Gaussian 09 GINC-KIMIK2160 CBGUSER 000155453 EM64L-G09RevD.01 31-Aug-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 315.0673999999998 0 1 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17594.inp" -scrdir="/scratch/" chk=000155453.chk nprocshared=12 mem=21GB #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 000155453 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 35 35 16 16 16 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 11 11 11 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 19 20 10 12 13 9 10 12 12 13 15 10 11 14 22 13 23 24 16 25 26 27 28 29 17 18 30 31 32 20 33 19 34 21 21 35 1.7211 1.7212 1.2326 1.2252 1.2244 1.4417 1.4059 1.4333 1.4005 1.3848 1.4318 1.5057 1.5297 1.5231 1.0894 1.5031 1.0931 1.0932 1.5234 1.0971 1.0972 1.0951 1.0961 1.095 1.3969 1.397 1.0948 1.0935 1.0949 1.395 1.0862 1.3949 1.0863 1.3949 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 12 12 13 10 10 10 11 11 14 6 6 6 13 13 23 3 3 6 8 8 8 16 16 25 4 4 6 5 5 7 8 8 8 27 27 28 7 7 17 11 11 11 30 30 31 15 15 20 15 15 19 1 1 18 2 2 17 19 19 20 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 12 12 13 15 15 11 14 22 14 22 22 13 23 24 23 24 24 6 8 8 16 25 26 25 26 26 6 7 7 7 9 9 27 28 29 28 29 29 17 18 18 30 31 32 31 32 32 20 33 33 19 34 34 18 21 21 17 21 21 20 35 35 119.0116 110.5783 130.4098 110.637 124.6819 124.6802 110.4692 107.8435 111.723 111.2793 105.3057 110.2562 103.1309 109.9692 109.9253 111.2677 111.2714 111.0066 123.8406 120.3589 115.8004 112.6234 110.9931 109.1952 108.9558 108.4134 106.4403 125.1404 127.8696 106.9234 129.7927 121.4666 108.7152 110.7419 111.3441 111.6246 107.9004 107.7744 107.275 120.1205 120.1792 119.7003 110.9489 112.3181 109.8538 108.3009 107.7955 107.4566 120.1463 121.2117 118.6088 120.1558 121.1725 118.6364 119.9862 120.0179 119.9959 120.0013 119.9981 120.0007 120.001 120.0011 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 15 15 12 12 15 15 12 12 13 13 11 11 14 14 22 22 10 10 10 14 14 14 22 22 22 10 10 10 11 11 11 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 7 7 18 18 7 7 17 17 15 15 33 33 15 15 34 34 1 1 18 18 2 2 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 13 23 24 13 23 24 3 8 3 8 4 7 4 7 4 6 4 6 5 9 5 9 17 18 17 18 3 6 3 6 3 6 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 20 33 20 33 19 34 19 34 2 21 2 21 1 21 1 21 20 35 20 35 19 35 19 35 -179.0488 62.1969 -60.3106 1.1077 -117.6467 119.8458 0.1865 -179.6859 179.9942 0.1218 175.9329 -1.2913 -3.8874 178.8884 -176.1994 0.9251 3.4547 -179.4208 -178.3873 -0.2373 1.9586 -179.8913 -149.6147 30.378 29.9917 -150.0157 -29.4163 150.4609 92.3939 -87.729 -146.2894 33.5878 -62.0564 60.4132 177.4507 178.183 -59.3474 57.6901 58.724 -178.8065 -61.7689 179.2646 -60.6789 59.1806 -59.4282 60.6282 -179.5122 57.0391 177.0956 -63.0448 177.7992 -0.5343 -64.3538 117.3127 60.0019 -118.3316 -56.4509 64.9226 -175.54 179.9409 -58.6856 60.8518 64.4901 -174.1363 -54.599 179.9896 2.1132 -0.0031 -177.8795 -179.9932 2.1957 -0.0005 -177.8116 179.994 0.0057 -2.0747 177.937 -179.9592 0.0014 -2.093 177.8676 179.9618 -0.0284 0.0012 -179.9889 -179.9931 -0.0029 -0.0048 179.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 210 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 10983 LenP2D= 34449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.09D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00388 0.00458 0.00492 0.00884 0.01048 0.01266 0.01296 0.01474 0.01527 0.01677 0.01971 0.02118 0.02135 0.02148 0.02153 0.02155 0.02156 0.02157 0.02175 0.02674 0.03410 0.03615 0.04440 0.04798 0.04883 0.05205 0.05475 0.05533 0.05617 0.05808 0.05821 0.07211 0.08455 0.08870 0.09685 0.12341 0.15113 0.15937 0.15985 0.16000 0.16003 0.16018 0.16027 0.16031 0.16044 0.16962 0.17735 0.18146 0.22198 0.23500 0.23524 0.23910 0.24705 0.24783 0.24953 0.24999 0.25000 0.25006 0.25111 0.26203 0.27658 0.29550 0.30214 0.30388 0.31358 0.32295 0.33461 0.33863 0.34047 0.34145 0.34187 0.34225 0.34256 0.34321 0.34392 0.34448 0.34484 0.34657 0.34900 0.35113 0.35368 0.36296 0.37941 0.38557 0.40362 0.42373 0.42536 0.42619 0.43741 0.46219 0.46327 0.46477 0.48403 0.48467 0.52899 0.88057 0.92846 0.92965 RFO step: Lambda=-3.80924305D-07. 1 2 3 0.00220681 0.00000244 0.00000000 0.00000142 0.00000102 0.00000102 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 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 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 3.43580 3.43450 2.38118 2.36118 2.36057 2.79005 2.70780 2.67265 2.72829 2.69292 2.71940 2.88717 2.92670 2.94583 2.08770 2.87999 2.08535 2.08542 2.91747 2.09000 2.09320 2.08644 2.08839 2.08571 2.67927 2.67908 2.09118 2.08794 2.08806 2.65522 2.06055 2.65502 2.06029 2.66075 2.66082 2.06372 2.07418 1.94950 2.25920 1.94565 2.15578 2.18176 1.92875 1.88811 1.90366 1.94743 1.91722 1.87737 1.81324 1.94632 1.94951 1.94334 1.93869 1.87402 2.03564 2.16762 2.07932 1.98204 1.90472 1.87482 1.91416 1.91418 1.87034 2.23756 2.19021 1.85540 2.21326 2.20898 1.86094 1.90570 1.93273 1.95197 1.88981 1.87890 1.90296 2.07928 2.09481 2.10900 1.94278 1.93752 1.93463 1.89109 1.88014 1.87517 2.06362 2.11387 2.10552 2.06280 2.11465 2.10553 2.06956 2.06714 2.14647 2.07013 2.06756 2.14548 2.03898 2.12195 2.12226 3.10998 1.01497 -1.08210 -0.00762 -2.10262 2.08349 0.00643 3.11254 3.11915 -0.05792 3.14129 0.00367 0.02691 -3.11071 -3.13551 0.00225 0.00662 -3.13881 3.13771 -0.00694 -0.00443 3.13411 -2.57381 0.58253 0.56839 -2.55846 -0.47436 2.70558 1.66231 -1.44093 -2.58371 0.59623 -1.16713 0.97415 2.99632 3.01450 -1.12741 0.89476 0.93412 3.07540 -1.18562 -3.12567 -1.04640 1.07991 -1.00045 1.07882 -3.07806 1.10342 -3.10049 -0.97418 -3.13607 0.00857 -1.03904 2.10560 1.04868 -2.08987 -1.00072 1.10745 -3.09308 -3.13680 -1.02862 1.05403 1.09688 -3.07813 -0.99548 -3.12657 -0.00466 0.00016 3.12207 3.13325 -0.03003 0.00665 3.12655 3.14132 -0.00567 0.01931 -3.12768 3.14010 -0.00857 0.02008 -3.12860 3.13791 -0.00299 0.00339 -3.13752 3.14017 -0.00211 0.00396 -3.13832 0.00003 0.00003 0.00021 0.00003 0.00003 -0.00002 0.00000 -0.00015 0.00001 0.00004 0.00003 -0.00005 -0.00004 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 0.00005 -0.00009 -0.00002 -0.00005 0.00007 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00010 -0.00001 -0.00009 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 0.00006 -0.00003 -0.00004 0.00005 -0.00004 0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00016 -0.00005 -0.00008 -0.00006 -0.00006 0.00015 -0.00007 -0.00009 -0.00003 -0.00013 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00006 0.00008 -0.00004 0.00008 -0.00004 -0.00031 0.00002 0.00011 0.00009 -0.00004 0.00014 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00003 0.00015 -0.00007 -0.00004 -0.00024 0.00016 0.00015 -0.00010 0.00007 -0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00013 0.00007 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00006 0.00007 -0.00013 0.00003 0.00007 0.00002 -0.00009 0.00001 -0.00005 0.00009 -0.00002 -0.00007 0.00010 -0.00004 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00029 0.00028 0.00025 -0.00001 -0.00002 -0.00005 -0.00015 0.00044 0.00021 0.00080 0.00089 -0.00035 0.00055 -0.00070 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0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00201 -0.00234 -0.00236 0.00020 -0.00014 -0.00016 -0.00024 -0.00098 -0.00288 -0.00362 0.00176 -0.00123 0.00425 0.00127 -0.00101 0.00187 -0.00092 0.00195 0.00049 -0.00175 0.00040 -0.00183 -0.00002 -0.00042 0.00007 -0.00032 0.00217 0.00297 0.00246 0.00326 0.00217 0.00297 -0.00015 -0.00022 -0.00025 -0.00040 -0.00046 -0.00049 -0.00038 -0.00044 -0.00047 0.00015 0.00005 0.00019 0.00047 0.00037 0.00051 0.00055 0.00046 0.00060 -0.00131 0.00093 -0.00108 0.00116 -0.00109 0.00114 -0.00039 -0.00037 -0.00035 -0.00028 -0.00026 -0.00024 -0.00032 -0.00030 -0.00027 -0.00024 -0.00024 0.00016 0.00015 0.00019 0.00006 -0.00021 -0.00034 0.00004 0.00003 0.00004 0.00003 0.00007 0.00009 0.00019 0.00021 0.00011 -0.00004 0.00009 -0.00007 -0.00016 0.00000 -0.00015 0.00001 3.43585 3.43455 2.38122 2.36121 2.36062 2.79004 2.70802 2.67242 2.72835 2.69299 2.71940 2.88718 2.92660 2.94590 2.08775 2.87999 2.08530 2.08545 2.91746 2.08995 2.09323 2.08645 2.08837 2.08567 2.67927 2.67905 2.09114 2.08791 2.08804 2.65522 2.06050 2.65499 2.06029 2.66074 2.66080 2.06369 2.07424 1.94960 2.25899 1.94563 2.15553 2.18202 1.92892 1.88814 1.90335 1.94756 1.91729 1.87725 1.81322 1.94642 1.94945 1.94359 1.93843 1.87401 2.03573 2.16785 2.07899 1.98212 1.90461 1.87482 1.91413 1.91421 1.87037 2.23756 2.19024 1.85539 2.21332 2.20897 1.86089 1.90566 1.93285 1.95196 1.88970 1.87889 1.90300 2.07943 2.09460 2.10906 1.94271 1.93751 1.93459 1.89115 1.88017 1.87522 2.06356 2.11391 2.10555 2.06276 2.11465 2.10556 2.06955 2.06714 2.14648 2.07011 2.06755 2.14551 2.03897 2.12195 2.12227 3.10798 1.01263 -1.08446 -0.00742 -2.10277 2.08333 0.00619 3.11157 3.11627 -0.06154 -3.14014 0.00244 0.03116 -3.10944 -3.13652 0.00412 0.00569 -3.13685 3.13820 -0.00869 -0.00402 3.13228 -2.57383 0.58211 0.56846 -2.55878 -0.47219 2.70855 1.66478 -1.43767 -2.58154 0.59920 -1.16729 0.97393 2.99607 3.01410 -1.12787 0.89427 0.93374 3.07496 -1.18609 -3.12553 -1.04635 1.08010 -0.99999 1.07919 -3.07755 1.10397 -3.10003 -0.97359 -3.13738 0.00949 -1.04012 2.10675 1.04759 -2.08873 -1.00112 1.10708 -3.09343 -3.13708 -1.02888 1.05379 1.09656 -3.07843 -0.99576 -3.12681 -0.00490 0.00032 3.12222 3.13343 -0.02997 0.00644 3.12621 3.14135 -0.00564 0.01935 -3.12764 3.14016 -0.00849 0.02027 -3.12838 3.13802 -0.00304 0.00348 -3.13758 3.14001 -0.00211 0.00381 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000031 0.008755 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.299640e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 11 11 11 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 19 20 10 12 13 9 10 12 12 13 15 10 11 14 22 13 23 24 16 25 26 27 28 29 17 18 30 31 32 20 33 19 34 21 21 35 1.8181 1.8175 1.2601 1.2495 1.2492 1.4764 1.4329 1.4143 1.4437 1.425 1.439 1.5278 1.5487 1.5589 1.1048 1.524 1.1035 1.1036 1.5439 1.106 1.1077 1.1041 1.1051 1.1037 1.4178 1.4177 1.1066 1.1049 1.105 1.4051 1.0904 1.405 1.0903 1.408 1.408 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-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 9 9 10 12 12 13 10 10 10 11 11 14 6 6 6 13 13 23 3 3 6 8 8 8 16 16 25 4 4 6 5 5 7 8 8 8 27 27 28 7 7 17 11 11 11 30 30 31 15 15 20 15 15 19 1 1 18 2 2 17 19 19 20 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 12 12 13 15 15 11 14 22 14 22 22 13 23 24 23 24 24 6 8 8 16 25 26 25 26 26 6 7 7 7 9 9 27 28 29 28 29 29 17 18 18 30 31 32 31 32 32 20 33 33 19 34 34 18 21 21 17 21 21 20 35 35 118.8417 111.6984 129.4426 111.4773 123.5172 125.0055 110.5091 108.1808 109.0716 111.5793 109.8487 107.5654 103.891 111.516 111.6985 111.345 111.0789 107.3734 116.6338 124.1957 119.1364 113.5625 109.1324 107.4194 109.6732 109.6743 107.1628 128.2028 125.49 106.3068 126.8104 126.5652 106.6241 109.1885 110.7374 111.8396 108.2782 107.6529 109.0315 119.1339 120.0241 120.8365 111.3133 111.012 110.846 108.3512 107.7241 107.4396 118.2368 121.1161 120.6374 118.1895 121.1607 120.638 118.577 118.4385 122.9834 118.6099 118.4625 122.9268 116.8249 121.5786 121.5965 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 15 15 12 12 15 15 12 12 13 13 11 11 14 14 22 22 10 10 10 14 14 14 22 22 22 10 10 10 11 11 11 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 7 