Gaussian 09 GINC-KIMIK2031 CBGUSER 000101404 EM64L-G09RevD.01 28-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 361.6735999999998 0 1 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6143.inp" -scrdir="/scratch/" chk=000101404.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101404 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 32 16 16 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 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 1 2 2 2 2 5 6 7 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 24 24 24 23 3 4 9 13 10 11 10 11 12 25 14 15 14 15 16 17 21 22 19 26 20 27 19 20 24 28 29 23 30 23 31 32 33 34 1.7213 1.4582 1.4578 1.723 1.7458 1.2531 1.2531 1.2531 1.2532 1.4383 1.0294 1.4234 1.4234 1.3934 1.3935 1.3948 1.3949 1.3948 1.3947 1.395 1.0863 1.3949 1.0867 1.3949 1.3949 1.4912 1.0868 1.0868 1.3949 1.0878 1.3948 1.088 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 12 5 5 7 6 6 8 9 9 14 2 2 16 10 10 12 11 11 12 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 14 14 23 15 15 23 1 1 21 18 18 18 32 32 33 2 2 2 2 2 2 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 9 13 9 13 13 12 25 25 7 14 14 8 15 15 14 15 15 16 17 17 12 21 21 12 22 22 19 26 26 20 27 27 20 24 24 18 28 28 18 29 29 23 30 30 23 31 31 21 22 22 32 33 34 33 34 34 118.7965 108.0822 107.7417 109.5518 108.6712 102.8118 118.071 113.9049 111.9586 122.3024 118.8479 118.8497 122.3055 118.8438 118.8507 119.9023 119.904 120.1937 120.008 119.9956 119.9963 121.317 118.7787 119.9042 121.3038 118.7922 119.904 120.0018 121.2859 118.7111 119.9997 121.385 118.6004 119.9879 120.0175 119.9946 120.0041 119.3154 120.6804 120.0101 119.3119 120.6768 119.9989 121.493 118.5081 120.0036 121.4825 118.5139 119.9934 120.0111 119.9956 111.1383 111.1582 110.0716 106.9858 108.7013 108.6841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 9 9 2 2 25 25 5 5 7 7 6 6 8 8 9 9 15 15 9 9 14 14 2 2 17 17 2 2 16 16 10 10 12 12 11 11 12 12 13 13 26 26 13 13 27 27 20 20 24 24 19 19 24 24 19 19 19 20 20 20 14 14 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23 23 12 25 12 25 12 25 16 17 16 17 16 17 14 15 14 15 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 19 26 19 26 20 27 20 27 23 30 23 30 23 31 23 31 18 28 18 28 18 29 18 29 16 28 16 28 17 29 17 29 32 33 34 32 33 34 1 22 1 22 1 21 1 21 -118.2776 16.1439 12.5425 146.9641 127.9569 -97.6216 -24.0168 155.9087 -153.9553 25.9702 89.9972 -90.0774 82.5118 -97.4569 -52.7379 127.2934 179.9831 0.0021 -0.0428 179.9761 179.9891 0.0054 -0.0353 179.981 0.0554 -179.9637 -179.9759 0.0049 -0.0207 179.9628 -179.9894 -0.0059 179.9177 -0.4993 -0.0077 179.5753 -179.917 -1.3408 0.0085 178.5846 179.9859 -0.0098 0.0046 -179.9911 179.9813 -0.0129 -0.0026 -179.9968 0.0 -179.9876 -179.5937 0.4187 -0.0015 179.6145 -178.617 0.999 0.007 179.9944 179.9781 -0.0345 -0.0063 -179.6169 -179.9774 0.412 -149.2729 -30.2282 90.2451 30.6982 149.7429 -89.7838 -179.9629 -0.0131 0.0329 179.9827 179.9619 0.0121 -0.0438 -179.