Gaussian 09 GINC-KIMIK2029 CBGUSER 000143635 EM64L-G09RevD.01 19-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 261.0398999999998 0 1 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15153.inp" -scrdir="/scratch/" chk=000143635.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 000143635 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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 R39 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 5 5 11 14 14 13 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 15 30 31 14 16 17 32 33 34 35 36 37 38 39 40 1.7607 1.7606 1.4208 1.372 1.2253 1.4671 1.5303 1.5314 1.0972 1.0971 1.5279 1.0966 1.0966 1.5302 1.097 1.0973 1.5223 1.0972 1.0972 1.5295 1.0965 1.0969 1.0963 1.0963 1.5203 1.0961 1.0962 1.5291 1.53 1.53 1.0947 1.0945 1.0947 1.0948 1.0986 1.0953 1.0953 1.0973 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 3 3 3 9 9 28 10 10 10 15 15 30 5 5 5 14 14 16 3 3 4 12 12 12 32 32 33 13 13 13 35 35 36 13 13 13 38 38 39 3 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 2 13 13 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 14 16 17 16 17 17 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.0769 110.4181 111.7607 111.7654 113.4357 109.0483 109.4145 108.9542 109.0205 106.7503 111.2219 109.59 109.3708 109.623 109.7571 107.1897 113.4457 109.1621 108.7942 109.3881 109.0931 106.7383 111.6599 110.2502 110.3024 109.3961 109.2049 105.8545 111.2024 109.5769 109.4333 109.8601 109.5144 107.1647 108.8675 109.4356 109.406 110.0103 109.9865 109.1201 111.4916 109.8255 109.9075 109.2523 109.0384 107.2235 107.7799 108.3703 108.4041 110.4554 110.416 111.302 124.6334 110.4871 124.8795 111.0099 110.2689 110.9862 108.0734 108.3095 108.0869 113.9919 109.2371 113.9764 105.4906 108.1897 105.2653 113.224 110.1197 112.0969 106.6213 107.9921 106.417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 1 1 1 2 2 2 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 5 5 16 16 17 17 5 5 5 14 14 14 17 17 17 5 5 5 14 14 14 16 16 16 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 14 14 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 28 29 4 13 14 16 17 14 16 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 29 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.9999 -59.7314 59.7779 0.0047 179.9538 179.9938 -60.4547 60.4705 -55.6836 63.8678 -175.207 -179.0519 -57.68 59.5549 -57.4379 63.9339 -178.8312 58.9832 -179.6449 -62.41 176.9608 -60.7787 55.3457 55.2943 177.5548 -66.3208 -60.8551 61.4054 177.5298 -178.3147 59.8566 -56.6929 60.3327 -61.496 -178.0455 -57.1475 -178.9762 64.4743 -177.0481 61.3036 -55.9299 60.817 -60.8313 -178.0648 -55.6002 -177.2485 65.518 -179.3524 60.7345 -59.4898 -57.0323 -176.9454 62.8303 58.3936 -61.5195 178.2562 178.4417 -60.3168 57.4143 -60.0752 61.1663 178.8974 57.3711 178.6126 -63.6564 -60.3576 179.9003 60.1566 178.0677 58.3256 -61.4181 61.1756 -58.5664 -178.3102 -61.7328 118.2162 -179.9522 -0.0033 56.5053 -123.5458 63.6306 -178.6635 -61.2512 -178.5118 -60.8058 56.6064 -55.4835 62.2224 179.6347 -73.2701 167.4755 49.2081 168.8746 49.6202 -68.6472 45.8238 -73.4307 168.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 9403 LenP2D= 28613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.44D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00208 0.00254 0.00324 0.00345 0.00369 0.00380 0.00392 0.00429 0.00445 0.00497 0.01247 0.02190 0.03353 0.03465 0.03467 0.03522 0.03550 0.03653 0.03829 0.04763 0.04783 0.04812 0.04821 0.04860 0.04891 0.05037 0.05347 0.05396 0.05543 0.05583 0.05593 0.05620 0.05743 0.05817 0.05883 0.06949 0.08197 0.08332 0.08400 0.08431 0.08438 0.08458 0.09128 0.11052 0.12053 0.12160 0.12242 0.12268 0.12287 0.12297 0.13294 0.14346 0.14928 0.15357 0.15949 0.15985 0.16010 0.16019 0.16032 0.16100 0.16184 0.16756 0.17552 0.19555 0.21595 0.21765 0.21870 0.21914 0.21968 0.22385 0.23623 0.24943 0.26104 0.26558 0.27942 0.28474 0.29254 0.29316 0.29399 0.29490 0.29626 0.29816 0.30141 0.30269 0.31406 0.33043 0.33627 0.33957 0.33973 0.33984 0.33994 0.33997 0.34006 0.34021 0.34023 0.34037 0.34055 0.34069 0.34082 0.34088 0.34097 0.34123 0.34202 0.34231 0.34254 0.34275 0.34300 0.34429 0.35048 0.40377 0.42451 0.50102 0.90682 RFO step: Lambda=-1.98530043D-07. 