7 18 18 7 7 17 17 15 15 33 33 15 15 34 34 1 1 18 18 2 2 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 13 23 24 13 23 24 3 8 3 8 4 7 4 7 4 6 4 6 5 9 5 9 17 18 17 18 3 6 3 6 3 6 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 20 33 20 33 19 34 19 34 2 21 2 21 1 21 1 21 20 35 20 35 19 35 19 178.1889 58.1537 -61.9995 -0.4363 -120.4715 119.3753 0.3685 178.3356 178.7143 -3.3186 -180.0174 0.2101 1.542 -178.2305 -179.6515 0.129 0.3791 -179.8405 179.7775 -0.3975 -0.2536 179.5714 -147.4682 33.3763 32.5665 -146.589 -27.1789 155.0181 95.2436 -82.5593 -148.0357 34.1614 -66.8719 55.8147 171.6763 172.7179 -64.5956 51.266 53.521 176.2075 -67.9309 -179.0878 -59.9542 61.8741 -57.3218 61.8118 -176.3599 63.2214 -177.645 -55.8166 -179.6836 0.4908 -59.5326 120.6418 60.0848 -119.7408 -57.3372 63.4523 -177.2205 -179.7252 -58.9357 60.3915 62.8464 -176.3641 -57.0369 -179.1393 -0.2671 0.0091 178.8813 179.5218 -1.7208 0.3809 179.1383 179.9841 -0.3248 1.1063 -179.2026 179.9144 -0.4912 1.1503 -179.2554 179.789 -0.1716 0.1942 -179.7664 179.9185 -0.1209 0.2269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.0673999999998 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397270 0.000000 9.071181 9.558552 0.000000 5.026335 6.821817 4.275503 0.000000 6.849798 5.041452 5.178872 4.638486 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97453 1.00961 1.09107 0.92335 1.80280 1.78442 1.80153 0.22679 0.22819 0.22745 0.93006 0.69721 0.90755 0.92560 0.55060 0.93425 0.74382 1.22403 0.97454 1.00960 1.09125 0.92342 1.79267 1.79567 1.80038 0.22755 0.22734 0.22753 0.80184 0.83971 0.89318 0.71629 0.78191 0.91065 1.13248 0.85917 0.97377 0.85501 1.17282 1.20452 1.01663 0.31789 0.31769 0.35478 1.13247 0.85917 0.97444 0.84894 1.31174 1.05273 1.03765 0.40056 0.21145 0.35588 1.13249 0.85917 0.97692 0.84330 1.25596 1.12719 1.01106 0.33978 0.27242 0.34366 1.15918 0.83096 0.82421 0.69905 0.97881 0.97279 1.15304 0.10957 0.07544 0.42415 1.15912 0.83098 0.82455 0.72131 0.98258 1.00546 1.13995 0.14815 0.07726 0.42625 1.17421 0.81403 0.72690 0.56809 0.92301 0.85662 0.89666 0.04703 0.06858 0.06829 1.17417 0.81415 0.73789 0.64643 0.89088 0.82822 0.98736 0.08999 0.06317 0.26657 1.17452 0.81396 0.79347 0.25469 0.82890 0.93673 0.72980 0.05680 0.05800 0.15002 1.17425 0.81421 0.72420 0.62040 0.87687 0.91644 0.88352 0.13769 0.15182 0.09191 1.17440 0.81432 0.79431 0.09059 0.84778 0.87764 0.79958 0.15024 0.05203 0.13853 1.17443 0.81405 0.79291 0.21191 0.93011 0.84918 0.75351 0.09432 0.10525 0.13618 1.17421 0.81426 0.72677 0.69554 0.93491 0.91430 0.87832 0.23064 0.21324 0.14772 1.17430 0.81410 0.76439 0.25218 0.81074 0.94275 0.85297 -0.11576 -0.20692 0.13867 1.17420 0.81434 0.72484 0.68099 0.92377 0.92094 0.88339 0.22658 0.21545 0.15233 1.17427 0.81400 0.74881 0.53387 0.89897 0.95638 0.80033 -0.01729 0.21433 0.20264 1.17427 0.81399 0.74898 0.53664 0.92999 0.91938 0.80610 0.05707 0.12082 0.22116 1.17434 0.81396 0.74954 0.62574 0.95414 0.81249 0.84078 0.00757 -0.05544 0.22265 1.17434 0.81395 0.74910 0.62942 0.88122 0.89453 0.83130 -0.02483 -0.01763 0.21631 1.17432 0.81401 0.75019 0.51970 0.94556 0.89459 0.80188 0.15818 -0.02392 0.18061 0.51527 0.20930 0.50816 0.19791 0.50764 0.19635 0.51524 0.26204 0.51814 0.27659 0.51350 0.25369 0.51263 0.25745 0.51608 0.25797 0.51561 0.27925 0.51538 0.24394 0.51518 0.26361 0.50901 0.18918 0.50940 0.19318 0.51086 0.20948 0.1353 -1.1035 -0.1812 1.1265 -143.9253 -145.3423 -135.4245 -1.8584 -0.0172 -4.3687 -2.3613 -3.7782 6.1395 -1.8584 -0.0172 -4.3687 82.4505 31.7704 22.4793 64.8120 -37.7559 -9.9661 56.0327 18.1235 -4.2192 -0.7745 -9798.8331 -2417.6459 -663.7448 -149.9060 -90.9062 -28.4219 39.7783 -25.9829 93.9937 -2052.6162 -1749.1853 -500.0004 21.7297 1.0846 -10.5950 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 0 315.0673999999998 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548559 0.000000 9.145032 9.573154 0.000000 5.059069 6.891903 4.328923 0.000000 6.922798 5.079049 5.189179 4.724874 0.000000 6.957770 7.445948 2.293426 2.397343 3.579808 0.000000 5.251005 5.239146 4.534849 2.395873 2.392543 2.287209 0.000000 7.896622 9.530269 2.466979 2.974847 6.130241 2.553290 4.477372 0.000000 7.518918 7.062393 2.715141 3.606754 2.480186 1.476430 2.365596 3.905144 0.000000 8.002489 8.837960 1.260068 3.100013 4.891663 1.432905 3.696323 1.527824 2.504823 0.000000 9.327413 10.839213 2.867288 4.401735 7.350909 3.824183 5.875724 1.548741 4.998370 2.528018 0.000000 5.592018 6.503804 3.648285 1.249483 3.576835 1.414308 1.443747 3.085625 2.392521 2.574579 4.522152 0.000000 6.501264 5.584938 4.188227 3.568271 1.249158 2.362817 1.425033 4.900650 1.524028 3.727608 6.161745 2.371007 0.000000 7.640828 9.997536 3.312605 3.312615 6.627853 3.261010 4.913650 1.558869 4.548988 2.500113 2.569934 3.579953 5.424824 0.000000 4.095145 4.095335 5.949991 2.969387 3.004321 3.672173 1.439042 5.605990 3.765905 5.035985 7.035258 2.539629 2.540537 5.919128 0.000000 9.860618 10.775060 3.310790 4.890449 7.486906 4.235833 6.156532 2.587223 5.245380 3.123440 1.543856 4.928265 6.367060 3.959425 7.293989 0.000000 4.626393 2.779034 6.887182 4.270520 2.948467 4.700222 2.463265 6.808584 4.459280 6.100903 8.162933 3.749759 3.023770 7.255266 1.417811 8.241509 0.000000 2.779098 4.626816 6.623720 2.918009 4.302806 4.355372 2.474342 5.806754 4.778870 5.565432 7.287397 3.027319 3.749348 5.845417 1.417709 7.718139 2.465917 0.000000 1.818145 4.075862 8.019271 4.195068 5.235344 5.741742 3.744279 7.139152 6.085502 6.957068 8.596156 4.405101 4.914244 7.143389 2.421921 8.978099 2.808249 1.404974 0.000000 4.076299 1.817458 8.233151 5.204046 4.223448 6.001370 3.737653 7.955773 5.844542 7.382181 9.332776 4.917569 4.400240 8.307273 2.422699 9.423290 1.405081 2.809358 