Gaussian 09 GINC-KIMIK2028 CBGUSER 000222380 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.56949999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8675.inp" -scrdir="/scratch/" chk=000222380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222380 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 5 6 10 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 11 26 27 12 28 29 14 30 31 32 33 1.7862 1.3926 1.45 1.2044 1.5423 1.5435 1.5415 1.1174 1.5349 1.1064 1.1051 1.5347 1.1057 1.1064 1.5351 1.1058 1.1068 1.535 1.1069 1.106 1.1055 1.1069 1.5317 1.1074 1.1111 1.5003 1.1136 1.1122 1.5216 1.105 1.109 1.1057 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 12 5 5 5 6 6 10 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 11 11 26 10 10 10 12 12 28 2 2 3 2 2 2 14 14 30 1 1 1 13 13 32 2 4 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 13 6 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 11 11 14 30 31 30 31 31 13 32 33 32 33 33 117.5155 110.1003 111.381 108.4814 109.7736 108.1953 108.8337 111.059 109.8766 110.1626 109.7253 109.8087 106.087 111.0394 110.0905 109.9587 109.7797 109.7406 106.1124 111.2857 109.8318 109.8436 109.9272 109.7527 106.0657 111.3429 109.8151 109.7947 109.7727 109.9336 106.0436 111.1391 110.0036 109.7266 109.9952 109.7205 106.1317 112.0581 110.2238 109.8298 110.0133 109.1591 105.3335 110.9887 110.7466 111.0016 108.1543 110.5007 105.266 121.3597 107.6438 130.9861 107.4108 103.1206 109.7639 112.7142 112.5578 110.768 108.0577 108.434 107.4737 112.1132 111.761 108.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 6 6 6 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 10 10 28 28 29 29 2 2 2 30 30 30 31 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 11 14 30 31 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 11 26 27 11 26 27 11 26 27 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 12 28 29 12 28 29 12 28 29 2 3 2 3 2 3 1 32 33 1 32 33 1 32 33 -10.4403 170.6082 -93.5736 147.1768 29.1016 56.7512 -64.8351 178.6368 178.7666 57.1803 -59.3478 -61.4718 176.9418 60.4138 -56.6774 -178.4641 64.9708 -179.6404 58.5728 -57.9923 61.7217 -60.0651 -176.6302 70.4283 -52.4466 -168.068 -167.3674 69.7576 -45.8637 -49.1244 -171.9993 72.3793 -56.329 -178.2904 65.4199 65.3458 -56.6156 -172.9053 -178.4207 59.618 -56.6717 56.2061 -65.5867 178.1883 178.1741 56.3813 -59.8436 -65.5694 172.6377 56.4128 55.1918 177.2585 -66.3403 177.0978 -60.8355 55.5657 -66.61 55.4567 171.8579 -55.1622 -177.2337 66.3735 66.6553 -55.4162 -171.809 -177.0639 60.8646 -55.5283 174.0634 53.9191 -62.633 -62.9426 176.913 60.3609 52.1752 -67.9691 175.4788 145.5523 -33.2616 -92.7741 88.412 21.9615 -156.8524 57.9939 177.4316 -60.0536 170.8969 -69.6654 52.8493 -62.937 56.5007 179.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7043 LenP2D= 22787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.64D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00185 0.00291 0.00385 0.00454 0.00492 0.00531 0.00572 0.01806 0.01858 0.02164 0.03486 0.03578 0.03628 0.03799 0.03869 0.04104 0.04547 0.04711 0.04727 0.04785 0.04817 0.04839 0.05031 0.05296 0.05470 0.05579 0.05589 0.05763 0.05950 0.06021 0.06495 0.08023 0.08071 0.08126 0.08192 0.08227 0.08383 0.08512 0.08710 0.09567 0.11428 0.12028 0.12128 0.12322 0.13212 0.13778 0.14565 0.15851 0.15957 0.16100 0.17862 0.19775 0.20833 0.22017 0.22837 0.23092 0.23948 0.24807 0.25251 0.27063 0.27550 0.27793 0.28750 0.28759 0.29045 0.29105 0.29463 0.29932 0.31683 0.31920 0.32262 0.32350 0.32494 0.32542 0.32874 0.32902 0.32929 0.32934 0.32940 0.32979 0.32994 0.33038 0.33047 0.33069 0.33075 0.33081 0.33179 0.33281 0.33958 0.39899 0.50895 0.92344 RFO step: Lambda=-1.52571170D-09. 1 2 0.00025531 0.00000003 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.56263 2.66589 2.79964 2.36079 2.93410 2.93231 2.92540 2.10529 2.92482 2.10046 2.09328 2.92302 2.09430 2.09943 2.92265 2.09308 2.09765 2.92427 2.09778 2.09287 2.09278 2.09763 2.91730 2.09587 2.09165 2.86798 2.09810 2.08531 2.87087 2.09268 2.08600 2.08087 2.07795 2.04721 1.91944 1.96954 1.87978 1.92763 1.87808 1.88620 1.95646 1.89470 1.92909 1.90703 1.91042 1.86364 1.96027 1.91335 1.89775 1.92212 1.90586 1.86168 1.94647 1.91952 1.90500 1.92441 1.90359 1.86279 1.94120 1.90617 1.92123 1.90434 1.92561 1.86349 1.93591 1.92483 1.90516 1.92628 1.90479 1.86530 1.98432 1.90837 1.91022 1.90912 1.89263 1.85469 1.96956 1.91588 1.96376 1.86334 1.89338 1.85154 2.14585 1.91936 2.21788 1.89831 1.86778 1.91346 1.90708 1.96633 1.90827 1.93977 1.84877 1.84495 1.93712 1.95358 1.93488 -0.08927 3.03878 -2.29594 1.92893 -0.13889 0.95075 -1.15747 3.08718 3.11166 1.00343 -1.03511 -1.09113 3.08383 1.04529 -0.95576 -3.09856 1.15549 -3.14086 0.99953 -1.02961 1.08719 -1.05561 -3.08474 1.08419 -1.05487 -3.07987 -3.04262 1.10151 -0.92349 -0.99249 -3.13154 1.12664 -0.96802 -3.10864 1.13644 1.13305 -1.00757 -3.04567 -3.11502 1.02754 -1.01056 0.97270 -1.13012 3.11244 3.11054 1.00772 -1.03290 -1.13389 3.04648 1.00586 0.96156 3.10104 -1.13784 3.09938 -1.04432 0.99998 -1.14373 0.99576 3.04006 -0.96139 -3.10004 1.13823 1.14251 -0.99614 -3.04106 -3.09861 1.04593 -0.99899 2.93514 0.85912 -1.19841 -1.20939 2.99777 0.94024 0.80624 -1.26978 2.95588 2.74978 -0.40606 -1.42712 1.70023 0.56151 -2.59432 1.23938 -2.99112 -0.81913 -3.01053 -0.95784 1.21415 -0.88578 1.16691 -2.94429 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00008 -0.00006 -0.00010 -0.00008 -0.00006 -0.00010 -0.00008 -0.00006 -0.00009 -0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00003 -0.00002 0.00014 0.00015 0.00016 0.00003 0.00004 0.00005 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00013 0.00015 0.00013 0.00012 0.00013 0.00011 0.00015 0.00016 0.00014 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 0.00020 0.00015 0.00020 0.00015 0.00017 0.00012 -0.00014 -0.00013 -0.00018 -0.00015 -0.00014 -0.00019 -0.00015 -0.00014 -0.00019 3.56258 2.66588 2.79967 2.36080 2.93412 2.93229 2.92540 2.10530 2.92481 2.10047 2.09328 2.92302 2.09430 2.09943 2.92265 2.09307 2.09765 2.92427 2.09779 2.09287 2.09278 2.09763 2.91729 2.09587 2.09165 2.86799 2.09810 2.08531 2.87085 2.09269 2.08600 2.08089 2.07795 2.04721 1.91943 1.96949 1.87979 1.92767 1.87808 1.88621 1.95647 1.89467 1.92909 1.90704 1.91043 1.86364 1.96025 1.91336 1.89777 1.92211 1.90586 1.86168 1.94646 1.91952 1.90501 1.92440 1.90359 1.86280 1.94121 1.90615 1.92123 1.90434 1.92561 1.86350 1.93591 1.92483 1.90516 1.92628 1.90480 1.86530 1.98428 1.90837 1.91025 1.90913 1.89262 1.85469 1.96958 1.91588 1.96379 1.86333 1.89336 1.85153 2.14586 1.91934 2.21789 1.89835 1.86776 1.91345 1.90706 1.96633 1.90828 1.93979 1.84879 1.84496 1.93707 1.95360 1.93486 -0.08924 3.03876 -2.29580 1.92908 -0.13873 0.95079 -1.15743 3.08723 3.11171 1.00349 -1.03504 -1.09110 3.08387 1.04535 -0.95578 -3.09855 1.15548 -3.14084 0.99957 -1.02959 1.08717 -1.05560 -3.08476 1.08432 -1.05472 -3.07974 -3.04250 1.10164 -0.92338 -0.99234 -3.13138 1.12678 -0.96804 -3.10864 1.13643 1.13301 -1.00759 -3.04571 -3.11505 1.02753 -1.01059 0.97271 -1.13011 3.11246 3.11055 1.00773 -1.03288 -1.13388 3.04649 1.00587 0.96155 3.10103 -1.13786 3.09936 -1.04435 0.99995 -1.14375 0.99573 3.04003 -0.96139 -3.10003 1.13823 1.14249 -0.99615 -3.04107 -3.09862 1.04593 -0.99899 2.93506 0.85904 -1.19849 -1.20950 2.99766 0.94014 0.80614 -1.26988 2.95578 2.74998 -0.40591 -1.42691 1.70039 0.56168 -2.59420 1.23924 -2.99124 -0.81931 -3.01068 -0.95798 1.21396 -0.88593 1.16677 -2.94448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001007 0.000255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.513012e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 5 6 10 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 11 26 27 12 28 29 14 30 31 32 33 1.8853 1.4107 1.4815 1.2493 1.5527 1.5517 1.5481 1.1141 1.5477 1.1115 1.1077 1.5468 1.1083 1.111 1.5466 1.1076 1.11 1.5475 1.1101 1.1075 1.1075 1.11 1.5438 1.1091 1.1069 1.5177 1.1103 1.1035 1.5192 1.1074 1.1039 1.1012 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 12 5 5 5 6 6 10 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 11 11 26 10 10 10 12 12 28 2 2 3 2 2 2 14 14 30 1 1 1 13 13 32 2 4 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 13 6 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 11 11 14 30 31 30 31 31 13 32 33 32 33 33 117.2966 109.9758 112.8463 107.7036 110.4448 107.6058 108.0713 112.0971 108.5581 110.5287 109.265 109.4587 106.7786 112.3153 109.6267 108.7332 110.1293 109.1979 106.6666 111.5245 109.9804 109.1485 110.2604 109.0677 106.7298 111.2226 109.2156 110.0782 109.1104 110.3293 106.7703 110.9196 110.2849 109.1576 110.3678 109.1363 106.874 113.6931 109.3416 109.4475 109.3844 108.4396 106.2659 112.8476 109.772 112.5154 106.7616 108.4828 106.0857 122.9483 109.9714 127.0751 108.7649 107.016 109.6331 109.2677 112.6622 109.336 111.1404 105.9266 105.7078 110.9886 111.9319 110.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 6 6 6 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 10 10 28 28 29 29 2 2 2 30 30 30 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 11 14 30 31 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 11 26 27 11 26 27 11 26 27 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 12 28 29 12 28 29 12 28 29 2 3 2 3 2 3 1 32 33 1 32 33 1 32 -5.1148 174.1093 -131.5475 110.5197 -7.9577 54.4742 -66.3182 176.8822 178.2847 57.4923 -59.3072 -62.5173 176.6903 59.8907 -54.7611 -177.5342 66.2047 -179.9583 57.2686 -58.9924 62.2914 -60.4817 -176.7428 62.1194 -60.4396 -176.4636 -174.3292 63.1119 -52.9121 -56.8653 -179.4242 64.5518 -55.4635 -178.1122 65.1133 64.9192 -57.7295 -174.504 -178.4777 58.8735 -57.901 55.7314 -64.7512 178.3299 178.2207 57.7381 -59.1809 -64.9669 174.5505 57.6315 55.0931 177.6767 -65.1934 177.5812 -59.8352 57.2947 -65.5309 57.0527 174.1826 -55.0835 -177.619 65.2156 65.4611 -57.0744 -174.2397 -177.537 59.9275 -57.2379 168.1714 49.224 -68.6636 -69.2932 171.7594 53.8719 46.1941 -72.7533 169.3592 157.5506 -23.2655 -81.7677 97.4162 32.1724 -148.6437 71.0113 -171.3783 -46.9326 -172.4907 -54.8803 69.5654 -50.7514 66.