0.71108 0.76203 0.85622 0.75088 0.88954 0.06618 0.08987 0.05094 1.17456 0.81372 0.71108 0.76203 0.85622 0.75088 0.88954 0.06618 0.08987 0.05094 1.17486 0.81348 0.71143 0.92288 0.79718 0.88547 0.71184 0.10438 0.13626 0.26419 1.17441 0.81392 0.73468 0.63361 0.85947 0.88092 0.81078 0.19618 -0.11460 -0.02229 1.17441 0.81392 0.73468 0.63362 0.85947 0.88093 0.81077 0.19618 -0.11459 -0.02230 1.17438 0.81407 0.73831 0.67722 0.86604 0.95069 0.77963 0.08831 0.19418 0.10068 1.17438 0.81407 0.73831 0.67722 0.86604 0.95068 0.77964 0.08831 0.19418 0.10069 1.17464 0.81404 0.77205 0.48379 0.79835 0.67576 0.98739 0.07170 0.05492 0.18361 1.17421 0.81436 0.72733 0.67971 0.88169 0.93999 0.90536 0.15961 0.24002 0.17154 0.50920 0.19995 0.50919 0.19995 0.51440 0.29457 0.51087 0.23897 0.51087 0.23897 0.51440 0.29457 0.51820 0.23812 0.51260 0.27808 0.50622 0.24662 0.50622 0.24662 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H H H H H H H 0.058340 0.058340 0.084341 0.129307 0.057222 0.057221 -0.222201 -0.222201 -0.074245 -0.074242 -0.165027 -0.165027 -0.521955 0.032924 0.032922 -0.383520 -0.383521 -0.016247 -0.693830 0.290857 0.290855 0.191028 0.250158 0.250158 0.191026 0.243686 0.209319 0.247155 0.247156 0.00000 -1.66198278e+00 7.35910647e-05 -1.40602845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2243 0.0002 -3.5738 5.5332 -150.1972 -156.1332 -147.8572 -0.0002 6.0574 -0.0005 1.1987 -4.7373 3.5386 -0.0002 6.0574 -0.0005 -225.5856 0.0046 -41.9658 -58.8435 0.0013 -9.9238 -66.5960 0.0010 -19.1145 0.0002 -3656.0626 -2265.2990 -1858.4358 0.0015 103.6301 0.0047 -0.0110 63.7612 -0.0107 -1043.3623 -936.4806 -688.5243 -0.0053 38.7167 0.0033 0 -3334.6574096 8.36E-9 5.595E-5 0.8911971,-3.5220909,2.6308938,-0.0001743,4.5035475,-0.0003653 C01 [X(C11H10Cl6O2)] -1.6619828 0.0000736 -1.4060284 @ -0.000002935 0.000008610 0.000017805 -0.000002895 -0.000008503 0.000017789 0.000027526 -0.000000071 -0.000129185 -0.000098108 -0.000000030 -0.000031158 0.000012699 0.000030168 -0.000031747 0.000012671 -0.000030138 -0.000031761 -0.000071892 0.000053558 0.000029726 -0.000072312 -0.000054288 0.000030439 -0.000015171 -0.000035787 -0.000000177 -0.000015128 0.000035991 -0.000000252 -0.000047091 -0.000119129 -0.000107199 -0.000047000 0.000118646 -0.000107231 0.000095427 0.000000170 0.000246524 0.000000473 -0.000094555 0.000107811 0.000000246 0.000094720 0.000108072 0.000108768 -0.000042305 -0.000001284 0.000109117 0.000042465 -0.000001959 0.000045396 0.000000669 0.000087949 -0.000021759 -0.000000062 -0.000033361 0.000010715 -0.000002291 -0.000009949 0.000010696 0.000002194 -0.000009703 0.000002068 0.000023698 -0.000047009 0.000009606 -0.000029512 -0.000015539 0.000009542 0.000029441 -0.000015507 0.000002029 -0.000023729 -0.000046967 -0.000046037 -0.000000011 -0.000006430 0.000002852 -0.000000023 -0.000025289 -0.000009712 -0.000026295 0.000002808 -0.000009790 0.000026398 0.000002783 376.8344999999999 AuxInfo=1/0/N:19,16,17,18,9,10,14,15,11,12,13,5,6,1,2,3,4,7,8/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:7.3,8.3/rA:29ClClClClClClOOCCCCCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s5s11;s6s12s14;s7s9;s8s10;s7s8;s18;s9;s10;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102854 