2.398829 0.000000 2.779627 2.779380 8.771435 5.218182 5.248341 6.481222 4.280999 8.141728 6.576847 7.793727 9.566053 5.227104 5.222400 8.302096 2.842042 9.792211 2.471365 2.471904 1.408010 1.408044 0.000000 7.190552 8.934683 3.281345 2.292756 6.085547 2.680267 4.156982 1.104761 4.127586 2.158187 2.186547 2.732443 4.843040 2.165654 5.103159 2.791163 6.295184 5.210673 6.469467 7.350882 7.467818 0.000000 8.368752 7.389075 2.700821 4.307186 2.854019 2.143060 3.129887 4.261197 1.103519 2.808327 5.083613 3.150958 2.182820 5.170524 4.468808 5.037451 4.949050 5.599376 6.858440 6.353860 7.223336 4.495563 0.000000 8.023836 7.725696 2.748614 4.302916 2.852924 2.145337 3.121261 4.265758 1.103555 2.837672 5.313899 3.145691 2.179508 4.635083 4.456469 5.759376 5.170465 5.366992 6.670277 6.516096 7.204736 4.706788 1.778440 0.000000 10.059879 11.456676 2.615769 5.141613 7.580843 4.151983 6.361312 2.178208 5.127947 2.728495 1.105980 5.082416 6.446951 2.840174 7.619134 2.180904 8.738217 7.938191 9.291834 9.967635 10.256129 3.092849 5.175529 5.234252 0.000000 9.462579 11.458989 3.915728 4.782790 8.237079 4.668003 6.568932 2.157004 5.947383 3.463066 1.107676 5.152167 7.016864 2.705851 7.612607 2.182183 8.805186 7.680837 8.928468 9.889599 9.985178 2.541369 6.117269 6.257041 1.781332 0.000000 7.833745 10.652224 4.269574 3.814076 7.610383 4.234681 5.735188 2.186437 5.589999 3.460322 2.783297 4.360852 6.391760 1.104098 6.602809 4.189462 7.966634 6.349920 7.556077 8.923851 8.785953 2.508551 6.184326 5.729763 3.177207 2.457179 0.000000 8.475459 10.676602 3.163312 4.238288 6.910523 3.671291 5.496817 2.207119 4.731406 2.750027 2.843488 4.274931 5.773613 1.105126 6.603199 4.315978 7.908293 6.618334 7.942797 9.017807 9.076302 3.093150 5.320253 4.575553 2.667555 3.062702 1.790448 0.000000 6.681565 9.229761 3.737789 2.750397 6.067027 3.040140 4.260483 2.219991 4.278777 2.781769 3.537736 3.045677 4.898222 1.103710 5.136985 4.789664 6.516404 4.943980 6.220149 7.498379 7.415714 2.499924 5.085131 4.356795 3.859272 3.721352 1.782216 1.798601 0.000000 9.325726 10.294568 3.998239 4.540994 7.500166 4.360606 5.972162 2.842280 5.463171 3.519465 2.202269 4.757213 6.371915 4.247634 6.955525 1.106605 7.866423 7.312539 8.485218 8.958512 9.273392 2.594761 5.292301 6.138688 3.109594 2.558703 4.366391 4.840685 4.941709 0.000000 9.983980 10.356292 2.760545 4.969671 6.828348 3.854516 5.801880 2.884350 4.607403 2.838133 2.197167 4.737408 5.794450 4.348934 7.022992 1.104890 7.854383 7.639047 8.924364 9.107657 9.625461 3.175472 4.218853 5.131718 2.527230 3.106235 4.816368 4.604772 5.070757 1.793113 0.000000 10.895624 11.824165 4.113262 5.964071 8.514997 5.301792 7.255946 3.541755 6.246698 4.120280 2.195113 6.031652 7.421082 4.756475 8.394566 1.104954 9.323110 8.808183 10.055431 10.501021 10.871065 3.801120 5.962227 6.699826 2.534075 2.513602 4.847659 4.990650 5.684298 1.786054 1.781428 0.000000 5.716630 2.906442 6.732582 4.782926 2.385071 4.717834 2.701342 7.003170 4.192526 6.108917 8.267461 4.044083 2.760466 7.597601 2.190202 8.219308 1.090395 3.458150 3.898509 2.173645 3.453419 6.575770 4.484233 4.916768 8.776033 9.013570 8.392207 8.172398 6.953197 7.906334 7.697841 9.274272 0.000000 2.905991 5.716933 6.245246 2.361673 4.813762 4.087730 2.720159 5.153898 4.779340 5.119588 6.651300 2.765357 4.046364 4.997676 2.190469 7.248378 3.458361 1.090260 2.173443 3.899487 3.453642 4.582603 5.679869 5.285879 7.299279 6.945000 5.418836 5.797529 4.053705 6.881250 7.290500 8.319422 4.367953 0.000000 2.923163 2.923631 9.858690 6.212735 6.241815 7.567117 5.373065 9.163843 7.663129 8.867479 10.580446 6.295885 6.290554 9.286504 3.934115 10.797306 3.461160 3.461372 2.187590 2.187808 1.092073 8.454775 8.297570 8.277715 11.295727 10.956190 9.715634 10.078313 8.383140 10.234359 10.657946 11.866137 4.354759 4.354477 0.000000 0.4250502 0.1230910 0.1033065 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= 235 235 236 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 10902 LenP2D= 34075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.56D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 235 235 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1795.33201587351 -1794.80816055623 0.523855317281 -1795.65873140507 -0.850570848840 -1795.88607133762 -0.227339932552 -1795.91338421586 -0.027312878234 -1795.92356093065 -0.010176714794 -1795.92450216181 -0.000941231156 -1795.92460211942 -0.000099957614 -1795.92461573381 -0.000013614388 -1795.92466993633 -0.000054202521 -1795.92466871687 0.000001219456 -1795.92467055182 -0.000001834942 -1795.92467056750 -0.000000015682 -1795.92467067603 -0.000000108534 -1795.92467068123 -0.000000005199 -1795.92467068171 -0.000000000485 -1795.92467068178 -0.000000000064 -1795.92467068178 0.000000000000 -1795.92467068 18 1.790684521544e+03 -8.028196354316e+03 2.542003846763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532917605. IVT= 216740 IEndB= 216740 NGot= 2818572288 MDV= 2293945244 LenX= 2293945244 LenY= 2293880287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32181278e-02 -4.34169506e-01 -7.12785254e-02 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 17 17 8 8 8 7 7 6 6 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 -0.009101719 -0.039448054 0.009357744 -0.029712261 0.025331730 -0.013463205 0.011040410 0.040185012 0.012505673 -0.009360241 -0.034553214 -0.006312707 -0.035641714 0.027070373 0.004622933 -0.005277712 -0.001167870 0.001806943 -0.018919192 -0.004327401 -0.001474455 0.012396299 -0.007792711 -0.008326145 0.004316348 -0.001686289 0.000926108 -0.010215544 -0.042624318 -0.017521541 0.007975578 0.003356427 0.000594974 0.032713651 0.009602135 -0.002028572 0.023072966 0.014134187 0.007124178 -0.003728176 -0.006600058 0.009611510 0.002964339 -0.002560034 -0.000841570 0.003205147 0.000043233 -0.005082312 0.001509510 0.019269754 -0.009288666 0.010381877 -0.014396283 0.010961958 0.008716434 0.034664239 -0.008739687 0.026602353 -0.021985956 0.012752054 -0.018687119 -0.006704684 -0.002043780 -0.010390908 -0.002524084 -0.000460243 0.001757434 0.009170141 -0.000371848 0.000763159 0.008640608 0.003896968 0.002701178 0.002372501 0.005107516 -0.000721607 -0.007670590 0.001122038 0.001008220 -0.005604258 -0.001194414 0.005323482 0.002958571 0.002640476 -0.006349724 -0.002126094 0.002942555 -0.005282340 -0.002535626 -0.005842265 -0.000862920 0.006481876 0.001667523 0.005432590 0.000240325 -0.004740550 0.002170623 0.004123696 0.001487739 0.004472033 -0.001791932 -0.000923140 -0.004272453 -0.001545352 -0.000473792 0.042624318 0.013310521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1795.95045297590 -1795.95049558585 -0.000042609958 -1795.95049405321 0.000001532647 -1795.95049606695 -0.000002013748 -1795.95049610530 -0.000000038349 -1795.95049612436 -0.000000019054 -1795.95049612613 -0.000000001769 -1795.95049612618 -0.000000000050 -1795.95049612624 -0.000000000066 -1795.95049613 9 1.789268551491e+03 -7.962228312565e+03 2.510006642384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532917605. IVT= 216740 IEndB= 216740 NGot= 2818572288 MDV= 2293945244 LenX= 2293945244 LenY= 2293880287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720527 -100.720104 -18.794487 -18.793647 -18.777130 -14.102519 -14.091309 -10.084462 -10.057577 -10.039600 -9.996973 -9.993939 -9.993784 -9.985838 -9.947388 -9.944279 -9.943996 -9.928324 -9.903425 -9.901510 -9.886498 -9.199501 -9.199076 -7.025480 -7.025065 -7.011447 -7.011028 -7.011022 -7.010591 -1.033114 -1.003227 -0.990905 -0.937935 -0.888264 -0.841819 -0.807297 -0.774608 -0.751371 -0.724155 -0.707045 -0.694189 -0.670778 -0.653795 -0.620376 -0.593385 -0.577229 -0.560247 -0.551922 -0.510486 -0.501158 -0.494871 -0.483111 -0.465885 -0.461391 -0.444874 -0.422019 -0.418552 -0.416710 -0.413890 -0.411216 -0.401014 -0.396552 -0.390423 -0.387976 -0.378982 -0.374534 -0.373111 -0.358982 -0.353672 -0.340018 -0.331764 -0.329026 -0.318134 -0.304677 -0.301131 -0.296776 -0.289048 -0.282725 -0.278531 -0.274927 -0.269690 -0.253210 -0.242413 -0.240546 -0.239303 -0.103708 -0.092485 -0.069849 -0.059479 -0.050900 -0.019078 -0.005967 0.046732 0.054726 0.064743 0.082799 0.084334 0.091565 0.098759 0.108207 0.115795 0.127247 0.129082 0.129743 0.135372 0.139139 0.145426 0.152199 0.156241 0.162713 0.163858 0.168700 0.177399 0.178447 0.184698 0.193078 0.197287 0.204604 0.207614 0.215364 0.232703 0.235782 0.246066 0.247808 0.256123 0.261226 0.263852 0.266978 0.278605 0.282903 0.293299 0.295486 0.296946 0.310289 0.319404 0.323338 0.335228 0.336238 0.344792 0.346901 0.350324 0.359072 0.363688 0.374053 0.377766 0.387019 0.388899 0.396421 0.408142 0.412271 0.423592 0.424608 0.435286 0.452549 0.466387 0.467951 0.480363 0.486851 0.493614 0.498199 0.513275 0.521011 0.524353 0.548883 0.560192 0.564880 0.587764 0.600584 0.605505 0.613992 0.627146 0.649365 0.655288 0.658996 0.671731 0.681836 0.686001 0.688531 0.718444 0.746795 0.756632 0.757745 0.762828 0.790520 0.800911 0.818315 0.831927 0.846131 0.875779 0.876959 0.887508 0.902136 0.915255 0.930131 0.936394 0.955577 0.966664 0.984165 0.988708 1.004633 1.024024 1.034145 1.043885 1.053481 1.066544 1.086692 1.099697 1.113023 1.123365 1.129063 1.143378 1.153363 1.202633 1.225188 1.243172 1.256050 1.292707 1.344884 1.372663 1.401091 1.418643 1.489226 1.648459 1.667600 1.705352 5.854206 5.864375 5.883241 5.891460 5.896691 5.902678 8.761810 8.844626 22.239369 22.341941 22.390869 22.405244 22.489757 22.517231 22.541863 22.558561 22.613677 22.624438 22.645112 22.658206 22.666926 22.744822 31.445143 31.490289 41.505459 41.511251 41.538254 217.657250 217.756274 137.016865 137.016864 29.116569 29.116737 29.116709 22.044115 22.044025 15.958501 15.956516 15.957212 15.956992 15.956172 15.956163 15.955406 15.953833 15.953239 15.953419 15.957061 15.956749 15.958218 15.957494 21.398156 21.398156 20.478858 20.478842 20.497717 20.497824 20.497720 20.497849 2.233604 2.615589 2.541094 2.333888 2.096510 1.893585 2.555481 2.298180 1.557237 1.897721 1.857669 2.063609 1.493523 1.708467 1.739518 1.570100 1.703862 1.848136 1.454069 1.671949 1.647463 1.164011 1.294269 1.376162 1.395564 1.555040 1.950754 2.100528 1.511260 1.425792 1.657874 2.114438 1.991155 1.311555 1.309269 1.310107 1.219050 1.571160 1.833718 1.462111 1.442455 1.202233 1.746527 1.790819 1.294363 1.218635 1.330565 2.406781 2.398379 2.205389 2.235026 2.103400 2.422288 1.720394 2.326453 1.851511 2.225892 1.787833 1.618742 1.997004 2.744253 2.383968 2.698432 1.891486 1.786536 1.847809 1.459748 1.259080 1.620316 1.930887 2.185764 1.249403 1.427622 1.378472 1.427303 1.592126 1.283516 1.645290 1.351153 1.219463 1.327976 1.562721 1.525339 1.191702 1.316261 1.584224 1.748494 1.319829 1.343462 1.336448 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16.560375 16.524441 34.838173 34.896217 57.406171 57.397347 57.408607 57.404787 57.404380 57.406439 57.407283 57.389285 57.401072 57.396115 57.390155 57.399451 57.376906 57.384422 80.071876 80.074574 105.844058 105.845246 105.842530 561.882079 561.990805 1.789268551491D+03 PT4235.500S 2017-08-31T19:59:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O N N C C 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 0.017135 0.018613 -0.204743 -0.185031 -0.161952 -0.227190 -0.315620 -0.143413 -0.498829 0.203113 -0.391324 0.260574 0.138152 -0.729899 0.572589 -0.716834 -0.326296 -0.328395 -0.145786 -0.147724 -0.215113 0.275434 0.293926 0.296017 0.222718 0.205273 0.232810 0.229918 