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933144 0.000000 2.972867 2.266162 0.000000 6.239015 4.835370 4.442710 0.000000 7.033561 5.139107 5.328099 1.542274 0.000000 7.361798 6.115675 5.290379 1.543477 2.529248 0.000000 8.295294 6.578629 6.766603 2.536847 1.534860 2.960166 0.000000 8.576148 7.367733 6.736939 2.537421 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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 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22405 0.97390 1.01158 1.08443 0.91930 1.79917 1.80243 1.78705 0.22751 0.22742 0.22862 0.87895 0.91861 0.72381 0.86997 0.94418 0.63314 1.13236 0.85929 0.94822 0.88767 1.00463 1.22163 1.21312 0.17880 0.40903 0.40227 1.13245 0.85920 0.97450 0.83176 1.26049 1.07523 1.07951 0.39562 0.22348 0.35714 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0.28903 0.51625 0.28539 0.51647 0.28360 0.51461 0.29342 0.51361 0.27625 0.51069 0.25742 0.50390 0.25468 0.50686 0.24026 0.51263 0.25477 0.50385 0.24041 0.50712 0.23212 0.50664 0.22292 -0.4753 -1.7913 -1.9374 2.6811 -78.8991 -96.8452 -94.0114 4.8905 9.3889 -2.4503 11.0194 -6.9267 -4.0928 4.8905 9.3889 -2.4503 -58.5795 -18.1720 -39.4522 22.0460 -15.1698 -55.8568 23.8001 -0.8677 -14.6977 3.1852 -5944.2033 -524.0051 -536.9580 183.2213 318.0189 158.1014 -61.8080 149.8931 -54.8089 -1175.9529 -1215.6536 -172.6811 -33.2708 52.2279 37.8524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257897 0.000000 4.232595 2.338357 0.000000 7.152641 4.979768 4.424846 0.000000 7.730270 5.323668 5.360062 1.552658 0.000000 8.438703 6.272442 5.281704 1.551712 2.542575 0.000000 8.957969 6.778695 6.804681 2.571825 1.547750 2.975740 0.000000 9.575905 7.548114 6.742725 2.573536 2.982180 1.546793 2.548666 0.000000 10.007201 7.771935 7.383093 3.013104 2.558131 2.553454 1.546601 1.547459 0.000000 6.139208 3.744728 2.941127 1.548056 2.583345 2.546065 3.958153 3.934999 4.444424 0.000000 4.813426 2.399171 2.479931 2.588506 3.135875 3.943284 4.569474 5.158649 5.450539 1.543771 0.000000 3.922252 1.410729 1.249276 3.929032 4.594199 5.078320 6.063376 6.438643 6.858405 2.550684 1.517671 0.000000 2.815683 1.481507 2.784531 6.339323 6.778003 7.539075 8.246414 8.883428 9.192660 4.997866 3.782614 2.470214 0.000000 1.885263 2.439441 4.024752 7.247074 7.608853 8.562382 8.979604 9.801551 10.063205 6.063936 4.677121 3.589198 1.519199 0.000000 6.833406 5.135677 4.649935 1.114074 2.168855 2.166733 2.810201 2.809405 3.377949 2.169704 2.793470 4.132076 6.476810 7.200304 0.000000 8.186618 5.454561 5.467826 2.178245 1.111517 2.817676 2.183166 3.392726 2.837440 2.795925 3.463992 4.757095 6.858644 7.828912 3.083919 0.000000 7.059422 4.737504 5.226419 2.200920 1.107718 3.511563 2.182852 3.988584 3.512330 2.839563 2.798286 4.262263 6.217855 6.899106 2.509148 1.781395 0.000000 8.318619 6.410012 5.066891 2.188905 3.505251 1.108257 3.984023 2.191047 3.515130 2.762444 4.182585 5.099369 7.554437 8.587355 2.497361 3.825828 4.358335 0.000000 8.885742 6.419345 5.391810 2.179306 2.818842 1.110972 3.385285 2.181052 2.830726 2.763603 4.237248 5.246328 7.641841 8.794606 3.083443 2.638162 3.834158 1.780095 0.000000 9.509094 7.236256 7.528920 3.528190 2.189491 3.981128 1.107608 3.511971 2.192070 4.765683 5.208007 6.687065 8.712598 9.399333 3.819046 2.505159 2.513660 5.032072 4.211321 0.000000 8.738361 6.923417 6.999888 2.851175 2.180546 3.389189 1.110026 2.827371 2.178490 4.286239 4.725193 6.236007 8.384211 8.969380 2.635067 3.095638 2.495767 4.220096 4.069166 1.779546 0.000000 9.394513 7.706528 6.935819 2.851753 3.393538 2.180633 2.827640 1.110100 2.179851 4.262793 5.318044 6.614743 9.035016 9.823206 2.633020 4.074439 4.222029 2.505490 3.094546 3.838320 2.653369 0.000000 10.487653 8.438007 7.432030 3.529731 3.987872 2.189824 3.512240 1.107500 2.193626 4.731969 6.075808 7.261342 9.723792 10.711107 3.817557 4.219725 5.037061 2.526734 2.503797 4.358442 3.838169 1.779986 0.000000 10.882754 8.771367 8.428913 4.018570 3.518940 3.516038 2.192265 2.194081 1.107451 5.499979 6.449427 7.886803 10.207243 11.014311 4.201862 3.847407 4.352034 4.359596 3.841906 2.535549 2.500583 2.503483 2.539175 0.000000 10.445407 7.947691 7.535847 3.420895 2.837224 2.831643 2.179651 2.180126 1.110016 4.632816 5.719760 7.047385 9.340016 10.319310 4.062619 2.664705 3.838795 3.839300 2.656174 2.503225 3.091550 3.092478 2.504322 1.781075 0.000000 6.736384 3.973706 3.162913 2.182624 2.829574 2.805666 4.251919 4.237871 4.602481 1.109087 2.179417 2.876057 5.146728 6.376673 3.089575 2.585751 3.192235 3.138441 2.562473 4.927603 4.820940 4.807006 4.906032 5.705492 4.520695 0.000000 6.075853 4.055100 2.612898 2.182336 3.530607 2.723565 4.748846 4.182966 5.018168 1.106856 2.165483 2.681710 5.102471 6.190427 2.525561 3.787900 3.859424 2.474479 3.022056 5.660228 4.970724 