1 2 3 0.00212464 0.00000355 0.00000000 0.00000135 0.00000021 0.00000021 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 R39 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 3.68098 3.66549 2.83523 2.61149 2.36031 2.92702 2.92053 2.92021 2.09747 2.09689 2.92398 2.09742 2.09740 2.92055 2.09810 2.09796 2.88581 2.09177 2.09079 2.92142 2.09775 2.09816 2.08898 2.09012 2.91801 2.09625 2.09605 2.94852 2.90090 2.93634 2.09101 2.08927 2.09085 2.08297 2.08359 2.08225 2.08199 2.08787 2.08199 2.03267 1.83729 1.88086 1.87377 1.97564 1.90796 1.90608 1.90727 1.90794 1.85506 1.96421 1.90702 1.90448 1.91360 1.91443 1.85698 1.97594 1.90813 1.90780 1.90593 1.90739 1.85473 1.94734 1.91650 1.92038 1.90815 1.90312 1.86650 1.97761 1.90798 1.90883 1.90555 1.90561 1.85419 1.86744 1.88805 1.88382 1.96485 1.96358 1.89298 1.97126 1.90518 1.90518 1.91116 1.91266 1.85474 1.82148 2.03424 1.81779 1.91869 1.89520 1.96615 2.17105 1.93795 2.17303 1.93759 1.94681 1.93618 1.88113 1.87793 1.88142 1.91822 1.91045 1.93672 1.90509 1.91189 1.88087 1.92299 1.90165 1.93236 1.89703 1.91244 1.89678 -2.98600 -0.86494 1.17999 -0.07559 3.11570 -3.07568 -0.95641 1.22094 -1.10437 1.01490 -3.09094 -3.11593 -0.98585 1.03792 -0.98553 1.14454 -3.11487 1.03736 -3.11575 -1.09197 -3.11735 -0.98836 1.03520 1.03505 -3.11914 -1.09559 -0.98849 1.14050 -3.11913 -3.10513 1.05956 -0.99034 1.05172 -1.06678 -3.11668 -0.98143 -3.09993 1.13335 -3.12973 1.02391 -0.99949 1.02323 -1.10632 -3.12972 -0.99887 -3.12841 1.13137 -3.11881 1.09250 -1.05284 -0.99547 -3.06734 1.07050 1.03958 -1.03229 3.10555 -3.13121 -1.00081 1.01966 -1.00031 1.13009 -3.13263 1.01994 -3.13285 -1.11238 -1.04581 3.13907 1.04135 3.11034 1.01203 -1.08568 1.08231 -1.01600 -3.11371 -0.86134 2.33003 -3.05544 0.13592 1.06958 -2.02225 1.07495 -3.11610 -1.04242 -3.14109 -1.04895 1.02473 -1.02492 1.06722 3.14090 -1.31663 2.88682 0.80173 3.03317 0.95343 -1.13166 0.90367 -1.17607 3.02203 -0.00001 0.00008 0.00001 0.00007 0.00016 0.00013 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00009 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00005 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00016 -0.00001 0.00007 0.00006 0.00009 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00011 0.00014 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00007 0.00005 -0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00002 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-0.00060 -0.00052 -0.00058 -0.00053 -0.00079 -0.00085 -0.00080 -0.00064 -0.00071 -0.00066 -0.00029 -0.00026 -0.00025 0.00004 0.00008 0.00009 -0.00011 -0.00008 -0.00007 -0.00008 0.00035 0.00004 0.00016 0.00018 0.00040 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00012 0.00017 0.00020 -0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00005 -0.00002 -0.00003 -0.00005 0.00000 0.00019 0.00014 0.00020 0.00009 0.00008 -0.00014 0.00006 -0.00005 -0.00005 -0.00003 0.00010 -0.00008 0.00007 -0.00003 -0.00003 -0.00011 -0.00004 0.00013 -0.00004 0.00008 -0.00001 0.00013 0.00006 -0.00016 0.00002 -0.00016 0.00009 0.00017 -0.00012 0.00004 -0.00004 0.00002 -0.00009 -0.00022 -0.00006 0.00013 0.00000 0.00038 -0.00023 -0.00003 -0.00002 0.00008 -0.00001 0.00004 -0.00007 -0.00056 0.00026 0.00010 0.00004 0.00001 0.00009 -0.00005 -0.00008 0.00013 -0.00001 0.00000 -0.00008 0.00006 -0.00001 0.00004 -0.00013 -0.00029 0.00005 0.00023 -0.00003 0.00018 -0.00011 -0.00018 -0.00005 0.00012 0.00014 0.00009 -0.00233 -0.00250 -0.00273 -0.00003 -0.00003 0.00033 0.00012 0.00049 0.00071 0.00051 0.00088 -0.00118 -0.00104 -0.00106 -0.00099 -0.00084 -0.00087 -0.00107 -0.00093 -0.00096 0.00034 0.00019 0.00022 0.00014 -0.00002 0.00002 0.00019 0.00004 0.00007 0.00164 0.00148 0.00143 0.00148 0.00132 0.00126 0.00150 0.00134 0.00128 -0.00004 -0.00002 0.00013 0.00012 0.00014 0.00029 0.00011 0.00013 0.00028 -0.00073 -0.00051 -0.00049 -0.00055 -0.00033 -0.00031 -0.00051 -0.00029 -0.00027 0.00052 0.00047 0.00042 0.00045 0.00040 0.00036 0.00033 0.00029 0.00024 0.00008 0.00000 0.00001 0.00013 0.00006 0.00006 0.00019 0.00012 0.00012 -0.00070 -0.00070 -0.00069 -0.00069 -0.00084 -0.00084 -0.00029 -0.00027 -0.00020 -0.00081 -0.00079 -0.00072 -0.00071 -0.00068 -0.00062 -0.00050 -0.00047 -0.00043 0.00008 0.00011 0.00015 -0.00004 -0.00001 0.00003 3.68091 3.66583 2.83527 2.61165 2.36050 2.92742 2.92052 2.92018 2.09745 2.09691 2.92396 2.09742 2.09744 2.92053 2.09811 2.09794 2.88576 2.09172 2.09079 2.92139 2.09779 2.09816 2.08902 2.09014 2.91799 2.09626 2.09606 2.94865 2.90107 2.93655 2.09100 2.08925 2.09084 2.08296 2.08353 2.08220 2.08197 2.08784 2.08194 2.03267 1.83749 1.88100 1.87397 1.97574 1.90804 1.90595 1.90732 1.90789 1.85501 1.96419 1.90712 1.90440 1.91367 1.91440 1.85695 1.97583 1.90809 1.90793 1.90589 1.90747 1.85472 1.94748 1.91656 1.92022 1.90817 1.90296 1.86660 1.97778 1.90786 1.90888 1.90552 1.90562 1.85410 1.86722 1.88799 1.88395 1.96484 1.96396 1.89275 1.97123 1.90516 1.90526 1.91115 1.91270 1.85468 1.82092 2.03450 1.81789 1.91873 1.89521 1.96624 2.17100 1.93787 2.17316 1.93758 1.94682 1.93609 1.88119 1.87792 1.88146 1.91810 1.91015 1.93677 1.90532 1.91186 1.88105 1.92288 1.90148 1.93231 1.89714 1.91258 1.89687 -2.98833 -0.86743 1.17726 -0.07562 3.11567 -3.07536 -0.95628 1.22143 -1.10366 1.01541 -3.09006 -3.11710 -0.98689 1.03686 -0.98652 1.14370 -3.11574 1.03629 -3.11668 -1.09293 -3.11701 -0.98817 1.03542 1.03519 -3.11916 -1.09557 -0.98830 1.14054 -3.11906 -3.10348 1.06104 -0.98891 1.05320 -1.06546 -3.11542 -0.97994 -3.09859 1.13463 -3.12977 1.02389 -0.99936 1.02335 -1.10618 -3.12943 -0.99876 -3.12828 1.13165 -3.11953 1.09199 -1.05333 -0.99601 -3.06767 