Gaussian 09 GINC-KIMIK2073 CBGUSER 000131475 EM64L-G09RevD.01 16-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 249.61159999999984 0 1 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25555.inp" -scrdir="/scratch/" chk=000131475.chk nprocshared=4 mem=3GB #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 000131475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 5 12 6 7 8 9 12 33 18 38 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 15 16 34 17 35 18 36 18 37 1.7044 1.2282 1.4626 1.4624 1.4624 1.4375 1.39 1.0141 1.4105 1.0144 1.5216 1.0983 1.0955 1.5193 1.0973 1.0949 1.5193 1.0972 1.0926 1.0919 1.0957 1.0962 1.0954 1.0944 1.0961 1.0956 1.0944 1.4856 1.3796 1.3796 1.3949 1.0859 1.3948 1.0848 1.3949 1.0851 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 12 1 1 18 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 4 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 2 2 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 12 33 33 18 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 13 13 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 110.4495 110.4563 110.4571 122.6712 116.4333 120.7141 120.777 122.0618 117.161 110.3362 111.3899 111.4968 110.2314 106.1487 107.0635 111.1837 111.9844 110.6002 109.582 105.6515 107.5847 111.1833 112.1491 111.5156 109.9287 103.9338 107.7702 111.2253 105.7062 107.1145 113.3181 110.8841 108.2686 109.451 111.8836 112.5458 107.1941 106.3443 109.1364 109.603 111.8009 112.4804 107.2727 106.4371 108.9777 124.6361 119.2422 116.1119 118.8736 118.8793 122.247 118.869 121.988 119.1422 118.8794 123.4034 117.681 120.0051 116.6744 123.3205 120.0027 119.303 120.6925 120.0109 119.9922 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 33 33 33 9 9 33 33 1 1 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 2 2 4 4 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 6 25 26 6 25 26 2 13 2 13 16 17 16 17 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 5 17 5 17 5 16 5 16 -178.3973 58.8336 -60.7021 59.1089 -63.6602 176.8041 57.5068 -65.4556 174.5571 -179.9999 57.0377 -62.9496 -177.5058 58.9607 -62.0147 60.0048 -63.5287 175.4959 90.0051 -33.3843 -148.6809 -85.1265 151.4841 36.1875 -0.0058 -178.8508 174.923 -3.9221 -0.074 -179.9949 -179.9346 0.1445 178.7823 -62.2941 59.699 -57.7732 61.1504 -176.8565 57.8396 176.7632 -61.2437 166.2162 47.5505 -75.7657 -69.4514 171.8829 48.5668 46.1861 -72.4796 164.2043 167.075 48.2641 -74.7315 -68.1329 173.0562 50.0606 46.9819 -71.829 165.1755 -25.8571 154.0843 153.0539 -27.0048 179.9459 -0.376 0.0067 179.6848 -179.9442 -2.1882 -0.0049 177.7511 -0.0041 179.9324 -179.6915 0.245 0.0006 179.5139 -177.884 1.6293 -179.9209 0.0 0.147 -179.9321 179.9227 0.0018 0.4162 -179.5047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 9540 LenP2D= 30109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00364 0.00476 0.00529 0.00546 0.00689 0.00857 0.00963 0.01139 0.01453 0.01842 0.01924 0.01964 0.02116 0.02157 0.02177 0.02233 0.02276 0.02303 0.02392 0.02500 0.03630 0.04262 0.04332 0.04408 0.04775 0.05116 0.05508 0.05574 0.05584 0.05598 0.05681 0.05716 0.05735 0.05780 0.09033 0.09561 0.09648 0.09735 0.12678 0.12712 0.12969 0.13170 0.14039 0.15297 0.15740 0.15888 0.15977 0.15994 0.16003 0.16006 0.16020 0.16025 0.16053 0.16609 0.18518 0.19716 0.20465 0.21210 0.21974 0.22045 0.22088 0.22628 0.22818 0.23442 0.23859 0.24526 0.24728 0.25443 0.26114 0.28834 0.30480 0.31041 0.31424 0.33728 0.33972 0.34007 0.34113 0.34125 0.34172 0.34178 0.34192 0.34273 0.34290 0.34335 0.34480 0.34615 0.34873 0.35054 0.35284 0.35338 0.35418 0.35693 0.36908 0.40354 0.41121 0.42466 0.43456 0.44070 0.45294 0.45782 0.46373 0.47221 0.47503 0.48129 0.50296 0.51962 0.88521 RFO step: Lambda=-1.07544643D-07. 1 2 0.00085327 0.00000069 0.00000065 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.61493 2.40923 2.80037 2.80880 2.81848 2.78330 2.62124 1.92759 2.68083 1.95602 2.93258 2.10720 2.08966 2.91164 2.11652 2.08882 2.91054 2.11460 2.08912 2.08396 2.08634 2.09039 2.08619 2.08941 2.09019 2.08619 2.08887 2.84474 2.68790 2.68149 2.64883 2.06859 2.66164 2.07202 2.68898 2.06732 2.69169 2.07292 1.98853 1.95700 1.97533 2.10990 2.07410 2.08938 1.99835 1.79621 1.97610 1.92657 1.95893 1.90771 1.89276 1.90742 1.86907 1.97124 1.94701 1.87678 1.91618 1.89193 1.85581 1.97112 1.93585 1.88215 1.91735 1.90211 1.85069 1.97041 1.87250 1.91338 1.90271 1.91463 1.88806 1.92895 1.92068 1.95332 1.89852 1.87639 1.88431 1.92673 1.92189 1.95465 1.89759 1.87848 1.88281 2.12065 2.12164 2.04089 2.05001 2.16114 2.07145 2.11550 2.05528 2.11241 2.10651 2.11002 2.06456 2.09098 2.11095 2.08122 2.09489 2.09419 2.09410 2.11127 2.08168 2.08530 -2.53685 1.63262 -0.43839 1.47406 -0.63965 -2.71067 1.29142 -0.87679 -2.90522 -2.72863 1.38634 -0.64209 -2.64823 1.47391 -0.54545 1.35592 -0.80513 -2.82449 1.50473 -0.59184 -2.63825 -1.48638 2.70023 0.65383 -0.00241 3.13969 2.98740 -0.15369 0.94249 -2.30635 2.99441 -0.25443 -2.95914 -0.87998 1.18454 -0.80649 1.27267 -2.94600 1.22541 -2.97861 -0.91410 3.11501 1.01779 -1.07740 -0.98317 -3.08039 1.10761 1.03723 -1.06000 3.12800 3.11812 1.02270 -1.07228 -0.99388 -3.08929 1.09892 1.02677 -1.06864 3.11956 -0.31014 2.79400 2.83094 -0.34810 -3.14004 0.00323 0.03702 -3.10290 -3.10862 -0.03788 -0.00491 3.06583 -0.01964 3.12961 3.12023 -0.01371 -0.04394 3.10005 -3.11649 0.02750 3.00452 -0.02961 -0.14460 3.10446 -2.97478 0.06119 0.16442 -3.08280 0.00009 -0.00002 -0.00004 -0.00006 -0.00009 0.00000 -0.00002 0.00001 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00009 -0.00002 -0.00004 -0.00002 -0.00004 -0.00007 0.00012 -0.00009 0.00010 -0.00001 0.00004 -0.00008 0.00004 -0.00004 0.00017 -0.00012 -0.00002 -0.00008 0.00009 0.00007 -0.00002 -0.00005 -0.00003 0.00007 -0.00007 -0.00006 -0.00020 -0.00019 -0.00013 -0.00027 -0.00026 0.00001 -0.00002 0.00000 0.00018 0.00014 0.00017 -0.00006 -0.00002 0.00005 -0.00024 -0.00020 -0.00013 0.00002 -0.00014 -0.00006 0.00007 -0.00009 -0.00001 0.00011 0.00009 0.00003 0.00001 0.00179 0.00153 0.00052 0.00026 0.00012 0.00020 0.00015 0.00026 0.00035 0.00029 0.00012 0.00021 0.00016 0.00000 -0.00001 -0.00005 0.00007 0.00007 0.00003 -0.00004 -0.00005 -0.00008 -0.00024 -0.00021 -0.00026 -0.00025 -0.00022 -0.00027 -0.00040 -0.00037 -0.00043 0.00105 0.00098 0.00107 0.00100 0.00012 -0.00015 0.00018 -0.00008 -0.00001 0.00023 -0.00008 0.00015 -0.00001 -0.00003 0.00026 0.00024 -0.00018 -0.00026 -0.00042 -0.00050 -0.00050 -0.00025 -0.00048 -0.00023 0.00060 0.00035 0.00067 0.00042 3.61605 2.40924 2.80019 2.80867 2.81825 2.78332 2.62118 1.92760 2.68069 1.95614 2.93263 2.10723 2.08968 2.91167 2.11655 2.08884 2.91055 2.11465 2.08913 2.08395 2.08636 2.09041 2.08619 2.08942 2.09021 2.08620 2.08889 2.84478 2.68799 2.68143 2.64879 2.06859 2.66169 2.07203 2.68908 2.06734 2.69171 2.07294 1.98866 1.95710 1.97524 2.10987 2.07396 2.08954 1.99797 1.79574 1.97558 1.92663 1.95900 1.90776 1.89280 1.90727 1.86901 1.97134 1.94704 1.87679 1.91613 1.89186 1.85577 1.97115 1.93585 1.88225 1.91730 1.90214 1.85057 1.97043 1.87250 1.91339 1.90283 1.91455 1.88800 1.92892 1.92073 1.95335 1.89851 1.87636 1.88430 1.92668 1.92192 1.95473 1.89757 1.87844 1.88279 2.12061 2.12157 2.04100 2.04992 2.16123 2.07144 2.11554 2.05520 2.11244 2.10647 2.11019 2.06444 2.09097 2.11088 2.08132 2.09496 2.09417 2.09406 2.11124 2.08175 2.08523 -2.53691 1.63242 -0.43858 1.47393 -0.63992 -2.71092 1.29143 -0.87682 -2.90522 -2.72845 1.38648 -0.64192 -2.64829 1.47389 -0.54539 1.35567 -0.80533 -2.82461 1.50476 -0.59198 -2.63831 -1.48630 2.70015 0.65382 -0.00230 3.13978 2.98743 -0.15368 0.94428 -2.30482 2.99493 -0.25417 -2.95902 -0.87977 1.18469 -0.80623 1.27302 -2.94571 1.22554 -2.97840 -0.91394 3.11500 1.01778 -1.07745 -0.98309 -3.08032 1.10764 1.03718 -1.06004 3.12792 3.11788 1.02249 -1.07254 -0.99412 -3.08951 1.09864 1.02637 -1.06902 3.11914 -0.30910 2.79498 2.83202 -0.34709 -3.13992 0.00308 0.03720 -3.10299 -3.10863 -0.03766 -0.00499 3.06599 -0.01965 3.12958 3.12049 -0.01347 -0.04412 3.09979 -3.11691 0.02700 3.00402 -0.02986 -0.14508 3.10423 -2.97418 0.06153 0.16510 -3.08238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.004744 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637652e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 5 12 6 7 8 9 12 33 18 38 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 15 16 34 17 35 18 36 18 37 1.9129 1.2749 1.4819 1.4864 1.4915 1.4729 1.3871 1.02 1.4186 1.0351 1.5519 1.1151 1.1058 1.5408 1.12 1.1054 1.5402 1.119 1.1055 1.1028 1.104 1.1062 1.104 1.1057 1.1061 1.104 1.1054 1.5054 1.4224 1.419 1.4017 1.0947 1.4085 1.0965 1.4229 1.094 1.4244 1.0969 -DE/DX = 0.0001|-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 = -0.0001|-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 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 6 6 7 9 9 12 1 1 18 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 4 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 2 2 4 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 12 33 33 18 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 13 13 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 113.9347 112.1281 113.178 120.8882 118.8371 119.7127 114.4967 102.9152 113.2222 110.3846 112.2386 109.3038 108.4473 109.2868 107.0898 112.9436 111.5556 107.5313 109.7889 108.3997 106.3299 112.937 110.9158 107.8393 109.8561 108.9831 106.0366 112.8963 107.2865 109.6288 109.0171 109.7002 108.178 110.5209 110.0471 111.9169 108.7771 107.5091 107.963 110.3934 110.1162 111.9931 108.7237 107.6288 107.877 121.5046 121.5612 116.9342 117.4569 123.824 118.6854 121.2091 117.7589 121.0319 120.694 120.8951 118.2903 119.8045 120.9487 119.2453 120.0284 119.9881 119.9834 120.9666 119.2713 119.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 33 33 33 9 9 33 33 1 1 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 2 2 4 4 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 6 25 26 6 25 26 2 13 2 13 16 17 16 17 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 5 17 5 17 5 16 5 -145.3508 93.5423 -25.1181 84.4576 -36.6493 -155.3098 73.993 -50.2365 -166.4571 -156.3388 79.4316 -36.7889 -151.7323 84.4489 -31.2517 77.6882 -46.1306 -161.8312 86.2149 -33.91 -151.1603 -85.1632 154.7119 37.4616 -0.138 179.8911 171.1654 -8.8056 54.0008 -132.1439 171.5672 -14.5775 -169.5463 -50.4191 67.8689 -46.2086 72.9186 -168.7934 70.2109 -170.6619 -52.374 178.4768 58.3148 -61.7304 -56.3313 -176.4933 63.4615 59.4287 -60.7333 179.2214 178.6549 58.5963 -61.4371 -56.9449 -177.0034 62.9632 58.8298 -61.2288 178.7378 -17.7698 160.0845 162.2012 -19.9445 -179.9108 0.1849 2.1211 -177.7833 -178.1108 -2.1704 -0.2811 175.6592 -1.1253 179.3132 178.7759 -0.7856 -2.5174 177.6196 -178.5615 1.5756 172.1463 -1.6964 -8.2847 177.8726 -170.4423 3.5057 9.