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 14878 NPrTT= 75998 LenC2= 12384 LenP2D= 38497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.21D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00262 0.00680 0.00917 0.01460 0.01642 0.01760 0.01898 0.01927 0.02015 0.02084 0.02116 0.02134 0.02154 0.02156 0.02157 0.02157 0.02161 0.02161 0.02164 0.02180 0.02198 0.02539 0.04151 0.05563 0.07160 0.07332 0.09147 0.09796 0.09999 0.10327 0.12819 0.14024 0.15509 0.15867 0.15973 0.15998 0.16000 0.16002 0.16006 0.16020 0.16114 0.16195 0.18136 0.19419 0.22010 0.22458 0.23339 0.23594 0.23851 0.23971 0.24459 0.24872 0.24920 0.24994 0.25074 0.25507 0.26284 0.28282 0.29932 0.32749 0.33741 0.34184 0.34201 0.34290 0.34428 0.35053 0.35143 0.35183 0.35188 0.35242 0.35691 0.38468 0.41032 0.41433 0.42317 0.42458 0.42563 0.43379 0.44134 0.45740 0.45857 0.46291 0.46457 0.46525 0.46626 0.47120 0.50586 0.59063 0.68309 0.76973 0.80904 0.81641 0.83902 0.90610 0.95891 RFO step: Lambda=-3.03219199D-08. 1 2 0.00144619 0.00000092 0.00000068 0.00000012 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 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 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 3.41657 3.06730 3.05926 3.73716 3.54615 2.43235 2.43665 2.47368 2.43848 2.60032 1.97790 2.78367 2.80075 2.75333 2.73570 2.65543 2.64998 2.66456 2.65908 2.66637 2.06789 2.66662 2.06448 2.68541 2.68445 2.86544 2.07037 2.07014 2.64366 2.06538 2.65243 2.06551 2.08522 2.08518 2.09236 2.12080 1.74582 1.88138 1.87622 1.95137 1.86247 2.12650 1.84436 1.96793 2.13302 2.07369 2.07647 2.15311 2.05769 2.07058 2.12069 2.17042 1.99207 2.03314 2.08138 2.16723 2.12407 2.01288 2.14621 2.13776 2.00056 2.14100 2.04636 2.11487 2.12170 2.04436 2.11646 2.12236 2.07267 2.10525 2.10501 2.11621 2.07861 2.08836 2.11947 2.07532 2.08838 2.08309 2.06789 2.13216 2.09240 2.06433 2.12603 2.08846 2.08650 2.10788 1.94740 1.94869 1.93089 1.88881 1.87194 1.87272 -1.97838 0.29621 0.25140 2.52599 2.34731 -1.66129 -0.42306 2.66347 -2.79719 0.28934 1.43915 -1.75750 2.19746 -0.94391 -0.02349 3.11833 -3.03385 0.09965 0.11156 -3.03812 2.95109 -0.28252 -0.25274 2.79683 0.05163 -3.08124 -3.09016 0.06015 -0.18929 3.05170 2.95251 -0.08969 3.09598 -0.02170 0.01245 -3.10523 -3.08594 0.05914 -0.00392 3.14117 -3.12594 0.00602 0.00745 3.13941 -2.99744 0.11345 0.05194 -3.12036 -0.01073 3.13657 3.10685 -0.02904 -0.00660 -3.14147 3.13149 -0.00338 0.00104 3.13690 -3.11628 0.01958 0.00797 -3.14039 3.12530 -0.02307 -2.61918 -0.50298 1.58142 0.54713 2.66333 -1.53545 3.11849 -0.05171 -0.01310 3.09988 3.13613 0.02311 0.02635 -3.08666 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00006 0.00010 0.00008 0.00002 0.00000 -0.00015 -0.00003 -0.00003 -0.00005 0.00013 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00002 -0.00007 -0.00009 0.00020 -0.00003 -0.00006 0.00009 0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00006 0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00009 0.00007 0.00012 0.00004 0.00009 0.00071 0.00074 0.00068 0.00071 0.00069 0.00072 0.00013 0.00013 0.00015 0.00015 -0.00048 -0.00052 -0.00048 -0.00052 -0.00002 -0.00003 -0.00005 -0.00006 0.00018 0.00022 0.00018 0.00022 -0.00030 -0.00029 -0.00030 -0.00029 -0.00004 -0.00006 -0.00007 -0.00009 0.00003 0.00003 0.00006 0.00006 0.00003 0.00008 -0.00001 0.00004 0.00017 0.00015 0.00016 0.00013 0.00004 0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00022 0.00023 0.00023 0.00022 0.00023 0.00023 -0.00014 -0.00015 -0.00019 -0.00020 0.00006 0.00008 0.00009 0.00010 0.00001 0.00001 0.00001 -0.00014 0.00006 0.00002 -0.00002 0.00005 0.00006 0.00004 0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00005 -0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00009 0.00010 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00053 0.00046 0.00053 0.00047 0.00056 0.00049 0.00074 0.00083 0.00072 0.00081 0.00070 0.00079 -0.00011 -0.00010 -0.00005 -0.00004 -0.00007 -0.00013 -0.00004 -0.00009 -0.00037 -0.00028 -0.00043 -0.00033 0.00002 0.00008 0.00001 0.00007 0.00001 -0.00009 0.00002 -0.00008 0.00009 0.00007 -0.00001 -0.00004 -0.00010 -0.00007 0.00000 0.00003 0.00002 0.00006 -0.00003 0.00001 -0.00004 -0.00003 0.00005 0.00006 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00045 0.00046 0.00046 0.00045 0.00046 0.00047 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 0.00014 0.00004 -0.00002 -0.00010 0.00003 0.00001 -0.00002 0.00008 0.00001 -0.00008 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00008 -0.00002 -0.00001 -0.00004 0.00009 -0.00004 -0.00007 0.00007 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00007 0.00005 -0.00002 -0.00003 -0.00014 0.00011 0.00003 -0.00004 0.00002 0.00001 -0.00009 0.00007 0.00003 -0.00001 -0.00007 0.00008 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00057 0.00056 0.00060 0.00059 0.00059 0.00058 0.00145 0.00157 0.00140 0.00152 0.00139 0.00151 0.00001 0.00002 0.00009 0.00010 -0.00056 -0.00065 -0.00052 -0.00061 -0.00039 -0.00031 -0.00048 -0.00040 0.00020 0.00029 0.00019 0.00029 -0.00029 -0.00038 -0.00028 -0.00037 0.00005 0.00001 -0.00009 -0.00012 -0.00008 -0.00004 0.00005 0.00009 0.00005 0.00014 -0.00004 0.00004 0.00014 0.00012 0.00021 0.00019 0.00005 0.00003 0.00008 0.00006 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00006 -0.00005 0.00067 0.00069 0.00069 0.00067 0.00069 0.00070 -0.00014 -0.00015 -0.00022 -0.00024 0.00005 0.00007 0.00007 0.00009 3.41656 3.06726 3.05921 3.73712 3.54629 2.43239 2.43664 2.47358 2.43852 2.60033 1.97789 2.78375 2.80075 2.75325 2.73571 2.65543 2.65000 2.66456 2.65906 2.66639 2.06789 2.66662 2.06447 2.68540 2.68446 2.86545 2.07037 2.07014 2.64366 2.06538 2.65247 2.06550 2.08523 2.08518 2.09236 2.12087 1.74574 1.88136 1.87621 1.95132 1.86256 2.12646 1.84429 1.96799 2.13302 2.07366 2.07650 2.15309 2.05778 2.07051 2.12074 2.17040 1.99204 2.03301 2.08150 2.16726 2.12403 2.01290 2.14622 2.13767 2.00063 2.14104 2.04636 2.11480 2.12177 2.04432 2.11650 2.12237 2.07267 2.10526 2.10500 2.11620 2.07863 2.08834 2.11949 2.07532 2.08835 2.08310 2.06790 2.13214 2.09236 2.06434 2.12606 2.08845 2.08653 2.10786 1.94741 1.94869 1.93088 1.88882 1.87192 1.87273 -1.97781 0.29676 0.25200 2.52658 2.34790 -1.66071 -0.42162 2.66504 -2.79579 0.29087 1.44054 -1.75599 2.19747 -0.94389 -0.02339 3.11843 -3.03441 0.09900 0.11105 -3.03873 2.95070 -0.28283 -0.25322 2.79644 0.05183 -3.08095 -3.08997 0.06044 -0.18958 3.05132 2.95223 -0.09006 3.09603 -0.02169 0.01237 -3.10535 -3.08602 0.05910 -0.00386 3.14125 -3.12588 0.00616 0.00741 3.13945 -2.99731 0.11356 0.05215 -3.12016 -0.01068 3.13659 3.10693 -0.02897 -0.00658 -3.14147 3.13147 -0.00341 0.00106 3.13694 -3.11625 0.01962 0.00792 -3.14043 3.12524 -0.02311 -2.61852 -0.50229 