Gaussian 09 GINC-KIMIK2035 CBGUSER 000135937 EM64L-G09RevD.01 11-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 225.5868999999999 0 1 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31267.inp" -scrdir="/scratch/" chk=000135937.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 000135937 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 14 13 15 15 5 11 12 6 7 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 13 28 29 14 30 31 32 33 34 35 16 36 37 38 1.7799 1.4215 1.3677 1.2234 1.4616 1.4627 1.4627 1.5326 1.5326 1.0973 1.5278 1.094 1.0979 1.5277 1.0979 1.0942 1.526 1.096 1.0972 1.5261 1.0972 1.0959 1.097 1.0958 1.5204 1.0963 1.0951 1.5209 1.0943 1.0954 1.0968 1.0927 1.0907 1.0912 1.4987 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 5 5 11 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 4 4 4 13 13 28 4 4 4 14 14 30 2 2 2 11 11 32 1 1 1 12 12 34 2 2 3 15 15 15 36 36 37 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 11 12 12 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 3 16 16 36 37 38 37 38 38 115.8026 110.4885 110.4842 110.4298 109.8717 109.8732 111.8599 111.1394 108.738 105.2881 111.357 112.907 110.4928 105.1557 109.135 107.5632 111.3708 110.4827 112.4664 109.2429 105.5878 107.4854 111.6338 109.6956 109.4864 109.5656 109.4157 106.9275 111.6447 109.5196 109.679 109.4004 109.5712 106.9085 111.6596 109.3864 109.6734 109.3828 109.6704 106.9515 110.6746 114.6221 110.9712 111.2409 103.7805 104.8629 110.001 112.0979 111.6065 110.9477 111.1702 100.7505 108.7417 109.5349 105.8497 110.6691 112.4122 109.4925 110.2825 104.1694 104.9068 114.1564 113.5955 108.9201 126.0583 109.8872 124.0546 109.8115 109.8111 109.3687 110.6506 108.5728 108.5933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 15 15 15 13 13 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 3 3 3 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 11 32 33 3 16 6 7 17 6 7 17 13 28 29 13 28 29 14 30 31 14 30 31 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 2 32 33 2 32 33 2 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 179.998 -58.9455 59.0102 -0.0033 179.9714 -177.4288 59.9963 -56.5619 -54.9241 -177.4989 65.9429 -178.2228 54.9858 -63.5586 59.2407 -67.5507 173.9048 -58.9213 177.1326 64.9635 63.6178 -60.3283 -172.4974 -176.9068 65.0598 -55.4479 -55.0839 -173.1174 66.375 60.3635 -57.67 -178.1777 176.8834 55.285 -64.8177 55.0615 -66.5369 173.3603 -62.503 175.8986 55.7959 54.8051 176.4479 -66.5057 177.4147 -60.9425 56.1039 -67.4413 54.2016 171.2479 -54.7563 66.565 -176.402 67.5601 -171.1186 -54.0856 -177.1132 -55.7918 61.2411 -54.3856 66.8327 -176.163 -176.1036 -54.8853 62.119 66.9661 -171.8155 -54.8112 54.3615 -66.859 176.1406 -67.0289 171.7506 54.7501 176.0695 54.8491 -62.1514 179.2664 58.9089 -63.8678 -52.0921 -172.4496 64.7738 60.1606 -60.1969 177.0264 -179.3301 63.8128 -61.8979 -54.7185 -171.5757 62.7136 56.5319 -60.3252 173.964 60.8803 -61.0045 179.9255 -119.1444 118.9708 -0.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 10440 NPrTT= 51122 LenC2= 9258 LenP2D= 29604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.13D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00147 0.00278 0.00488 0.00540 0.00551 0.00606 0.00675 0.00730 0.00835 0.01464 0.01906 0.02024 0.02135 0.03717 0.03952 0.03990 0.04215 0.04456 0.04627 0.04792 0.04827 0.04895 0.04989 0.05111 0.05417 0.05485 0.05551 0.05557 0.05656 0.05686 0.05761 0.05842 0.06171 0.06804 0.07327 0.07384 0.07985 0.08125 0.08170 0.08224 0.08355 0.08639 0.08774 0.09048 0.09557 0.11145 0.11682 0.12061 0.12675 0.13046 0.13671 0.14126 0.15768 0.15966 0.16017 0.16098 0.16414 0.16492 0.18230 0.18900 0.21245 0.21495 0.21867 0.23735 0.24237 0.24574 0.25094 0.25413 0.26279 0.27046 0.28098 0.28948 0.29062 0.29612 0.29860 0.30438 0.30652 0.32379 0.32607 0.33815 0.33886 0.33939 0.33988 0.34010 0.34021 0.34085 0.34123 0.34142 0.34159 0.34266 0.34356 0.34438 0.34459 0.34506 0.34527 0.34613 0.34695 0.34794 0.35048 0.35081 0.35852 0.38183 0.38929 0.40730 0.43843 0.50845 0.90712 RFO step: Lambda=-1.71409786D-07. 