Gaussian 09 GINC-KIMIK2069 CBGUSER 000035653 EM64L-G09RevD.01 5-May-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 313.65379999999976 0 1 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31564.inp" -scrdir="/scratch/" chk=000035653.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 000035653 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 35 16 16 14 14 14 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 23 9 21 10 22 21 22 22 23 21 23 11 13 19 12 14 20 15 16 17 18 15 24 17 25 16 26 18 27 28 29 30 31 32 33 34 35 36 37 1.7082 1.3611 1.3848 1.3782 1.3754 1.3385 1.3427 1.3429 1.3427 1.3385 1.3428 1.3949 1.3948 1.4911 1.3949 1.395 1.4911 1.3949 1.3948 1.3864 1.3864 1.3949 1.0868 1.3948 1.0868 1.395 1.0868 1.3947 1.0867 1.0867 1.0867 1.0862 1.0861 1.0944 1.0954 1.0954 1.0954 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 21 22 21 11 11 13 12 12 14 2 2 15 3 3 17 7 7 15 8 8 17 7 7 16 8 8 18 9 9 11 9 9 13 10 10 12 10 10 14 7 7 7 32 32 33 8 8 8 35 35 36 2 2 4 3 3 4 1 1 5 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 21 22 22 23 23 13 19 19 14 20 20 15 16 16 17 18 18 15 24 24 17 25 25 16 26 26 18 27 27 11 28 28 13 29 29 12 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 6 6 4 5 5 5 6 6 117.7028 117.1744 113.0045 113.3646 113.0022 119.9985 120.0097 119.9917 119.9964 120.0145 119.9892 119.9566 120.0413 120.0021 119.351 119.4264 121.2226 119.9969 120.6899 119.3132 119.9973 120.6922 119.3105 120.0046 120.6901 119.3053 120.0023 120.6885 119.3092 120.0024 120.4123 119.5853 119.9956 120.4114 119.5931 119.3922 120.844 119.7638 119.3893 120.8382 119.7725 110.1127 111.1326 111.1147 108.7244 108.7304 106.9243 111.1237 110.1115 111.1197 108.7206 106.9346 108.7292 116.3107 116.3285 127.3607 116.6848 116.6824 126.6328 116.6849 116.6799 126.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 22 22 10 10 22 22 21 21 23 23 22 22 23 23 21 21 13 13 19 19 11 11 19 19 11 11 11 13 13 13 14 14 20 20 12 12 20 20 12 12 12 14 14 14 2 2 16 16 2 2 15 15 3 3 18 18 3 3 17 17 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 21 21 10 10 22 22 21 21 22 22 22 22 23 23 21 21 23 23 11 11 11 11 13 13 13 13 19 19 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 16 4 6 17 18 4 5 2 6 3 5 3 4 1 6 2 4 1 5 15 24 15 24 16 26 16 26 32 33 34 32 33 34 17 25 17 25 18 27 18 27 35 36 37 35 36 37 11 28 11 28 13 29 13 29 12 30 12 30 14 31 14 31 9 28 9 28 10 30 10 30 9 29 9 29 10 31 10 31 89.9956 -89.9506 0.0063 179.9627 89.9901 -89.9457 0.0029 179.9957 179.9717 0.0209 179.972 -0.0199 -179.9773 0.0147 -179.9715 -0.009 -179.9671 -0.0163 179.9721 0.0096 0.0 179.9371 -179.9576 -0.0204 0.0097 -179.9374 179.9673 0.0202 90.1834 -30.3512 -149.2863 -89.7742 149.6913 30.7561 0.0052 179.9333 -179.959 -0.0308 0.0041 -179.9441 179.9683 0.0201 -30.3548 90.1683 -149.3004 149.681 -89.7959 30.7355 -179.9464 0.0773 -0.0002 -179.9766 179.9561 -0.0806 0.0099 179.9733 -179.9442 0.0946 -0.0095 -179.9707 179.9533 -0.0988 0.0188 179.9666 -0.0047 179.9718 -179.9427 0.0338 -0.0025 179.9591 -179.9317 0.0299 -0.0147 -179.9783 179.9332 -0.0305 -0.0159 -179.9643 179.933 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12732 LenP2D= 40691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.56D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.00884 0.01636 0.01643 0.01884 0.01946 0.02015 0.02038 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02179 0.02185 0.02192 0.02205 0.02217 0.02221 0.02256 0.02303 0.02336 0.02359 0.02448 0.02456 0.02497 0.03689 0.07018 0.07181 0.07280 0.07281 0.14274 0.15441 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16063 0.16292 0.21530 0.22000 0.22002 0.22992 0.23993 0.24467 0.24595 0.24896 0.24911 0.24993 0.24993 0.25000 0.25000 0.25000 0.25013 0.25872 0.27451 0.30331 0.33326 0.33776 0.34194 0.34198 0.34200 0.34215 0.34309 0.34588 0.35118 0.35189 0.35189 0.35191 0.35201 0.35235 0.35262 0.35805 0.41733 0.42230 0.42383 0.42818 0.42967 0.43903 0.46471 0.46482 0.46490 0.46491 0.46874 0.47691 0.47763 0.49338 0.50277 0.51430 0.52109 0.53133 0.56527 0.56710 0.57212 0.59963 RFO step: Lambda=-2.90025574D-07. 1 2 0.00085828 0.00000045 0.00000041 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.40725 2.72981 2.59040 2.73019 2.59050 2.57196 2.57185 2.58561 2.55290 2.58560 2.55302 2.68200 2.68207 2.87024 2.68201 2.68207 2.87025 2.65491 2.65498 2.65487 2.65492 2.66832 2.07163 2.66834 2.07163 2.66825 2.07164 2.66828 2.07164 2.06778 2.06777 2.06777 2.06777 2.09266 2.08632 2.08636 2.08632 2.09265 2.08636 2.08773 2.08746 1.99646 1.97326 1.97319 2.06469 2.10918 2.10908 2.06471 2.10917 2.10907 2.07452 2.07492 2.12991 2.07448 2.07485 2.13002 2.11671 2.08531 2.08116 2.11670 2.08534 2.08114 2.11672 2.08529 2.08117 2.11672 2.08532 2.08115 2.06915 2.09613 2.11790 2.06914 2.09617 2.11788 2.06910 2.09614 2.11794 2.06908 2.09618 2.11792 1.93846 1.94654 1.94653 1.87190 1.87182 1.88506 1.94655 1.93842 1.94653 1.87191 1.88505 1.87183 2.09231 1.99611 2.19477 2.09237 1.99607 2.19475 2.02462 2.02461 2.23395 1.61860 -1.61503 0.00129 -3.14128 1.61866 -1.61500 0.00089 -3.14042 3.14130 0.00080 3.14156 -0.00035 3.14080 -0.00048 3.14052 0.00107 -3.14089 -0.00033 -3.14015 -0.00069 0.00078 3.14011 -3.11755 0.02178 -0.00083 -3.14018 3.11749 -0.02186 1.56303 -0.52398 -2.63325 -1.55470 2.64148 