1.07019 1.03907 -1.03259 3.10527 -3.13069 -1.00034 1.02008 -0.99986 1.13049 -3.13227 1.02027 -3.13256 -1.11214 -1.04574 3.13907 1.04136 3.11046 1.01209 -1.08562 1.08250 -1.01588 -3.11359 -0.86204 2.32932 -3.05614 0.13523 1.06873 -2.02309 1.07465 -3.11637 -1.04262 3.14128 -1.04974 1.02401 -1.02562 1.06654 3.14029 -1.31713 2.88635 0.80130 3.03325 0.95354 -1.13151 0.90362 -1.17608 3.02205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000022 0.007713 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.962846e-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 R39 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 5 5 11 14 14 13 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 15 30 31 14 16 17 32 33 34 35 36 37 38 39 40 1.9479 1.9397 1.5003 1.3819 1.249 1.5489 1.5455 1.5453 1.1099 1.1096 1.5473 1.1099 1.1099 1.5455 1.1103 1.1102 1.5271 1.1069 1.1064 1.5459 1.1101 1.1103 1.1054 1.106 1.5441 1.1093 1.1092 1.5603 1.5351 1.5538 1.1065 1.1056 1.1064 1.1023 1.1026 1.1019 1.1017 1.1049 1.1017 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 1 1 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 3 3 3 9 9 28 10 10 10 15 15 30 5 5 5 14 14 16 3 3 4 12 12 12 32 32 33 13 13 13 35 35 36 13 13 13 38 38 39 3 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 2 13 13 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 14 16 17 16 17 17 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4631 105.2692 107.7653 107.3592 113.1961 109.3183 109.2104 109.2784 109.3171 106.287 112.5411 109.2641 109.1187 109.641 109.6886 106.3974 113.2129 109.3276 109.309 109.2017 109.2856 106.2682 111.5745 109.8076 110.0296 109.3289 109.0408 106.9428 113.3089 109.3192 109.3682 109.1801 109.1832 106.2372 106.9964 108.1772 107.935 112.5775 112.5047 108.4597 112.945 109.1588 109.1588 109.5014 109.5872 106.269 104.3631 116.5534 104.1519 109.933 108.587 112.6521 124.3919 111.0365 124.5054 111.0156 111.5442 110.9347 107.7809 107.5972 107.7973 109.906 109.4607 110.966 109.1536 109.5434 107.7657 110.1795 108.9567 110.7163 108.6917 109.5745 108.6776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 1 1 1 2 2 2 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 5 5 16 16 17 17 5 5 5 14 14 14 17 17 17 5 5 5 14 14 14 16 16 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 14 14 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 28 29 4 13 14 16 17 14 16 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 29 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -171.0852 -49.5572 67.6084 -4.3312 178.5165 -176.2237 -54.7982 69.9544 -63.2758 58.1498 -177.0976 -178.5294 -56.4853 59.4687 -56.4668 65.5773 -178.4687 59.4365 -178.5194 -62.5654 -178.611 -56.6287 59.3125 59.3041 -178.7136 -62.7724 -56.6365 65.3458 -178.713 -177.9106 60.7084 -56.7423 60.2588 -61.1221 -178.5728 -56.232 -177.6129 64.9364 -179.3205 58.6655 -57.2668 58.6268 -63.3872 -179.3196 -57.2309 -179.2449 64.8228 -178.6944 62.5958 -60.3233 -57.036 -175.7457 61.3352 59.5636 -59.1461 177.9348 -179.4051 -57.3422 58.4222 -57.3135 64.7494 -179.4862 58.4382 -179.4989 -63.7345 -59.9206 179.8553 59.6652 178.2091 57.9849 -62.2051 62.0116 -58.2126 -178.4026 -49.3509 133.5007 -175.0639 7.7877 61.2823 -115.8662 61.5898 -178.5394 -59.7262 180.0288 -60.1004 58.7128 -58.7234 61.1474 179.9605 -75.4373 165.4027 45.936 173.7876 54.6275 -64.8392 51.7762 -67.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 261.0398999999998 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891848 0.000000 4.457132 3.491184 0.000000 4.942189 3.452008 2.300991 0.000000 1.760692 1.760630 2.818037 3.385319 0.000000 8.844592 7.637650 4.918456 6.569961 7.348008 0.000000 7.982054 6.568471 3.758046 5.139519 6.363486 1.530345 0.000000 10.316566 8.931413 6.268857 7.674749 8.771379 1.531390 2.559545 0.000000 6.503434 5.355568 2.394775 4.203898 4.935851 2.523755 1.527931 3.905680 0.000000 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11.521860 9.062231 10.414600 11.374175 4.249567 5.286284 2.812975 6.679900 2.178476 7.793728 1.109182 11.486821 10.237109 2.182437 12.763887 11.580258 4.435356 4.780882 5.159462 5.485065 3.147114 2.579613 6.801365 7.035791 3.093242 2.529768 8.010125 7.784394 1.774877 0.000000 13.797056 12.479595 10.258360 11.961168 12.244601 5.315843 6.728168 4.287698 7.847923 2.844254 9.208022 2.198695 12.609491 11.558041 1.106515 14.006678 12.597899 5.209735 5.477377 6.859261 7.075980 4.817631 4.481309 7.795599 7.954443 3.158906 2.621805 9.526919 9.382784 3.108275 2.548512 0.000000 14.823118 13.195357 11.092691 12.570589 13.170874 6.097046 7.359039 4.780806 8.660838 3.539654 9.900223 2.204669 13.490336 12.316281 1.105597 14.806425 13.629743 6.271294 6.256623 7.457363 7.465325 4.939981 4.936850 8.797900 8.780037 3.814457 3.822169 10.049578 10.049827 2.528889 2.531597 1.787146 0.000000 13.653791 12.061296 10.254922 11.885271 12.090415 5.313070 6.712562 4.278836 7.846015 2.840982 9.186441 2.197605 12.582862 