0.225947 0.205136 0.240679 0.221211 0.301813 0.297428 0.279663 0.00000 -14.10252 -14.09131 -10.08446 -10.05758 -10.03960 -9.99697 -9.99394 -9.99378 -9.98584 -9.94739 -9.94428 -9.94400 -9.92832 -9.90342 -9.90151 -9.88650 -9.19950 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01009 1.09093 0.92961 1.80241 1.78366 1.80131 0.22719 0.22878 0.22781 0.92048 0.68058 0.90084 0.94511 0.59706 0.94945 0.74384 1.22401 0.97477 1.01008 1.09111 0.92969 1.79216 1.79523 1.79998 0.22804 0.22781 0.22791 0.78958 0.82861 0.88390 0.75191 0.81316 0.92411 1.13253 0.85914 0.97497 0.86885 1.21521 1.15092 1.00752 0.36107 0.29661 0.36238 1.13252 0.85914 0.97627 0.86018 1.30680 1.03026 1.04453 0.41161 0.21887 0.36879 1.13255 0.85912 0.98000 0.85636 1.21799 1.13467 1.01857 0.33068 0.29458 0.35433 1.15923 0.83094 0.82534 0.72081 0.97390 0.96439 1.14333 0.11022 0.09130 0.41648 1.15922 0.83095 0.82277 0.75845 0.96688 0.98804 1.12839 0.16146 0.11132 0.43620 1.17430 0.81406 0.72527 0.59683 0.91270 0.83419 0.88830 0.05342 0.06635 0.07889 1.17424 0.81418 0.73502 0.66944 0.87919 0.81354 0.97987 0.09003 0.06651 0.25048 1.17465 0.81393 0.79708 0.29526 0.80608 0.92272 0.71690 0.03804 0.03938 0.15607 1.17430 0.81425 0.72322 0.63964 0.85932 0.91909 0.87716 0.12500 0.15046 0.08866 1.17447 0.81434 0.79479 0.11758 0.83859 0.86799 0.78827 0.14913 0.04062 0.14539 1.17454 0.81407 0.79302 0.24317 0.91585 0.82814 0.73858 0.07642 0.09936 0.14500 1.17425 0.81429 0.72509 0.71126 0.93405 0.90205 0.86592 0.23316 0.20096 0.14716 1.17436 0.81413 0.76427 0.29619 0.80656 0.92999 0.84182 -0.10156 -0.18872 0.13970 1.17425 0.81437 0.72361 0.69272 0.92012 0.91535 0.87026 0.23015 0.21634 0.14711 1.17432 0.81402 0.75063 0.54680 0.88826 0.95265 0.79521 -0.00888 0.20634 0.20280 1.17432 0.81402 0.75087 0.54723 0.92475 0.91029 0.80125 0.05162 0.12512 0.21990 1.17449 0.81395 0.74876 0.66033 0.94020 0.76919 0.82877 -0.04645 -0.03162 0.21518 1.17448 0.81395 0.74844 0.66328 0.85372 0.86778 0.81670 -0.04374 -0.03129 0.21242 1.17435 0.81405 0.75175 0.53695 0.94458 0.88253 0.80036 0.15903 0.00491 0.18260 0.50855 0.22220 0.50169 0.20389 0.50192 0.20357 0.51072 0.26657 0.51328 0.28784 0.50955 0.26045 0.50892 0.26555 0.51085 0.25469 0.51049 0.28206 0.51068 0.25521 0.51063 0.26873 0.50502 0.18910 0.50511 0.19179 0.50619 0.20664 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 Cl Cl O O O N N C C 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 -0.037911 -0.035898 -0.229186 -0.208966 -0.178843 -0.235935 -0.363672 -0.144312 -0.472504 0.239898 -0.371088 0.268828 0.171848 -0.708194 0.523285 -0.704278 -0.322159 -0.319359 -0.072807 -0.075748 -0.251116 0.269251 0.294418 0.294515 0.222715 0.198880 0.229998 0.225530 0.234463 0.207448 0.234111 0.220641 0.305880 0.303094 0.287173 0.00000 7.16656653e-01 -3.98479126e-01 -2.13873719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8216 -1.0128 -0.0544 2.0849 -143.8532 -146.5174 -136.1021 -2.6751 -0.1202 -3.5446 -1.6956 -4.3599 6.0555 -2.6751 -0.1202 -3.5446 135.1474 34.6099 20.9607 79.2134 -44.2735 -8.7944 65.5759 17.3365 -4.2048 -2.2667 -10099.5404 -2509.3177 -710.8894 -124.2900 -85.9239 -25.0726 57.3720 -10.3987 112.3713 -2147.7133 -1815.6970 -522.6296 38.6468 15.1949 -4.0964 0 -1795.9504961 6.486E-9 5.92E-5 -1.2606338,-3.241455,4.5020888,-1.988877,-0.0893329,-2.6353006 C01 [X(C14H14Cl2N2O3)] 0.7166567 -0.3984791 -0.0213874 @ -0.000009043 -0.000022452 0.000007656 -0.000020791 0.000024071 -0.000018788 0.000166354 0.000133372 0.000011736 0.000033228 -0.000056849 0.000096840 -0.000011199 0.000014688 0.000061572 -0.000161213 -0.000098843 0.000116724 -0.000005586 0.000000870 0.000085675 0.000041304 0.000047482 -0.000020003 -0.000061480 -0.000002830 0.000078914 -0.000149384 -0.000159398 -0.000049214 -0.000001240 -0.000002479 -0.000049029 0.000104576 0.000139028 -0.000260688 0.000117263 0.000032381 -0.000144265 0.000003319 -0.000005539 0.000032512 -0.000106196 -0.000056397 0.000022469 0.000005545 0.000029968 -0.000005156 0.000013737 0.000039540 -0.000023178 0.000036653 -0.000001681 0.000010958 0.000006787 0.000068430 -0.000030200 0.000045709 -0.000065084 0.000022494 -0.000005390 0.000010389 0.000002150 -0.000004064 0.000019299 0.000005902 -0.000007020 -0.000011865 0.000004725 0.000016684 -0.000011412 -0.000019638 -0.000047856 -0.000006814 -0.000001480 -0.000000943 -0.000004494 0.000012687 -0.000017114 0.000006706 0.000006432 -0.000019753 -0.000020334 -0.000014732 0.000016685 -0.000002340 0.000005769 0.000021306 0.000011233 0.000034095 0.000006436 -0.000027962 0.000005084 -0.000021861 -0.000015893 0.000019854 -0.000002409 -0.000025841 0.000015832 -0.000007727 0.000010848 -0.000020953 0.000024683 0.000010201 -0.000002754 315.0673999999998 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000155453 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0673999999998 0 1 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19080.inp" -scrdir="/scratch/" chk=000155453-Freq.chk nprocshared=12 mem=21GB #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 000155453 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 35 35 16 16 16 14 14 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000074 0.062977 0.020624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.511803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.0026464354 254 584 254 85 85 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 35 35 35 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 0 315.0673999999998 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548559 0.000000 9.145032 9.573154 0.000000 5.059069 6.891903 4.328922 0.000000 6.922798 5.079049 5.189179 4.724873 0.000000 6.957769 7.445948 2.293426 2.397343 3.579808 0.000000 5.251005 5.239147 