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.8344999999999 0 1 AuxInfo=1/0/N:19,16,17,18,9,10,14,15,11,12,13,5,6,1,2,3,4,7,8/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:7.3,8.3/rA:29ClClClClClClOOCCCCCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s5s11;s6s12s14;s7s9;s8s10;s7s8;s18;s9;s10;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22215.inp" -scrdir="/scratch/" chk=000102854-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 000102854 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000534 0.000166 0.012712 0.003253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.597758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2644.1223639919 258 568 258 97 97 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 29 29 29 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 0 376.8344999999999 AuxInfo=1/0/N:19,16,17,18,9,10,14,15,11,12,13,5,6,1,2,3,4,7,8/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:7.3,8.3/rA:29ClClClClClClOOCCCCCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s5s11;s6s12s14;s7s9;s8s10;s7s8;s18;s9;s10;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.722365 0.000000 3.614707 3.614705 0.000000 3.567565 3.567566 2.983839 0.000000 3.393339 5.636154 5.702981 4.288992 0.000000 5.636152 3.393339 5.702980 4.288990 3.539004 0.000000 4.135241 5.577579 5.560423 5.821093 3.290543 4.414936 0.000000 5.577604 4.135238 5.560430 5.821110 4.414970 3.290560 2.448170 0.000000 2.855994 4.150708 3.083155 4.175293 3.912397 4.573536 2.536222 3.211474 0.000000 4.150706 2.855995 3.083153 4.175293 4.573537 3.912398 3.211459 2.536226 1.585300 0.000000 1.839259 4.043701 2.894261 2.889536 2.926271 4.072288 3.170290 3.949578 1.577562 2.466065 0.000000 4.043701 1.839259 2.894260 2.889536 4.072290 2.926271 3.949556 3.170300 2.466067 1.577563 2.266308 0.000000 2.899274 2.899274 1.869235 1.848557 3.994796 3.994795 4.426439 4.426453 2.430997 2.430996 1.575184 1.575183 0.000000 2.863233 3.997920 4.115979 3.105995 1.766523 2.816985 2.933284 3.454713 2.553472 2.945677 1.533960 2.331596 2.360562 0.000000 3.997919 2.863233 4.115978 3.105994 2.816986 1.766523 3.454685 2.933306 2.945677 2.553472 2.331595 1.533960 2.360561 1.360497 0.000000 3.437909 5.400689 4.578412 5.478269 3.925822 5.112838 1.465597 3.093543 1.538717 2.678382 2.634798 3.716561 3.866351 3.145268 3.743964 0.000000 5.400694 3.437909 4.578407 5.478274 5.112852 3.925836 3.093536 1.465595 2.678385 1.538718 3.716566 2.634803 3.866353 3.743975 3.145280 3.031658 0.000000 5.421025 5.421016 6.179240 6.491067 4.203789 4.203783 1.466846 1.466850 3.314158 3.314155 4.134843 4.134839 5.059603 3.694934 3.694932 2.505793 2.505795 0.000000 6.436461 6.436464 6.999625 7.781225 5.634686 5.634689 2.510460 2.510461 4.132977 4.132979 5.284131 5.284133 6.191343 5.115995 5.115997 3.094838 3.094847 1.538224 0.000000 2.903059 4.634674 2.676644 4.476084 4.801311 5.578969 3.432593 4.167359 