1 2 3 0.00243289 0.00000333 0.00000000 0.00000170 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D101 3.59083 2.82372 2.64674 2.36445 2.82572 2.80022 2.78858 2.92916 2.93561 2.12089 2.92654 2.09101 2.09580 2.92289 2.09551 2.09095 2.91993 2.09177 2.09750 2.91979 2.09749 2.09173 2.09641 2.09189 2.90377 2.09379 2.09262 2.91914 2.08920 2.08337 2.08484 2.08763 2.07954 2.08059 2.86100 2.08521 2.08639 2.07740 2.02702 2.02736 2.08410 1.99791 1.95861 1.92549 1.93002 1.90118 1.87663 1.86902 1.94616 1.93880 1.89378 1.89780 1.91523 1.87054 1.95390 1.88317 1.92827 1.91907 1.90645 1.87109 1.95268 1.90824 1.90627 1.92721 1.90519 1.86194 1.94128 1.91047 1.91267 1.90740 1.92815 1.86211 1.92951 1.90767 1.92414 1.90697 1.92759 1.86676 1.93201 1.93775 1.94166 1.88696 1.91053 1.85249 1.97464 1.89535 1.92793 1.89817 1.90786 1.85583 1.85453 1.90684 1.90565 1.95865 1.94879 1.88854 1.91951 1.83528 1.83659 1.96856 1.96725 1.92729 2.14430 1.92808 2.21080 1.92482 1.92081 1.91370 1.87243 1.91849 1.91323 3.13619 -1.03034 1.03194 -0.00412 3.13392 -3.13409 1.02561 -1.03875 -0.62479 -2.74828 1.47055 -1.90475 2.28255 0.22360 1.83806 -0.25782 -2.31678 -1.19199 2.98204 0.95319 1.32741 -0.78175 -2.81059 -3.12157 1.04169 -1.01023 -0.98424 -3.10417 1.12710 1.03550 -1.08442 -3.13634 -3.13186 1.03740 -1.00291 0.99416 -1.11977 3.12311 -1.03048 3.13878 1.09848 0.98660 3.12709 -1.12470 3.13017 -1.01253 1.01887 -1.11218 1.02831 3.05971 -0.99386 1.11567 -3.13098 1.09918 -3.07447 -1.03794 -3.13526 -1.02573 1.01080 -0.95423 1.14547 -3.09056 -3.08388 -0.98418 1.06298 1.15769 -3.02579 -0.97863 0.95300 -1.14713 3.08730 -1.15834 3.02472 0.97596 3.08115 0.98103 -1.06773 -3.10595 1.09413 -1.02981 -0.97995 -3.06306 1.09619 1.03073 -1.05238 3.10687 -3.09885 1.14178 -1.05546 -0.99129 -3.03386 1.05210 1.02807 -1.01449 3.07146 0.97801 -1.08444 3.09292 -2.16730 2.05344 -0.05239 0.00006 0.00006 0.00002 -0.00007 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00001 0.00003 0.00004 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00003 0.00000 -0.00001 -0.00006 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00134 0.00136 0.00110 0.00085 0.00086 0.00139 0.00113 0.00115 -0.00007 0.00003 -0.00016 -0.00035 -0.00025 -0.00044 -0.00025 -0.00015 -0.00034 -0.00141 -0.00138 -0.00130 -0.00194 -0.00190 -0.00183 0.00038 0.00020 0.00004 -0.00008 -0.00022 -0.00029 -0.00008 -0.00014 0.00008 -0.00003 0.00012 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00002 0.00000 0.00015 -0.00001 0.00004 -0.00013 0.00007 0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00009 -0.00005 0.00002 0.00002 0.00016 0.00056 0.00051 0.00027 0.00024 -0.00004 -0.00025 0.00040 -0.00022 -0.00014 -0.00012 -0.00011 0.00040 0.00009 -0.00024 -0.00002 0.00019 0.00010 -0.00029 -0.00007 0.00015 -0.00010 -0.00011 0.00011 0.00003 0.00000 -0.00008 0.00005 -0.00010 0.00013 0.00002 -0.00003 -0.00003 0.00002 -0.00004 -0.00008 0.00005 0.00003 0.00005 0.00000 -0.00024 0.00006 -0.00005 0.00002 0.00017 0.00007 -0.00005 -0.00003 0.00002 0.00002 0.00004 0.00002 0.00024 -0.00009 -0.00003 0.00006 -0.00047 0.00029 -0.00010 -0.00008 -0.00013 0.00006 0.00013 0.00008 0.00012 -0.00008 -0.00004 0.00010 -0.00010 -0.00001 0.00012 0.00008 -0.00020 0.00204 0.00220 0.00248 -0.00007 -0.00063 0.00069 0.00004 0.00039 0.00295 0.00230 0.00265 -0.00031 -0.00022 -0.00030 -0.00254 -0.00245 -0.00254 -0.00176 -0.00172 -0.00173 0.00057 0.00060 0.00059 0.00009 0.00014 -0.00001 0.00048 0.00053 0.00038 0.00041 0.00045 0.00030 -0.00015 -0.00025 -0.00003 -0.00069 -0.00079 -0.00057 -0.00056 -0.00066 -0.00044 0.00016 0.00016 0.00030 0.00000 0.00000 0.00015 -0.00011 -0.00011 0.00004 0.00049 0.00047 0.00058 0.00070 0.00068 0.00079 0.00062 0.00060 0.00071 -0.00070 -0.00074 -0.00076 -0.00076 -0.00080 -0.00082 -0.00078 -0.00081 -0.00084 0.00031 0.00042 0.00038 0.00024 0.00034 0.00030 0.00025 0.00035 0.00031 0.00310 0.00303 0.00295 0.00303 0.00296 0.00289 0.00321 0.00314 0.00307 -0.00016 -0.00004 -0.00030 -0.00023 -0.00010 -0.00037 -0.00018 -0.00005 -0.00032 -0.00271 -0.00286 -0.00255 -0.00329 -0.00344 -0.00313 3.59121 2.82392 2.64678 2.36437 2.82551 2.79993 2.78850 2.92902 2.93569 2.12087 2.92666 2.09101 2.09579 2.92287 2.09549 2.09098 2.91995 2.09175 2.09750 2.91984 2.09751 2.09173 2.09643 2.09188 2.90393 2.09377 2.09267 2.91901 2.08928 2.08340 2.08478 2.08764 2.07954 2.08057 2.86109 2.08516 2.08641 2.07742 2.02717 2.02792 2.08462 1.99818 1.95885 1.92545 1.92977 1.90157 1.87640 1.86888 1.94603 1.93869 1.89418 1.89789 1.91499 1.87052 1.95410 1.88327 1.92798 1.91900 1.90659 1.87099 1.95257 1.90834 1.90630 1.92720 1.90511 1.86199 1.94118 1.91060 1.91270 1.90737 1.92812 1.86213 1.92947 1.90759 1.92419 1.90700 1.92764 1.86675 1.93176 1.93781 1.94161 1.88699 1.91070 1.85256 1.97459 1.89532 1.92795 1.89819 1.90790 1.85585 1.85477 1.90675 1.90562 1.95871 1.94832 1.88883 1.91941 1.83520 1.83646 1.96861 1.96738 1.92737 2.14442 1.92799 2.21077 1.92492 1.92071 1.91369 1.87255 1.91857 1.91303 3.13823 -1.02814 1.03442 -0.00419 3.13330 -3.13340 1.02565 -1.03836 -0.62184 -2.74597 1.47320 -1.90506 2.28233 0.22330 1.83551 -0.26027 -2.31931 -1.19375 2.98032 0.95146 1.32797 -0.78114 -2.81000 -3.12148 1.04183 -1.01024 -0.98376 -3.10364 1.12748 1.03591 -1.08397 -3.13604 -3.13201 1.03715 -1.00293 0.99347 -1.12056 3.12254 -1.03103 3.13812 1.09804 0.98676 3.12724 -1.12440 3.13017 -1.01253 1.01901 -1.11228 1.02820 3.05975 -0.99337 1.11614 -3.13040 1.09988 -3.07379 -1.03715 -3.13464 -1.02513 1.01152 -0.95493 1.14473 -3.09132 -3.08464 -0.98498 1.06216 1.15692 -3.02660 -0.97947 0.95331 -1.14671 3.08767 -1.15810 3.02506 0.97626 3.08140 0.98138 -1.06742 -3.10285 1.09716 -1.02685 -0.97692 -3.06010 1.09908 1.03394 -1.04924 3.10994 -3.09901 1.14174 -1.05576 -0.99152 -3.03396 1.05173 1.02789 -1.01455 3.07114 0.97530 -1.08730 3.09037 -2.17059 2.04999 -0.05552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.009155 0.002433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.457504e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 14 13 15 15 5 11 12 6 7 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 13 28 29 14 30 31 32 33 34 35 16 36 37 38 1.9002 1.4942 1.4006 1.2512 1.4953 1.4818 1.4757 1.55 1.5535 1.1223 1.5487 1.1065 1.1091 1.5467 1.1089 1.1065 1.5452 1.1069 1.1099 1.5451 1.1099 1.1069 1.1094 1.107 1.5366 1.108 1.1074 1.5447 1.1056 1.1025 1.1033 1.1047 1.1004 1.101 1.514 1.1034 1.1041 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 5 5 11 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 4 4 4 13 13 28 4 4 4 14 14 30 2 2 2 11 11 32 1 1 1 12 12 34 2 2 3 15 15 15 36 36 37 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 11 12 12 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 3 16 16 36 37 38 37 38 38 116.1394 116.159 119.4103 114.4721 112.2203 110.3226 110.5822 108.9294 107.5228 107.0868 111.5065 111.085 108.5055 108.7358 109.7344 107.1742 111.9504 107.8977 110.4815 109.9548 109.2313 107.2056 111.8801 109.3338 109.2211 110.4207 109.1593 106.6813 111.2274 109.4618 109.5882 109.2861 110.4751 106.6913 110.5528 109.3014 110.245 109.2612 110.4428 106.9574 110.6959 111.0248 111.2491 108.1151 109.4652 106.14 113.1386 108.5956 110.4621 108.7572 109.3125 106.3311 106.257 109.2541 109.1854 112.2227 111.6577 108.2055 109.9798 105.1538 105.2289 112.7899 112.7152 110.4257 122.8592 110.4707 126.6698 110.2841 110.0543 109.6468 107.2823 109.9213 109.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 13 13 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 3 3 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 11 32 33 3 16 6 7 17 6 7 17 13 28 29 13 28 29 14 30 31 14 30 31 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 2 32 33 2 32 33 2 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 179.6903 -59.034 59.1261 -0.236 179.5604 -179.5701 58.763 -59.516 -35.7976 -157.4646 84.2565 -109.1341 130.7807 12.8114 105.313 -14.7723 -132.7416 -68.2962 170.8581 54.614 76.0547 -44.7909 -161.035 -178.8529 59.6843 -57.8818 -56.3928 -177.8556 64.5783 59.3299 -62.1329 -179.699 -179.4424 59.4385 -57.4623 56.961 -64.1581 178.9412 -59.0419 179.839 62.9383 56.528 179.1688 -64.4406 179.3453 -58.014 58.3767 -63.723 58.9177 175.3084 -56.944 63.9235 -179.392 62.9786 -176.154 -59.4694 -179.6373 -58.7699 57.9147 -54.6736 65.6306 -177.0759 -176.6935 -56.3893 60.9042 66.3308 -173.365 -56.0715 54.6027 -65.7256 176.8891 -66.3679 173.3038 55.9185 176.537 56.2087 -61.1766 -177.9577 62.6892 -59.0036 -56.1472 -175.5003 62.807 59.0564 -60.2967 178.0105 -177.5508 65.4189 -60.4732 -56.7968 -173.8271 60.2808 58.9041 -58.1262 175.9817 56.0359 -62.1336 177.2112 -124.1772 117.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697797 0.000000 6.409120 2.310188 0.000000 4.028097 3.685983 5.091862 0.000000 4.497135 4.794050 6.460675 1.461631 0.000000 4.629178 6.106710 7.501895 2.451157 1.532615 0.000000 5.983163 5.036663 6.876887 2.451168 1.532600 2.528233 0.000000 5.688801 7.320917 8.899816 3.808755 2.527539 1.527778 2.952660 0.000000 6.835057 6.456619 8.380412 3.808814 2.527674 2.952674 1.527704 2.525182 0.000000 6.917723 7.481021 9.206735 4.287080 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0.000000 8.468654 6.193937 6.912579 4.680296 3.522930 3.977646 2.183011 3.505425 1.106895 2.192945 5.069269 5.986105 5.309890 6.711910 6.906745 7.976014 3.780635 5.028089 4.193169 2.518413 2.496062 4.355087 3.840466 1.778466 0.000000 7.733947 7.236832 7.799981 4.611943 3.442087 2.848653 2.835522 2.179774 2.179190 1.109373 5.628363 5.473447 5.964995 6.313860 8.000102 