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61159999999984 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.159503 0.000000 10.982906 4.612880 0.000000 7.611056 2.319701 3.722211 0.000000 1.704436 6.345482 9.919072 6.389964 0.000000 9.541591 3.527947 1.462567 2.442428 8.476065 0.000000 11.667028 5.599946 1.462402 4.844031 10.702385 2.402557 0.000000 11.362006 4.460380 1.462439 4.186427 10.375009 2.402687 2.402562 0.000000 9.010480 2.870943 2.449760 1.437469 7.823304 1.521635 3.752792 2.858015 0.000000 11.561777 6.247166 2.460237 5.089137 10.549742 2.856869 1.519328 3.758981 4.248768 0.000000 12.879316 5.922913 2.460214 5.627113 11.880722 3.758573 2.882134 1.519273 4.236471 4.278446 0.000000 6.689276 1.228171 4.586222 1.389986 5.654706 3.298740 5.615222 4.772300 2.481039 5.997768 6.268538 0.000000 5.249731 2.344817 5.929352 2.440675 4.169074 4.549609 6.865627 6.234984 3.797748 7.039659 7.736837 1.485634 0.000000 4.382809 2.801788 6.813127 3.652770 3.705488 5.441457 7.602757 7.029958 4.902896 7.807304 8.540572 2.467721 1.379562 0.000000 5.126548 3.536862 6.508023 2.822832 3.705125 5.136570 7.500864 6.968367 4.243820 7.492650 8.426628 2.467805 1.379577 2.416075 0.000000 2.991361 4.179935 8.096997 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74387 1.22398 0.97448 1.01131 1.10989 0.88333 1.79518 1.80529 1.78602 0.22777 0.22738 0.22860 0.83082 0.95440 0.71388 0.75206 0.97333 0.56214 1.13242 0.85927 0.96761 0.84332 1.29882 1.05256 1.06247 0.42035 0.29448 0.31626 1.15940 0.83083 0.83606 0.74500 0.93019 0.92026 1.17428 0.06939 0.04461 0.33736 1.15911 0.83118 0.82120 0.69599 0.97173 1.06708 1.09167 0.13346 0.28565 0.32519 1.15908 0.83128 0.79807 0.87000 0.93172 1.24681 0.91676 0.22526 0.50015 0.31098 1.17428 0.81413 0.73562 0.60508 0.80651 0.92883 0.92635 0.01778 0.13907 0.17740 1.17427 0.81421 0.73438 0.59129 0.92107 0.85620 0.88336 0.16474 0.03293 0.15009 1.17426 0.81422 0.73445 0.59515 0.90128 0.82013 0.94285 0.07024 0.07005 0.19285 1.17423 0.81420 0.73186 0.63715 0.77545 0.96108 0.93593 0.04637 0.19316 0.17174 1.17420 0.81431 0.72578 0.68165 0.92262 0.87879 0.92766 0.23687 0.14319 0.24098 1.17420 0.81431 0.72535 0.68014 0.87811 0.92296 0.92829 0.13685 0.24089 0.24368 1.17445 0.81396 0.79105 0.20506 0.91736 0.80848 0.80183 0.11512 0.11304 0.13152 1.17423 0.81386 0.75418 0.41085 0.90869 0.83247 0.92306 -0.04480 0.16812 -0.26418 1.17436 0.81395 0.75435 0.55386 0.91965 0.77170 0.93992 0.08300 0.20152 0.17538 1.17433 0.81399 0.75092 0.53831 0.92176 0.78929 0.93291 0.10835 0.22222 0.12553 1.17427 0.81408 0.74640 0.53111 0.92854 0.81648 0.91465 0.15400 0.23377 0.11787 1.17427 0.81411 0.74431 0.52568 0.91803 0.83477 0.90753 0.14669 0.25711 0.12488 1.17440 0.81403 0.77323 0.24797 0.81048 0.81680 0.95247 -0.13775 0.12434 -0.23695 0.51831 0.26428 0.52256 0.26478 0.52064 0.29637 0.52278 0.24861 0.51944 0.28664 0.52472 0.25916 0.51756 0.22684 0.51787 0.25694 0.51468 0.26573 0.51202 0.25685 0.51802 0.25789 0.51463 0.26752 0.51194 0.25630 0.51815 0.25975 0.50178 0.19585 0.51462 0.21095 0.52195 0.24774 0.51565 0.23168 0.51947 0.25635 0.48913 0.17652 -1.6543 -3.2021 -2.3547 4.3052 -98.2205 -120.6550 -107.9962 4.9412 8.1310 1.5394 10.7368 -11.6978 0.9610 4.9412 8.1310 1.5394 -29.5839 11.5395 -27.9800 31.3682 -18.8490 -14.8008 -10.6808 -0.0595 -16.0185 -23.2695 -11317.1606 -909.9369 -583.1210 125.0734 390.3653 -43.3017 0.3646 101.2850 34.1117 -2129.4455 -1964.6378 -253.9038 69.7081 48.4583 -5.6294 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 0 249.61159999999984 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364144 0.000000 11.353792 4.371864 0.000000 7.856712 2.323290 3.801661 0.000000 1.912937 6.490159 10.085742 6.538348 0.000000 10.015337 3.436879 1.481891 2.521131 8.672187 0.000000 12.455065 5.704276 1.486352 4.964236 11.081642 2.488457 0.000000 11.470406 4.184178 1.491473 4.415262 10.398891 2.466894 2.485718 0.000000 9.266912 2.815008 2.491245 1.472859 7.997597 1.551854 3.755808 3.211698 0.000000 12.949432 6.570023 2.523634 5.307742 11.447882 3.164522 1.540774 3.821938 4.152413 0.000000 12.687531 5.326284 2.527286 5.584634 11.695490 3.787899 3.196444 1.540192 4.254868 4.331382 0.000000 6.880192 1.274907 4.538474 1.387101 5.760315 3.318577 5.784647 4.758181 2.488166 6.387862 5.968922 0.000000 5.438554 2.429113 5.954301 2.466144 4.257136 4.629789 7.107975 6.224781 3.843517 7.612399 7.467596 1.505370 0.000000 4.615948 2.856948 6.828707 3.725040 3.743070 5.565517 7.970589 6.867896 4.973925 8.649552 8.132618 2.502763 1.422374 0.000000 5.164935 3.708684 6.709187 2.953867 3.736726 5.329505 7.780689 7.210769 4.417041 8.028979 8.418661 2.580258 1.418982 2.444227 0.000000 3.269423 4.252333 8.166274 4.908175 2.472779 6.850763 9.257133 8.255295 6.251584 9.865728 9.533231 3.808656 2.460504 1.401701 2.830528 0.000000 3.991814 4.868415 8.077925 4.354349 2.453036 6.673029 9.109568 8.553160 5.821849 9.340444 9.785411 3.861934 2.457176 2.820929 1.408480 2.459361 0.000000 2.814661 5.097536 8.727061 5.168964 1.418632 7.336115 9.775476 9.019634 6.617556 10.181484 10.294223 4.349768 2.846147 2.443828 2.453695 1.422948 1.424383 0.000000 9.480249 2.951808 2.165685 2.666946 8.201058 1.115085 3.060857 2.601103 2.178716 3.999343 4.108789 3.015761 4.251242 4.953767 5.156534 6.243211 6.421577 6.886017 0.000000 10.225231 4.240633 2.121841 2.858703 8.732706 1.105798 2.524285 3.379743 2.182807 2.750380 4.630810 3.850500 4.950071 5.962039 5.426412 7.137323 6.711768 7.467052 1.786316 0.000000 12.291064 5.805574 2.164933 5.188664 10.892034 2.712930 1.120014 2.935252 4.203260 2.190182 3.898920 5.882739 7.099991 7.842062 7.818143 9.076918 9.076048 9.639805 2.931891 2.589250 0.000000 13.334349 6.356595 2.102585 5.858002 12.030222 3.402977 1.105358 2.542959 4.560064 2.161239 2.755954 6.597379 7.982569 8.786678 8.729310 10.110316 10.075212 10.702856 3.890818 3.601743 1.781131 0.000000 11.671869 4.556658 2.160617 5.012538 10.613724 2.949189 2.666533 1.118997 3.985786 4.181090 2.189779 5.203996 6.584922 7.061379 7.656945 8.417659 8.937910 9.276760 2.732755 3.734073 2.708525 2.628594 0.000000 10.561163 3.212370 2.111136 3.831269 9.590890 2.495208 3.397047 1.105515 2.815688 4.625223 2.168433 3.941327 5.409193 5.984955 6.477806 7.384510 7.797174 8.199446 2.429484 3.572223 3.768607 3.616864 1.777020 0.000000 9.384899 2.476541 2.657654 2.085840 8.302670 2.177079 4.107836 2.872474 1.102783 4.728039 3.723146 2.599732 4.062380 5.038977 4.822652 6.379795 6.210373 6.889972 2.585331 3.083198 4.639959 4.703536 3.752829 2.217698 0.000000 9.873292 