11.514454 1.106429 13.929689 12.774935 5.510753 5.185634 7.061626 6.822746 4.463149 4.809970 8.007009 7.764516 2.608638 3.169050 9.324001 9.517567 2.547284 3.108225 1.785726 1.787264 0.000000 2.763800 3.678655 4.583600 3.918802 2.898616 9.552411 8.390358 10.930977 6.995927 12.123090 5.917968 13.488088 2.173408 3.497291 14.692239 1.102260 2.807397 9.602466 9.523324 8.647929 8.531998 11.044159 11.128012 7.064773 6.945252 12.099540 12.164786 6.037880 6.197029 13.579607 13.644653 14.772189 15.643359 14.707332 0.000000 4.218924 4.210511 4.062845 2.715726 3.551551 9.001729 7.675538 10.254852 6.446459 11.573883 5.135775 12.837049 2.167948 2.763725 14.145026 1.102588 2.820044 9.106453 9.151226 7.744582 7.776390 10.327248 10.308398 6.577382 6.648359 11.687608 11.662296 5.224833 5.147650 12.892069 12.877725 14.261938 15.031062 14.270725 1.796716 0.000000 3.609809 2.794825 4.030781 2.804096 2.900807 8.828985 7.561121 10.101090 6.322441 11.374098 5.093177 12.657415 2.186577 2.775000 13.928188 1.101881 3.529263 9.077196 8.781115 7.858115 7.491067 10.051664 10.330312 6.662713 6.257102 11.331957 11.570579 4.911150 5.437029 12.617391 12.839964 14.133329 14.827978 13.925893 1.800475 1.780800 0.000000 2.799307 4.589119 3.953678 4.401377 2.809305 8.562666 7.602509 10.009789 6.124535 11.067034 5.390631 12.490167 2.193028 3.494027 13.593921 2.764000 1.101740 8.331981 8.632501 7.778256 8.067495 10.371008 10.132740 5.801161 6.193481 11.126949 10.891776 5.961423 5.575529 12.780687 12.582086 13.497748 14.584898 13.679744 2.549063 3.088382 3.790379 0.000000 4.226859 4.976167 3.199008 3.367643 3.411136 7.759065 6.638470 9.087801 5.316003 10.272562 4.380637 11.599193 2.179574 2.701562 12.807631 2.868836 1.104854 7.561854 8.032674 6.602648 7.111859 9.435146 9.053272 5.009416 5.684074 10.484617 10.131583 5.023547 4.259122 11.869886 11.566555 12.740032 13.736535 13.013452 3.242633 2.675729 3.859141 1.792969 0.000000 3.448692 4.397383 2.646681 3.933944 2.560832 6.836280 5.965009 8.290313 4.488238 9.308581 3.995013 10.737003 2.199872 2.812695 11.821123 3.520373 1.101741 6.550331 6.947780 6.156540 6.545380 8.720709 8.416276 4.047505 4.621327 9.398125 9.102563 4.763150 4.230799 11.071747 10.827267 11.705641 12.814564 11.929106 3.782443 3.847042 4.362660 1.800281 1.792813 0.000000 0.7931154 0.0880289 0.0853203 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= 215 215 217 217 217 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 59077 LenC2= 9327 LenP2D= 28320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.54D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1594.75283715038 -1593.76996879488 0.982868355497 -1594.78171318613 -1.011744391251 -1595.14551878365 -0.363805597517 -1595.20332925025 -0.057810466596 -1595.23707084392 -0.033741593670 -1595.23853533207 -0.001464488149 -1595.23961669464 -0.001081362579 -1595.23969334615 -0.000076651508 -1595.23970227764 -0.000008931484 -1595.23981141630 -0.000109138663 -1595.23981056534 0.000000850961 -1595.23981177339 -0.000001208053 -1595.23981180983 -0.000000036437 -1595.23981189120 -0.000000081368 -1595.23981189534 -0.000000004144 -1595.23981189550 -0.000000000163 -1595.23981189552 -0.000000000014 -1595.23981190 18 1.590490106060e+03 -6.685691804201e+03 2.037094858991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62309470e-01 -2.00210601e-01 -7.05566849e-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 39 40 17 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 1 -0.038794695 0.031937565 -0.010152819 -0.001375903 -0.009636576 0.050406104 -0.021339089 0.018388273 -0.011772730 0.000448894 -0.033542259 0.011118842 0.055573189 0.021247051 -0.021584471 0.002779517 -0.002962562 0.001154121 0.000049093 0.005137225 -0.001257196 -0.004377228 0.003166855 -0.001950528 -0.005729097 0.001315367 -0.000231128 -0.002782788 -0.008858569 0.003144973 0.031364291 -0.008585904 0.006195363 -0.000181967 0.005514426 -0.001861475 -0.031192990 -0.013004200 -0.005449615 -0.002362035 0.025379828 -0.005945421 0.006566677 -0.001155717 0.000771835 -0.006368778 -0.029023943 -0.011238008 0.007106826 0.002198343 -0.011866892 -0.000323044 0.002945544 -0.007578825 -0.001585526 0.007021277 0.003476325 0.001456467 -0.007356488 -0.003454508 0.000162805 -0.003137193 0.007691292 0.000704236 -0.002727295 0.007678765 0.001286758 -0.007373704 -0.003463229 0.000261189 0.000471425 -0.006932734 -0.000543778 0.005067035 0.004336996 0.000269450 0.007361557 0.003568893 -0.000032037 0.002865309 -0.007518593 -0.000660611 -0.004754377 0.006285626 0.000016079 -0.008224640 -0.000924789 -0.000779867 -0.003228656 0.007377834 -0.001355495 -0.007319754 -0.003049714 0.000447807 0.002531750 -0.006825481 0.008123270 -0.001214543 0.000468058 0.000661144 0.006699701 0.003026941 0.000190851 0.008432045 -0.001928611 0.000482949 -0.004860337 -0.002053879 0.003569873 0.001454930 0.005347305 -0.005472552 0.001382065 0.002519485 0.000579970 -0.006269807 -0.000928540 0.003156143 0.002718954 0.003400430 0.055573189 0.011977286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.27097317438 -1595.27295383637 -0.001980661988 -1595.27294858600 0.000005250366 -1595.27295803932 -0.000009453317 -1595.27296162686 -0.000003587542 -1595.27313588268 -0.000174255821 -1595.27313541846 0.000000464216 -1595.27313594118 -0.000000522716 -1595.27313618059 -0.000000239412 -1595.27313627003 -0.000000089434 -1595.27313627465 -0.000000004619 -1595.27313627548 -0.000000000831 -1595.27313627554 -0.000000000059 -1595.27313627550 0.000000000035 -1595.27313628 14 1.589179902923e+03 -6.619672983474e+03 2.005046681111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 0.74390 1.22393 0.97506 1.01147 1.10440 0.91414 1.78917 1.79388 1.80214 0.22911 0.22872 0.22797 0.74112 0.80153 0.90870 0.70284 0.82020 0.96809 0.74390 1.22393 0.97507 1.01147 1.10543 0.91318 1.80314 1.80365 1.77838 0.22793 0.22759 0.23018 0.92138 0.93105 0.59998 0.98897 0.98440 0.50959 1.13242 0.85923 0.95332 0.90174 0.97673 1.20238 1.23314 0.14626 0.39638 0.43702 1.13255 0.85913 0.97927 0.85408 1.30382 1.04891 1.01990 0.42973 0.23166 0.34361 1.16096 0.82907 0.96240 1.03288 0.88692 0.92926 0.71217 0.33054 0.21417 0.23425 1.17431 0.81422 0.72373 0.62062 0.85787 0.87954 0.91470 0.04821 0.14329 0.20230 1.17430 0.81424 0.72268 0.62296 0.85330 0.88493 0.91544 0.05544 0.14591 0.18917 1.17431 0.81422 0.72376 0.61891 0.85879 0.88047 0.91250 0.04863 0.14468 0.19547 1.17426 0.81422 0.72452 0.61954 0.85403 0.88758 0.93002 0.05394 0.13052 0.20242 1.17432 0.81424 0.72491 0.61223 0.85874 0.87856 0.91235 0.04060 0.14152 0.19526 1.17445 0.81410 0.74926 0.63005 0.72295 0.88852 0.96090 0.01732 0.11939 0.20540 1.17431 0.81428 0.72448 0.60730 0.85336 0.88094 0.91457 0.05439 0.13841 0.19443 1.17450 0.81375 0.74064 0.53280 0.88668 0.76049 0.87146 0.09164 -0.00685 0.03958 1.17463 0.81389 0.80283 0.24463 0.84172 0.84664 0.74739 0.05090 0.07795 0.15493 1.17426 0.81436 0.72494 0.68450 0.88961 0.89365 0.91562 0.17887 0.18828 0.23136 1.17421 0.81430 0.72414 0.70045 0.86083 0.92175 0.93998 0.14354 0.18098 0.21438 1.17424 0.81426 0.72611 0.70866 0.95657 0.93683 0.81841 0.22901 0.21840 0.09932 0.51354 0.29165 0.51350 0.28864 0.51346 0.29172 0.51320 0.29027 0.51347 0.29570 0.51358 0.29619 0.51190 0.27506 0.51134 0.26606 0.51348 0.29709 0.51346 0.29802 0.51176 0.25213 0.51320 0.25983 0.51412 0.29065 0.51420 0.29068 0.51090 0.27921 0.51133 0.27267 0.51090 0.27881 0.50674 0.25916 0.50634 0.25828 0.50545 0.24492 0.50705 0.24823 0.50614 0.26832 0.50542 0.22920 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 39 40 Cl 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 H 0.013614 0.020800 -0.238605 -0.202648 -0.292629 -0.378786 -0.378381 -0.371731 -0.391041 -0.352722 -0.282345 -0.356480 0.095309 0.244489 -0.695468 -0.674562 -0.681813 0.194811 0.197859 0.194817 0.196527 0.190830 0.190226 0.213043 0.222599 0.189430 0.188513 0.236111 0.226967 0.195233 0.195117 0.209886 0.215999 0.210290 0.234099 0.235384 0.249625 0.244711 0.225540 0.265382 0.00000 7.31548695e-01 -5.19153133e-01 -7.84285813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8594 -1.3196 -1.9935 3.0286 -115.6109 -128.8376 -116.1116 2.9108 8.1181 1.8215 4.5758 -8.6509 4.0751 2.9108 8.1181 1.8215 60.2158 -77.8526 -18.7326 62.9150 -49.6152 -37.9974 29.9505 -29.0359 -13.6766 -1.5779 -14748.1697 -1209.6626 -683.6925 332.0601 163.6808 295.0631 -30.6629 23.3665 -50.8983 -2789.0209 -2557.1791 -308.3952 -8.3652 34.2326 112.7283 0 -1595.2731363 3.269E-9 3.195E-5 3.4019676,-6.4317261,3.0297585,2.1641425,6.0356067,1.3542345 C01 [X(C12H23Cl2N1O2)] 0.7315487 -0.5191531 -0.7842858 @ 0.000021726 0.000015637 0.000007557 0.000033749 -0.000005127 0.000077663 0.000056626 0.000025539 -0.000018379 -0.000013647 -0.000155361 0.000057098 -0.000003391 0.000071823 0.000009487 0.000017262 -0.000007542 -0.000002927 -0.000004004 0.000021341 -0.000016552 -0.000014968 0.000002981 -0.000013172 -0.000011975 0.000014403 -0.000019866 0.000011637 -0.000032124 -0.000001714 0.000013621 0.000034630 -0.000026413 -0.000002507 0.000025552 -0.000012667 -0.000078121 -0.000038679 -0.000043857 -0.000019654 0.000151010 -0.000021887 0.000022696 0.000004418 -0.000004347 -0.000077230 -0.000104606 0.000026511 0.000035928 -0.000021439 -0.000110148 -0.000001637 0.000000916 0.000007929 -0.000004392 0.000005348 0.000002729 -0.000001627 0.000004826 -0.000002001 0.000003938 -0.000011058 0.000008431 0.000000715 -0.000000961 0.000000846 0.000003502 0.000007764 0.000007111 -0.000006219 -0.000014975 0.000011295 0.000005109 -0.000009215 0.000007059 -0.000008228 0.000010564 0.000005382 -0.000000450 0.000008645 0.000001465 0.000006479 -0.000021737 0.000004815 -0.000008072 -0.000021768 0.000019870 -0.000001741 -0.000003489 -0.000000700 0.000004271 -0.000001395 0.000002432 -0.000003562 0.000005622 0.000002361 -0.000005765 0.000005246 -0.000002163 -0.000007512 -0.000000522 0.000000079 