9.309558 4.048092 3.839227 2.676558 2.655707 3.829379 2.500202 3.091459 3.092155 2.499195 0.000000 8.308894 8.075966 8.956489 5.446833 4.014513 3.521636 3.514265 2.190132 2.192596 1.106979 6.351646 6.331638 6.955123 6.814277 8.966262 10.132866 4.147494 4.342871 3.854023 3.842503 4.346653 2.542353 2.493570 2.497576 2.547836 1.781140 0.000000 4.335158 2.602128 4.611979 2.145105 3.335944 4.575555 4.068876 5.844673 5.454883 6.295441 1.107984 2.527920 2.155814 2.868172 3.933696 4.803427 3.435325 4.647493 4.889130 4.408424 3.723612 6.713462 5.922685 5.519167 6.123366 6.611441 7.276987 0.000000 5.516805 2.647322 4.648574 2.147426 2.574642 4.100952 2.814711 5.031152 4.046543 5.160747 1.107369 3.312531 2.172901 3.715760 3.978296 4.852438 2.514241 4.506393 4.557728 3.424365 2.198810 6.051563 5.042252 4.007329 4.613169 5.595419 6.049519 1.770887 0.000000 2.955937 4.287566 5.495373 2.107199 3.472211 3.939151 4.555974 5.471971 5.935494 6.230642 2.621952 1.105559 3.222246 2.169516 5.303666 6.468790 4.004424 3.713933 3.891578 4.519330 4.760776 6.017648 5.820203 6.278066 6.726861 6.296794 7.291263 2.406143 3.638229 0.000000 2.983111 5.495601 6.592123 2.128487 2.818021 2.585813 4.074895 4.098204 5.176978 5.067532 3.412613 1.102471 4.179410 2.174424 6.536203 7.816523 3.471138 2.190512 2.477061 4.019453 4.670908 4.446822 4.557928 5.591110 6.075326 5.102382 6.083116 3.601378 4.208213 1.767245 0.000000 6.685428 2.130065 2.715667 2.793515 3.431971 4.624622 2.917659 5.638021 4.344655 5.358110 2.204691 3.983257 1.103251 5.140255 2.728408 4.118105 4.107419 5.311567 4.476073 2.637313 2.411816 6.522799 6.110808 4.879780 4.515046 5.292786 6.350157 3.094977 2.544051 3.945456 4.536001 0.000000 5.704056 2.130294 2.713429 2.756964 4.005128 5.009238 4.126220 6.338763 5.665369 6.432099 2.198767 3.311799 1.104726 4.525035 2.728644 4.122687 4.703668 5.385569 4.768695 3.812368 3.854011 7.100406 6.822323 6.170197 6.043521 6.329752 7.504408 2.532516 3.104593 2.802225 3.925854 1.788615 0.000000 2.432063 6.071408 7.832856 2.869179 3.010594 3.096712 4.551900 4.137196 5.320960 5.368395 3.720652 2.216785 5.114768 1.100448 7.388161 8.377507 2.738211 2.341948 3.825604 5.087616 4.965110 4.639711 3.932082 5.214903 6.380680 5.895809 6.164971 3.604497 4.008441 3.106380 2.540098 5.613224 5.292013 0.000000 2.433513 4.952322 6.893538 2.831195 3.617173 4.300178 4.967109 5.510434 6.047309 6.477287 2.964715 2.216284 4.325629 1.100999 6.275177 7.082734 3.371483 3.824849 4.872363 5.474803 5.018019 6.179413 5.352279 5.928603 6.986162 6.956677 7.360677 2.351413 3.353915 2.545710 3.109981 5.111018 4.487634 1.807998 0.000000 8.540903 2.640107 3.199193 6.262455 7.295866 8.692397 7.165480 9.812715 8.481138 9.716877 4.871170 6.878961 4.066179 7.423879 2.160560 1.103446 7.480545 9.047857 8.756034 7.217993 6.303080 10.769791 9.984740 8.611791 8.612958 9.846701 10.636478 4.618748 4.984163 6.317051 7.811347 4.647812 4.310856 8.215066 6.754744 0.000000 9.271696 2.683475 3.165048 6.318553 7.042125 8.513084 6.580659 9.414794 7.700964 9.074816 4.924848 7.263564 4.091946 7.867225 2.158116 1.104070 7.179382 9.044583 8.623964 6.691960 5.582961 10.433203 9.562925 7.791493 7.650219 9.235443 9.891296 5.007653 4.722874 6.930367 8.164268 4.304694 4.675603 8.483023 7.246781 1.777756 0.000000 9.818683 3.337734 2.631548 7.039467 7.956344 9.307182 7.508271 10.342522 8.749641 10.006508 5.761846 7.824697 4.596197 8.618536 2.149365 1.099310 8.292396 9.826366 9.223610 7.374857 6.632000 11.284651 10.641725 9.020684 8.669426 9.991457 10.896926 5.801618 5.865166 7.284223 8.632590 4.810043 4.795200 9.369204 8.092191 1.803526 1.800703 0.000000 0.4026084 0.2400696 0.1588748 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= 200 200 201 201 202 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 51122 LenC2= 9210 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1134.34818648621 -1134.36525919770 -0.017072711481 -1134.60928072493 -0.244021527233 -1134.29566104379 0.313619681142 -1134.69410222894 -0.398441185148 -1134.72269562551 -0.028593396573 -1134.72423341396 -0.001537788454 -1134.72429473191 -0.000061317946 -1134.72433832649 -0.000043594581 -1134.72433827231 0.000000054181 -1134.72433864357 -0.000000371259 -1134.72433868514 -0.000000041573 -1134.72433874755 -0.000000062413 -1134.72433874919 -0.000000001633 -1134.72433874922 -0.000000000037 -1134.72433874926 -0.000000000039 -1134.72433875 16 1.131354961957e+03 -5.221674309049e+03 1.677583549319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00387278e-01 