1.58211 0.54780 2.66403 -1.53475 3.11836 -0.05186 -0.01332 3.09965 3.13618 0.02318 0.02643 -3.08657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005535 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.660765e-08 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 1 2 2 2 2 5 6 7 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 24 24 24 23 3 4 9 13 10 11 10 11 12 25 14 15 14 15 16 17 21 22 19 26 20 27 19 20 24 28 29 23 30 23 31 32 33 34 1.808 1.6231 1.6189 1.9776 1.8765 1.2871 1.2894 1.309 1.2904 1.376 1.0467 1.4731 1.4821 1.457 1.4477 1.4052 1.4023 1.41 1.4071 1.411 1.0943 1.4111 1.0925 1.4211 1.4205 1.5163 1.0956 1.0955 1.399 1.093 1.4036 1.093 1.1035 1.1034 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 9 2 2 12 5 5 7 6 6 8 9 9 14 2 2 16 10 10 12 11 11 12 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 14 14 23 15 15 23 1 1 21 18 18 18 32 32 33 2 2 2 2 2 2 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 9 13 9 13 13 12 25 25 7 14 14 8 15 15 14 15 15 16 17 17 12 21 21 12 22 22 19 26 26 20 27 27 20 24 24 18 28 28 18 29 29 23 30 30 23 31 31 21 22 22 32 33 34 33 34 34 121.5129 100.0281 107.7952 107.4996 111.8051 106.7116 121.8397 105.674 112.7539 122.2128 118.8137 118.9731 123.3643 117.8972 118.6354 121.5066 124.3562 114.1372 116.4906 119.2545 124.1729 121.7001 115.3295 122.9687 122.4848 114.6236 122.6705 117.248 121.1731 121.5643 117.1329 121.2645 121.6023 118.7551 120.6222 120.6079 121.2496 119.0956 119.6539 121.4367 118.9068 119.6554 119.3523 118.4813 122.164 119.8857 118.2774 121.8126 119.6597 119.5477 120.7725 111.578 111.6517 110.6319 108.2208 107.2543 107.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 9 9 2 2 25 25 5 5 7 7 6 6 8 8 9 9 15 15 9 9 14 14 2 2 17 17 2 2 16 16 10 10 12 12 11 11 12 12 13 13 26 26 13 13 27 27 20 20 24 24 19 19 24 24 19 19 19 20 20 20 14 14 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23 12 25 12 25 12 25 16 17 16 17 16 17 14 15 14 15 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 19 26 19 26 20 27 20 27 23 30 23 30 23 31 23 31 18 28 18 28 18 29 18 29 16 28 16 28 17 29 17 29 32 33 34 32 33 34 1 22 1 22 1 21 1 -113.3527 16.9715 14.4041 144.7283 134.491 -95.1848 -24.2397 152.6056 -160.267 16.5782 82.4575 -100.6973 125.9052 -54.0821 -1.3457 178.667 -173.8266 5.7097 6.3922 -174.0716 169.0851 -16.1874 -14.4809 160.2467 2.9583 -176.542 -177.0531 3.4465 -10.8456 174.8496 169.1663 -5.1386 177.3864 -1.2436 0.7134 -177.9166 -176.8113 3.3887 -0.2244 179.9756 -179.1031 0.3452 0.4266 179.8748 -171.7408 6.5 2.9758 -178.7833 -0.6149 179.7121 178.0094 -1.6636 -0.3782 -179.993 179.4211 -0.1938 0.0599 179.7311 -178.5496 1.1217 0.4567 -179.9314 179.0663 -1.3217 -150.0682 -28.8187 90.6088 31.3482 152.5977 -87.9748 178.6766 -2.9626 -0.7505 177.6103 179.6869 1.3243 1.51 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.6735999999998 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925857 0.000000 7.815223 1.458208 0.000000 6.358351 1.457797 2.509883 0.000000 5.196123 4.674510 4.506180 4.767221 0.000000 5.196608 4.962329 6.344826 4.825015 7.027732 0.000000 6.254768 2.896415 2.525420 3.549839 2.195188 6.273122 0.000000 6.255032 3.214129 4.508794 3.604616 6.272993 2.195298 4.913699 0.000000 5.946544 