4.408455 4.835931 6.034988 5.256115 1.772821 0.000000 4.450259 2.804549 3.018356 2.761398 3.370675 4.185929 4.582982 5.212944 5.557740 2.185299 1.110266 2.123182 4.124547 4.708925 2.506340 3.995997 2.916383 4.352107 4.731013 5.271316 4.471780 5.138936 6.191220 6.455523 6.026373 3.095529 2.587289 0.000000 5.158973 2.454292 3.276913 2.949056 2.916578 4.380157 4.367317 5.457500 5.436872 2.214862 1.103496 2.140767 3.925676 4.743310 3.278156 3.108937 2.309990 4.849434 4.557302 4.788325 4.618523 5.698219 6.421499 6.414691 5.621415 2.515104 3.100248 1.768990 0.000000 3.795581 2.093184 3.392499 6.851358 7.149690 8.008713 8.653946 9.377529 9.588052 5.477732 4.354914 3.104592 1.107401 2.155134 7.134809 7.068371 6.599115 8.098434 7.970352 9.031528 8.907844 9.638912 10.191261 10.626320 9.617708 5.413126 5.676163 4.882797 4.309994 0.000000 2.958168 2.124229 2.304232 6.419734 7.087053 7.471915 8.561001 8.882287 9.366755 4.993296 3.998092 2.513495 1.103866 2.195170 6.543462 7.179654 6.665686 7.331641 7.577241 9.137959 8.693044 9.021016 9.647160 10.398162 9.521336 5.157826 4.860282 4.337830 4.403373 1.803986 0.000000 2.430239 3.404331 4.751248 8.277285 8.664602 9.548686 10.056778 10.828494 11.117704 7.032951 5.702552 4.505207 2.172300 1.101151 8.252710 8.837265 7.970940 9.529411 9.739938 10.470617 10.064715 10.865045 11.712182 12.083338 11.343183 7.282045 7.094583 5.775748 5.780452 2.471277 2.596547 0.000000 2.426072 2.616340 4.643214 7.281312 7.428739 8.691895 8.739071 9.836930 9.938360 6.236158 4.750602 3.938513 2.182886 1.099605 7.228196 7.657255 6.602719 8.844956 8.933757 9.046312 8.714614 9.856571 10.802486 10.849662 10.199911 6.548365 6.538020 4.739129 4.586021 2.580158 3.108523 1.812183 0.000000 1.4627293 0.1719910 0.1683162 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 6923 LenP2D= 22352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1039.88445845968 -1039.89761955299 -0.013161093314 -1040.12967982085 -0.232060267860 -1040.08286757412 0.046812246739 -1040.21754465736 -0.134677083248 -1040.22516260294 -0.007617945578 -1040.22548435795 -0.000321755005 -1040.22551534449 -0.000030986547 -1040.22551690540 -0.000001560912 -1040.22555736342 -0.000040458015 -1040.22555763730 -0.000000273878 -1040.22555745914 0.000000178155 -1040.22555769431 -0.000000235170 -1040.22555769931 -0.000000005000 -1040.22555769944 -0.000000000126 -1040.22555769943 0.000000000006 -1040.22555769945 -0.000000000021 -1040.22555770 17 1.036599933182e+03 -4.477285283776e+03 1.384818357944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86993340e-01 -7.04755648e-01 -7.62238922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003769749 0.001454349 0.041260908 0.003894007 -0.018206247 -0.012571622 -0.003327549 0.063897805 0.024033212 -0.003003416 0.008199137 -0.002609147 -0.002284912 -0.004973237 0.001825972 0.000378964 -0.001372799 0.004690771 0.002195070 -0.005538111 -0.005887640 0.006497462 0.005430075 0.002640111 0.006265676 -0.002631773 0.000695036 0.002360680 0.002587013 0.008706410 0.007619887 -0.004262021 -0.000124349 0.012760488 -0.049695105 -0.023626894 -0.006147691 0.003401614 -0.011186884 -0.020803118 -0.009976204 -0.025188552 0.000310750 0.001813474 -0.002093371 0.000814353 0.003081623 -0.000715102 -0.000717914 -0.001923396 -0.000347494 -0.001532216 0.000560952 0.001441211 -0.000232767 0.000355843 -0.003031025 0.000655301 -0.001129848 -0.001227970 -0.000638327 -0.000158081 0.002208696 -0.001270712 -0.001774832 0.000798878 0.001481119 0.000844172 0.000388290 0.001479078 -0.000888796 0.000303325 -0.001004699 0.001547942 -0.001468261 0.000860519 -0.001065087 -0.001555283 -0.000320963 -0.002354780 -0.000503819 0.000230583 0.003607973 -0.000696052 -0.004610320 0.005552718 0.003161501 -0.006705874 0.001694249 0.002425840 -0.002362632 -0.002924718 0.000889138 0.002333142 0.000442042 -0.001357712 0.001056281 0.004404055 -0.001278118 0.063897805 0.011089071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.24327234269 -1040.24329028052 -0.000017937830 -1040.24329029917 -0.000000018649 -1040.24329035765 -0.000000058480 -1040.24329044350 -0.000000085847 -1040.24329044747 -0.000000003974 -1040.24329044760 -0.000000000128 -1040.24329044762 -0.000000000025 -1040.24329045 8 1.035964779975e+03 -4.397194281059e+03 1.345084367302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689979 -18.808863 -18.763732 -10.031271 -9.971277 -9.967633 -9.911899 -9.896185 -9.891911 -9.886162 -9.885935 -9.885049 -9.884876 -9.884084 -9.168627 -6.994567 -6.980732 -6.980424 -1.008907 -0.934790 -0.778412 -0.753395 -0.719572 -0.691780 -0.662209 -0.658940 -0.598831 -0.565995 -0.540292 -0.521247 -0.505608 -0.488891 -0.453447 -0.445219 -0.421466 -0.412975 -0.409546 -0.402833 -0.388060 -0.384886 -0.379664 -0.374292 -0.355458 -0.344749 -0.341464 -0.324944 -0.317620 -0.308914 -0.302923 -0.297847 -0.291380 -0.281676 -0.267155 -0.265434 -0.255871 -0.252810 -0.252415 -0.248909 -0.232044 -0.047021 -0.033089 0.048920 