3.815115 2.806538 2.116769 8.544979 2.186840 3.884247 3.773221 1.104041 3.892938 4.555347 3.346521 4.550069 5.805662 4.842508 7.006934 6.232445 7.197674 3.088771 2.466958 4.514118 4.671917 4.660922 3.570180 1.787371 0.000000 13.846318 7.566894 3.474443 6.329531 12.301509 4.141525 2.189196 4.632495 5.229181 1.106189 5.042931 7.390321 8.573033 9.573754 8.972370 10.762127 10.247221 11.072348 4.857111 3.634727 2.509781 2.500964 4.811440 5.530308 5.812619 4.981135 0.000000 13.298296 6.804209 2.775059 5.493503 11.838507 3.577656 2.181484 3.995138 4.220859 1.103963 4.182617 6.634648 7.910379 9.022339 8.276387 10.263195 9.623772 10.540280 4.552906 3.340467 3.106537 2.501274 4.578346 4.759537 4.674391 3.742107 1.796819 0.000000 12.238701 6.294984 2.830426 4.746696 10.661144 2.921390 2.206413 4.282275 3.807827 1.105671 5.036041 5.913029 7.003435 8.100681 7.280157 9.239647 8.543857 9.440978 3.776245 2.181553 2.576462 3.099153 4.664175 4.897124 4.598499 3.497069 1.783846 1.787212 0.000000 12.875978 5.550445 3.477531 6.214374 12.021581 4.597550 4.160454 2.186981 5.000007 5.391320 1.106083 6.382196 7.851038 8.358403 8.912514 9.754064 10.239440 10.627688 4.716862 5.520793 4.712447 3.655135 2.511669 2.503613 4.314107 5.420230 6.054732 5.279907 6.092690 0.000000 12.629351 5.343306 2.780833 5.408192 11.647284 3.938020 3.631815 2.181857 4.033603 4.467197 1.103966 5.893000 7.393005 8.173658 8.236540 9.565425 9.621945 10.231616 4.456300 4.775144 4.512966 3.322779 3.106622 2.514023 3.416453 4.135525 5.281287 4.072416 5.102753 1.796135 0.000000 13.618623 6.283263 2.831821 6.332022 12.548903 4.267388 2.961946 2.206628 4.946209 3.998410 1.105380 6.840288 8.332778 9.036691 9.230936 10.430168 10.607981 11.158143 4.664972 4.922200 3.689021 2.187046 2.574126 3.104715 4.587101 5.121290 4.511368 3.838693 4.883285 1.784891 1.786004 0.000000 7.733518 3.227617 4.383388 1.020035 6.250873 3.037185 5.358963 5.212452 2.158479 5.453471 6.388063 2.089762 2.620017 3.983340 2.620681 4.967639 3.962380 4.963925 3.274196 3.006631 5.538929 6.337939 5.784315 4.745810 2.977300 2.420797 6.420867 5.665946 4.715712 7.096740 6.188086 7.046933 0.000000 5.277436 2.497001 6.587455 3.997396 4.643887 5.457835 7.746316 6.407487 5.018306 8.601196 7.648061 2.651847 2.161426 1.094650 3.424504 2.178304 3.914844 3.444787 4.712995 5.997881 7.584452 8.470351 6.501139 5.486895 4.921177 5.970028 9.512669 8.996514 8.172980 7.753958 7.782927 8.574343 4.476331 0.000000 6.075614 4.064502 6.434490 2.693585 4.604325 5.094804 7.466193 7.106272 4.059230 7.529201 8.237703 2.837189 2.193974 3.447372 1.096466 3.925820 2.156366 3.436293 5.152402 5.090685 7.610663 8.432727 7.665258 6.461291 4.581156 4.247228 8.479448 7.688020 6.736577 8.835404 7.956656 8.995438 2.111049 4.339489 0.000000 2.953102 4.912757 8.917998 5.864505 2.704567 7.650302 9.995561 8.881179 7.144424 10.701290 10.154636 4.679428 3.455423 2.176865 3.924439 1.093976 3.446896 2.177748 6.942757 7.979896 9.752572 10.807136 8.949038 7.990453 7.200324 7.962308 11.574914 11.137537 10.116236 10.282273 10.252854 11.064635 5.992385 2.528642 5.019495 0.000000 4.249065 5.831563 8.770636 5.026813 2.687559 7.364913 9.751095 9.361512 6.464208 9.830642 10.563195 4.751228 3.449101 3.917295 2.175214 3.454129 1.096941 2.189481 7.224330 7.297575 9.751918 10.746307 9.797928 8.650127 6.924868 6.720228 10.716242 10.073389 8.969114 11.077903 10.336808 11.353358 4.472498 5.010813 2.476600 4.353232 0.000000 2.369775 7.106325 10.534232 6.879275 1.035079 9.105356 11.512758 10.951925 8.351175 11.754594 12.224418 6.258881 4.765394 4.502615 3.957048 3.352276 2.554901 2.059581 8.738563 9.093597 11.370129 12.491502 11.234744 10.168637 8.713812 8.782033 12.606173 12.101363 10.914614 12.611298 12.108690 13.060988 6.471383 5.481081 4.638123 3.706729 2.342166 0.000000 1.1846938 0.0987721 0.0942904 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 11628 NPrTT= 57728 LenC2= 9424 LenP2D= 29600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 207 207 207 207 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.34461304405 -1204.74044805870 0.604164985357 -1205.40263307881 -0.662185020114 -1205.70165646625 -0.299023387445 -1205.73508491330 -0.033428447049 -1205.77404717429 -0.038962260989 -1205.77574652829 -0.001699353998 -1205.77601262703 -0.000266098744 -1205.77607032186 -0.000057694826 -1205.77607447041 -0.000004148551 -1205.77609534364 -0.000020873225 -1205.77609481586 0.000000527773 -1205.77609559662 -0.000000780754 -1205.77609569572 -0.000000099100 -1205.77609574756 -0.000000051841 -1205.77609574983 -0.000000002272 -1205.77609574995 -0.000000000123 -1205.77609574999 -0.000000000041 -1205.77609574999 0.000000000001 -1205.77609575 19 1.202084030336e+03 -5.557147729741e+03 1.785890366235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50843777e-01 -1.25981514e+00 -9.26409740e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 7 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 1 1 1 1 1 1 -0.030192829 0.000729703 0.025202024 0.033112744 0.042965752 0.036576698 -0.000588027 -0.001638331 -0.004034650 -0.015251169 -0.001513950 0.000100629 0.043515508 -0.000901229 -0.035773958 -0.001544018 0.002002988 -0.009779862 0.007758912 -0.014261574 -0.010576428 0.014945609 0.008684619 -0.011931199 -0.003413143 0.008309486 -0.004793518 0.000921995 -0.012053718 0.006631325 0.010310868 0.007313787 0.005935931 -0.020047513 -0.034585347 -0.026059573 0.042255885 0.002931374 -0.008226848 -0.017717803 0.000549768 0.013183518 -0.023411261 -0.011227368 -0.014819915 0.010022721 0.009257132 0.020123808 0.001560886 -0.005991446 -0.020171304 -0.032459531 -0.004477453 0.012272536 -0.006741496 0.003894698 0.011556388 0.002948087 -0.006473283 -0.000414387 -0.002758553 0.003705042 0.014438941 0.004673815 