0.53220 0.00082 3.14012 -3.11749 0.02182 -0.00086 -3.14020 3.11745 -0.02189 -0.52417 1.56285 -2.63344 2.64130 -1.55487 0.53203 3.05768 -0.08257 0.01115 -3.12909 -3.05771 0.08271 -0.01120 3.12921 3.05756 -0.08268 0.01109 -3.12916 -3.05759 0.08281 -0.01113 3.12926 -0.00578 3.13445 3.13807 -0.00488 -0.00577 3.13446 3.13810 -0.00485 0.00588 -3.13452 -3.13795 0.00484 0.00586 -3.13452 -3.13799 0.00482 -0.00001 0.00003 0.00008 -0.00004 0.00005 -0.00009 -0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00004 0.00002 0.00008 -0.00007 -0.00006 0.00000 -0.00009 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00012 0.00001 -0.00011 -0.00009 -0.00009 -0.00010 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-0.00015 0.00009 0.00012 0.00011 0.00014 0.00017 0.00004 0.00029 0.00014 0.00002 0.00026 -0.00009 -0.00012 -0.00011 -0.00014 0.00008 0.00011 0.00010 0.00013 0.00005 0.00017 0.00029 0.00003 0.00015 0.00027 0.00009 0.00025 0.00004 0.00020 -0.00008 -0.00023 -0.00003 -0.00019 0.00013 0.00031 0.00003 0.00021 -0.00013 -0.00029 -0.00003 -0.00018 0.00002 -0.00015 0.00007 -0.00009 0.00003 -0.00015 0.00007 -0.00011 -0.00004 0.00013 -0.00007 0.00009 -0.00002 0.00013 -0.00005 0.00010 3.40733 2.72997 2.59057 2.73012 2.59062 2.57169 2.57162 2.58558 2.55286 2.58556 2.55292 2.68195 2.68203 2.87033 2.68196 2.68204 2.87032 2.65487 2.65493 2.65483 2.65489 2.66840 2.07160 2.66843 2.07159 2.66833 2.07161 2.66835 2.07161 2.06778 2.06777 2.06777 2.06777 2.09262 2.08634 2.08638 2.08634 2.09261 2.08638 2.08763 2.08753 1.99671 1.97331 1.97329 2.06480 2.10913 2.10902 2.06480 2.10913 2.10902 2.07450 2.07493 2.12993 2.07445 2.07491 2.12999 2.11662 2.08540 2.08116 2.11662 2.08542 2.08114 2.11665 2.08537 2.08117 2.11664 2.08539 2.08115 2.06917 2.09623 2.11779 2.06915 2.09628 2.11776 2.06914 2.09625 2.11779 2.06912 2.09630 2.11776 1.93849 1.94654 1.94653 1.87198 1.87189 1.88487 1.94655 1.93846 1.94654 1.87198 1.88486 1.87190 2.09256 1.99602 2.19460 2.09259 1.99600 2.19460 2.02464 2.02468 2.23386 1.61885 -1.61472 0.00098 -3.14029 1.61893 -1.61464 0.00106 -3.14066 -3.14137 -0.00015 -3.14139 0.00035 -3.14156 -0.00011 -3.14082 -0.00040 3.14097 -0.00027 3.14099 0.00057 0.00070 3.13998 -3.11765 0.02163 -0.00074 -3.14006 3.11760 -0.02172 1.56320 -0.52393 -2.63296 -1.55455 2.64150 0.53247 0.00073 3.14000 -3.11760 0.02167 -0.00078 -3.14009 3.11755 -0.02176 -0.52411 1.56302 -2.63315 2.64133 -1.55472 0.53230 3.05776 -0.08232 0.01119 -3.12890 -3.05778 0.08247 -0.01123 3.12902 3.05769 -0.08237 0.01111 -3.12895 -3.05772 0.08252 -0.01116 3.12908 -0.00576 3.13431 3.13814 -0.00498 -0.00574 3.13431 3.13817 -0.00496 0.00585 -3.13439 -3.13801 0.00493 0.00584 -3.13439 -3.13804 0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000022 0.003618 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.899945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 23 9 21 10 22 21 22 22 23 21 23 11 13 19 12 14 20 15 16 17 18 15 24 17 25 16 26 18 27 28 29 30 31 32 33 34 35 36 37 1.803 1.4446 1.3708 1.4448 1.3708 1.361 1.361 1.3682 1.3509 1.3682 1.351 1.4193 1.4193 1.5189 1.4193 1.4193 1.5189 1.4049 1.405 1.4049 1.4049 1.412 1.0963 1.412 1.0963 1.412 1.0963 1.412 1.0963 1.0942 1.0942 1.0942 1.0942 1.1074 1.104 1.1041 1.104 1.1074 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 21 22 21 11 11 13 12 12 14 2 2 15 3 3 17 7 7 15 8 8 17 7 7 16 8 8 18 9 9 11 9 9 13 10 10 12 10 10 14 7 7 7 32 32 33 8 8 8 35 35 36 2 2 4 3 3 4 1 1 5 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 21 22 22 23 23 13 19 19 14 20 20 15 16 16 17 18 18 15 24 24 17 25 25 16 26 26 18 27 27 11 28 28 13 29 29 12 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 6 6 4 5 5 5 6 6 119.6183 119.6028 114.3886 113.0593 113.0555 118.2982 120.8469 120.8412 118.299 120.8464 120.8408 118.8611 118.8844 122.0349 118.859 118.8801 122.0411 121.2783 119.4797 119.2418 121.2779 119.4813 119.2407 121.2789 119.4784 119.2425 121.2789 119.48 119.241 118.5535 120.0996 121.3468 118.553 120.1014 121.3455 118.5504 120.1002 121.3493 118.5496 120.1025 121.3479 111.0653 111.5283 111.5278 107.252 107.2471 108.0061 111.5289 111.0634 111.5282 107.2527 108.0054 107.248 119.8806 114.3684 125.7509 119.884 114.3663 125.7498 116.0022 116.0018 127.9959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 9 9 22 22 10 10 22 22 21 21 23 23 22 22 23 23 21 21 13 13 19 19 11 11 19 19 11 11 11 13 13 13 14 14 20 20 12 12 20 20 12 12 12 14 14 14 2 2 16 16 2 2 15 15 3 3 18 18 3 3 17 17 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 21 21 10 10 22 22 21 21 22 22 22 22 23 23 21 21 23 23 11 11 11 11 13 13 13 13 19 19 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 15 16 4 6 17 18 4 5 2 6 3 5 3 4 1 6 2 4 1 5 15 24 15 24 16 26 16 26 32 33 34 32 33 34 17 25 17 25 18 27 18 27 35 36 37 35 36 37 11 28 11 28 13 29 13 29 12 30 12 30 14 31 14 31 9 28 9 28 10 30 10 30 9 29 9 29 10 31 10 92.7389 -92.5341 0.0737 -179.9821 92.7424 -92.5329 0.0507 -179.9329 -180.0168 0.0458 -180.0017 -0.0201 -180.0452 -0.0277 -180.0613 0.0612 180.0404 -0.0192 180.0826 -0.0398 0.0444 179.9148 -178.6223 1.2481 -0.0475 -179.9192 178.6193 -1.2524 89.5552 -30.0217 -150.8743 -89.0775 151.3456 30.493 0.0469 179.9159 -178.619 1.2499 -0.0495 -179.9201 178.6166 -1.2541 -30.0326 89.5444 -150.885 151.3355 -89.0875 30.4831 175.1921 -4.7308 0.639 -179.2839 -175.1938 4.7387 -0.642 179.2905 175.1854 -4.7374 0.6352 -179.2876 -175.1867 4.7445 -0.6377 179.2936 -0.3309 179.591 179.7984 -0.2797 -0.3306 179.5912 179.8001 -0.278 0.3369 -179.5947 -179.7911 0.2773 0.3356 -179.5948 -179.