1.722952 2.579642 2.602859 4.103077 4.102950 2.464675 2.464376 0.000000 5.125333 3.531485 3.528405 3.780542 1.253104 6.006917 1.253116 5.069572 2.850427 0.000000 5.125629 3.796047 5.137288 3.831512 6.006880 1.253113 5.069683 1.253195 2.850289 4.910908 0.000000 4.508288 2.714647 3.651673 2.903870 3.579086 3.579071 2.753861 2.753733 1.438256 2.455496 2.455447 0.000000 8.093464 1.745808 2.593402 2.608168 6.356910 4.919469 4.453956 2.916601 2.711167 5.166027 3.919379 3.864293 0.000000 4.000315 3.457867 4.008828 3.474979 2.305965 4.721835 2.305997 4.145845 2.451197 1.423388 3.726935 1.393419 4.931485 0.000000 4.000351 3.593434 4.788729 3.502720 4.721844 2.305958 4.146054 2.306110 2.451295 3.727018 1.423426 1.393508 4.330158 2.415901 0.000000 9.255826 2.725650 2.943187 3.851301 7.055669 5.960119 4.956655 3.820906 3.502085 5.884973 4.966787 4.851334 1.394847 5.862510 5.428630 0.000000 8.104748 2.725527 3.845713 2.972233 7.224863 4.344768 5.530376 2.700027 3.502775 6.036013 3.626185 4.325110 1.394899 5.520959 4.362260 2.415946 0.000000 10.305695 4.535785 5.169869 5.189144 9.095842 6.016709 7.127142 4.273462 5.198026 7.878587 5.436503 6.299927 2.789977 7.532916 6.383708 2.416147 2.416145 0.000000 10.296690 4.023907 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-8303.4304 -3076.7769 -522.7527 -185.7927 34.0865 -106.7210 10.3207 -74.7320 -0.7222 -1999.8909 -1591.6263 -520.6016 46.3838 -7.3363 -79.0090 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 0 361.6735999999998 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.271209 0.000000 8.013617 1.623148 0.000000 6.703991 1.618893 2.828847 0.000000 5.224228 5.774812 5.569297 6.381198 0.000000 5.211887 4.502142 6.014485 3.569937 7.185435 0.000000 6.408625 4.121113 3.859628 5.180253 2.273012 6.555669 0.000000 6.345567 3.045097 4.618374 2.940077 6.547755 2.271084 5.273767 0.000000 6.070197 1.977620 2.768302 2.908128 4.230594 4.288321 2.623231 2.772939 0.000000 5.206698 4.573326 4.520830 5.269175 1.287146 6.187634 1.309015 5.340694 2.951912 0.000000 5.198315 3.481069 4.980832 2.922459 6.196534 1.289421 5.350077 1.290391 3.030752 5.106612 0.000000 4.696441 2.945442 3.784145 3.229915 3.709780 3.703908 2.877373 2.894582 1.376033 2.558968 2.568467 0.000000 8.699951 1.876540 2.831566 2.898118 7.189612 5.083017 5.239027 3.152711 3.093002 5.927864 4.133195 4.249641 0.000000 4.092495 4.114671 4.531143 4.434920 2.377870 4.812367 2.398226 4.300343 2.472207 1.473053 3.828671 1.457001 5.536890 0.000000 4.096084 3.516916 4.701961 3.168551 4.814220 2.376447 4.307656 2.386367 2.497514 3.820029 1.482091 1.447671 4.666159 2.437960 0.000000 9.699862 2.801490 3.069511 4.127775 7.473476 6.403760 5.317226 4.336280 3.739133 6.256253 5.372212 5.064263 1.405192 6.177916 5.745284 0.000000 8.968101 2.838984 4.073534 3.199489 8.191859 4.637989 6.368703 2.893056 3.967972 6.914424 3.957256 4.878816 1.402308 6.289496 4.897906 2.480861 0.000000 11.140033 4.666807 5.355110 5.485287 9.622774 6.942812 7.510114 4.977097 5.606274 8.359514 6.197554 6.761318 2.791783 8.052237 7.048002 2.467920 2.469852 0.000000 10.875320 4.116485 4.448684 5.275168 8.742283 7.212255 6.544007 5.105573 4.988665 7.522427 6.275846 6.280702 2.404366 7.435039 6.847025 1.410985 