0.000013228 0.000012637 0.000017789 0.000032912 0.000019233 -0.000004479 -0.000006218 0.000006687 -0.000012041 0.000001445 -0.000004625 0.000008524 0.000003078 0.000003263 0.000015536 -0.000007002 -0.000003459 0.000011341 261.0398999999998 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000143635 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10454.inp" -scrdir="/scratch/" chk=000143635-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 000143635 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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| 0.000197 0.000067 0.074935 0.025784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.956570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.1732368580 232 524 232 76 76 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 40 40 40 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 0 0 261.0398999999998 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089784 0.000000 4.583635 3.482245 0.000000 5.185625 3.692816 2.328039 0.000000 1.947892 1.939692 2.711111 3.531390 0.000000 8.879672 7.369239 5.005403 6.682230 7.147669 0.000000 8.080702 6.411598 3.831644 5.245096 6.227924 1.545476 0.000000 10.383375 8.708944 6.364415 7.799590 8.611331 1.545309 2.580277 0.000000 6.562745 5.145012 2.433626 4.258037 4.740444 2.572170 1.547306 3.958014 0.000000 11.311716 9.772970 7.585675 9.198309 9.646260 2.580539 3.962939 1.545490 5.152687 0.000000 6.028861 4.449087 1.500338 2.775114 4.110870 3.924625 2.542427 5.122676 1.527105 6.468245 0.000000 12.792533 11.128323 8.926564 10.368568 11.083400 3.964540 5.162744 2.582497 6.502312 1.545949 7.705086 0.000000 2.834532 2.820343 2.427401 2.490491 1.548912 7.394667 6.253923 8.782599 4.835915 9.967851 3.827637 11.336366 0.000000 4.209962 3.085298 1.381939 1.249024 2.456150 6.269329 4.977216 7.551464 3.714805 8.843329 2.451255 10.130608 1.560291 0.000000 13.791444 12.244060 10.161420 11.739245 12.173395 5.156497 6.503550 3.960750 7.728617 2.575966 9.029140 1.544145 12.539054 11.416113 0.000000 3.224263 3.247754 3.756345 2.826551 2.623255 8.735134 7.495608 10.059677 6.171404 11.311214 4.983112 12.631758 1.535091 2.534591 13.884444 0.000000 3.187704 4.190109 2.918579 3.490864 2.447538 7.586663 6.561620 9.003555 5.113911 10.115335 4.317929 11.509918 1.553846 2.528737 12.659336 2.570653 0.000000 8.823672 7.689879 5.105735 6.981609 7.195381 1.109931 2.180687 2.180022 2.786525 2.819722 4.218033 4.255473 7.433954 6.438684 5.284446 8.852777 7.401523 0.000000 8.600231 7.009640 5.124221 6.892147 6.940508 1.109625 2.179060 2.180295 2.808219 2.799311 4.209594 4.249213 7.409504 6.391203 5.263382 8.756812 7.712143 1.775957 0.000000 8.605751 7.070283 4.146609 5.322643 6.745288 2.179965 1.109908 2.797122 2.186448 4.249937 2.792214 5.271340 6.532954 5.191028 6.682516 7.719380 6.707382 2.545689 3.094266 0.000000 8.339510 6.293117 4.141826 5.190699 6.438109 2.178070 1.109895 2.818237 2.187053 4.248530 2.761013 5.287854 6.476339 5.108891 6.681762 7.584032 7.018654 3.094172 2.521248 1.777436 0.000000 10.600714 8.636518 6.556877 7.756586 8.776049 2.180911 2.799336 1.110269 4.250347 2.179437 5.229487 2.815572 8.945799 7.637764 4.249422 10.127435 9.343442 3.095962 2.544907 3.097679 2.580432 0.000000 10.788979 9.208624 6.557857 7.860529 8.988287 2.180610 2.820045 1.110191 4.248407 2.180466 5.256825 2.805931 8.980855 7.696503 4.249814 10.228333 9.101034 2.526690 3.095805 2.579991 3.166843 1.776461 0.000000 6.513061 5.619126 2.637658 4.694769 4.835408 2.827003 2.186363 4.256316 1.106915 5.296674 2.162476 6.695185 4.898500 3.986920 7.832629 6.332919 4.834615 2.586044 3.175690 2.528825 3.102331 4.792287 4.430898 0.000000 6.157474 4.617547 2.654301 4.587469 4.404190 2.799015 2.188830 4.254187 1.106400 5.267467 2.158378 6.686961 4.844381 3.912167 7.803548 6.195521 5.271639 3.092427 2.579101 3.103651 2.557946 4.468034 4.788806 1.778531 0.000000 11.097855 9.500934 7.664812 9.345651 9.495594 2.815424 4.248043 2.180820 5.276188 1.110081 6.642051 2.179419 9.979179 8.927647 2.797200 11.325686 10.214431 3.158942 2.577036 4.781610 4.424307 2.530126 3.096205 5.498546 5.156043 0.000000 11.262553 10.012071 7.655291 9.425800 9.678517 2.805325 4.256104 2.181616 5.264443 1.110297 6.656178 2.179620 9.999278 8.968917 2.806181 11.405909 9.980709 2.588046 3.108948 4.461529 4.787538 3.096150 2.541941 5.174051 5.423809 1.776034 0.000000 6.281429 4.184456 2.123155 2.630416 4.335543 4.271258 2.848356 5.319938 2.202338 6.710029 1.105438 7.861806 4.105859 2.646588 9.223356 5.040603 4.923884 4.803168 4.434668 3.208204 2.613193 5.193483 5.534822 3.103545 2.527499 6.807340 7.065597 0.000000 6.660461 5.294623 2.120462 2.817213 4.801039 4.279970 2.829507 5.305035 2.201905 6.720919 1.106046 7.852507 4.192026 2.771579 9.234939 5.227850 4.473816 4.486540 4.804489 2.625057 3.130326 5.457134 5.204977 2.545369 3.101054 7.063455 6.865317 1.794329 0.000000 12.972826 11.074990 9.063176 10.332505 