0.084621 0.090854 0.094616 0.100460 0.105023 0.105510 0.114122 0.116190 0.133271 0.137258 0.142456 0.147709 0.154548 0.158584 0.166522 0.170658 0.179598 0.185913 0.188924 0.192436 0.200676 0.202327 0.207642 0.209928 0.215176 0.221015 0.225373 0.234126 0.249490 0.256700 0.260002 0.270396 0.273244 0.280272 0.294570 0.297761 0.299592 0.306655 0.319753 0.330828 0.343165 0.346315 0.358874 0.371722 0.374485 0.380652 0.388053 0.408336 0.416060 0.436999 0.445277 0.458278 0.470518 0.475301 0.495629 0.498835 0.502778 0.520986 0.530913 0.548612 0.585203 0.604541 0.626631 0.679658 0.693922 0.705034 0.719430 0.740881 0.751007 0.771028 0.811819 0.826896 0.836814 0.845296 0.862647 0.879197 0.902490 0.922886 0.930620 0.955136 0.966133 0.991477 1.019704 1.023735 1.033713 1.055389 1.072281 1.093461 1.106853 1.115392 1.131866 1.143908 1.154697 1.162012 1.181130 1.198275 1.210699 1.222108 1.246645 1.277437 1.363693 1.416607 1.446404 1.526802 1.618824 1.723123 5.900625 5.910893 5.922113 8.648769 22.397897 22.450561 22.485765 22.577564 22.579337 22.608862 22.634922 22.674461 22.679322 22.694539 22.700486 41.488223 41.542531 217.520925 137.017151 29.115872 29.117075 15.957266 15.958532 15.957712 15.955602 15.959048 15.957413 15.958630 15.957542 15.958759 15.958219 15.957693 21.398317 20.479523 20.497484 20.497940 2.485266 2.802116 2.287619 1.309843 1.573373 1.943286 1.443419 1.547298 1.695666 1.599345 1.364803 1.513088 1.497490 1.066707 1.322288 1.336665 0.998271 1.371157 1.660241 1.267234 1.291136 1.184743 1.080532 1.405395 1.570902 1.268662 1.664463 1.151147 1.396279 1.366073 2.051604 1.228651 1.139430 1.150339 1.140959 2.294230 2.266438 1.486261 2.336735 1.350504 2.412952 2.252004 2.422680 2.240172 1.180414 1.176132 1.291619 1.093903 0.975342 1.112996 1.079676 1.107012 1.414744 0.946183 1.363017 1.068260 1.221851 1.223947 1.493742 1.426954 1.383304 1.295781 1.309773 1.643403 1.368579 1.430400 1.564949 1.196685 1.206236 1.269434 1.402035 1.302606 1.325012 1.400037 1.361215 1.552207 1.552430 1.317327 1.885764 1.325421 1.268324 1.459848 1.679825 1.785948 1.599691 1.765781 1.593270 1.712459 1.778385 1.510595 2.219470 1.850057 1.786559 2.181518 2.296142 2.159960 2.218285 2.282242 2.259317 2.391362 2.649768 2.654697 2.364313 2.193648 1.760765 3.091532 2.261327 2.620135 2.953844 2.232009 2.047381 2.576184 2.631177 1.970604 2.786807 2.782273 2.824414 3.030241 2.836240 2.808183 2.969676 2.960067 3.011916 3.054630 3.109131 2.930311 2.926714 3.101810 2.932058 2.978998 2.719959 2.801744 2.640588 2.644451 2.688579 2.665783 2.681924 2.711247 2.661090 2.697249 2.674318 2.716382 2.785480 2.745752 2.741148 2.891466 2.869862 2.968009 4.986517 5.382829 16.520652 16.546059 16.541231 34.756304 57.408183 57.407466 57.417877 57.379953 57.414874 57.412495 57.403850 57.365393 57.389928 57.381840 57.382605 105.851576 105.840982 561.698977 1.035964779975D+03 PT2626.800S 2017-11-30T20:11:02.000+01:00 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 31 32 33 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.002055 -0.257027 -0.189379 0.063944 -0.452949 -0.464977 -0.411356 -0.410206 -0.388833 -0.464737 -0.525217 0.244723 -0.296239 -0.571553 0.186319 0.195473 0.204106 0.203093 0.197553 0.198179 0.194847 0.196067 0.198361 0.199920 0.191972 0.210138 0.231888 0.241416 0.252887 0.232603 0.255735 0.260755 0.270440 0.00000 -9.96763 -9.91190 -9.89618 -9.89191 -9.88616 -9.88593 -9.88505 -9.88488 -9.88408 -9.16863 -6.99457 -6.98073 -6.98042 -1.00891 -0.93479 -0.77841 -0.75339 -0.71957 -0.69178 -0.66221 -0.65894 -0.59883 -0.56599 -0.54029 -0.52125 -0.50561 -0.48889 -0.45345 -0.44522 -0.42147 -0.41298 -0.40955 -0.40283 -0.38806 -0.38489 -0.37966 -0.37429 -0.35546 -0.34475 -0.34146 -0.32494 -0.31762 -0.30891 -0.30292 -0.29785 -0.29138 -0.28168 -0.26715 -0.26543 -0.25587 -0.25281 -0.25241 -0.24891 -0.23204 -0.04702 -0.03309 0.04892 0.08462 0.09085 0.09462 0.10046 0.10502 0.10551 0.11412 0.11619 0.13327 0.13726 0.14246 0.14771 0.15455 0.15858 0.16652 0.17066 0.17960 0.18591 0.18892 0.19244 0.20068 0.20233 0.20764 0.20993 0.21518 0.22101 0.22537 0.23413 0.24949 0.25670 0.26000 0.27040 0.27324 0.28027 0.29457 0.29776 0.29959 0.30665 0.31975 0.33083 0.34317 0.34632 0.35887 0.37172 0.37449 0.38065 0.38805 0.40834 0.41606 0.43700 0.44528 0.45828 0.47052 0.47530 0.49563 0.49883 0.50278 0.52099 0.53091 0.54861 0.58520 0.60454 0.62663 0.67966 0.69392 0.70503 0.71943 0.74088 0.75101 0.77103 0.81182 0.82690 0.83681 0.84530 0.86265 0.87920 0.90249 0.92289 0.93062 0.95514 0.96613 0.99148 1.01970 1.02374 1.03371 1.05539 1.07228 1.09346 1.10685 1.11539 1.13187 1.14391 1.15470 1.16201 1.18113 1.19827 1.21070 1.22211 1.24664 1.27744 1.36369 1.41661 1.44640 1.52680 1.61882 1.72312 5.90062 5.91089 5.92211 8.64877 22.39790 22.45056 22.48576 22.57756 22.57934 22.60886 22.63492 22.67446 22.67932 22.69454 22.70049 41.48822 41.54253 217.52092 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 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0.03917 