2.840469 1.421055 0.000000 10.241207 4.140290 5.180067 4.593546 9.358554 5.729722 7.414979 3.976836 5.162637 8.073722 5.138905 6.137514 2.400544 7.530127 6.167070 2.836677 1.411114 1.420547 2.445320 0.000000 2.780120 5.276838 5.759923 5.262872 2.703275 4.980653 3.631154 5.065417 3.769625 2.436239 4.288848 2.519317 6.751658 1.410024 2.820683 7.505388 7.360724 9.272025 8.749171 8.630809 0.000000 2.782404 4.808464 5.875886 4.227118 4.977732 2.696838 5.093287 3.586736 3.778458 4.279066 2.431962 2.504989 6.049144 2.809053 1.407122 7.146451 6.207096 8.412376 8.251385 7.468070 2.436488 0.000000 1.807970 5.541276 6.314498 5.152297 4.100747 4.100084 4.815076 4.772660 4.262989 3.733245 3.736545 2.888654 6.952147 2.424683 2.432760 7.908828 7.311941 9.419535 9.095267 8.592460 1.398963 1.403607 0.000000 12.534431 6.182375 6.811344 6.954352 11.023965 8.183021 8.877144 6.281034 7.065939 9.769352 7.524415 8.208708 4.307965 9.491154 8.454092 3.855231 3.856350 1.516325 2.552219 2.551601 10.705406 9.797641 10.833241 0.000000 6.529585 2.474855 2.637445 3.672467 3.712962 5.319188 1.756109 3.768780 1.046661 2.463177 4.062122 2.025601 3.523223 2.557454 3.378619 3.802037 4.620219 5.924091 5.080303 5.712349 3.963612 4.529890 4.750905 7.351504 0.000000 9.700536 2.905455 2.618182 4.423197 6.922074 6.953746 4.722993 4.923602 3.656904 5.779146 5.834518 5.026938 2.182632 5.940221 5.941469 1.094278 3.465166 3.466000 2.191977 3.930469 7.319250 7.311837 7.899934 4.742284 3.427334 0.000000 8.359972 2.971704 4.418046 2.769948 8.215412 3.741236 6.613362 2.406314 4.045840 6.961040 3.276150 4.679692 2.179481 6.129155 4.395970 3.464775 1.092475 3.465982 3.932811 2.190983 7.043037 5.592037 6.801895 4.741290 4.872803 4.357709 0.000000 11.712195 4.967794 5.032585 6.238439 9.182843 8.251971 6.928317 6.099638 5.720186 8.017253 7.269734 7.056110 3.400309 8.102428 7.747277 2.166703 3.936059 2.181810 1.095590 3.439877 9.459402 9.153911 9.915428 2.758226 5.642455 2.516814 5.028387 0.000000 10.645851 5.002652 6.152360 5.192116 10.204534 5.827730 8.342594 4.354464 5.987171 8.918576 5.454919 6.827017 3.395295 8.255687 6.653299 3.932144 2.164662 2.181269 3.439859 1.095469 9.262572 7.866160 9.081575 2.757438 6.629602 5.025875 2.513290 4.348105 0.000000 2.947144 6.165544 6.450659 6.232473 2.300384 6.048455 3.890782 6.129355 4.627745 2.588131 5.379380 3.490902 7.673358 2.156968 3.913005 8.326600 8.365433 10.195628 9.588068 9.625050 1.092951 3.438637 2.186217 11.625573 4.630231 8.037109 8.094534 10.232351 10.292423 0.000000 2.942890 5.446171 6.644612 4.621507 6.045953 2.286211 6.163967 3.834964 4.645692 5.371739 2.574637 3.475880 6.549213 3.901570 2.152191 7.748198 6.486227 8.767039 8.769587 7.697412 3.435540 1.093020 2.186837 10.097975 5.485969 8.032322 5.727727 9.728876 7.951999 4.358330 0.000000 12.610470 6.685617 7.511419 7.304364 11.479219 8.060611 9.401953 6.284632 7.456900 10.210885 7.522227 8.490029 4.828537 9.814024 8.578394 4.612751 4.110235 2.178886 3.424111 2.720877 10.953875 9.864567 10.969493 1.103453 7.848338 5.573358 4.827143 3.748420 2.522848 11.908257 10.066206 0.000000 13.005661 6.675299 7.157151 7.631437 11.131328 8.897494 8.929422 6.867329 7.380243 9.911146 8.139235 8.577831 4.830828 9.773515 8.958846 