0.006469041 -0.001175919 -0.005492901 0.003795290 0.012673832 -0.009191780 -0.000140785 -0.003494179 0.004169974 0.005202634 0.003225344 0.008696349 -0.000523382 -0.004493214 0.004246508 -0.004519989 0.003314952 -0.000255544 0.001307881 -0.006058654 -0.006018370 -0.002722979 0.000357937 0.001344734 0.006830262 0.000415350 0.000209373 -0.003830746 -0.004726811 0.005116745 -0.002966014 0.003372305 -0.006003920 -0.003496394 0.001379224 0.006152671 0.003199976 0.001373491 0.005111655 0.001026323 -0.004233261 -0.007901571 -0.001873529 0.001185125 -0.004199002 -0.002444675 -0.005428920 -0.013886608 -0.002533566 0.002873243 0.043515508 0.013303000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.80952631022 -1205.80967094753 -0.000144637313 -1205.80965772950 0.000013218028 -1205.80967655502 -0.000018825514 -1205.80964153755 0.000035017470 -1205.80964060718 0.000000930367 -1205.80964199017 -0.000001382984 -1205.80964199791 -0.000000007741 -1205.80964205345 -0.000000055541 -1205.80964205671 -0.000000003260 -1205.80964205694 -0.000000000236 -1205.80964205695 -0.000000000004 -1205.80964206 12 1.200723843950e+03 -5.492089455724e+03 1.754141712199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 -100.715484 -18.731196 -14.071684 -14.029707 -13.982085 -10.002456 -9.970485 -9.933421 -9.932971 -9.931320 -9.929048 -9.921932 -9.920500 -9.916786 -9.915762 -9.910220 -9.881988 -9.875796 -9.192556 -7.021071 -7.003973 -7.003251 -0.943953 -0.880330 -0.846112 -0.827746 -0.791306 -0.732748 -0.700120 -0.691624 -0.681477 -0.672208 -0.635939 -0.587821 -0.572470 -0.560060 -0.553935 -0.535043 -0.503532 -0.501602 -0.480143 -0.447169 -0.432343 -0.428059 -0.416744 -0.409622 -0.397726 -0.395917 -0.389359 -0.382948 -0.376655 -0.368464 -0.363517 -0.356448 -0.342925 -0.338220 -0.330727 -0.328049 -0.318143 -0.313017 -0.309033 -0.304062 -0.301487 -0.286915 -0.282896 -0.277553 -0.255963 -0.247476 -0.219795 -0.206832 -0.201134 -0.156206 -0.126215 -0.065277 -0.056757 0.009363 0.045137 0.053263 0.082924 0.084897 0.089737 0.092105 0.097669 0.107418 0.111815 0.122615 0.131587 0.138843 0.142354 0.147337 0.149781 0.157805 0.158365 0.166068 0.169702 0.170009 0.176797 0.184728 0.189305 0.190973 0.195631 0.199608 0.202783 0.208881 0.211824 0.218668 0.232775 0.239444 0.258117 0.261062 0.267333 0.273723 0.280342 0.283164 0.293663 0.301896 0.304810 0.311561 0.316412 0.319437 0.324079 0.337234 0.341756 0.351075 0.352404 0.359988 0.369329 0.376578 0.381457 0.387910 0.389769 0.399183 0.408456 0.409516 0.413867 0.420109 0.426861 0.434504 0.443052 0.453652 0.457091 0.461507 0.478227 0.486335 0.493627 0.500665 0.507491 0.531510 0.546965 0.573114 0.583550 0.605622 0.623104 0.626003 0.643181 0.658023 0.671582 0.676031 0.684593 0.711516 0.722211 0.733236 0.759649 0.781676 0.796217 0.828021 0.832521 0.846327 0.853427 0.876144 0.897021 0.914551 0.920177 0.922965 0.938327 0.949762 0.962543 0.973272 0.980203 1.000185 1.015427 1.028119 1.035940 1.056044 1.065093 1.077022 1.080057 1.097526 1.108578 1.116500 1.132921 1.150356 1.167521 1.197401 1.210449 1.219337 1.261496 1.281107 1.337642 1.361508 1.369026 1.374836 1.447621 1.490562 1.547080 1.723840 5.857646 5.875746 5.904121 8.587543 22.265299 22.490193 22.501687 22.543019 22.555585 22.561193 22.570686 22.630790 22.645130 22.648172 22.658605 22.695919 22.761792 31.444275 31.495079 31.545224 41.572170 217.447812 137.017343 29.117730 22.048484 22.045641 22.049732 15.957008 15.956266 15.954654 15.954829 15.953879 15.958184 15.954431 15.954373 15.958088 15.959325 15.959091 15.957159 15.957156 21.400313 20.478956 20.500074 20.501286 2.425372 1.945446 2.055600 1.787526 1.659452 2.669423 1.597756 1.768744 1.407096 1.756519 1.560453 1.601365 1.537226 1.547027 1.387505 1.570848 1.194685 1.302944 1.533985 1.597393 1.341748 1.066590 1.232294 1.377200 1.584786 1.213774 1.119916 1.188123 1.279061 1.557302 1.289635 1.375599 1.233912 1.740222 1.352177 1.248855 1.460463 1.243609 1.305406 1.284182 1.432120 1.294889 1.233995 2.333933 1.963428 1.166841 2.019893 2.109281 2.112566 1.699758 2.652886 1.902994 1.397642 1.955217 1.371084 1.312019 1.229720 1.172536 1.062431 1.532473 1.316011 1.078848 1.713683 1.165458 1.247476 1.471992 1.258250 1.302041 1.435745 1.265371 1.313125 1.345549 1.391791 1.186754 1.015266 1.117634 1.140972 1.160641 1.336758 1.424483 1.168359 1.475750 1.326478 1.252371 1.603703 1.735460 1.307385 1.496698 1.709744 1.484473 1.368985 1.511889 1.546212 1.417774 1.450443 1.535760 1.459044 1.507784 1.429916 1.970309 1.957092 1.868119 1.858151 1.709129 1.999554 1.710274 1.965898 2.075638 1.931039 1.676113 2.244444 2.344703 2.194622 2.259409 1.697518 1.922835 1.985799 1.958332 2.065395 2.448539 2.235214 2.054203 2.005088 2.081129 2.477493 2.698301 2.156557 2.311595 2.369556 3.393469 2.446254 2.372740 2.392409 2.450562 2.342802 2.850207 2.698896 2.458879 2.279996 2.583064 2.380546 2.333982 2.497731 2.948699 2.813329 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N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74389 1.22394 0.97487 1.01177 1.10221 0.91794 1.79340 1.78746 1.80443 0.22876 0.22932 0.22801 0.79576 0.71916 0.93644 0.81269 0.68272 1.01383 1.13251 0.85920 0.97078 0.86454 1.26973 1.05703 1.04960 0.42107 0.29067 0.36896 1.15939 0.83093 0.82753 0.75805 0.90747 0.90052 1.20230 0.06555 0.04609 0.40923 1.15916 0.83115 0.82316 0.71339 0.96604 1.01156 1.13098 0.14559 0.18548 0.40740 1.15982 0.83040 0.86761 0.94156 0.88387 0.83879 1.16444 0.15808 0.27895 0.39238 1.17435 0.81420 0.73457 0.62712 0.80488 0.92125 0.90010 0.03850 0.17287 0.15472 1.17436 0.81427 0.73440 0.61289 0.87983 0.85330 0.88795 0.14897 0.06813 0.15216 1.17435 0.81425 0.73354 0.62401 0.92083 0.80564 0.89603 0.13592 0.06687 0.16763 1.17434 0.81419 0.73633 0.62532 0.74520 0.96921 