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.65379999999976 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.917493 0.000000 4.917544 4.626192 0.000000 4.389287 2.313568 2.313694 0.000000 2.604054 4.056370 2.313818 2.399580 0.000000 2.604049 2.313773 4.056439 2.399553 2.399548 0.000000 8.753490 4.150792 6.088186 4.624572 7.022788 6.247440 0.000000 8.742702 6.059379 4.150844 4.605716 6.240200 7.003403 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97490 1.00903 1.10343 0.89111 1.78251 1.80484 1.80099 0.22808 0.22625 0.22732 0.67501 0.96048 0.90231 0.49223 0.93283 0.92314 1.13220 0.85944 0.94123 0.88658 1.05275 1.13884 1.29382 0.15996 0.31948 0.44623 1.13221 0.85942 0.94210 0.89069 1.05142 1.13815 1.29011 0.16847 0.31337 0.44539 1.15963 0.83032 0.88682 0.70056 1.14841 0.91952 0.91448 0.26939 -0.07088 0.31388 1.15967 0.83035 0.88755 0.71153 0.96921 1.09311 0.90190 -0.05448 0.13813 0.28085 1.15967 0.83034 0.88809 0.71068 0.96734 1.09570 0.90235 -0.06195 0.14152 0.27972 1.17437 0.81401 0.76104 0.35215 0.91473 0.76129 0.92764 -0.13510 0.19915 -0.25723 1.17437 0.81401 0.76116 0.35164 0.91537 0.76094 0.92732 -0.13501 0.19943 -0.25680 1.17430 0.81393 0.77492 0.28430 0.75334 0.86011 0.97355 -0.08703 0.18504 -0.13880 1.17432 0.81390 0.77599 0.28561 0.74460 0.86297 0.97717 -0.09034 0.18532 -0.14828 1.17435 0.81403 0.75255 0.53279 0.92392 0.77292 0.93832 0.09762 0.24157 0.13475 1.17435 0.81403 0.75267 0.53355 0.92389 0.77212 0.93883 0.09704 0.24056 0.13549 1.17435 0.81403 0.75253 0.53279 0.92388 0.77298 0.93836 0.09720 0.24154 0.13421 1.17435 0.81403 0.75267 0.53351 0.92390 0.77214 0.93881 0.09665 0.24053 0.13499 1.17434 0.81403 0.75394 0.52158 0.93552 0.77228 0.93128 0.08194 0.23515 0.13550 1.17434 0.81403 0.75392 0.52162 0.93546 0.77231 0.93134 0.08176 0.23513 0.13585 1.17433 0.81403 0.75374 0.52057 0.93690 0.77380 0.93376 0.08391 0.23258 0.13429 1.17433 0.81403 0.75373 0.52053 0.93690 0.77383 0.93381 0.08363 0.23255 0.13466 1.17415 0.81429 0.72540 0.71956 0.88573 0.93198 0.93861 0.14259 0.22873 0.24624 1.17415 0.81429 0.72537 0.71990 0.88526 0.93228 0.93901 0.14219 0.22805 0.24666 1.17435 0.81425 0.79225 0.22051 0.89765 0.84121 0.80344 0.10086 0.13261 0.17931 1.17435 0.81425 0.79250 0.22025 0.89766 0.84205 0.80226 0.10341 0.12973 0.17946 1.17431 0.81421 0.77962 0.46660 0.87659 0.90305 0.80576 0.01090 0.30442 0.22301 0.52004 0.24072 0.52000 0.24002 0.52003 0.24076 0.52000 0.24005 0.51698 0.23722 0.51699 0.23724 0.51669 0.23463 0.51670 0.23464 0.51173 0.24677 0.51406 0.26678 0.51401 0.26677 0.51399 0.26631 0.51172 0.24673 0.51396 0.26625 -6.1148 -0.1343 0.0001 6.1163 -140.2458 -153.3274 -125.0146 0.2016 0.0003 0.0064 -0.7165 -13.7981 14.5147 0.2016 0.0003 0.0064 -174.5994 -1.6917 0.0234 -67.6029 -0.0919 0.0072 -32.8421 -0.5868 0.0045 0.0047 -7185.2069 -3232.9474 -580.6568 0.1817 0.0392 -2.1075 -0.0274 0.0911 0.0255 -1778.4435 -1247.8704 -571.0464 -0.0370 0.0342 -1.0084 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 0 313.65379999999976 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985709 0.000000 4.985673 4.723849 0.000000 4.499118 2.364393 2.364428 0.000000 2.685463 4.095127 2.301941 2.429032 0.000000 2.685512 2.301921 4.095229 2.429092 2.428442 0.000000 9.061977 4.262294 6.642270 4.965496 7.391315 6.425764 0.000000 9.061929 6.641889 4.262414 4.965308 6.425775 7.391201 5.493312 0.000000 6.316126 1.444553 4.995030 2.763800 5.003252 3.644071 2.820496 5.877115 0.000000 6.316176 4.994799 1.444754 2.763665 3.644172 5.003270 5.877224 2.820423 4.839728 0.000000 8.437468 3.738757 6.258996 4.499561 6.854198 5.833370 1.419253 5.597235 2.421568 5.628690 0.000000 8.437407 6.258368 3.738892 4.499277 5.833188 6.853799 5.596899 1.419257 5.628281 2.421517 5.865788 0.000000 8.437311 3.738935 6.254544 4.496555 6.851854 5.833004 1.419290 5.588271 2.421558 5.622479 2.436903 5.326967 0.000000 8.437292 6.254435 3.739048 4.496463 5.833222 6.852045 5.588628 1.419293 5.622675 2.421501 5.327673 2.436919 5.850663 0.000000 7.082137 2.453518 5.450118 3.440246 5.681351 4.483690 2.467592 5.800457 1.404920 5.122772 1.412015 5.894054 2.825521 5.355361 0.000000 7.082008 2.453841 5.445042 3.436360 5.678573 4.483268 2.467599 5.791791 1.404954 5.115967 2.825534 5.353271 1.411977 5.880249 2.457986 0.000000 7.082073 5.449495 2.453643 3.439924 4.483442 5.680909 5.800198 2.467601 5.122371 1.404894 5.894094 1.412027 5.354744 2.825542 5.584616 5.006912 0.000000 7.081990 5.445012 2.453934 3.436285 4.483542 5.678844 5.792199 2.467613 5.116227 1.404924 5.354014 2.825563 5.880327 1.411992 5.007613 5.571436 2.458011 0.000000 10.561255 5.780086 7.828370 6.366534 8.794044 7.937662 1.518867 5.892137 4.339201 6.883540 2.555747 6.165769 2.555708 6.157013 3.859387 3.859336 6.670229 6.662105 0.000000 10.561214 7.828010 5.780204 6.366379 7.937679 8.793940 5.892136 1.518870 6.883455 4.339130 6.166098 2.555748 6.156666 2.555708 6.670472 6.661724 3.859398 3.859351 5.899958 0.000000 3.931835 1.370783 3.561874 1.361023 2.725415 1.368238 5.130707 