1.04895133e+00 -8.05086153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007324753 -0.048021036 0.003928818 -0.002125701 0.019436713 -0.021915827 -0.000801139 -0.024154645 0.036828960 -0.009407803 0.000432913 0.004325405 0.011611527 0.015218491 0.013266394 0.011805122 0.000127631 -0.003679329 0.008100813 0.006929902 -0.001947798 0.003567773 0.004092519 0.000927366 0.004333653 0.001008705 0.001765058 0.006007171 0.001734346 -0.002004950 -0.018436609 0.018980929 0.009675246 -0.001512022 -0.010277737 0.006186617 0.015075129 -0.018281557 0.010393823 0.001278745 0.008412719 -0.006262062 -0.018987364 0.020477096 -0.027400450 -0.007646515 0.000214597 0.000650697 0.001627108 -0.005405548 -0.013714334 -0.005737224 -0.006944045 0.000797318 -0.004132738 0.002411402 0.005373763 -0.002524327 -0.000251551 0.006826676 -0.008322641 0.000263776 -0.001940670 0.004850128 -0.004273924 0.003198198 0.001236379 -0.003078493 -0.007521596 0.000702624 -0.001984147 -0.007978274 0.000148157 0.007210970 -0.001066336 0.000170312 0.002849637 0.007429557 0.007394595 0.002322620 -0.002005269 -0.001299016 -0.005916753 -0.011144555 0.005911777 0.004893942 0.001164586 -0.008258082 0.001632686 -0.002140570 0.007779108 0.000403122 -0.001303590 0.002543692 -0.001421085 0.006468288 0.000528504 -0.008273517 0.005710122 0.005091297 0.005856796 -0.000149746 -0.003235914 0.006153666 -0.001785810 0.001598397 0.001816806 -0.007917733 0.002093654 0.006267932 -0.004935224 -0.003703815 -0.000865878 0.001897233 0.048021036 0.009881032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.75539189763 -1134.75574292379 -0.000351026157 -1134.75574426951 -0.000001345721 -1134.75574480342 -0.000000533912 -1134.75578666716 -0.000041863740 -1134.75578573625 0.000000930909 -1134.75578702845 -0.000001292202 -1134.75578702500 0.000000003452 -1134.75578708006 -0.000000055063 -1134.75578708084 -0.000000000776 -1134.75578708091 -0.000000000070 -1134.75578708094 -0.000000000031 -1134.75578708 12 1.130039523366e+03 -5.140775907170e+03 1.638138169770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00683 0.02364 -0.21599 0.02681 -0.00030 0.00028 -0.00205 -0.00364 -0.06878 -0.01026 -0.00260 -0.00620 0.01508 0.01861 -0.12329 0.02275 0.01498 -0.00134 0.00031 0.00088 -0.00136 -0.00753 -0.03533 -0.00072 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97395 1.01238 1.07967 0.93043 1.80283 1.78324 1.80135 0.22786 0.22933 0.22797 0.91841 0.66962 0.89937 0.98265 0.60485 0.96404 1.13241 0.85930 0.95175 0.89210 1.02557 1.20023 1.18808 0.21387 0.39984 0.40044 1.13254 0.85916 0.97741 0.85745 1.25870 1.06554 1.04968 0.43256 0.38858 0.22548 1.15925 0.83107 0.81130 0.76441 0.90536 0.93587 1.19963 0.06998 0.10411 0.36130 1.17442 0.81413 0.73148 0.54307 0.80338 0.86151 0.90310 -0.01804 0.01917 0.14346 1.17428 0.81418 0.72151 0.64348 0.85953 0.90236 0.90021 0.08103 0.16356 0.18673 1.17430 0.81416 0.72361 0.63369 0.88781 0.85558 0.91452 0.12552 0.08695 0.20456 1.17430 0.81423 0.72148 0.63675 0.87920 0.86320 0.91141 0.14249 0.07389 0.19370 1.17429 0.81424 0.72124 0.63573 0.85386 0.90212 0.89922 0.06411 0.16486 0.17827 1.17430 0.81428 0.72361 0.62078 0.88944 0.86407 0.90119 0.12783 0.08664 0.18613 1.17430 0.81418 0.73109 0.65736 0.83087 0.93011 0.88265 0.07104 0.17036 0.14549 1.17434 0.81423 0.73457 0.63025 0.96475 0.77993 0.88832 0.21112 0.06613 0.13271 1.17448 0.81409 0.75430 0.60971 0.74299 0.94614 0.87936 0.04686 0.19644 0.10764 1.17452 0.81406 0.73929 0.76061 0.96749 0.67544 0.92648 0.28690 0.07714 0.16058 1.17469 0.81407 0.81415 0.21765 0.83046 0.73329 0.85836 0.06744 0.13790 0.05825 1.17417 0.81433 0.72713 0.71388 0.88945 0.93690 0.91840 0.17060 0.21130 0.19297 0.51497 0.30331 0.51768 0.27745 0.51123 0.27914 0.51101 0.28412 0.51807 0.27975 0.51464 0.28206 0.51323 0.29418 0.51316 0.29512 0.51454 0.28227 0.51320 0.29176 0.51508 0.28420 0.51550 0.26373 0.51467 0.26068 0.51397 0.24709 0.51591 0.22726 0.51424 0.23077 0.51202 0.25293 0.51329 0.21710 0.51229 0.22535 0.50340 0.24941 0.50314 0.25053 0.50541 0.24851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.075816 -0.263585 -0.247121 -0.142296 0.024326 -0.446883 -0.420703 -0.410638 -0.407951 -0.388277 -0.407443 -0.396351 -0.272008 -0.582516 0.293725 -0.749125 0.181724 0.204866 0.209633 0.204877 0.202179 0.203299 0.192589 0.191717 0.203187 0.195035 0.200728 0.220770 0.224650 0.238939 0.256836 0.254997 0.235058 0.269609 0.262363 0.247194 0.246334 0.246079 0.00000 4.97554886e-01 7.42276431e-01 -9.79525549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2647 