4.534848 2.395873 2.392543 2.287209 0.000000 7.896622 9.530269 2.466978 2.974846 6.130241 2.553289 4.477372 0.000000 7.518918 7.062394 2.715140 3.606754 2.480187 1.476430 2.365596 3.905143 0.000000 8.002488 8.837960 1.260068 3.100012 4.891663 1.432904 3.696323 1.527824 2.504823 0.000000 9.327413 10.839213 2.867288 4.401735 7.350909 3.824183 5.875724 1.548741 4.998370 2.528018 0.000000 5.592017 6.503804 3.648285 1.249482 3.576835 1.414308 1.443747 3.085625 2.392521 2.574579 4.522153 0.000000 6.501264 5.584938 4.188227 3.568271 1.249157 2.362817 1.425032 4.900650 1.524028 3.727608 6.161746 2.371007 0.000000 7.640828 9.997537 3.312605 3.312615 6.627853 3.261010 4.913650 1.558869 4.548988 2.500113 2.569933 3.579954 5.424824 0.000000 4.095145 4.095335 5.949990 2.969387 3.004321 3.672173 1.439042 5.605989 3.765905 5.035984 7.035258 2.539628 2.540537 5.919128 0.000000 9.860618 10.775060 3.310789 4.890450 7.486906 4.235833 6.156533 2.587223 5.245380 3.123441 1.543856 4.928266 6.367061 3.959425 7.293990 0.000000 4.626393 2.779034 6.887182 4.270520 2.948467 4.700222 2.463265 6.808583 4.459280 6.100902 8.162933 3.749759 3.023770 7.255267 1.417812 8.241509 0.000000 2.779098 4.626815 6.623720 2.918009 4.302806 4.355372 2.474342 5.806754 4.778870 5.565431 7.287397 3.027318 3.749347 5.845418 1.417709 7.718140 2.465917 0.000000 1.818145 4.075861 8.019271 4.195069 5.235344 5.741742 3.744279 7.139152 6.085502 6.957068 8.596156 4.405101 4.914244 7.143389 2.421921 8.978100 2.808250 1.404974 0.000000 4.076299 1.817458 8.233151 5.204046 4.223448 6.001370 3.737653 7.955773 5.844542 7.382180 9.332776 4.917568 4.400240 8.307273 2.422700 9.423290 1.405081 2.809358 2.398828 0.000000 2.779628 2.779379 8.771435 5.218183 5.248341 6.481222 4.280999 8.141728 6.576847 7.793727 9.566053 5.227104 5.222400 8.302096 2.842043 9.792212 2.471365 2.471904 1.408010 1.408043 0.000000 7.190552 8.934684 3.281344 2.292756 6.085547 2.680267 4.156982 1.104760 4.127585 2.158186 2.186546 2.732444 4.843040 2.165654 5.103159 2.791163 6.295185 5.210674 6.469468 7.350882 7.467818 0.000000 8.368752 7.389075 2.700821 4.307186 2.854019 2.143061 3.129887 4.261197 1.103519 2.808328 5.083613 3.150959 2.182820 5.170525 4.468807 5.037451 4.949050 5.599376 6.858441 6.353860 7.223337 4.495563 0.000000 8.023836 7.725696 2.748614 4.302915 2.852925 2.145337 3.121261 4.265758 1.103555 2.837671 5.313899 3.145691 2.179509 4.635083 4.456468 5.759376 5.170465 5.366992 6.670277 6.516096 7.204737 4.706788 1.778441 0.000000 10.059879 11.456676 2.615769 5.141613 7.580843 4.151982 6.361312 2.178208 5.127947 2.728495 1.105980 5.082416 6.446952 2.840174 7.619133 2.180904 8.738218 7.938191 9.291834 9.967635 10.256130 3.092849 5.175529 5.234252 0.000000 9.462579 11.458990 3.915728 4.782790 8.237079 4.668002 6.568932 2.157005 5.947382 3.463067 1.107676 5.152167 7.016865 2.705851 7.612607 2.182183 8.805186 7.680838 8.928468 9.889599 9.985178 2.541370 6.117269 6.257041 1.781332 0.000000 7.833745 10.652224 4.269574 3.814076 7.610383 4.234681 5.735189 2.186438 5.589999 3.460322 2.783297 4.360852 6.391761 1.104098 6.602809 4.189462 7.966635 6.349921 7.556078 8.923851 8.785954 2.508551 6.184327 5.729763 3.177207 2.457179 0.000000 8.475459 10.676603 3.163312 4.238288 6.910523 3.671292 5.496817 2.207119 4.731406 2.750027 2.843488 4.274931 5.773613 1.105127 6.603199 4.315978 7.908293 6.618334 7.942798 9.017808 9.076303 3.093151 5.320254 4.575553 2.667555 3.062702 1.790448 0.000000 6.681564 9.229760 3.737788 2.750397 6.067026 3.040140 4.260483 2.219991 4.278776 2.781768 3.537736 3.045676 4.898222 1.103710 5.136984 4.789664 6.516404 4.943980 6.220149 7.498378 7.415714 2.499925 5.085131 4.356795 3.859272 3.721352 1.782216 1.798601 0.000000 9.325725 10.294568 3.998239 4.540994 7.500166 4.360606 5.972162 2.842279 5.463171 3.519465 2.202270 4.757214 6.371915 4.247634 6.955525 1.106606 7.866423 7.312539 8.485218 8.958512 9.273392 2.594760 5.292302 6.138688 3.109595 2.558703 4.366391 4.840686 4.941709 0.000000 9.983979 10.356292 2.760545 4.969671 6.828348 3.854516 5.801880 2.884350 4.607403 2.838134 2.197167 4.737408 5.794450 4.348934 7.022991 1.104890 7.854383 7.639046 8.924364 9.107657 9.625461 3.175471 4.218853 5.131719 2.527230 3.106235 4.816368 4.604772 5.070757 1.793113 0.000000 10.895623 11.824165 4.113261 5.964070 8.514997 5.301791 7.255946 3.541755 6.246697 4.120280 2.195113 6.031652 7.421081 4.756475 8.394566 1.104953 9.323109 8.808183 10.055431 10.501020 10.871065 3.801120 5.962227 6.699826 2.534074 2.513602 4.847659 4.990650 5.684298 1.786053 1.781427 0.000000 5.716630 2.906442 6.732582 4.782926 2.385071 4.717833 2.701341 7.003169 4.192526 6.108916 8.267460 4.044083 2.760465 7.597601 2.190202 8.219308 1.090394 3.458149 3.898508 2.173645 3.453419 6.575770 4.484233 4.916768 8.776033 9.013570 8.392207 8.172398 6.953196 7.906334 7.697840 9.274271 0.000000 2.905991 5.716933 6.245246 2.361672 4.813761 4.087729 2.720159 5.153898 4.779340 5.119587 6.651299 2.765357 4.046364 4.997676 2.190469 7.248378 3.458361 1.090261 2.173443 3.899487 3.453643 4.582603 5.679869 5.285879 7.299279 6.945000 5.418837 5.797530 4.053704 6.881250 7.290499 8.319421 4.367952 0.000000 2.923163 2.923631 9.858690 6.212735 6.241815 7.567117 5.373066 9.163843 7.663129 8.867479 10.580446 6.295885 6.290554 9.286504 3.934116 10.797307 3.461160 3.461372 2.187590 2.187808 1.092074 8.454775 8.297570 8.277715 11.295728 10.956191 9.715635 10.078314 8.383140 10.234360 10.657946 11.866137 4.354759 4.354478 0.000000 C14H14Cl2N2O3 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 0 315.0673999999998 