6.236244 2.433733 4.122558 4.585676 5.764397 4.584739 5.761419 3.303791 3.302548 4.731058 4.727470 6.629879 7.579721 0.000000 3.931827 3.561789 1.370835 1.360963 1.368243 2.725467 6.236425 5.130663 4.122627 2.433762 5.764694 4.585660 5.761473 4.584676 4.731363 4.727485 3.303776 3.302462 7.579882 6.629849 2.287864 0.000000 1.803041 3.503536 3.503540 2.696078 1.350934 1.351003 7.364071 7.363998 4.701697 4.701724 6.776159 6.775602 6.774792 6.775217 5.471843 5.470202 5.471166 5.470747 8.844341 8.844279 2.268283 2.268280 0.000000 9.142256 4.618991 6.866749 5.272205 7.546751 6.609333 2.178853 5.898879 3.414408 6.173833 1.096261 6.400394 3.432605 5.503956 2.169769 3.921782 6.542473 5.660447 2.759883 6.316492 5.405669 6.459515 7.507936 0.000000 9.142165 6.865951 4.619111 5.271875 6.609021 7.546151 5.898284 2.178873 6.173224 3.414357 6.400153 1.096259 5.502974 3.432628 6.542209 5.659467 2.169767 3.921809 6.315899 2.759906 6.459138 5.405657 7.507064 6.983253 0.000000 9.142019 4.619277 6.859490 5.267628 7.542956 6.608781 2.178878 5.883646 3.414416 6.163699 3.432596 5.497155 1.096267 6.380376 3.921775 2.169747 5.656265 6.524968 2.759781 6.299998 5.404270 6.454383 7.505751 4.341968 5.453183 0.000000 9.141995 6.859537 4.619364 5.267589 6.609096 7.543311 5.884226 2.178896 6.164075 3.414357 5.498095 3.432619 6.380583 1.096265 5.657075 6.525081 3.921794 2.169743 6.300584 2.759805 6.454390 5.404184 7.506459 5.454444 4.342004 6.959019 0.000000 6.789114 2.671533 5.504523 3.579548 5.546571 4.342664 3.464065 6.242041 2.170953 5.334090 2.190579 6.445143 3.919623 5.559739 1.094221 3.442915 6.037454 5.072514 4.744781 7.174927 3.345514 4.734038 5.282008 2.516869 7.210018 5.015842 5.748497 0.000000 6.788868 2.672079 5.495574 3.572904 5.541505 4.341896 3.464066 6.227732 2.171002 5.322464 3.919635 5.550730 2.190529 6.427399 3.442921 1.094219 5.065322 6.020791 4.744695 7.160482 3.343333 4.727137 5.278987 5.015848 5.743284 2.516822 7.189908 4.335406 0.000000 6.788988 5.503677 2.671596 3.579121 4.342155 5.545811 6.241567 3.464088 5.333443 2.170933 6.444944 2.190612 5.558901 3.919638 6.037211 5.071566 1.094216 3.442918 7.174491 4.744813 4.733598 3.345483 5.280784 7.210036 2.516899 5.747475 5.015856 6.545941 4.891603 0.000000 6.788838 5.495779 2.672098 3.572909 4.342347 5.542045 6.228361 3.464091 5.322951 2.170982 5.551713 3.919659 6.427702 2.190564 5.066284 6.021018 3.442928 1.094214 7.161076 4.744729 4.727223 3.343192 5.280010 5.744518 5.015870 7.190021 2.516848 4.892852 6.527603 4.335379 0.000000 11.149772 6.232861 8.769323 7.141821 9.565657 8.481775 2.177701 6.999211 4.837707 7.898475 3.086588 7.243620 3.083139 7.237541 4.353584 4.351077 7.701885 7.696160 1.107390 6.981994 7.234705 8.412485 9.490844 3.194986 7.361819 3.189034 7.351083 5.195216 5.191521 8.152018 8.142384 0.000000 10.938352 6.284674 7.949428 6.665579 9.062451 8.363464 2.180950 5.685157 4.859520 6.920491 2.721041 6.209177 3.430343 5.837547 4.113578 4.617608 6.819110 6.479587 1.104033 5.552194 7.039461 7.812186 9.200261 2.516836 6.447949 3.756102 5.796404 4.830347 5.576211 7.465787 6.911794 1.780556 0.000000 10.937149 6.284918 7.942648 6.661645 9.058585 8.362617 2.180961 5.671618 4.859548 6.911699 3.428922 5.835671 2.722860 6.187478 4.616577 4.114791 6.479184 6.800493 1.104055 5.536757 7.037980 7.807373 9.198018 3.753818 5.802391 2.520260 6.418982 5.574723 4.832140 6.918821 7.442760 1.780519 1.786449 0.000000 10.938295 7.948851 6.284841 6.665363 8.363384 9.062144 5.684754 2.180961 6.920135 4.859479 6.209079 2.721093 5.836879 3.430321 6.818986 6.478950 4.113636 4.617617 5.551748 1.104034 7.811920 7.039451 9.199922 6.448055 2.516945 5.795508 3.756075 7.465840 6.911001 4.830448 5.576222 6.599634 5.329279 5.003412 0.000000 11.149687 8.768931 6.232880 7.141605 8.481742 9.565517 6.999207 2.177676 7.898365 4.837574 7.244027 3.086484 7.237101 3.083181 7.702199 7.695677 4.353491 4.351097 6.981998 1.107384 8.412282 7.234610 9.490734 7.362565 3.194866 7.350338 3.189168 8.152590 8.141620 5.195125 5.191589 8.054644 6.600153 6.586829 1.780562 0.000000 10.937157 7.942550 6.285062 6.661626 8.362765 9.058712 5.672023 2.180969 6.911923 4.859498 5.836331 3.428962 6.187564 2.722824 6.479698 6.800495 4.616625 4.114789 5.537202 1.104055 7.807367 7.037986 9.198270 5.803300 3.753894 6.418878 2.520209 6.919460 7.442570 5.574796 4.832150 6.587332 5.004250 5.296997 1.786443 1.780524 0.000000 0.2938259 0.1643174 0.1141898 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= 252 253 254 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12477 LenP2D= 39019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 251 252 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1429.13610767438 -1428.20380768789 0.932299986491 -1429.52102687496 -1.317219187066 -1429.55766548892 -0.036638613960 -1429.57643237432 -0.018766885407 -1429.58131556680 -0.004883192472 -1429.58148090549 -0.000165338692 -1429.58150726357 -0.000026358083 -1429.58151098043 -0.000003716860 -1429.58106121667 0.000449763765 -1429.58106665242 -0.000005435752 -1429.58106585779 0.000000794623 -1429.58106689258 -0.000001034785 -1429.58106690704 -0.000000014461 -1429.58106691112 -0.000000004075 -1429.58106691135 -0.000000000236 -1429.58106691145 -0.000000000102 -1429.58106691147 -0.000000000016 -1429.58106691 