1.8867 -2.4897 3.3701 -98.8694 -122.3408 -108.8479 4.2575 9.0512 -5.6504 11.1500 -12.3214 1.1715 4.2575 9.0512 -5.6504 -87.2277 181.5096 6.3966 -31.4338 32.3867 -34.3268 0.4769 18.2336 1.9032 21.2881 -4643.3468 -3811.7689 -398.2315 321.2188 173.1136 454.5630 -211.0073 29.6653 -149.9360 -1382.2663 -958.8334 -639.4823 -134.9654 52.6438 161.4052 0 -1134.7557871 5.707E-9 3.245E-5 8.2897268,-9.1606896,0.8709628,3.1653327,6.7293519,-4.2009247 C01 [X(C12H22Cl1N1O2)] 0.4975549 0.7422764 -0.9795255 @ 0.000004262 -0.000055836 0.000025358 -0.000054385 0.000031518 -0.000012439 -0.000005762 0.000026434 -0.000080615 -0.000039334 0.000076523 -0.000010581 0.000090154 -0.000003503 0.000055049 -0.000068033 -0.000029169 -0.000022653 -0.000011480 0.000010182 -0.000010645 0.000027590 -0.000007418 0.000013786 -0.000021143 0.000014081 -0.000007412 0.000007500 0.000001519 -0.000017726 -0.000046739 -0.000054394 -0.000031060 0.000032544 -0.000081928 -0.000038539 0.000081366 0.000029852 0.000088183 0.000005290 0.000115497 -0.000005692 -0.000015395 -0.000058722 0.000112139 0.000012356 -0.000008590 -0.000014703 -0.000031504 -0.000006780 0.000039414 -0.000015436 0.000006180 0.000000527 0.000026049 -0.000005944 -0.000012101 0.000000907 0.000017254 -0.000022911 -0.000013223 -0.000025846 -0.000003180 0.000002431 0.000020513 -0.000018485 -0.000003861 0.000007466 -0.000005470 0.000004028 0.000003736 -0.000008201 0.000012812 0.000003045 -0.000004782 -0.000003144 0.000001044 -0.000005477 -0.000006094 0.000013254 -0.000001826 0.000028555 0.000007329 0.000007286 0.000017891 0.000016562 -0.000020212 -0.000019335 0.000010485 0.000014075 0.000015271 0.000007168 0.000010499 -0.000017780 -0.000010371 -0.000050057 0.000021735 -0.000040153 -0.000013356 -0.000002062 -0.000011628 0.000009552 -0.000000236 -0.000026623 0.000018184 0.000005839 -0.000000162 0.000008162 -0.000013634 0.000013100 0.000014768 -0.000008003 -0.000005672 0.000001140 225.5868999999999 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000135937 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-323.inp" -scrdir="/scratch/" chk=000135937-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 000135937 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000063 0.103831 0.028066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.8424498913 212 484 212 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.801287 0.000000 8.345284 2.329997 0.000000 4.191294 3.754632 5.171776 0.000000 4.956008 4.717933 6.094066 1.495308 0.000000 4.913366 6.099640 7.241794 2.528166 1.550046 0.000000 6.448196 4.572686 5.604493 2.502535 1.553457 2.525500 0.000000 6.174631 7.207417 8.329011 3.896193 2.561457 1.548658 2.960580 0.000000 7.460517 5.964002 6.946558 3.882651 2.569420 2.975679 1.546725 2.539904 0.000000 7.431943 7.119127 7.991590 4.398936 3.017555 2.563081 2.551514 1.545159 1.545088 0.000000 4.857104 2.424771 4.251656 1.481812 2.526938 3.888944 3.017869 5.087734 4.455043 5.356454 0.000000 2.828926 4.623434 5.990088 1.475654 2.565269 2.931481 3.853381 4.439541 5.100942 5.304310 2.486956 0.000000 5.943829 1.494250 2.753142 2.483210 3.512368 4.762732 3.459457 5.950321 4.965260 5.931946 1.536611 3.440807 0.000000 1.900183 5.394529 7.115299 2.520965 3.206437 3.534308 4.686992 4.816271 5.720878 5.911800 3.191315 1.544740 4.485889 0.000000 7.968142 1.400597 1.251215 4.924823 5.869791 7.179189 5.506562 8.264986 6.854888 8.019207 3.731707 5.763601 2.457333 6.670692 0.000000 8.912918 2.395198 2.473910 6.148356 7.059646 8.457978 6.706317 9.495852 7.966282 9.239151 4.801914 6.949364 3.783658 7.652782 1.513976 0.000000 4.986913 5.035666 6.709355 2.162297 1.122327 2.170216 2.167346 2.771061 2.772006 3.342054 2.814721 3.053142 4.069117 3.157777 6.297362 7.321098 0.000000 4.046721 6.546083 7.830312 2.803122 2.204786 1.106515 3.502838 2.173375 3.983192 3.508381 4.200332 2.656832 5.244778 2.912976 7.699205 8.939352 2.530680 0.000000 5.225771 6.153707 6.958484 2.750081 2.173454 1.109051 2.779814 2.188202 3.372952 2.839934 4.152093 3.070290 4.710230 4.039526 7.082817 8.463901 3.085472 1.783000 0.000000 6.704595 4.617567 5.203189 2.720360 2.168334 2.767759 1.108897 3.347540 2.189224 2.823106 3.333349 3.966687 3.360793 5.088331 5.350851 6.684868 3.078094 3.786853 2.559535 0.000000 6.808477 3.806068 4.971257 2.743811 2.200094 3.497678 1.106482 3.972724 2.178092 3.504146 2.666560 4.211236 2.969003 4.974587 4.729448 5.808710 2.523515 4.366511 3.790887 1.783208 0.000000 6.455851 8.153188 9.166757 4.701426 3.514281 2.181440 3.962323 