11.213862 4.251063 5.271404 2.804562 6.682549 2.178552 7.773152 1.109285 11.462552 10.192929 2.181405 12.684616 11.776182 4.787859 4.450688 5.428584 5.161148 2.580878 3.117040 7.045992 6.826573 2.536581 3.093552 7.773904 7.949959 0.000000 13.117884 11.521860 9.062231 10.414600 11.374175 4.249568 5.286284 2.812975 6.679900 2.178476 7.793728 1.109182 11.486821 10.237109 2.182437 12.763888 11.580258 4.435356 4.780883 5.159462 5.485065 3.147114 2.579613 6.801366 7.035792 3.093242 2.529769 8.010125 7.784395 1.774876 0.000000 13.797057 12.479595 10.258360 11.961168 12.244601 5.315844 6.728168 4.287698 7.847923 2.844254 9.208023 2.198695 12.609492 11.558042 1.106516 14.006679 12.597900 5.209736 5.477378 6.859262 7.075981 4.817632 4.481310 7.795600 7.954444 3.158906 2.621805 9.526920 9.382784 3.108276 2.548513 0.000000 14.823118 13.195357 11.092691 12.570589 13.170874 6.097046 7.359039 4.780806 8.660838 3.539653 9.900223 2.204669 13.490336 12.316281 1.105597 14.806424 13.629743 6.271294 6.256624 7.457363 7.465325 4.939981 4.936850 8.797900 8.780037 3.814457 3.822169 10.049578 10.049827 2.528889 2.531597 1.787146 0.000000 13.653791 12.061296 10.254922 11.885270 12.090414 5.313070 6.712562 4.278835 7.846015 2.840982 9.186441 2.197605 12.582861 11.514453 1.106428 13.929688 12.774935 5.510753 5.185634 7.061626 6.822745 4.463149 4.809969 8.007009 7.764516 2.608637 3.169049 9.324001 9.517567 2.547284 3.108225 1.785726 1.787264 0.000000 2.763800 3.678655 4.583600 3.918802 2.898616 9.552410 8.390358 10.930977 6.995927 12.123090 5.917967 13.488087 2.173408 3.497291 14.692238 1.102260 2.807397 9.602466 9.523324 8.647928 8.531998 11.044159 11.128012 7.064772 6.945252 12.099540 12.164786 6.037880 6.197029 13.579606 13.644653 14.772189 15.643359 14.707332 0.000000 4.218925 4.210512 4.062845 2.715726 3.551551 9.001728 7.675538 10.254852 6.446459 11.573884 5.135775 12.837049 2.167948 2.763725 14.145025 1.102589 2.820044 9.106452 9.151226 7.744581 7.776390 10.327248 10.308398 6.577381 6.648359 11.687608 11.662297 5.224833 5.147650 12.892069 12.877726 14.261939 15.031062 14.270725 1.796716 0.000000 3.609809 2.794825 4.030781 2.804097 2.900807 8.828984 7.561121 10.101090 6.322441 11.374099 5.093177 12.657415 2.186577 2.775000 13.928187 1.101880 3.529263 9.077196 8.781114 7.858114 7.491067 10.051664 10.330312 6.662713 6.257102 11.331957 11.570579 4.911150 5.437028 12.617390 12.839965 14.133329 14.827978 13.925892 1.800474 1.780800 0.000000 2.799308 4.589119 3.953679 4.401377 2.809305 8.562665 7.602509 10.009789 6.124535 11.067034 5.390631 12.490167 2.193028 3.494027 13.593920 2.764000 1.101739 8.331981 8.632500 7.778256 8.067495 10.371008 10.132740 5.801160 6.193481 11.126949 10.891776 5.961422 5.575529 12.780687 12.582086 13.497748 14.584898 13.679744 2.549062 3.088382 3.790378 0.000000 4.226859 4.976167 3.199009 3.367643 3.411136 7.759065 6.638471 9.087802 5.316003 10.272563 4.380637 11.599193 2.179574 2.701561 12.807631 2.868836 1.104854 7.561855 8.032674 6.602648 7.111859 9.435147 9.053272 5.009415 5.684075 10.484618 10.131583 5.023547 4.259123 11.869886 11.566555 12.740033 13.736536 13.013452 3.242633 2.675729 3.859140 1.792968 0.000000 3.448692 4.397383 2.646681 3.933944 2.560832 6.836279 5.965009 8.290313 4.488238 9.308581 3.995012 10.737003 2.199872 2.812695 11.821122 3.520373 1.101742 6.550331 6.947779 6.156539 6.545380 8.720709 8.416275 4.047505 4.621327 9.398125 9.102563 4.763150 4.230799 11.071746 10.827267 11.705641 12.814564 11.929105 3.782443 3.847043 4.362659 1.800281 1.792813 0.000000 C12H23Cl2NO2 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 0 0 261.0398999999998 AuxInfo=1/0/N:15,16,17,12,10,8,6,7,9,11,14,13,1,2,5,4,3/E:(2,3)(13,14)/CRV:11.3,16.1/rA:40ClClOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s3s9;s10;s5;s3s4s13;s12;s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7931152 0.0880289 0.0853203 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= 12246 NPrTT= 59077 LenC2= 9327 LenP2D= 28320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.54D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1594.79597027311 -1593.52614357572 1.269826697388 -1594.85785233597 -1.331708760254 -1595.22178678729 -0.363934451317 -1595.20438051577 0.017406271521 -1595.25871323603 -0.054332720259 -1595.27225179797 -0.013538561940 -1595.27290976849 -0.000657970520 -1595.27306785172 -0.000158083230 -1595.27308667482 -0.000018823105 -1595.27314188778 -0.000055212960 -1595.27310429403 0.000037593749 -1595.27314350650 -0.000039212466 -1595.27314535759 -0.000001851087 -1595.27314538773 -0.000000030146 -1595.27314543003 -0.000000042294 -1595.27314543575 -0.000000005725 -1595.27314543594 -0.000000000183 -1595.27314543596 -0.000000000021 -1595.27314544 19 1.589179671985e+03 -6.619672302429e+03 2.005046248149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606319. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.55D+02 5.18D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.22D+02 3.10D+00. 