0.91411 0.04603 0.22388 0.15526 1.17426 0.81434 0.72742 0.67642 0.91331 0.88899 0.90054 0.22137 0.16681 0.19008 1.17426 0.81435 0.72740 0.67370 0.88590 0.90177 0.91594 0.16161 0.19635 0.21963 1.17452 0.81402 0.78882 0.23969 0.90599 0.81889 0.76965 0.08675 0.08475 0.15750 1.17435 0.81391 0.75299 0.47624 0.89630 0.83937 0.86893 -0.05580 0.03796 -0.08748 1.17441 0.81399 0.75576 0.56800 0.92205 0.82666 0.85572 0.05542 0.19242 0.18290 1.17438 0.81403 0.75118 0.55296 0.91629 0.82315 0.87211 0.08842 0.18632 0.15577 1.17436 0.81407 0.75270 0.54242 0.92431 0.84329 0.85247 0.08272 0.17110 0.16747 1.17436 0.81408 0.74895 0.54815 0.91816 0.84678 0.85464 0.11251 0.23138 0.15429 1.17443 0.81407 0.77261 0.32485 0.81588 0.86340 0.88337 -0.08956 0.07057 -0.03942 0.51236 0.25267 0.51816 0.28776 0.51289 0.29894 0.51773 0.27513 0.51296 0.29649 0.51608 0.24819 0.50978 0.24121 0.51385 0.25156 0.50944 0.28296 0.50906 0.26264 0.51292 0.28353 0.50931 0.28183 0.50927 0.26552 0.51256 0.28320 0.49860 0.20416 0.50860 0.21266 0.51662 0.26295 0.51066 0.22503 0.51398 0.25877 0.49694 0.20150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N N 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 H H H H H H -0.006622 -0.284108 -0.107060 -0.373930 -0.515895 -0.342576 -0.326251 -0.339072 -0.403878 -0.673555 -0.670904 0.159432 0.283230 -0.347322 -0.334607 -0.324914 -0.403297 0.409806 0.234968 0.194087 0.188173 0.207139 0.190550 0.235728 0.249010 0.234588 0.207597 0.228294 0.203553 0.208860 0.225212 0.204240 0.297231 0.278739 0.220431 0.264313 0.227254 0.301559 0.00000 2.19325802e-01 -1.56001729e+00 -8.47813663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5575 -3.9652 -2.1549 4.5472 -116.4577 -116.4655 -112.7119 3.2450 12.4058 6.2958 -1.2460 -1.2538 2.4998 3.2450 12.4058 6.2958 151.0278 -35.2651 -1.0558 25.0444 -43.3092 -38.5066 19.8701 -11.6175 -2.6423 -25.1543 -13157.3333 -1061.1470 -467.3005 609.8721 417.8055 443.1220 -93.9104 -81.3469 -83.5551 -2246.9779 -2214.3768 -241.2321 74.6539 -15.4683 156.2933 0 -1205.8096421 8.449E-9 2.851E-5 -0.9263813,-0.9321658,1.8585471,2.4125746,9.2234392,4.6807473 C01 [X(C13H20Cl1N3O1)] 0.2193258 -1.5600173 -0.8478137 @ -0.000051362 0.000081020 -0.000003559 -0.000009582 -0.000020780 -0.000000367 -0.000014230 0.000019084 0.000042940 -0.000034407 0.000034930 0.000016809 0.000128846 -0.000075336 0.000032604 0.000067444 0.000031231 -0.000003548 -0.000038141 0.000066916 -0.000005730 -0.000022494 -0.000084128 -0.000048730 -0.000015289 -0.000008461 0.000010217 0.000000919 0.000002669 -0.000005433 -0.000000599 -0.000020792 -0.000005221 0.000039242 0.000023967 -0.000016164 -0.000019591 -0.000035025 -0.000028304 -0.000011918 0.000021817 0.000003679 0.000066918 0.000030341 0.000022702 -0.000000279 0.000001771 0.000002946 -0.000013529 -0.000002694 0.000011625 -0.000114882 -0.000023623 -0.000022139 -0.000005685 -0.000010010 0.000014025 -0.000008319 -0.000007593 -0.000001358 -0.000001158 -0.000002310 0.000007963 0.000008698 0.000007317 0.000005824 0.000000049 0.000000342 0.000009645 -0.000001576 0.000006900 0.000014135 -0.000005233 -0.000000542 -0.000014574 0.000013958 -0.000002131 -0.000005931 0.000003529 -0.000007329 0.000009318 -0.000000484 -0.000005982 0.000002564 -0.000001725 -0.000008642 0.000001609 0.000000243 0.000009011 0.000002162 0.000003461 -0.000003982 -0.000000501 0.000019368 0.000000645 -0.000000544 0.000015862 -0.000020063 -0.000004822 -0.000000287 -0.000003089 0.000001556 -0.000016710 -0.000023831 -0.000002604 0.000011849 0.000026574 0.000006295 -0.000003940 0.000006040 -0.000017350 0.000011034 -0.000004231 -0.000031740 249.61159999999984 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000131475 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26682.inp" -scrdir="/scratch/" chk=000131475-Freq.chk nprocshared=4 mem=3GB #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 000131475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000043 0.100361 0.027750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.751971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.4142267585 228 524 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.61159999999984 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364144 0.000000 11.353792 4.371864 0.000000 7.856712 2.323290 3.801660 0.000000 1.912937 6.490159 10.085741 6.538347 0.000000 10.015337 3.436880 1.481891 2.521130 8.672186 0.000000 12.455065 5.704276 1.486352 4.964236 11.081642 2.488457 0.000000 11.470406 4.184179 1.491474 4.415262 10.398891 2.466894 2.485718 0.000000 9.266912 2.815009 2.491245 1.472858 7.997597 1.551854 3.755808 3.211698 0.000000 12.949432 6.570023 2.523634 5.307742 11.447882 3.164522 1.540774 3.821938 4.152413 0.000000 12.687531 5.326284 2.527287 5.584634 11.695489 3.787899 3.196444 1.540192 4.254869 4.331382 0.000000 6.880193 1.274908 4.538473 1.387100 5.760314 3.318577 5.784647 4.758181 2.488166 6.387862 5.968922 0.000000 5.438555 2.429113 5.954300 2.466143 4.257136 4.629788 7.107974 6.224780 3.843516 7.612399 7.467596 1.505369 0.000000 4.615948 2.856949 6.828707 3.725040 3.743069 5.565517 7.970590 6.867896 4.973925 8.649552 8.132619 2.502763 1.422375 0.000000 5.164934 3.708684 6.709186 2.953867 3.736726 5.329504 7.780689 7.210769 4.417040 8.028979 8.418661 2.580258 1.418982 2.444227 0.000000 3.269422 4.252333 8.166274 4.908176 2.472778 6.850764 9.257133 8.255295 6.251584 9.865728 9.533231 3.808656 2.460505 1.401701 2.830528 0.000000 3.991814 4.868415 8.077925 4.354350 2.453036 6.673029 9.109568 8.553160 5.821849 9.340445 9.785411 3.861934 2.457177 2.820929 1.408480 2.459361 0.000000 2.814661 5.097536 8.727061 5.168964 1.418632 7.336114 9.775476 9.019634 6.617556 10.181484 10.294223 4.349768 2.846148 2.443828 2.453696 1.422948 1.424384 0.000000 9.480249 