0.29295 0.12197 -0.03092 0.38310 -0.38651 -0.32015 -0.06751 -0.16690 -0.02076 0.13073 0.00057 -0.04564 0.19294 -0.10615 0.07075 -0.11064 0.22376 -0.02099 -0.41296 -0.00411 -0.24689 0.41257 0.21195 0.17079 -0.66086 -0.11543 -0.53415 -0.04835 -0.44612 -0.18056 -1.29769 0.60695 -0.27614 0.22653 0.18384 0.48489 -0.41034 -0.55788 0.58757 0.19300 2.00327 -1.14531 -0.37030 0.14270 0.15114 -0.03307 -0.27869 -0.08908 -0.03968 0.08575 0.17512 0.20109 0.12759 0.00773 -0.09838 -0.06421 -0.01154 -0.01700 0.14575 0.19129 -0.17860 0.04739 0.05562 0.01735 -0.00884 -0.14129 0.00755 -0.10954 -0.00059 0.00033 0.00113 -0.00129 0.00012 -0.00061 -0.00012 0.00879 -0.00475 0.00502 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22404 0.97393 1.01246 1.08277 0.92648 1.80259 1.80260 1.78217 0.22778 0.22782 0.22930 0.91631 0.91601 0.65768 0.97791 0.98199 0.56947 1.13242 0.85927 0.95212 0.89754 0.97892 1.19812 1.23477 0.16679 0.40675 0.44075 1.13254 0.85916 0.97753 0.85290 1.28658 1.04993 1.04058 0.43954 0.23138 0.36669 1.17434 0.81413 0.72256 0.55539 0.85944 0.86558 0.88296 -0.00300 0.00258 0.08670 1.17430 0.81422 0.72202 0.63656 0.88216 0.89046 0.88223 0.12030 0.15963 0.16724 1.17431 0.81420 0.72200 0.63683 0.86140 0.87966 0.91216 0.07293 0.15455 0.22007 1.17430 0.81424 0.72230 0.63057 0.85616 0.88320 0.91267 0.06338 0.15110 0.19600 1.17430 0.81425 0.72251 0.62766 0.87916 0.88731 0.88553 0.12254 0.13030 0.15848 1.17431 0.81428 0.72377 0.62060 0.88749 0.87479 0.88862 0.14200 0.10442 0.15251 1.17429 0.81419 0.72130 0.65654 0.85028 0.88370 0.92656 0.06465 0.12456 0.22608 1.17423 0.81415 0.72504 0.65521 0.85011 0.90163 0.93870 0.07115 0.15792 0.23695 1.17471 0.81387 0.80904 0.26215 0.86457 0.83303 0.71501 0.05249 0.07566 0.14830 1.17439 0.81421 0.74705 0.59562 0.70038 0.92443 0.96955 0.01909 0.09739 0.19218 1.17444 0.81414 0.73550 0.76285 0.94444 0.94721 0.70346 0.18817 0.19578 0.08724 0.51513 0.29825 0.51255 0.29925 0.51772 0.27314 0.51499 0.28428 0.51276 0.29651 0.51507 0.28805 0.51333 0.29623 0.51347 0.29426 0.51506 0.28776 0.51534 0.28563 0.51333 0.29890 0.51268 0.28054 0.51089 0.25621 0.50463 0.24949 0.50967 0.23410 0.51071 0.26342 0.50282 0.22915 0.50807 0.23393 0.50765 0.21534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055161 -0.267453 -0.236827 0.039323 -0.449124 -0.448113 -0.403929 -0.402036 -0.382789 -0.442150 -0.525090 0.251170 -0.234290 -0.553229 0.186618 0.188199 0.209140 0.200727 0.190731 0.196880 0.190448 0.192273 0.197190 0.199027 0.187772 0.206774 0.232895 0.245875 0.256232 0.225872 0.268032 0.258002 0.277010 0.00000 -3.51373889e-02 -4.55182076e-01 -9.76537879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0893 -1.1570 -2.4821 2.7400 -81.3331 -98.7041 -93.7751 0.4879 12.7057 -0.6006 9.9377 -7.4334 -2.5044 0.4879 12.7057 -0.6006 -15.1704 5.3351 -41.6547 34.6768 15.7857 -78.2727 32.7215 8.4063 -17.8909 -4.9014 -6846.9423 -670.3397 -479.6233 -85.2447 519.8703 -0.7460 3.7577 196.2733 -3.8440 -1354.2814 -1354.3142 -186.2746 29.3140 80.2751 -20.8303 0 -1040.2432904 6.675E-9 1.09E-5 7.3884514,-5.5265248,-1.8619266,0.3627182,9.4463608,-0.4465624 C01 [X(C11H19Cl1O2)] -0.0351374 -0.4551821 -0.9765379 @ -0.000000873 0.000026978 0.000001315 0.000014114 -0.000000660 0.000006473 0.000000156 0.000015585 -0.000015968 0.000001248 0.000012973 0.000003483 0.000000704 -0.000016290 0.000005307 -0.000004811 0.000001357 -0.000015486 -0.000003815 -0.000008291 0.000018871 0.000003563 0.000004968 -0.000007728 -0.000000478 -0.000005165 0.000004524 -0.000001507 -0.000001852 -0.000010485 0.000008338 0.000002135 0.000000919 -0.000004717 -0.000009406 -0.000020559 -0.000011939 -0.000003577 0.000001725 0.000009302 0.000004245 0.000020038 0.000000508 0.000013828 0.000005151 -0.000001197 -0.000019091 0.000004165 -0.000000879 -0.000008889 0.000019410 0.000003732 0.000014565 -0.000022675 0.000001964 -0.000006559 -0.000021105 -0.000002102 -0.000015378 0.000026752 -0.000001256 0.000003985 0.000025462 -0.000001289 0.000018675 -0.000000104 0.000000503 0.000006904 -0.000016619 -0.000001239 -0.000003577 0.000011834 -0.000000133 -0.000017810 -0.000001377 0.000001861 -0.000011473 -0.000018208 -0.000000146 0.000009841 -0.000021033 0.000000003 0.000010144 0.000009505 -0.000003466 -0.000010016 0.000009022 0.000000413 -0.000015775 -0.000009388 0.000001090 0.000002107 -0.000016630 -0.000002686 0.000005900 0.000002654 -0.000004969 -0.000000382 0.000020755 199.56949999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000222380 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30132.inp" -scrdir="/scratch/" chk=000222380-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 000222380 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000042 0.126945 0.028669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896949e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.9018274958 186 424 186 59 59 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257896 0.000000 