AuxInfo=1/0/N:16,14,11,21,17,18,9,8,20,19,15,13,10,12,2,1,6,7,5,3,4/E:(5,6)(9,10)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35ClClO1O1O1NNCCC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s8;s8;s4s6s7;s5s7s9;s8;s7;s11;s15;s15;s1s18;s2s17;s19s20;s8;s9;s9;s11;s11;s14;s14;s14;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250502 0.1230910 0.1033065 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= 13203 NPrTT= 66184 LenC2= 10902 LenP2D= 34075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.56D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 236 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1795.38455900257 -1794.71176260961 0.672796392956 -1795.52825138164 -0.816488772029 -1795.92684337026 -0.398591988623 -1795.94185876349 -0.015015393227 -1795.94925918856 -0.007400425073 -1795.95020907629 -0.000949887733 -1795.95043277290 -0.000223696600 -1795.95046061476 -0.000027841862 -1795.95046407987 -0.000003465116 -1795.95052586563 -0.000061785757 -1795.95052577245 0.000000093183 -1795.95052596950 -0.000000197054 -1795.95052635790 -0.000000388403 -1795.95052638360 -0.000000025702 -1795.95052638420 -0.000000000597 -1795.95052638459 -0.000000000390 -1795.95052638458 0.000000000011 -1795.95052638452 0.000000000056 -1795.95052638 19 1.789268397388e+03 -7.962228095000e+03 2.510006524792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532918021. IVT= 217156 IEndB= 217156 NGot= 2818572288 MDV= 2293944828 LenX= 2293944828 LenY= 2293879871 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711448. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.33D+02 9.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.00D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.77D-01 1.53D-01. 105 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.22D-03 3.30D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.72D-07 5.41D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.04D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 6.51D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.904 -0.381 214.573 -11.762 -2.112 113.602 420.966 -9.644 451.049 -36.199 13.296 184.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.100S 2017-08-31T20:03:45.000+02:00 -100.72052 -100.72011 -18.79449 -18.79365 -18.77714 -14.10251 -14.09131 -10.08446 -10.05758 -10.03961 -9.99697 -9.99394 -9.99378 -9.98584 -9.94739 -9.94428 -9.94399 -9.92833 -9.90343 -9.90152 -9.88650 -9.19950 -9.19908 -7.02547 -7.02507 -7.01144 -7.01103 -7.01102 -7.01059 -1.03312 -1.00323 -0.99091 -0.93794 -0.88826 -0.84182 -0.80730 -0.77461 -0.75137 -0.72416 -0.70705 -0.69419 -0.67078 -0.65380 -0.62038 -0.59339 -0.57723 -0.56025 -0.55192 -0.51049 -0.50116 -0.49487 -0.48311 -0.46588 -0.46139 -0.44487 -0.42202 -0.41855 -0.41671 -0.41389 -0.41122 -0.40102 -0.39655 -0.39043 -0.38798 -0.37898 -0.37454 -0.37311 -0.35898 -0.35367 -0.34002 -0.33177 -0.32903 -0.31813 -0.30468 -0.30113 -0.29678 -0.28905 -0.28272 -0.27853 -0.27493 -0.26969 -0.25322 -0.24241 -0.24055 -0.23930 -0.10371 -0.09249 -0.06985 -0.05948 -0.05090 -0.01908 -0.00597 0.04673 0.05472 0.06474 0.08280 0.08433 0.09155 0.09876 0.10820 0.11580 0.12725 0.12908 0.12974 0.13536 0.13915 0.14543 0.15219 0.15625 0.16272 0.16385 0.16868 0.17739 0.17845 0.18470 0.19309 0.19728 0.20460 0.20761 0.21534 0.23271 0.23579 0.24607 0.24780 0.25612 0.26120 0.26385 0.26695 0.27861 0.28290 0.29331 0.29548 0.29692 0.31027 0.31939 0.32333 0.33524 0.33625 0.34480 0.34692 0.35033 0.35907 0.36370 0.37405 0.37776 0.38701 0.38887 0.39641 0.40816 0.41228 0.42365 0.42461 0.43525 0.45257 0.46639 0.46796 0.48034 0.48683 0.49361 0.49819 0.51326 0.52098 0.52434 0.54888 0.56019 0.56486 0.58778 0.60059 0.60551 0.61398 0.62714 0.64936 0.65526 0.65899 0.67174 0.68184 0.68600 0.68855 0.71844 0.74681 0.75661 0.75775 0.76283 0.79053 0.80091 0.81834 0.83191 0.84613 0.87578 0.87698 0.88750 0.90214 0.91526 0.93013 0.93640 0.95559 0.96666 0.98418 0.98873 1.00466 1.02401 1.03413 1.04388 1.05347 1.06653 1.08671 1.09969 1.11303 1.12335 1.12905 1.14336 1.15336 1.20264 1.22519 1.24318 1.25604 1.29271 1.34488 1.37266 1.40111 1.41864 1.48923 1.64844 1.66758 1.70535 5.85424 5.86441 5.88326 5.89147 5.89670 5.90269 8.76182 8.84464 22.23937 22.34194 22.39087 22.40524 22.48976 22.51723 22.54186 22.55856 22.61367 22.62444 22.64511 22.65821 22.66692 22.74482 31.44514 31.49029 41.50545 41.51125 41.53825 217.65725 217.75628 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 Cl Cl O O O N N C C 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 -0.037912 -0.035915 -0.229166 -0.208974 -0.178762 -0.236000 -0.363536 -0.144345 -0.472544 0.239884 -0.371132 0.268793 0.171673 -0.708238 0.523202 -0.704188 -0.322097 -0.319296 -0.072792 -0.075745 -0.251085 0.269296 0.294441 0.294527 0.222744 0.198895 0.230004 0.225529 0.234469 0.207439 0.234104 0.220623 0.305866 0.303074 0.287162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O N N C C C C C C C C C C C C C C -0.037912 -0.035915 -0.229166 -0.208974 -0.178762 -0.236000 -0.363536 0.124951 0.116424 0.239884 0.050508 0.268793 0.171673 -0.018236 0.523202 -0.042022 -0.016231 -0.016221 -0.072792 -0.075745 0.036077 0.00000 7.15219902e-01 3.95410587e-01 7.09893474e-02 2.66904089e+02 -3.81178947e-01 2.14572981e+02 -1.17624145e+01 -2.11244942e+00 1.13602181e+02 -4.0807 -1.7558 0.0013 0.0014 0.0021 7.4779 16.4856 30.7445 41.2480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3963 30.6785 41.2460 58.0526 62.9907 101.6188 115.0029 126.5170 130.7233 155.8892 165.6608 177.3340 198.4641 204.2805 219.9793 231.4409 253.9898 267.9969 273.6310 300.4151 311.2403 354.1942 383.4193 403.6789 413.1898 426.0553 451.4102 491.9255 510.9542 539.3907 587.7431 601.8118 640.5185 662.4764 678.2828 709.9124 722.4432 733.6833 759.1124 792.2266 824.0998 859.6314 864.1616 871.3664 876.1633 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