18 1.425309977798e+03 -7.332629036204e+03 2.487392997332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40575167e+00 -5.28549616e-02 4.07026863e-05 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 17 8 8 7 7 7 6 6 6 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 0.042232538 0.000239696 -0.000003663 0.057235360 0.002949608 -0.000060666 0.044923482 -0.005177591 0.000078571 -0.004363013 -0.002229090 0.000029080 0.007337081 -0.014036100 0.000013102 0.009461761 0.013392928 0.000054306 -0.014452374 -0.003218205 0.000088203 -0.014225593 0.003164743 0.000074293 -0.043918423 -0.001981778 0.000171414 -0.023030382 0.000722866 -0.000132607 0.005104175 0.001446128 0.005972684 0.004260316 -0.001397371 -0.006956214 0.005225538 0.001431346 -0.006071318 0.004176608 -0.001359441 0.006885851 0.004985419 0.002184153 0.011589337 0.005020889 0.002192325 -0.011632073 0.000439682 -0.002139141 -0.015453923 0.000600310 -0.002149818 0.015460736 -0.007854433 -0.004136586 0.000004176 -0.007852720 0.004122877 -0.000040305 -0.019229624 0.024591794 -0.000108745 -0.013951727 -0.017825398 0.000042786 -0.019896546 -0.000835406 -0.000045085 -0.003959276 -0.000400990 0.004617132 -0.004043066 0.000417056 -0.004548327 -0.003959353 -0.000406759 -0.004613577 -0.004054516 0.000414977 0.004557870 0.005334714 -0.000103399 0.004089429 0.005318399 -0.000113884 -0.004113996 0.005413377 0.000141370 -0.003987241 0.005404342 0.000152508 0.004019534 -0.006619947 0.005661208 -0.000034472 -0.003623255 -0.000485705 0.005479473 -0.003631889 -0.000504977 -0.005445527 -0.003609471 0.000483158 -0.005428811 -0.006587577 -0.005715796 0.000034111 -0.003610805 0.000508693 0.005414463 0.057235360 0.011361792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.60374817546 -1429.60376229659 -0.000014121131 -1429.60376130507 0.000000991521 -1429.60376249201 -0.000001186947 -1429.60376250691 -0.000000014896 -1429.60376250945 -0.000000002540 -1429.60376250966 -0.000000000209 -1429.60376250969 -0.000000000033 -1429.60376250969 -0.000000000001 -1429.60376251 9 1.423769928872e+03 -7.161951638462e+03 2.403105921031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 V V V V V V V V V V V V -100.715593 -18.834553 -18.834547 -14.038709 -14.036606 -14.036601 -10.062978 -10.062964 -10.046033 -9.980030 -9.980025 -9.930027 -9.930020 -9.923357 -9.923350 -9.923336 -9.923328 -9.919682 -9.919674 -9.919664 -9.919656 -9.903483 -9.903480 -9.194601 -7.020713 -7.007188 -7.005336 -1.041202 -1.027542 -0.963954 -0.869425 -0.858575 -0.795972 -0.794545 -0.780224 -0.719883 -0.719341 -0.693363 -0.693293 -0.659095 -0.657206 -0.614039 -0.610985 -0.570905 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97513 1.00948 1.10117 0.90373 1.78121 1.80443 1.80136 0.22878 0.22673 0.22767 0.65063 0.95000 0.90262 0.53666 0.95209 0.94877 1.13230 0.85935 0.94612 0.90222 1.04362 1.11983 1.28302 0.21041 0.30259 0.44830 1.13230 0.85935 0.94615 0.90230 1.04533 1.11797 1.28301 0.21238 0.30071 0.44831 1.15967 0.83036 0.88303 0.71724 1.14190 0.90333 0.91492 0.28827 -0.08361 0.31819 1.15974 0.83030 0.89077 0.72936 0.95388 1.08478 0.89874 -0.04536 0.14223 0.28782 1.15974 0.83030 0.89078 0.72941 0.95212 1.08648 0.89874 -0.04848 0.14538 0.28783 1.17443 0.81407 0.75943 0.38874 0.90039 0.75463 0.91301 -0.12174 0.20241 -0.23337 1.17443 0.81407 0.75943 0.38874 0.90008 0.75494 0.91300 -0.12125 0.20190 -0.23337 1.17445 0.81397 0.77385 0.33777 0.70850 0.85506 0.96562 -0.09842 0.19416 -0.14792 1.17445 0.81397 0.77385 0.33787 0.70849 0.85500 0.96562 -0.09814 0.19389 -0.14794 1.17440 0.81407 0.75293 0.54617 0.91120 0.76662 0.93128 0.09054 0.24371 0.12888 1.17440 0.81407 0.75293 0.54618 0.91089 0.76691 0.93129 0.09095 0.24329 0.12889 1.17440 0.81407 0.75291 0.54624 0.91126 0.76663 0.93125 0.09041 0.24353 0.12830 1.17440 0.81407 0.75291 0.54625 0.91097 0.76692 0.93125 0.09088 0.24311 0.12829 1.17437 0.81407 0.75366 0.53706 0.92445 0.77171 0.92650 0.08247 0.23538 0.13209 1.17437 0.81407 0.75366 0.53700 0.92437 0.77169 0.92660 0.08208 0.23542 0.13240 1.17437 0.81407 0.75366 0.53706 0.92416 0.77199 0.92651 0.08284 0.23502 0.13207 1.17437 0.81407 0.75367 0.53699 0.92408 0.77197 0.92661 0.08240 0.23505 0.13240 1.17419 0.81434 0.72352 0.73086 0.86972 0.92655 0.93584 0.14424 0.23303 0.25223 1.17419 0.81434 0.72352 0.73086 0.86980 0.92647 0.93585 0.14441 0.23285 0.25223 1.17441 0.81428 0.79285 0.23591 0.88412 0.83705 0.79493 0.11002 0.11669 0.18476 1.17441 0.81428 0.79284 0.23590 0.88464 0.83655 0.79493 0.11168 0.11499 0.18476 1.17441 0.81425 0.77226 0.50483 0.84324 0.89218 0.79041 0.01419 0.28710 0.22297 0.51544 0.25016 0.51544 0.25015 0.51543 0.25020 0.51543 0.25019 0.51160 0.23883 0.51161 0.23891 0.51159 0.23883 0.51160 0.23890 0.50644 0.25388 0.50994 0.26406 0.50991 0.26404 0.50994 0.26406 0.50644 0.25388 0.50991 0.26404 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 Cl O O N N N C C C 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 0.031718 -0.247778 -0.247815 -0.073300 0.067737 0.067698 0.448010 0.448025 0.422960 0.422934 -0.359793 -0.359791 -0.358998 -0.359040 -0.351764 -0.351661 -0.351760 -0.351615 -0.804523 -0.804522 0.054977 0.055012 -0.315852 0.234406 0.234414 0.234372 0.234378 0.249569 0.249485 0.249576 0.249495 0.239676 0.225994 0.226050 0.225995 0.239676 