4.232595 2.338357 0.000000 7.152642 4.979769 4.424846 0.000000 7.730271 5.323668 5.360063 1.552659 0.000000 8.438703 6.272442 5.281704 1.551712 2.542576 0.000000 8.957969 6.778695 6.804682 2.571825 1.547750 2.975741 0.000000 9.575906 7.548114 6.742725 2.573536 2.982181 1.546793 2.548666 0.000000 10.007202 7.771935 7.383094 3.013103 2.558131 2.553454 1.546601 1.547459 0.000000 6.139208 3.744727 2.941127 1.548057 2.583346 2.546065 3.958153 3.934999 4.444425 0.000000 4.813426 2.399170 2.479931 2.588506 3.135875 3.943284 4.569474 5.158649 5.450539 1.543771 0.000000 3.922252 1.410729 1.249277 3.929032 4.594199 5.078320 6.063376 6.438643 6.858405 2.550684 1.517671 0.000000 2.815683 1.481508 2.784531 6.339323 6.778004 7.539075 8.246414 8.883429 9.192660 4.997866 3.782614 2.470215 0.000000 1.885262 2.439441 4.024751 7.247074 7.608853 8.562382 8.979605 9.801551 10.063205 6.063936 4.677121 3.589198 1.519199 0.000000 6.833406 5.135677 4.649936 1.114074 2.168856 2.166734 2.810201 2.809405 3.377949 2.169704 2.793470 4.132076 6.476810 7.200304 0.000000 8.186618 5.454561 5.467826 2.178245 1.111517 2.817676 2.183166 3.392727 2.837440 2.795925 3.463992 4.757095 6.858644 7.828912 3.083919 0.000000 7.059422 4.737503 5.226419 2.200920 1.107718 3.511563 2.182853 3.988584 3.512330 2.839563 2.798285 4.262262 6.217854 6.899105 2.509148 1.781395 0.000000 8.318619 6.410011 5.066891 2.188904 3.505251 1.108256 3.984023 2.191046 3.515130 2.762444 4.182585 5.099368 7.554436 8.587355 2.497360 3.825828 4.358334 0.000000 8.885743 6.419345 5.391811 2.179306 2.818843 1.110972 3.385286 2.181051 2.830726 2.763603 4.237249 5.246328 7.641841 8.794606 3.083443 2.638163 3.834159 1.780095 0.000000 9.509095 7.236256 7.528920 3.528190 2.189491 3.981129 1.107607 3.511972 2.192070 4.765683 5.208007 6.687065 8.712598 9.399334 3.819047 2.505159 2.513661 5.032072 4.211321 0.000000 8.738361 6.923417 6.999888 2.851175 2.180546 3.389189 1.110027 2.827372 2.178491 4.286239 4.725193 6.236006 8.384211 8.969379 2.635067 3.095637 2.495767 4.220096 4.069167 1.779546 0.000000 9.394513 7.706528 6.935819 2.851753 3.393538 2.180634 2.827641 1.110101 2.179852 4.262793 5.318044 6.614743 9.035017 9.823207 2.633020 4.074439 4.222029 2.505490 3.094547 3.838320 2.653369 0.000000 10.487654 8.438007 7.432030 3.529731 3.987873 2.189824 3.512241 1.107500 2.193626 4.731969 6.075808 7.261342 9.723792 10.711107 3.817558 4.219725 5.037061 2.526735 2.503797 4.358442 3.838170 1.779987 0.000000 10.882754 8.771366 8.428914 4.018569 3.518940 3.516037 2.192265 2.194081 1.107451 5.499979 6.449427 7.886802 10.207243 11.014311 4.201862 3.847407 4.352034 4.359595 3.841906 2.535549 2.500584 2.503483 2.539174 0.000000 10.445407 7.947690 7.535847 3.420894 2.837224 2.831643 2.179650 2.180125 1.110015 4.632816 5.719759 7.047384 9.340016 10.319310 4.062619 2.664705 3.838794 3.839300 2.656174 2.503224 3.091550 3.092478 2.504322 1.781075 0.000000 6.736384 3.973706 3.162912 2.182624 2.829575 2.805666 4.251919 4.237872 4.602481 1.109087 2.179416 2.876056 5.146728 6.376673 3.089575 2.585752 3.192235 3.138441 2.562473 4.927604 4.820940 4.807007 4.906033 5.705493 4.520696 0.000000 6.075853 4.055100 2.612898 2.182336 3.530608 2.723565 4.748847 4.182966 5.018169 1.106856 2.165483 2.681709 5.102470 6.190427 2.525562 3.787900 3.859423 2.474479 3.022056 5.660229 4.970724 4.408455 4.835932 6.034988 5.256115 1.772820 0.000000 4.450259 2.804549 3.018356 2.761398 3.370675 4.185929 4.582982 5.212944 5.557741 2.185300 1.110267 2.123182 4.124548 4.708925 2.506341 3.995997 2.916382 4.352107 4.731014 5.271316 4.471779 5.138936 6.191220 6.455523 6.026373 3.095529 2.587289 0.000000 5.158973 2.454292 3.276913 2.949056 2.916578 4.380157 4.367318 5.457500 5.436872 2.214862 1.103496 2.140767 3.925677 4.743310 3.278156 3.108937 2.309989 4.849434 4.557302 4.788325 4.618522 5.698219 6.421499 6.414691 5.621414 2.515104 3.100247 1.768990 0.000000 3.795580 2.093185 3.392499 6.851359 7.149690 8.008713 8.653947 9.377529 9.588052 5.477732 4.354914 3.104592 1.107401 2.155134 7.134810 7.068371 6.599115 8.098434 7.970353 9.031528 8.907844 9.638913 10.191262 10.626320 9.617708 5.413126 5.676163 4.882797 4.309994 0.000000 2.958168 2.124229 2.304233 6.419735 7.087053 7.471915 8.561002 8.882288 9.366756 4.993296 3.998093 2.513496 1.103866 2.195169 6.543462 7.179654 6.665685 7.331641 7.577242 9.137960 8.693044 9.021016 9.647161 10.398162 9.521336 5.157826 4.860282 4.337831 4.403373 1.803985 0.000000 2.430239 3.404331 4.751248 8.277286 8.664603 9.548686 10.056778 10.828494 11.117704 7.032951 5.702552 4.505207 2.172300 1.101152 8.252710 8.837265 7.970939 9.529411 9.739938 10.470617 10.064714 10.865046 11.712183 12.083338 11.343182 7.282045 7.094583 5.775749 5.780452 2.471277 2.596547 0.000000 2.426072 2.616341 4.643214 7.281312 7.428740 8.691896 8.739072 9.836931 9.938360 6.236158 4.750602 3.938514 2.182887 1.099606 7.228197 7.657255 6.602719 8.844956 8.933758 9.046312 8.714614 9.856572 