1.106933 2.200293 2.164999 3.139517 2.737781 3.479358 3.899892 2.125484 3.381232 4.235023 4.799774 0.000000 4.634670 2.903060 2.676637 4.476080 5.578968 4.801313 4.167351 3.432593 2.200293 1.106934 3.139513 2.164999 2.737777 3.899891 3.479358 3.381234 2.125481 4.235023 4.799780 2.280950 0.000000 4.350376 5.815595 4.988254 6.326008 5.006410 5.854589 2.135981 3.306813 2.167138 2.970360 3.567018 4.315419 4.592871 4.164458 4.569913 1.109494 3.020332 2.688844 2.697058 2.407956 3.425727 0.000000 2.990834 6.225205 4.901716 5.711149 3.912705 5.808969 2.045898 4.115626 2.163538 3.597055 2.837171 4.455879 4.260816 3.474597 4.377182 1.104263 4.124497 3.357560 3.880449 2.446192 4.226754 1.789378 0.000000 6.225208 2.990831 4.901704 5.711152 5.808987 3.912728 4.115619 2.045896 3.597057 2.163537 4.455883 2.837175 4.260816 4.377196 3.474613 4.124497 1.104264 3.357565 3.880465 4.226749 2.446184 4.094031 5.209056 0.000000 5.815594 4.350375 4.988244 6.326008 5.854600 5.006424 3.306817 2.135981 2.970359 2.167137 4.315420 3.567020 4.592869 4.569921 4.164468 3.020334 1.109494 2.688854 2.697076 3.425718 2.407951 2.603009 4.094032 1.789378 0.000000 5.925201 5.925185 6.977932 6.876548 4.049512 4.049499 2.018989 2.018990 4.171979 4.171974 4.702193 4.702186 5.656268 3.929476 3.929472 3.365014 3.365014 1.100815 2.182854 5.164152 5.164149 3.690426 4.048900 4.048902 3.690434 0.000000 6.327267 6.327258 6.546700 7.745478 6.106774 6.106768 2.876399 2.876382 3.838890 3.838886 5.212112 5.212108 6.025825 5.352589 5.352587 2.908198 2.908188 2.226176 1.103409 4.287968 4.287967 2.166189 3.726211 3.726200 2.166185 3.127264 0.000000 6.667926 7.397535 7.693257 8.410285 5.819598 6.341488 2.728673 3.440364 4.693459 4.987142 5.766085 6.108360 6.862679 5.591150 5.805242 3.391202 4.115479 2.165241 1.103071 5.309759 5.681916 3.015554 3.904272 4.958345 3.709692 2.503212 1.785715 0.000000 7.397544 6.667957 7.693281 8.410306 6.341490 5.819618 3.440360 2.728685 4.987159 4.693487 6.108374 5.766111 6.862701 5.805254 5.591170 4.115479 3.391238 2.165240 1.103071 5.681929 5.309794 3.709686 4.958334 3.904320 3.015602 2.503197 1.785714 1.793340 0.000000 C11H10Cl6O2 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 0 376.8344999999999 AuxInfo=1/0/N:19,16,17,18,9,10,14,15,11,12,13,5,6,1,2,3,4,7,8/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:7.3,8.3/rA:29ClClClClClClOOCCCCCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s5s11;s6s12s14;s7s9;s8s10;s7s8;s18;s9;s10;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2919948 0.2265901 0.2066612 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= 12561 NPrTT= 59076 LenC2= 10715 LenP2D= 32397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.25D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 247 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3334.44359416883 -3334.01609598211 0.427498186717 -3334.49164194427 -0.475545962156 -3334.61468085878 -0.123038914513 -3334.64230740828 -0.027626549498 -3334.65579702611 -0.013489617831 -3334.65693670472 -0.001139678611 -3334.65726173821 -0.000325033492 -3334.65728276358 -0.000021025367 -3334.65728785333 -0.000005089754 -3334.65742554236 -0.000137689029 -3334.65742648864 -0.000000946280 -3334.65742621015 0.000000278490 -3334.65742670208 -0.000000491933 -3334.65742671429 -0.000000012203 -3334.65742671589 -0.000000001606 -3334.65742671610 -0.000000000209 -3334.65742671603 0.000000000068 -3334.65742672 18 3.324236302249e+03 -1.318744393947e+04 3.884427846514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072838. IVT= 221812 IEndB= 221812 NGot= 939524096 MDV= 381138119 LenX= 381138119 LenY= 381071114 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566860018. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.74D-14 1.11D-09 XBig12= 2.84D+02 9.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.74D-14 1.11D-09 XBig12= 1.03D+02 3.95D+00. 87 vectors produced by pass 2 Test12= 1.74D-14 1.11D-09 XBig12= 8.20D-01 1.48D-01. 87 vectors produced by pass 3 Test12= 1.74D-14 1.11D-09 XBig12= 7.62D-04 2.38D-03. 82 vectors produced by pass 4 Test12= 1.74D-14 1.11D-09 XBig12= 4.90D-07 6.00D-05. 15 vectors produced by pass 5 Test12= 1.74D-14 1.11D-09 XBig12= 7.03D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.11D-09 XBig12= 1.51D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.533 0.000 180.339 7.093 0.000 163.570 254.393 0.000 353.784 25.841 0.000 308.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2891.700S 2017-07-30T12:25:38.000+02:00 -100.72734 -100.72734 -100.72689 -100.72064 -100.71959 -100.71959 -18.78304 -18.78303 -10.05816 -10.02479 -10.02478 -10.01215 -9.99291 -9.99242 -9.97163 -9.97162 -9.95581 -9.95576 -9.91078 -9.20617 -9.20614 -9.20572 -9.19935 -9.19846 -9.19841 -7.03253 -7.03253 -7.03189 -7.02615 -7.02465 -7.02465 -7.01789 -7.01789 -7.01756 -7.01745 -7.01734 -7.01733 -7.01081 -7.01076 -7.01022 -7.01022 -7.01001 -7.01001 -0.98096 -0.92878 -0.90803 -0.82889 -0.81763 -0.79923 -0.78764 -0.77190 -0.76659 -0.73942 -0.69724 -0.69392 -0.65715 -0.63361 -0.62337 -0.55111 -0.54802 -0.52892 -0.49201 -0.48943 -0.47581 -0.47330 -0.46436 -0.45302 -0.42665 -0.41503 -0.41465 -0.40574 -0.40322 -0.39510 -0.38671 -0.38218 -0.38011 -0.36587 -0.35402 -0.34774 -0.34462 -0.32505 -0.31173 -0.31020 -0.30114 -0.29592 -0.28982 -0.28755 -0.28673 -0.28058 -0.27972 -0.27620 -0.27377 -0.27250 -0.27243 -0.24197 -0.22795 -0.22214 -0.09567 -0.06427 -0.05302 -0.04591 -0.01614 -0.00672 0.00389 0.04363 0.04603 0.04807 0.07119 0.07170 0.08122 0.10185 0.10792 0.11267 0.11418 0.11822 0.13131 0.14072 0.14178 0.15585 0.15762 0.17835 0.17994 0.18850 0.19111 0.20213 0.22069 0.22245 0.23144 0.25141 0.26010 0.26258 0.28200 0.29222 0.30847 0.30947 0.32133 0.32704 0.33807 0.34355 0.34990 0.35622 0.36639 0.37247 0.38181 0.39285 0.40354 0.40553 0.42575 0.43040 0.44442 0.46318 0.46851 0.48239 0.48692 0.48782 0.50342 0.50595 0.52389 0.52744 0.56447 0.57863 0.60302 0.60444 0.63111 0.63732 0.64491 0.65481 0.66697 0.67189 0.67745 0.69875 0.70890 0.72164 0.72981 0.74062 0.74484 0.76147 0.76833 0.79212 0.79415 0.82647 0.84716 0.86364 0.89150 0.89788 0.90651 0.94128 0.94149 0.97455 0.98475 