0.226053 0.00000 -3.10869701e+00 -1.31492207e-02 4.88115155e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9015 -0.0334 0.0001 7.9016 -144.5968 -148.2340 -124.7912 0.0028 0.0023 0.0648 -5.3894 -9.0267 14.4161 0.0028 0.0023 0.0648 -235.2501 -1.9970 -0.0033 -95.4288 -0.4437 0.0092 -37.6506 -0.3817 0.0134 -0.0133 -7519.0367 -4436.0593 -589.1005 -7.6898 0.0028 -6.1382 -0.8231 -0.1131 -1.0573 -1928.1909 -1283.8437 -747.0479 -0.2608 -0.0376 -2.3183 0 -1429.6037625 4.195E-9 4.215E-5 -4.0069138,-6.7111336,10.7180474,0.0020678,0.0016965,0.0481779 C01 [X(C17H14Cl1N3O2)] -3.108697 -0.0131492 0.0000488 @ -0.000010692 -0.000003248 -0.000058642 0.000023635 0.000086564 0.000042294 -0.000058095 -0.000044789 -0.000009420 0.000158733 0.000022781 0.000065863 -0.000050366 -0.000020648 -0.000067805 -0.000048421 -0.000012705 -0.000033827 0.000030463 -0.000013363 0.000001909 0.000026656 0.000012438 -0.000002569 -0.000010532 -0.000003172 0.000005129 0.000093937 -0.000000441 0.000017947 -0.000027569 0.000008580 0.000009444 -0.000027341 -0.000007279 -0.000011077 -0.000023374 0.000014577 -0.000007573 -0.000022702 -0.000010698 0.000014185 0.000013290 -0.000015854 -0.000015209 0.000017882 -0.000023246 0.000014776 0.000009019 0.000011630 0.000011254 -0.000002330 0.000014402 -0.000014206 -0.000026467 0.000031392 -0.000000160 -0.000023002 -0.000029788 0.000000207 -0.000058986 -0.000130173 -0.000153050 -0.000039250 0.000079702 -0.000042866 0.000071005 0.000033037 0.000234716 0.000003585 0.000004755 0.000004917 0.000003416 -0.000003336 -0.000004591 0.000004059 0.000004277 -0.000005285 0.000002702 -0.000002946 0.000004569 -0.000000117 0.000005374 0.000010406 -0.000002213 0.000005021 -0.000011691 -0.000002204 -0.000006716 -0.000012744 -0.000003907 -0.000005463 0.000013069 -0.000000158 -0.000001254 -0.000001792 -0.000003795 -0.000009150 0.000010687 -0.000004393 -0.000012247 -0.000009348 -0.000004694 0.000009090 -0.000010200 -0.000002535 0.000000665 0.000001825 -0.000005240 0.000012230 0.000008857 313.65379999999976 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000035653 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11629.inp" -scrdir="/scratch/" chk=000035653-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035653 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 35 16 16 14 14 14 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 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 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| 0.000235 0.000042 0.030402 0.006854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.724219e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.4719818452 266 620 266 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 37 37 37 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 0 313.65379999999976 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985709 0.000000 4.985674 4.723849 0.000000 4.499119 2.364393 2.364428 0.000000 2.685463 4.095127 2.301942 2.429032 0.000000 2.685512 2.301921 4.095230 2.429093 2.428442 0.000000 9.061977 4.262294 6.642269 4.965496 7.391315 6.425764 0.000000 9.061930 6.641889 4.262414 4.965308 6.425775 7.391201 5.493312 0.000000 6.316126 1.444554 4.995030 2.763799 5.003252 3.644071 2.820496 5.877114 0.000000 6.316177 4.994799 1.444754 2.763665 3.644172 5.003270 5.877224 2.820423 4.839728 0.000000 8.437468 3.738756 6.258996 4.499561 6.854198 5.833370 1.419253 5.597235 2.421567 5.628690 0.000000 8.437408 6.258368 3.738891 4.499277 5.833189 6.853799 5.596899 1.419257 5.628281 2.421517 5.865788 0.000000 8.437312 3.738935 6.254544 4.496555 6.851854 5.833004 1.419291 5.588271 2.421557 5.622479 2.436903 5.326967 0.000000 8.437293 6.254435 3.739048 4.496463 5.833222 6.852045 5.588628 1.419293 5.622675 2.421502 5.327673 2.436919 5.850662 0.000000 7.082138 2.453518 5.450118 3.440246 5.681351 4.483691 2.467591 5.800457 1.404920 5.122773 1.412015 5.894055 2.825521 5.355361 0.000000 7.082009 2.453841 5.445041 3.436360 5.678573 4.483269 2.467599 5.791791 1.404954 5.115967 2.825534 5.353272 1.411977 5.880249 2.457986 0.000000 7.082074 5.449496 2.453643 3.439924 4.483442 5.680910 5.800198 2.467601 5.122371 1.404895 5.894094 1.412027 5.354745 2.825542 5.584617 5.006912 0.000000 7.081990 5.445012 2.453934 3.436286 4.483542 5.678844 5.792198 2.467613 5.116227 1.404924 5.354013 2.825563 5.880327 1.411992 5.007613 5.571436 2.458011 0.000000 10.561256 5.780086 7.828370 6.366534 8.794045 7.937663 1.518868 5.892137 4.339202 6.883540 2.555748 6.165769 2.555708 6.157012 3.859388 3.859336 6.670230 6.662105 0.000000 10.561214 7.828009 5.780204 6.366379 7.937679 8.793940 5.892136 1.518870 6.883455 4.339130 6.166098 2.555748 6.156666 2.555707 6.670472 6.661724 3.859397 3.859350 5.899958 0.000000 3.931835 1.370783 3.561874 1.361022 2.725414 1.368238 5.130707 6.236244 2.433733 4.122558 4.585676 5.764397 4.584740 5.761419 3.303792 3.302548 4.731058 4.727470 6.629880 7.579721 0.000000 3.931827 3.561789 1.370836 1.360964 1.368243 2.725467 6.236425 5.130664 4.122626 2.433762 5.764694 4.585661 5.761474 4.584677 4.731363 4.727485 3.303777 3.302463 7.579882 6.629849 2.287864 0.000000 1.803042 3.503535 3.503540 2.696078 1.350934 1.351002 7.364071 7.363998 4.701696 4.701725 6.776159 6.775602 6.774792 6.775218 5.471843 5.470201 5.471166 