10.802487 10.849663 10.199911 6.548365 6.538020 4.739130 4.586021 2.580158 3.108523 1.812183 0.000000 C11H19ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,14,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:11.3,13.1/rA:33ClOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s2s3s11;s2;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4627293 0.1719910 0.1683162 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= 8001 NPrTT= 39131 LenC2= 6923 LenP2D= 22352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1039.91010036432 -1039.88282066641 0.027279697902 -1040.10886578981 -0.226045123391 -1040.02365891852 0.085206871283 -1040.22161311978 -0.197954201258 -1040.24253723675 -0.020924116971 -1040.24310599359 -0.000568756838 -1040.24315992390 -0.000053930306 -1040.24316756240 -0.000007638507 -1040.24323461161 -0.000067049208 -1040.24323533910 -0.000000727492 -1040.24323524080 0.000000098303 -1040.24323539704 -0.000000156239 -1040.24323541674 -0.000000019707 -1040.24323541867 -0.000000001923 -1040.24323541873 -0.000000000066 -1040.24323541874 -0.000000000004 -1040.24323542 17 1.035964970559e+03 -4.397194541140e+03 1.345084507666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511341. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.22D+02 3.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 7.49D+01 2.45D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.64D-01 5.37D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 8.68D-05 8.53D-04. 45 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 5.60D-09 6.00D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 3.98D-13 7.06D-08. 2 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.80D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.063 0.071 115.613 7.389 2.079 116.564 198.250 2.662 205.028 9.802 6.430 210.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.500S 2017-11-30T20:21:20.000+01:00 -100.68997 -18.80886 -18.76374 -10.03127 -9.97128 -9.96763 -9.91190 -9.89618 -9.89191 -9.88616 -9.88593 -9.88505 -9.88488 -9.88408 -9.16862 -6.99456 -6.98072 -6.98041 -1.00891 -0.93479 -0.77841 -0.75339 -0.71957 -0.69178 -0.66221 -0.65894 -0.59883 -0.56599 -0.54029 -0.52125 -0.50561 -0.48889 -0.45345 -0.44522 -0.42146 -0.41297 -0.40955 -0.40283 -0.38806 -0.38489 -0.37966 -0.37429 -0.35546 -0.34475 -0.34146 -0.32495 -0.31762 -0.30891 -0.30292 -0.29785 -0.29138 -0.28167 -0.26715 -0.26543 -0.25586 -0.25281 -0.25241 -0.24891 -0.23205 -0.04702 -0.03309 0.04892 0.08462 0.09086 0.09462 0.10046 0.10502 0.10551 0.11412 0.11619 0.13326 0.13725 0.14245 0.14772 0.15455 0.15858 0.16652 0.17066 0.17960 0.18592 0.18892 0.19244 0.20068 0.20232 0.20763 0.20992 0.21517 0.22101 0.22538 0.23413 0.24949 0.25670 0.26003 0.27040 0.27324 0.28027 0.29457 0.29777 0.29960 0.30665 0.31975 0.33083 0.34317 0.34634 0.35887 0.37172 0.37449 0.38065 0.38805 0.40833 0.41606 0.43700 0.44527 0.45828 0.47051 0.47529 0.49563 0.49882 0.50278 0.52099 0.53091 0.54860 0.58521 0.60454 0.62663 0.67966 0.69392 0.70503 0.71943 0.74088 0.75102 0.77103 0.81183 0.82688 0.83681 0.84529 0.86264 0.87920 0.90249 0.92288 0.93062 0.95515 0.96613 0.99148 1.01971 1.02371 1.03372 1.05540 1.07229 1.09345 1.10686 1.11539 1.13187 1.14391 1.15470 1.16201 1.18113 1.19829 1.21070 1.22210 1.24663 1.27744 1.36369 1.41661 1.44639 1.52680 1.61882 1.72313 5.90063 5.91091 5.92213 8.64878 22.39790 22.45056 22.48577 22.57757 22.57934 22.60886 22.63493 22.67446 22.67932 22.69454 22.70049 41.48822 41.54253 217.52094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055192 -0.267483 -0.236813 0.039171 -0.449073 -0.448098 -0.403797 -0.401918 -0.383027 -0.442099 -0.525103 0.251155 -0.234234 -0.553224 0.186673 0.188195 0.209150 0.200727 0.190728 0.196873 0.190430 0.192256 0.197192 0.199035 0.187819 0.206767 0.232877 0.245887 0.256238 0.225874 0.268009 0.257997 0.277008 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 Cl O O C C C C C C C C C C C -0.055192 -0.267483 -0.236813 0.225844 -0.051727 -0.056643 -0.016494 -0.012471 0.003828 -0.002455 -0.022978 0.251155 0.259648 -0.018219 0.00000 1.36066840e-02 -4.38438668e-01 -9.84619226e-01 1.59063469e+02 7.14465531e-02 1.15612817e+02 7.38917608e+00 2.07850544e+00 1.16564430e+02 -20.0512 -2.0069 -0.0028 -0.0019 -0.0018 7.8991 19.1710 23.7714 26.2943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9582 23.5400 26.1069 54.8177 75.2105 87.5765 135.6131 175.0312 195.7328 206.6735 226.1581 275.0445 310.4717 322.1915 399.6690 426.4757 431.0930 441.5389 474.5900 540.0623 557.7853 609.4361 675.9006 759.0827 779.1152 784.7854 800.8838 842.6234 864.3583 883.3357 894.7103 911.8635 947.0340 961.8233 978.6918 991.5768 1045.2300 1053.9037 1057.1224 1076.0705 1082.3731 1100.4662 1104.7967 1115.5237 1133.8763 1175.0620 1183.3031 1187.6870 1221.8061 1244.2865 1253.2169 1257.3818 1270.2412 1282.9933 1298.8047 1308.8024 1319.1384 1334.2568 1336.5760 1338.4965 1342.9454 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