0.98941 1.00041 1.03130 1.04296 1.04688 1.04907 1.06865 1.07989 1.09272 1.10960 1.12447 1.14630 1.15136 1.16374 1.19517 1.22653 1.23237 1.25216 1.28329 1.28397 1.36120 1.42494 1.53202 1.72863 1.75339 5.82448 5.84163 5.85570 5.86140 5.86500 5.87465 5.88269 5.88579 5.88789 5.89491 5.90581 5.90935 5.92354 5.92420 5.93139 5.93971 5.95160 5.95255 8.68542 8.72243 8.78337 8.93045 8.95016 8.96878 22.33313 22.42073 22.47922 22.52263 22.52961 22.58933 22.59714 22.61494 22.64247 22.66429 22.69790 41.52307 41.52612 217.56975 217.61091 217.68382 217.85990 217.87913 217.90323 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H H H H H H H 0.058399 0.058399 0.084404 0.129377 0.057248 0.057248 -0.222365 -0.222365 -0.073999 -0.073996 -0.165349 -0.165349 -0.522222 0.033018 0.033016 -0.383430 -0.383432 -0.015805 -0.694223 0.290867 0.290865 0.190997 0.250103 0.250102 0.190995 0.243665 0.209377 0.247227 0.247228 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C 0.058399 0.058399 0.084404 0.129377 0.057248 0.057248 -0.222365 -0.222365 0.216867 0.216869 -0.165349 -0.165349 -0.522222 0.033018 0.033016 0.057669 0.057666 0.227860 0.009608 0.00000 1.48195992e+00 1.19002906e-05 -1.59399870e+00 1.70533451e+02 3.30713677e-06 1.80339434e+02 7.09271671e+00 -2.29469347e-05 1.63569668e+02 -0.0022 -0.0017 -0.0016 4.1715 4.9913 12.4634 63.5633 71.2046 92.8948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.5294 71.1607 92.8948 98.9984 120.6017 130.0313 130.7116 146.9134 147.6315 155.3884 162.3692 180.1392 180.2319 200.4750 226.6785 263.0821 310.8761 317.4502 333.5530 334.4032 346.0825 370.3106 410.0029 418.5109 424.5061 467.0053 475.6541 541.9188 581.2345 617.0316 627.2932 654.7104 679.2219 736.7606 746.8905 767.5034 805.7942 818.4907 843.9992 880.4745 896.3903 931.4648 960.7127 963.8683 1011.0914 1015.8910 1047.8948 1064.1949 1069.8866 1095.0111 1100.9727 1112.9794 1115.3510 1154.7552 1166.5823 1244.3901 1244.5814 1282.5350 1295.4402 1299.0003 1318.7714 1332.2549 1355.1826 1371.8640 1375.8391 1389.8984 1453.3441 1453.5091 1475.4973 1478.2164 1604.6064 2973.9597 2977.0315 3002.5805 3010.0370 3023.4289 3063.2934 3064.9824 3083.5164 3105.4592 3108.1843 7.9188 4.5994 22.7345 23.1666 10.7798 5.8456 9.7265 23.6081 10.7054 34.4822 5.5902 1.4848 8.1613 13.2176 3.2982 20.2630 23.1699 5.9589 4.6923 2.5507 9.9648 15.7425 3.0225 6.2217 4.1502 6.5481 5.4314 6.5754 9.9512 3.1312 5.2532 9.7999 7.2134 4.3442 4.4017 3.5949 6.0711 4.5831 9.1194 5.7296 5.0520 2.7012 4.3391 4.1702 5.2761 3.9646 2.9562 4.2128 1.7895 3.9121 3.6826 3.1254 2.4448 2.9952 5.3049 1.4041 1.2128 1.3038 1.2780 1.3507 1.5780 1.2179 1.1401 1.2212 1.2401 1.2254 1.0721 1.0682 1.0507 1.0620 12.0249 1.0649 1.0640 1.0368 1.0829 1.0833 1.0970 1.0976 1.0927 1.0950 1.1005 0.0188 0.0137 0.1156 0.1338 0.0924 0.0582 0.0979 0.3002 0.1375 0.4905 0.0868 0.0284 0.1562 0.3130 0.0999 0.8263 1.3193 0.3538 0.3076 0.1681 0.7032 1.2719 0.2994 0.6421 0.4406 0.8414 0.7240 1.1377 1.9807 0.7024 1.2179 2.4750 1.9607 1.3894 1.4467 1.2477 2.3226 1.8090 3.8274 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