1.106919 3.505066 2.192332 6.005816 5.003526 6.830626 5.359423 9.181152 10.461795 3.780085 2.486935 2.509422 4.165433 5.016584 0.000000 6.172386 7.454582 8.822714 4.217011 2.834769 2.182229 3.382674 1.109949 2.825975 2.178358 5.265763 4.734961 6.325845 4.774873 8.609881 9.730498 2.582031 2.489053 3.099445 4.042568 4.221381 1.778370 0.000000 7.514659 6.197286 7.463768 4.204005 2.842838 3.395858 2.183649 2.828154 1.109946 2.179938 4.626130 5.388151 5.361677 5.726075 7.196177 8.166339 2.583737 4.227887 4.063811 3.102466 2.501172 3.841838 2.661641 0.000000 8.468653 6.193938 6.912580 4.680295 3.522930 3.977646 2.183011 3.505424 1.106895 2.192945 5.069269 5.986104 5.309889 6.711909 6.906745 7.976015 3.780634 5.028089 4.193169 2.518413 2.496062 4.355086 3.840465 1.778465 0.000000 7.733947 7.236832 7.799981 4.611942 3.442087 2.848653 2.835521 2.179773 2.179189 1.109372 5.628363 5.473446 5.964994 6.313860 8.000102 9.309558 4.048091 3.839227 2.676558 2.655707 3.829378 2.500202 3.091459 3.092154 2.499195 0.000000 8.308894 8.075967 8.956489 5.446833 4.014514 3.521636 3.514265 2.190131 2.192596 1.106979 6.351647 6.331638 6.955123 6.814277 8.966262 10.132867 4.147494 4.342872 3.854023 3.842504 4.346653 2.542353 2.493570 2.497576 2.547836 1.781140 0.000000 4.335157 2.602128 4.611979 2.145106 3.335944 4.575555 4.068876 5.844673 5.454884 6.295441 1.107984 2.527921 2.155814 2.868172 3.933696 4.803427 3.435325 4.647493 4.889130 4.408424 3.723612 6.713462 5.922686 5.519168 6.123366 6.611441 7.276987 0.000000 5.516805 2.647322 4.648574 2.147426 2.574641 4.100951 2.814710 5.031151 4.046543 5.160747 1.107369 3.312531 2.172901 3.715760 3.978296 4.852439 2.514241 4.506392 4.557728 3.424364 2.198809 6.051562 5.042252 4.007329 4.613169 5.595419 6.049519 1.770887 0.000000 2.955936 4.287566 5.495373 2.107199 3.472211 3.939150 4.555974 5.471971 5.935494 6.230641 2.621951 1.105559 3.222246 2.169516 5.303666 6.468790 4.004424 3.713932 3.891578 4.519330 4.760776 6.017648 5.820203 6.278066 6.726861 6.296793 7.291263 2.406143 3.638228 0.000000 2.983112 5.495601 6.592123 2.128488 2.818021 2.585813 4.074895 4.098204 5.176978 5.067532 3.412612 1.102471 4.179410 2.174424 6.536202 7.816523 3.471138 2.190512 2.477061 4.019453 4.670908 4.446822 4.557929 5.591110 6.075325 5.102382 6.083116 3.601378 4.208212 1.767245 0.000000 6.685428 2.130065 2.715667 2.793516 3.431972 4.624622 2.917660 5.638022 4.344656 5.358110 2.204691 3.983258 1.103251 5.140256 2.728407 4.118105 4.107419 5.311567 4.476074 2.637313 2.411816 6.522799 6.110808 4.879780 4.515046 5.292786 6.350158 3.094977 2.544051 3.945456 4.536001 0.000000 5.704055 2.130294 2.713429 2.756965 4.005129 5.009238 4.126221 6.338764 5.665370 6.432100 2.198767 3.311799 1.104726 4.525035 2.728643 4.122687 4.703668 5.385570 4.768696 3.812369 3.854011 7.100406 6.822324 6.170197 6.043521 6.329752 7.504409 2.532516 3.104593 2.802225 3.925854 1.788616 0.000000 2.432063 6.071409 7.832857 2.869180 3.010594 3.096712 4.551900 4.137196 5.320960 5.368395 3.720652 2.216786 5.114768 1.100448 7.388161 8.377507 2.738211 2.341948 3.825604 5.087616 4.965109 4.639711 3.932082 5.214904 6.380680 5.895808 6.164971 3.604498 4.008440 3.106380 2.540099 5.613225 5.292014 0.000000 2.433512 4.952322 6.893538 2.831195 3.617173 4.300178 4.967109 5.510434 6.047310 6.477287 2.964715 2.216285 4.325630 1.100999 6.275177 7.082734 3.371483 3.824849 4.872363 5.474803 5.018019 6.179413 5.352279 5.928603 6.986162 6.956677 7.360677 2.351413 3.353915 2.545710 3.109981 5.111019 4.487634 1.807998 0.000000 8.540903 2.640106 3.199194 6.262455 7.295866 8.692397 7.165480 9.812715 8.481138 9.716877 4.871170 6.878962 4.066179 7.423879 2.160560 1.103446 7.480545 9.047858 8.756035 7.217993 6.303080 10.769791 9.984741 8.611791 8.612958 9.846701 10.636479 4.618748 4.984164 6.317052 7.811347 4.647812 4.310856 8.215066 6.754744 0.000000 9.271695 2.683475 3.165048 6.318553 7.042125 8.513083 6.580659 9.414793 7.700964 9.074816 4.924848 7.263564 4.091946 7.867226 2.158116 1.104070 7.179381 9.044583 8.623964 6.691959 5.582961 10.433203 9.562925 7.791493 7.650219 9.235442 9.891296 5.007652 4.722874 6.930367 8.164268 4.304693 4.675603 8.483023 7.246781 1.777756 0.000000 9.818682 3.337734 2.631548 7.039467 7.956344 9.307182 7.508271 10.342522 8.749641 10.006508 5.761846 7.824697 4.596198 8.618536 2.149365 1.099310 8.292396 9.826366 9.223611 7.374857 6.632000 11.284651 10.641726 9.020684 8.669427 9.991457 10.896926 5.801618 5.865166 7.284223 8.632590 4.810043 4.795200 9.369204 8.092192 