120 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.29D-01 1.10D-01. 119 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.00D-03 3.85D-03. 57 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.71D-07 5.55D-05. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.37D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.51D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.340 -11.026 157.900 -10.949 2.681 152.551 294.485 -40.062 295.566 -31.842 20.480 311.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2287.700S 2017-07-19T09:41:58.000+02:00 -100.71579 -100.71495 -18.82046 -18.77847 -14.12693 -10.04600 -9.98768 -9.96289 -9.91141 -9.90418 -9.90120 -9.90006 -9.89364 -9.88998 -9.88889 -9.88751 -9.87978 -9.19302 -9.19218 -7.02078 -7.01990 -7.00493 -7.00404 -7.00401 -7.00334 -1.02567 -0.94775 -0.87457 -0.75481 -0.74262 -0.73895 -0.71777 -0.68579 -0.66401 -0.64577 -0.64086 -0.60068 -0.56550 -0.53840 -0.52357 -0.51243 -0.49932 -0.46430 -0.45397 -0.43744 -0.42899 -0.42025 -0.40781 -0.39988 -0.39235 -0.38415 -0.37902 -0.37724 -0.36585 -0.35966 -0.35420 -0.34960 -0.34560 -0.33025 -0.32656 -0.32209 -0.32145 -0.31449 -0.30665 -0.29761 -0.29669 -0.28656 -0.28286 -0.28186 -0.27476 -0.27363 -0.27041 -0.26745 -0.26372 -0.24346 -0.23369 -0.14917 -0.10797 -0.06189 0.03446 0.07311 0.07905 0.08506 0.08852 0.09381 0.10070 0.10558 0.11311 0.11751 0.12220 0.12993 0.13375 0.14679 0.14910 0.15625 0.15680 0.15756 0.16267 0.16993 0.17396 0.17500 0.17779 0.18384 0.18715 0.19123 0.19426 0.19782 0.20634 0.21240 0.21534 0.22619 0.23048 0.23344 0.23816 0.24189 0.24744 0.25756 0.26131 0.26940 0.27846 0.28666 0.29577 0.29835 0.30382 0.30508 0.31438 0.31561 0.32049 0.33365 0.34810 0.35883 0.36533 0.36670 0.37709 0.38649 0.39835 0.41459 0.43355 0.44205 0.44789 0.45081 0.47616 0.47797 0.48564 0.48854 0.49521 0.51702 0.52060 0.52592 0.53481 0.54559 0.55455 0.56387 0.58125 0.60268 0.61659 0.64027 0.68403 0.69721 0.70980 0.72005 0.74663 0.75444 0.78614 0.79311 0.83477 0.84856 0.85235 0.87534 0.89232 0.91612 0.92249 0.95169 0.95473 0.96217 0.97582 0.97675 0.98668 0.99998 1.01024 1.01418 1.02892 1.04370 1.05725 1.08361 1.09072 1.10039 1.11149 1.12820 1.13637 1.14494 1.15548 1.15777 1.16015 1.16680 1.18514 1.21800 1.23121 1.24624 1.26597 1.29763 1.30948 1.35945 1.41675 1.52474 1.65407 1.76142 5.84765 5.87576 5.87940 5.90889 5.92416 5.92678 8.56556 8.64330 22.39796 22.47256 22.52915 22.56582 22.57386 22.60903 22.61802 22.63894 22.64121 22.66134 22.67462 22.68464 31.35018 41.49602 41.54298 217.42309 217.50402 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 39 40 Cl 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 H 0.013607 0.020741 -0.238575 -0.202615 -0.292643 -0.378790 -0.378329 -0.371701 -0.391180 -0.352689 -0.282272 -0.356535 0.095522 0.244380 -0.695406 -0.674677 -0.681850 0.194802 0.197857 0.194806 0.196510 0.190813 0.190224 0.213067 0.222631 0.189428 0.188489 0.236091 0.226972 0.195235 0.195128 0.209871 0.215993 0.210283 0.234114 0.235407 0.249651 0.244703 0.225543 0.265395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C C C C 0.013607 0.020741 -0.238575 -0.202615 -0.292643 0.013869 0.012987 0.009336 0.044518 0.025227 0.180791 0.033829 0.095522 0.244380 -0.059259 0.044495 0.053791 0.00000 -7.59066523e-01 6.35472154e-01 -6.63134620e-01 2.15339742e+02 -1.10258240e+01 1.57899517e+02 -1.09487417e+01 2.68071747e+00 1.52551410e+02 -9.9065 -4.2570 -0.0024 -0.0020 0.0010 1.4008 11.7036 26.6269 31.8216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1795 26.6064 31.6752 38.8152 59.6821 63.6486 69.3735 86.0934 97.8551 116.9444 133.6348 140.0475 147.9794 168.9991 185.4844 189.9638 207.3677 227.5693 228.0790 240.8526 252.1596 269.0642 295.4928 322.4649 327.3005 363.4454 409.0776 426.2594 467.1084 498.6298 557.3071 606.4422 630.1034 706.2364 720.7000 729.2654 739.1840 751.6695 791.6695 812.8766 855.5007 876.1072 890.3353 930.3884 934.9823 948.3807 994.6336 1003.1249 1009.0554 1021.6053 1046.6524 1076.5612 1079.6309 1087.2262 1115.6487 1126.2562 1139.0227 1149.9559 1183.4409 1188.1643 1220.4588 1224.2253 1231.0308 1257.7240 1264.6447 1278.2066 1282.7787 1291.2649 1293.7310 1303.3197 1336.3509 1353.9751 1357.3335 1371.1284 1376.9212 1388.7077 1396.4962 1450.6082 1458.8556 1461.8770 1462.3971 1466.1244 1467.6900 1468.3266 1473.6500 1476.6338 1479.2763 1480.3494 1486.7043 1489.9048 1631.1163 2950.8180 2953.2023 2956.2339 2963.5531 2969.0792 2971.6661 2985.9933 2993.5060 2994.6679 3001.0673 3003.3500 3006.0071 3011.6346 3023.1210 3037.9717 3050.6412 3068.3316 3070.7649 3079.9382 3100.9211 3113.6067 3120.6467 3125.2817 3.9865 5.0685 3.2197 2.1926 4.9806 6.5731 3.3532 1.9941 2.6232 3.1084 2.2008 2.1707 3.8234 1.5012 3.7453 2.3566 4.8489 1.3531 1.6730 1.7765 2.8283 5.1557 3.7007 3.3362 4.2311 3.8763 3.8909 3.2795 3.4861 3.9773 8.4410 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