5.470748 8.844342 8.844278 2.268282 2.268279 0.000000 9.142256 4.618991 6.866749 5.272205 7.546751 6.609333 2.178853 5.898879 3.414408 6.173833 1.096260 6.400394 3.432605 5.503955 2.169769 3.921782 6.542473 5.660447 2.759883 6.316492 5.405669 6.459515 7.507935 0.000000 9.142166 6.865951 4.619111 5.271875 6.609022 7.546152 5.898284 2.178873 6.173224 3.414357 6.400153 1.096260 5.502974 3.432628 6.542210 5.659466 2.169767 3.921810 6.315898 2.759906 6.459139 5.405658 7.507065 6.983252 0.000000 9.142020 4.619278 6.859490 5.267628 7.542957 6.608781 2.178878 5.883646 3.414416 6.163700 3.432596 5.497156 1.096267 6.380376 3.921775 2.169747 5.656266 6.524968 2.759781 6.299998 5.404270 6.454383 7.505751 4.341968 5.453184 0.000000 9.141995 6.859537 4.619363 5.267589 6.609096 7.543312 5.884226 2.178896 6.164074 3.414356 5.498095 3.432619 6.380583 1.096265 5.657075 6.525080 3.921794 2.169742 6.300584 2.759805 6.454390 5.404184 7.506459 5.454444 4.342003 6.959019 0.000000 6.789114 2.671533 5.504523 3.579548 5.546571 4.342665 3.464065 6.242041 2.170953 5.334090 2.190579 6.445144 3.919623 5.559739 1.094221 3.442915 6.037455 5.072514 4.744782 7.174927 3.345515 4.734038 5.282008 2.516868 7.210018 5.015843 5.748498 0.000000 6.788869 2.672080 5.495574 3.572904 5.541506 4.341896 3.464066 6.227732 2.171002 5.322464 3.919635 5.550731 2.190529 6.427399 3.442921 1.094219 5.065322 6.020791 4.744695 7.160482 3.343334 4.727137 5.278987 5.015848 5.743283 2.516822 7.189908 4.335406 0.000000 6.788988 5.503677 2.671595 3.579121 4.342155 5.545811 6.241567 3.464087 5.333442 2.170933 6.444944 2.190612 5.558902 3.919639 6.037211 5.071566 1.094216 3.442918 7.174491 4.744812 4.733597 3.345484 5.280783 7.210035 2.516900 5.747475 5.015856 6.545941 4.891603 0.000000 6.788838 5.495779 2.672098 3.572910 4.342348 5.542045 6.228361 3.464091 5.322951 2.170982 5.551713 3.919659 6.427702 2.190564 5.066285 6.021018 3.442928 1.094215 7.161076 4.744729 4.727223 3.343192 5.280011 5.744518 5.015871 7.190022 2.516847 4.892852 6.527603 4.335379 0.000000 11.149773 6.232861 8.769323 7.141822 9.565658 8.481775 2.177702 6.999212 4.837707 7.898475 3.086588 7.243620 3.083139 7.237541 4.353584 4.351077 7.701885 7.696159 1.107390 6.981994 7.234705 8.412485 9.490844 3.194986 7.361819 3.189034 7.351083 5.195217 5.191521 8.152018 8.142384 0.000000 10.938353 6.284674 7.949428 6.665579 9.062451 8.363464 2.180949 5.685158 4.859520 6.920491 2.721040 6.209177 3.430343 5.837547 4.113577 4.617607 6.819111 6.479586 1.104033 5.552194 7.039461 7.812186 9.200261 2.516835 6.447949 3.756102 5.796405 4.830347 5.576211 7.465787 6.911794 1.780556 0.000000 10.937150 6.284918 7.942648 6.661646 9.058586 8.362618 2.180962 5.671618 4.859548 6.911700 3.428923 5.835672 2.722860 6.187478 4.616577 4.114791 6.479185 6.800494 1.104054 5.536757 7.037981 7.807374 9.198019 3.753818 5.802391 2.520260 6.418983 5.574723 4.832140 6.918822 7.442761 1.780519 1.786450 0.000000 10.938295 7.948851 6.284840 6.665363 8.363385 9.062144 5.684754 2.180961 6.920135 4.859479 6.209079 2.721093 5.836879 3.430321 6.818986 6.478950 4.113636 4.617617 5.551747 1.104034 7.811920 7.039451 9.199922 6.448055 2.516944 5.795508 3.756075 7.465840 6.911001 4.830448 5.576221 6.599634 5.329279 5.003413 0.000000 11.149688 8.768932 6.232881 7.141606 8.481743 9.565518 6.999207 2.177677 7.898365 4.837574 7.244028 3.086484 7.237101 3.083181 7.702200 7.695677 4.353491 4.351097 6.981998 1.107384 8.412283 7.234611 9.490735 7.362565 3.194866 7.350339 3.189168 8.152591 8.141620 5.195126 5.191589 8.054644 6.600154 6.586829 1.780562 0.000000 10.937158 7.942551 6.285062 6.661627 8.362765 9.058713 5.672023 2.180970 6.911923 4.859498 5.836331 3.428963 6.187564 2.722824 6.479699 6.800495 4.616625 4.114789 5.537201 1.104056 7.807367 7.037987 9.198270 5.803300 3.753895 6.418878 2.520209 6.919461 7.442571 5.574796 4.832150 6.587332 5.004250 5.296998 1.786443 1.780525 0.000000 C17H14ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:19,20,11,13,12,14,15,16,17,18,7,8,9,10,23,21,22,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:37ClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3;s7;s8;s7;s8;s9s11;s9s13;s10s12;s10s14;s7;s8;s2s4s6;s3s4s5;s1s5s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2938259 0.1643174 0.1141898 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= 14535 NPrTT= 74444 LenC2= 12477 LenP2D= 39019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 250 252 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1429.19494545333 -1429.23632811702 -0.041382663688 -1429.54587859491 -0.309550477892 -1429.53861583909 0.007262755818 -1429.59739176990 -0.058775930806 -1429.60357170018 -0.006179930286 -1429.60390531351 -0.000333613327 -1429.60395361911 -0.000048305600 -1429.60395837310 -0.000004753989 -1429.60376155742 0.000196815679 -1429.60376250343 -0.000000946009 -1429.60376223779 0.000000265642 -1429.60376263171 -0.000000393924 -1429.60376264030 -0.000000008585 -1429.60376264180 -0.000000001508 -1429.60376264188 -0.000000000075 -1429.60376264187 0.000000000007 -1429.60376264 17 1.423769926746e+03 -7.161951545714e+03 2.403105874481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061362. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.68D+02 9.25D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.21D+02 3.47D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.15D+00 2.28D-01. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.64D-03 6.25D-03. 88 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.59D-07 9.97D-05. 23 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.16D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.01D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.317 0.002 164.108 -0.007 -0.228 168.491 555.116 0.002 290.385 -0.010 -0.618 359.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801S Fri May 5 12:41:02 2017 -100.71559 -18.83455 -18.83455 -14.03871 -14.03661 -14.03660 -10.06298 -10.06296 -10.04603 -9.98003 -9.98002 -9.93003 -9.93002 -9.92336 -9.92335 -9.92334 -9.92333 -9.91968 -9.91967 -9.91966 -9.91966 -9.90348 -9.90348 -9.19460 -7.02071 -7.00719 -7.00534 -1.04120 -1.02754 -0.96395 -0.86942 -0.85858 -0.79597 -0.79455 -0.78022 -0.71988 -0.71934 -0.69336 -0.69329 -0.65910 -0.65721 -0.61404 -0.61099 -0.57091 -0.57059 -0.56509 -0.55598 -0.53466 -0.51828 -0.50244 -0.46303 -0.44380 -0.44259 -0.43711 -0.43171 -0.41838 -0.41366 -0.40808 -0.39257 -0.39250 -0.38504 -0.38423 -0.38309 -0.37707 -0.36719 -0.36399 -0.35060 -0.35002 -0.33864 -0.33042 -0.33004 -0.31931 -0.31927 -0.31705 -0.31248 -0.28030 -0.28001 -0.26896 -0.25996 -0.24899 -0.24257 -0.24181 -0.24028 -0.22548 -0.22485 -0.09276 -0.08560 -0.05426 -0.05037 -0.04998 -0.04665 -0.02174 0.04123 0.05078 0.05549 0.06796 0.08005 0.08268 0.08627 0.10203 0.10930 0.11937 0.12713 0.12869 0.13030 0.13534 0.13643 0.14228 0.14464 0.14812 0.15592 0.16229 0.16339 0.16995 0.17217 0.17652 0.17681 0.19055 0.19618 0.19964 0.20476 0.22145 0.22164 0.23345 0.24241 0.25094 0.25553 0.25599 0.27114 0.27664 0.28122 0.28188 0.29579 0.29804 0.29957 0.31100 0.31605 0.32121 0.32650 0.32738 0.32895 0.33224 0.33628 0.34998 0.35276 0.35606 0.36786 0.36820 0.37232 0.37290 0.38014 0.38530 0.38605 0.39139 0.39513 0.39703 0.40309 0.40488 0.40712 0.42014 0.42172 0.42941 0.43488 0.45039 0.45193 0.45840 0.47145 0.49098 0.49432 0.50239 0.51201 0.51679 0.52718 0.56396 0.58243 0.58577 0.59332 0.60050 0.60932 0.61681 0.61946 0.62356 0.62511 0.63148 0.63865 0.65012 0.67137 0.67865 0.68123 0.69526 0.71753 0.72993 0.73385 0.73951 0.74390 0.75570 0.78135 0.78813 0.80293 0.81390 0.84899 0.88114 0.88298 0.90001 0.90714 0.91042 0.92228 0.93920 0.95061 0.95096 0.96573 0.97060 0.97458 0.97624 1.02137 1.05059 1.05255 1.06470 1.06962 1.07071 1.07604 1.10925 1.15593 1.16357 1.18039 1.18321 1.21259 1.24102 1.25156 1.27409 1.30869 1.33889 1.35028 1.41727 1.42343 1.45558 1.49983 1.73205 1.81860 5.86523 5.88801 5.89461 8.81732 22.28307 22.29715 22.35594 22.39668 22.40606 22.49592 22.51121 22.55744 22.57008 22.59412 22.59881 22.64164 22.64331 22.67413 22.67765 22.76182 22.76717 31.45218 31.50346 31.50377 41.51996 41.54728 217.72245 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 Cl O O N N N C C C 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 0.031718 -0.247778 -0.247815 -0.073299 0.067737 0.067698 0.448021 0.448015 0.422958 0.422936 -0.359796 -0.359784 -0.359004 -0.359037 -0.351763 -0.351660 -0.351761 -0.351616 -0.804524 -0.804521 0.054986 0.055003 -0.315852 0.234407 0.234412 0.234374 0.234378 0.249566 0.249483 0.249577 0.249497 0.239675 0.225994 0.226050 0.225995 0.239677 0.226052 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 22 23 Cl O O N N N C C C C C C C C C C C C C C C C C 0.031718 -0.247778 -0.247815 -0.073299 0.067737 0.067698 0.448021 0.448015 0.422958 0.422936 -0.125389 -0.125373 -0.124630 -0.124660 -0.102197 -0.102177 -0.102184 -0.102118 -0.112804 -0.112796 0.054986 0.055003 -0.315852 0.00000 3.10872688e+00 9.08704703e-05 1.77116206e-04 3.20317021e+02 1.82421825e-03 1.64107529e+02 -6.57166673e-03 -2.27815513e-01 1.68490694e+02 -50.3740 -39.3221 -21.1930 -10.7261 -2.7352 -0.0015 0.0006 0.0018 4.8333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.2165 -39.3071 -21.1610 12.6614 14.1989 29.1359 34.3331 50.6676 119.7842 149.0255 157.8927 167.4742 168.9730 171.5299 230.2645 302.1582 304.6903 310.6721 326.4163 395.1605 405.4913 408.0020 410.6119 411.0158 413.0493 466.5520 492.2880 539.1890 540.0879 615.7290 632.1666 632.4414 632.8341 644.8379 684.7766 704.4359 706.7436 722.4176 753.7080 785.5743 802.0937 810.3300 829.1514 829.8022 833.7437 834.9701 877.9200 910.8403 945.5905 948.2480 966.4753 967.9151 986.8057 986.8237 999.1781 1007.8205 1008.6070 1047.3391 1048.2002 1112.0649 1112.6422 1153.2882 1153.7194 1180.4986 1184.4872 1217.8455 1220.5790 1221.1819 1223.3070 1296.7478 1296.9251 1302.2094 1374.5992 1374.7222 1391.3520 1398.0226 1398.7815 1401.7900 1402.0553 1439.2583 1452.8333 1472.3494 1472.6692 1472.9879 1474.6678 1496.0043 1496.4586 1602.2592 1602.3429 1614.5445 1615.1541 2977.6134 2977.7599 3058.9695 3059.4289 3087.3365 3087.4798 3130.8058 3130.9925 3133.0204 3133.2612 3165.4921 3165.6925 3169.0880 3169.2184 1.0319 1.0301 4.3835 4.1906 3.5442 4.6269 7.7387 5.1130 4.2537 10.5654 4.6311 10.8165 13.2394 12.4665 8.1678 3.3647 3.3268 4.7658 4.7886 8.1410 4.2170 4.1925 2.8988 2.9896 15.6824 3.3946 3.0159 7.5994 5.7146 5.5812 6.9829 7.0007 6.1755 12.2356 12.2829 3.3099 3.6562 4.8168 4.5233 12.5109 5.6156 2.7432 1.5386 1.2495 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