2.951809 2.165685 2.666946 8.201059 1.115085 3.060856 2.601103 2.178716 3.999342 4.108788 3.015761 4.251242 4.953768 5.156534 6.243212 6.421577 6.886017 0.000000 10.225231 4.240634 2.121840 2.858704 8.732706 1.105799 2.524285 3.379743 2.182808 2.750380 4.630810 3.850500 4.950072 5.962040 5.426412 7.137325 6.711768 7.467053 1.786316 0.000000 12.291065 5.805576 2.164934 5.188665 10.892035 2.712931 1.120014 2.935253 4.203261 2.190183 3.898920 5.882740 7.099991 7.842063 7.818143 9.076919 9.076049 9.639806 2.931891 2.589250 0.000000 13.334350 6.356596 2.102586 5.858003 12.030222 3.402977 1.105358 2.542959 4.560065 2.161239 2.755954 6.597380 7.982569 8.786679 8.729310 10.110316 10.075213 10.702857 3.890818 3.601743 1.781131 0.000000 11.671869 4.556659 2.160618 5.012539 10.613724 2.949189 2.666532 1.118997 3.985787 4.181090 2.189779 5.203997 6.584922 7.061379 7.656946 8.417660 8.937911 9.276761 2.732755 3.734073 2.708525 2.628594 0.000000 10.561163 3.212371 2.111136 3.831269 9.590891 2.495208 3.397047 1.105515 2.815688 4.625223 2.168432 3.941327 5.409193 5.984956 6.477806 7.384511 7.797174 8.199446 2.429484 3.572223 3.768607 3.616864 1.777020 0.000000 9.384898 2.476541 2.657654 2.085840 8.302670 2.177079 4.107836 2.872474 1.102783 4.728039 3.723146 2.599732 4.062379 5.038977 4.822652 6.379795 6.210373 6.889972 2.585331 3.083199 4.639960 4.703536 3.752829 2.217698 0.000000 9.873292 3.815116 2.806538 2.116770 8.544978 2.186840 3.884247 3.773221 1.104041 3.892938 4.555347 3.346521 4.550069 5.805662 4.842508 7.006934 6.232445 7.197674 3.088771 2.466957 4.514119 4.671917 4.660922 3.570179 1.787372 0.000000 13.846318 7.566895 3.474443 6.329531 12.301509 4.141525 2.189196 4.632495 5.229181 1.106189 5.042931 7.390321 8.573032 9.573754 8.972369 10.762128 10.247221 11.072348 4.857111 3.634726 2.509781 2.500964 4.811439 5.530308 5.812620 4.981134 0.000000 13.298296 6.804210 2.775060 5.493504 11.838507 3.577657 2.181484 3.995139 4.220860 1.103963 4.182618 6.634649 7.910379 9.022340 8.276388 10.263196 9.623773 10.540281 4.552906 3.340467 3.106538 2.501275 4.578346 4.759537 4.674392 3.742107 1.796819 0.000000 12.238702 6.294985 2.830426 4.746697 10.661144 2.921391 2.206413 4.282275 3.807828 1.105671 5.036042 5.913029 7.003436 8.100681 7.280157 9.239648 8.543858 9.440979 3.776245 2.181552 2.576463 3.099153 4.664175 4.897125 4.598500 3.497070 1.783845 1.787212 0.000000 12.875978 5.550445 3.477531 6.214374 12.021580 4.597550 4.160453 2.186981 5.000007 5.391320 1.106082 6.382196 7.851037 8.358403 8.912514 9.754065 10.239440 10.627688 4.716861 5.520792 4.712447 3.655135 2.511669 2.503613 4.314107 5.420229 6.054731 5.279907 6.092690 0.000000 12.629351 5.343306 2.780833 5.408192 11.647284 3.938020 3.631814 2.181857 4.033603 4.467196 1.103967 5.893000 7.393004 8.173658 8.236540 9.565426 9.621945 10.231616 4.456300 4.775144 4.512966 3.322779 3.106622 2.514023 3.416453 4.135524 5.281287 4.072415 5.102753 1.796135 0.000000 13.618624 6.283263 2.831822 6.332022 12.548903 4.267389 2.961946 2.206628 4.946209 3.998410 1.105380 6.840288 8.332778 9.036692 9.230936 10.430169 10.607982 11.158144 4.664972 4.922200 3.689021 2.187046 2.574127 3.104714 4.587101 5.121289 4.511367 3.838694 4.883285 1.784891 1.786003 0.000000 7.733518 3.227617 4.383388 1.020035 6.250872 3.037185 5.358963 5.212452 2.158478 5.453471 6.388063 2.089761 2.620016 3.983339 2.620680 4.967639 3.962380 4.963924 3.274196 3.006631 5.538930 6.337939 5.784315 4.745810 2.977300 2.420797 6.420867 5.665947 4.715712 7.096740 6.188086 7.046933 0.000000 5.277436 2.497001 6.587455 3.997395 4.643887 5.457834 7.746316 6.407487 5.018306 8.601196 7.648061 2.651847 2.161427 1.094650 3.424504 2.178305 3.914844 3.444787 4.712996 5.997882 7.584453 8.470352 6.501139 5.486896 4.921177 5.970029 9.512668 8.996515 8.172981 7.753958 7.782927 8.574343 4.476330 0.000000 6.075615 4.064503 6.434489 2.693585 4.604325 5.094803 7.466193 7.106272 4.059229 7.529200 8.237703 2.837189 2.193974 3.447373 1.096467 3.925820 2.156366 3.436294 5.152402 5.090685 7.610663 8.432727 7.665258 6.461291 4.581155 4.247228 8.479447 7.688020 6.736577 8.835403 7.956656 8.995438 2.111049 4.339489 0.000000 2.953103 4.912757 8.917997 5.864504 2.704567 7.650301 9.995561 8.881179 7.144424 10.701290 10.154636 4.679428 3.455423 2.176864 3.924439 1.093976 3.446896 2.177749 6.942757 7.979897 9.752572 10.807136 8.949039 7.990453 7.200323 7.962307 11.574913 11.137537 10.116236 10.282273 10.252853 11.064635 5.992384 2.528642 5.019496 0.000000 4.249064 5.831564 8.770636 5.026813 2.687559 7.364913 9.751095 9.361513 6.464208 9.830642 10.563196 4.751229 3.449102 3.917295 2.175214 3.454129 1.096941 2.189481 7.224330 7.297575 9.751919 10.746308 9.797929 8.650128 6.924868 6.720228 10.716241 10.073390 8.969115 11.077903 10.336808 11.353359 4.472497 5.010814 2.476600 4.353232 0.000000 2.369774 7.106325 10.534231 6.879274 1.035079 9.105356 11.512758 10.951925 8.351175 11.754594 12.224418 6.258881 4.765394 4.502614 3.957048 3.352276 2.554900 2.059581 8.738563 9.093598 11.370129 12.491503 11.234744 10.168637 8.713811 8.782033 12.606173 12.101363 10.914615 12.611298 12.108690 13.060988 6.471383 5.481081 4.638123 3.706730 2.342166 0.000000 C13H20ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:10,11,7,8,14,15,16,17,9,6,13,18,12,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s3;s4s6;s7;s8;s2s4;s12;s13;s13;s14;s15;s5s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1846937 0.0987721 0.0942904 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= 11628 NPrTT= 57728 LenC2= 9424 LenP2D= 29600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 207 207 207 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.42637288609 -1204.81270997756 0.613662908534 -1205.25587206458 -0.443162087016 -1203.63155249884 1.624319565740 -1205.76223381218 -2.130681313348 -1205.75219939579 0.010034416394 -1205.79670272854 -0.044503332745 -1205.80869165877 -0.011988930236 -1205.80945360189 -0.000761943116 -1205.80950745079 -0.000053848907 -1205.80951320474 -0.000005753945 -1205.80963148755 -0.000118282812 -1205.80963028594 0.000001201612 -1205.80963187660 -0.000001590658 -1205.80963186605 0.000000010549 -1205.80963192588 -0.000000059829 -1205.80963193436 -0.000000008484 -1205.80963193476 -0.000000000398 -1205.80963193477 -0.000000000010 -1205.80963193477 -0.000000000001 -1205.80963193 20 1.200723547584e+03 -5.492088581091e+03 1.754141174814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790287. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 9.55D+02 1.66D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.48D+02 4.18D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.03D-01 1.24D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.42D-03 9.82D-03. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.77D-07 5.37D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.75D-11 8.02D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.62D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.800 4.778 166.042 -12.654 -13.454 114.701 539.541 12.098 336.278 -40.188 -45.564 197.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2348.600S 2017-07-16T12:15:42.000+02:00 -100.71551 -18.73119 -14.07168 -14.02971 -13.98210 -10.00245 -9.97049 -9.93342 -9.93298 -9.93133 -9.92905 -9.92194 -9.92050 -9.91679 -9.91576 -9.91023 -9.88199 -9.87580 -9.19257 -7.02109 -7.00399 -7.00327 -0.94395 -0.88033 -0.84611 -0.82775 -0.79131 -0.73275 -0.70012 -0.69163 -0.68148 -0.67221 -0.63594 -0.58782 -0.57247 -0.56006 -0.55394 -0.53504 -0.50354 -0.50161 -0.48014 -0.44717 -0.43235 -0.42806 -0.41675 -0.40962 -0.39773 -0.39592 -0.38936 -0.38295 -0.37665 -0.36846 -0.36352 -0.35645 -0.34293 -0.33822 -0.33073 -0.32805 -0.31815 -0.31302 -0.30903 -0.30406 -0.30149 -0.28692 -0.28290 -0.27756 -0.25597 -0.24748 -0.21979 -0.20683 -0.20113 -0.15621 -0.12622 -0.06528 -0.05676 0.00937 0.04514 0.05326 0.08292 0.08489 0.08973 0.09210 0.09766 0.10741 0.11180 0.12260 0.13158 0.13884 0.14236 0.14734 0.14978 0.15781 0.15836 0.16607 0.16970 0.17000 0.17680 0.18472 0.18930 0.19097 0.19562 0.19961 0.20279 0.20889 0.21182 0.21866 0.23278 0.23943 0.25812 0.26106 0.26734 0.27372 0.28032 0.28316 0.29366 0.30188 0.30479 0.31155 0.31641 0.31943 0.32408 0.33724 0.34175 0.35106 0.35240 0.35997 0.36932 0.37656 0.38147 0.38791 0.38976 0.39918 0.40847 0.40951 0.41387 0.42010 0.42687 0.43449 0.44305 0.45365 0.45710 0.46149 0.47821 0.48630 0.49361 0.50067 0.50749 0.53150 0.54697 0.57310 0.58357 0.60561 0.62309 0.62600 0.64323 0.65803 0.67157 0.67599 0.68459 0.71151 0.72222 0.73324 0.75963 0.78167 0.79622 0.82799 0.83249 0.84632 0.85343 0.87614 0.89703 0.91454 0.92018 0.92297 0.93831 0.94974 0.96254 0.97327 0.98020 1.00018 1.01541 1.02815 1.03593 1.05603 1.06508 1.07702 1.08005 1.09752 1.10858 1.11650 1.13292 1.15036 1.16752 1.19740 1.21045 1.21933 1.26150 1.28112 1.33763 1.36151 1.36902 1.37483 1.44763 1.49057 1.54708 1.72383 5.85763 5.87576 5.90410 8.58752 22.26530 22.49019 22.50168 22.54301 22.55558 22.56119 22.57068 22.63079 22.64513 22.64817 22.65860 22.69592 22.76179 31.44428 31.49508 31.54521 41.57218 217.44779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N N 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 H H H H H H -0.006702 -0.284147 -0.106979 -0.373964 -0.515898 -0.342777 -0.326100 -0.339194 -0.403879 -0.673663 -0.670989 0.159548 0.283133 -0.347237 -0.334629 -0.324976 -0.403195 0.409819 0.234992 0.194153 0.188170 0.207117 0.190607 0.235756 0.248994 0.234610 0.207594 0.228325 0.203572 0.208885 0.225243 0.204256 0.297240 0.278742 0.220437 0.264347 0.227238 0.301552 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 Cl O N N N C C C C C C C C C C C C C -0.006702 -0.284147 -0.106979 -0.076724 -0.214346 0.086368 0.069188 0.087168 0.079725 -0.034172 -0.032605 0.159548 0.283133 -0.068496 -0.114192 -0.060629 -0.175957 0.409819 0.00000 -3.28978159e-01 -1.74065641e+00 2.49245467e-01 3.18800156e+02 4.77783198e+00 1.66041976e+02 -1.26540391e+01 -1.34544676e+01 1.14701477e+02 -5.5536 -0.0013 0.0012 0.0023 2.1402 9.1982 10.5343 18.6336 25.3460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7100 18.6092 24.9813 44.4016 57.7578 62.0197 74.8205 81.4658 86.6389 125.3454 151.6245 179.4552 203.0072 237.9073 258.5272 284.8311 286.5438 307.8100 322.4013 334.0168 396.5291 401.8182 407.1230 445.2663 457.9229 479.9804 520.2381 535.6026 547.4118 616.0919 631.5864 678.0912 730.2316 751.2193 756.0435 793.4338 796.4729 805.3899 811.5649 836.9352 847.4391 858.1870 916.3757 938.4046 988.8081 991.6663 993.2722 1009.4667 1039.5172 1066.3403 1072.9654 1077.9292 1084.4186 1115.7376 1124.2441 1141.9169 1175.9598 1187.2343 1206.9929 1238.1512 1247.2695 1261.7478 1272.4372 1281.3922 1292.8905 1303.9424 1315.0401 1331.4164 1361.5082 1374.5569 1381.5996 1383.5127 1387.2996 1389.4822 1420.5869 1438.7692 1460.9444 1462.8040 1471.5088 1474.7437 1479.6564 1482.3772 1488.1082 1491.8995 1500.8757 1556.4134 1592.5751 1607.7888 2854.0451 2868.4690 2907.5685 2979.9331 2981.7822 3025.8185 3029.4652 3032.9008 3034.3619 3071.5400 3074.8540 3089.6062 3090.2596 3096.6337 3117.6398 3140.5261 3154.5715 3173.8557 3400.8853 3564.2848 4.4069 6.3533 4.3528 4.9123 4.5342 4.3464 2.5423 2.6769 3.3661 3.9515 4.5681 1.6100 1.2536 2.8292 1.9555 2.5216 3.2396 3.4960 3.8852 4.4655 3.0760 3.0244 3.5311 3.5810 3.1813 2.9302 1.7345 2.6638 2.4579 5.7319 5.9555 3.8305 1.7705 2.8312 3.1952 1.1341 1.2832 1.9749 1.7467 1.9732 2.0957 1.5879 1.9658 1.3886 2.2844 3.0777 1.5778 2.7836 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