1.803525 1.800704 0.000000 C12H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,10,8,9,6,7,14,12,11,13,15,5,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:38ClOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s4;s2s11;s1s12;s2s3;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4026084 0.2400696 0.1588748 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= 10440 NPrTT= 51122 LenC2= 9210 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1134.39802183161 -1134.37392453931 0.024097292292 -1134.61961582523 -0.245691285915 -1134.24172578371 0.377890041520 -1134.71670129828 -0.474975514566 -1134.75256080303 -0.035859504750 -1134.75565550911 -0.003094706080 -1134.75580371471 -0.000148205602 -1134.75581015171 -0.000006436998 -1134.75577165752 0.000038494183 -1134.75577178242 -0.000000124895 -1134.75577154401 0.000000238411 -1134.75577211346 -0.000000569452 -1134.75577216478 -0.000000051321 -1134.75577216516 -0.000000000378 -1134.75577216524 -0.000000000085 -1134.75577216527 -0.000000000021 -1134.75577217 17 1.130039695039e+03 -5.140775964614e+03 1.638138047519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737136. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 1.56D+02 4.63D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 3.92D+01 1.68D+00. 114 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 1.15D-01 3.96D-02. 114 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.33D-05 9.32D-04. 53 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 3.27D-09 4.92D-06. 3 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.82D-13 3.78D-08. 1 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.37D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.479 -6.091 165.486 -3.157 1.684 121.140 237.515 -20.185 247.672 2.077 -2.185 230.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2497.900S 2017-07-11T02:31:13.000+02:00 -100.68276 -18.80378 -18.76008 -14.00108 -10.03019 -9.95228 -9.95079 -9.93647 -9.93563 -9.93341 -9.90943 -9.89837 -9.89693 -9.89524 -9.89424 -9.89319 -9.16135 -6.98691 -6.97363 -6.97342 -1.00525 -0.92848 -0.84978 -0.76426 -0.75106 -0.71103 -0.68072 -0.67706 -0.66921 -0.63193 -0.58099 -0.56585 -0.54922 -0.51786 -0.51112 -0.49513 -0.46462 -0.44237 -0.43249 -0.42354 -0.42112 -0.40769 -0.40620 -0.39806 -0.39668 -0.38938 -0.37849 -0.36268 -0.36178 -0.35354 -0.35043 -0.34070 -0.33064 -0.32667 -0.31932 -0.31234 -0.31097 -0.30233 -0.30134 -0.28130 -0.27397 -0.26351 -0.25615 -0.25312 -0.24899 -0.22636 -0.17080 -0.04519 -0.02862 0.04705 0.06581 0.07465 0.08543 0.09108 0.09750 0.10353 0.10399 0.11041 0.11200 0.12214 0.12299 0.12536 0.13300 0.13517 0.14113 0.15019 0.15751 0.16339 0.16693 0.16986 0.17638 0.18085 0.18545 0.19041 0.19101 0.19462 0.19957 0.20543 0.20819 0.21410 0.21847 0.23276 0.24011 0.24474 0.24975 0.25468 0.26000 0.26573 0.27385 0.27596 0.29155 0.29681 0.30266 0.31181 0.32295 0.32416 0.33424 0.34151 0.36307 0.37028 0.37458 0.37790 0.38512 0.39694 0.41080 0.41396 0.42621 0.43059 0.43453 0.45627 0.47336 0.48162 0.48610 0.49422 0.49878 0.52049 0.53818 0.55401 0.57394 0.59642 0.62810 0.65295 0.66040 0.69104 0.70260 0.71117 0.71407 0.72497 0.73902 0.80210 0.81155 0.84348 0.85163 0.85683 0.87366 0.88395 0.89003 0.91455 0.92640 0.94323 0.95347 0.96013 0.96748 0.97796 0.99681 1.01424 1.04414 1.04683 1.07511 1.07780 1.09631 1.10127 1.11293 1.11675 1.12642 1.15476 1.15793 1.16510 1.19343 1.20063 1.21379 1.22511 1.25554 1.27095 1.30434 1.32770 1.40583 1.45466 1.46832 1.62654 1.63115 1.70026 5.91074 5.91203 5.92939 8.67398 22.36501 22.45220 22.49519 22.50788 22.57934 22.60020 22.60522 22.61525 22.63905 22.65863 22.67319 22.69741 31.55403 41.49921 41.51890 217.54916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.075794 -0.263527 -0.247065 -0.142273 0.024272 -0.446771 -0.420529 -0.410429 -0.407817 -0.388561 -0.407673 -0.396345 -0.271945 -0.582592 0.293589 -0.749096 0.181731 0.204829 0.209596 0.204808 0.202174 0.203286 0.192531 0.191673 0.203165 0.195073 0.200754 0.220815 0.224705 0.238940 0.256828 0.255006 0.235052 0.269623 0.262381 0.247180 0.246336 0.246068 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 Cl O O N C C C C C C C C C C C C -0.075794 -0.263527 -0.247065 -0.142273 0.206003 -0.032346 -0.013547 -0.014612 -0.012979 0.007267 0.037847 0.099423 0.218113 -0.050587 0.293589 -0.009512 0.00000 -1.99435237e-01 -7.80332452e-01 -1.05320262e+00 1.74478520e+02 -6.09107541e+00 1.65485748e+02 -3.15737054e+00 1.68384815e+00 1.21140500e+02 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