4.105774 4.619913 2.179785 2.712522 3.431943 11.035388 10.322474 11.274528 1.103429 7.534566 4.825659 5.577407 2.506287 3.760315 11.900016 10.699387 1.787901 0.000000 13.230792 6.627964 7.143789 7.309992 11.727915 8.786839 9.575953 6.995428 7.744108 10.476992 8.188803 8.904747 4.800767 10.202346 9.136275 4.347574 4.337524 2.169878 3.084589 3.065066 11.421262 10.477034 11.533243 1.107227 8.024791 5.188402 5.177779 3.200704 3.168507 12.349230 10.754253 1.779986 1.780477 0.000000 0.3847211 0.1133541 0.0956797 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= 255 256 257 257 257 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14878 NPrTT= 75998 LenC2= 12026 LenP2D= 36995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 253 254 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1972.19515835573 -1971.08472468340 1.110433672330 -1971.86418635570 -0.779461672302 -1968.22217474494 3.642011610763 -1972.92308591200 -4.700911167058 -1972.83781772639 0.085268185613 -1973.04347174698 -0.205654020599 -1973.11427646626 -0.070804719276 -1973.12057872696 -0.006302260698 -1973.12457695709 -0.003998230130 -1973.12608889744 -0.001511940355 -1973.12625602967 -0.000167132224 -1973.12628699965 -0.000030969985 -1973.12629041418 -0.000003414525 -1973.12620108036 0.000089333815 -1973.12620114580 -0.000000065440 -1973.12620120399 -0.000000058191 -1973.12620133150 -0.000000127507 -1973.12620161179 -0.000000280285 -1973.12620162598 -0.000000014195 -1973.12620162706 -0.000000001080 -1973.12620162725 -0.000000000187 -1973.12620162733 -0.000000000076 -1973.12620162740 -0.000000000071 -1973.12620163 24 1.968842742715e+03 -9.601611672747e+03 3.182145911845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50056201e-01 1.52150255e+00 -9.56236240e-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 17 16 8 8 8 8 8 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 0.032951251 0.017658739 0.008530227 -0.053747294 0.055736731 -0.073348780 -0.016301014 -0.162530488 -0.025320261 0.069708817 0.064335783 0.139677700 0.047045804 -0.017441941 0.010158874 0.013377143 0.054177390 0.005670388 -0.030482659 -0.030865493 -0.015495960 -0.041895127 -0.009716134 -0.010389380 0.043124509 0.023407112 -0.037430316 0.004973231 -0.006196383 -0.001457147 -0.006755198 -0.004202705 -0.002101225 -0.044313894 -0.020842836 -0.011937262 -0.042255174 0.019469912 -0.005891025 0.018723529 0.031596175 0.002853080 0.028971870 -0.006064859 0.010655068 0.003114333 -0.012105592 -0.008077238 0.005543074 0.006929855 0.010480281 -0.012742973 0.007195700 -0.003987109 0.003081655 -0.007004764 -0.002343216 0.006309762 0.001639453 0.005984614 0.016990085 -0.003972967 0.002264760 0.006713995 0.015950524 0.003030546 -0.027212236 -0.014630454 -0.007234605 -0.005267669 0.005084309 -0.004637565 -0.005391083 -0.003911084 0.007260816 0.004274968 -0.006251325 -0.000201282 0.005462761 0.000038981 0.002974175 -0.004328956 -0.001822196 -0.003253319 -0.001873065 0.004930559 0.001485735 0.000727696 -0.006758184 0.000000190 -0.005287522 0.004167932 -0.000713237 -0.001669979 0.005413164 0.002359133 -0.004289416 -0.002710901 -0.003673324 -0.007281223 -0.000704015 0.004106664 0.162530488 0.030119006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1973.24670601732 -1973.24673043258 -0.000024415255 -1973.24672869636 0.000001736212 -1973.24673051269 -0.000001816327 -1973.24673058538 -0.000000072691 -1973.24673061653 -0.000000031150 -1973.24673063115 -0.000000014621 -1973.24673063135 -0.000000000195 -1973.24673063142 -0.000000000070 -1973.24673063147 -0.000000000055 -1973.24673063 10 1.966038128639e+03 -9.356877998995e+03 3.061703459119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 -100.737064 -88.328768 -18.827265 -18.825143 -18.818726 -18.818494 -18.803007 -18.797624 -14.237942 -14.232783 -14.066617 -10.031146 -10.014788 -10.011509 -10.011346 -9.983819 -9.975427 -9.974777 -9.956329 -9.954103 -9.950425 -9.942760 -9.940959 -9.918321 -9.215956 -7.919753 -7.042135 -7.027816 -7.027336 -5.939759 -5.937806 -5.936930 -1.134237 -1.131012 -1.008146 -0.978880 -0.974035 -0.916578 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22.188518 22.258789 22.491845 22.495627 22.535927 22.546704 22.580229 22.611004 22.619926 22.622881 22.668686 22.715137 22.744276 31.304193 31.340409 31.482164 41.399147 41.416164 41.424326 41.451876 41.524923 41.546532 191.599673 217.688751 137.016862 121.098145 29.116698 29.116569 29.116483 29.116149 29.118052 29.118380 22.047032 22.046944 22.045618 15.956317 15.954163 15.954483 15.955536 15.953317 15.952899 15.952912 15.956717 15.954486 15.954175 15.954904 15.954745 15.955856 21.398262 18.407330 20.478720 20.497946 20.498122 17.468745 17.477067 17.476132 2.481213 2.493895 2.593112 2.787603 2.816743 2.856486 1.874558 1.952575 1.547652 2.409508 1.912917 1.756443 2.308263 1.628081 2.124321 1.916433 1.874450 2.101260 1.473303 2.082458 1.999324 1.780046 1.684114 1.680558 2.097193 1.845525 1.823628 1.793091 1.864248 2.141772 1.950650 2.191612 1.551294 1.690148 2.068226 1.572861 2.360730 1.230882 1.358094 1.109074 1.665404 1.626624 1.171471 1.252632 1.364716 1.518943 1.345115 2.126367 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2.581202 2.630493 2.540618 2.364053 2.427427 2.365973 2.381007 2.720429 2.439234 2.461606 2.646258 2.539854 2.501394 2.598520 2.687352 2.636344 2.865580 2.798345 2.805664 2.859463 2.646401 2.912885 2.870565 2.885458 3.032234 3.033695 2.968153 3.053730 3.013169 2.965601 2.991403 2.657630 2.719909 2.978023 3.019396 3.710394 2.602718 3.129193 2.805337 2.566876 2.756561 3.356805 2.975917 3.654812 3.870510 4.513742 3.841046 3.502530 4.652215 4.758943 4.980621 5.347663 5.385093 13.862772 13.828100 13.868703 16.516369 16.578532 16.510967 29.744040 34.866100 57.412883 57.407673 57.409284 57.411764 57.407693 57.410971 57.402871 57.395035 57.391968 57.388238 57.396515 57.384814 57.383482 80.066534 80.066563 80.068428 105.855332 105.852933 105.851659 105.848784 105.838999 105.837985 495.397909 561.934970 1.966038128639D+03 PT12310.700S 2017-07-28T00:57:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S O O O O O 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 0.057249 1.061803 -0.513875 -0.544207 -0.175920 -0.187501 -0.168033 -0.139438 -0.649642 0.030290 0.017782 0.166236 -0.038901 0.382486 0.355066 -0.252171 -0.222117 0.481077 -0.381971 -0.387390 -0.348443 -0.351587 -0.133545 -0.804909 0.352323 0.277359 0.275674 0.248598 0.249779 0.318547 0.319540 0.232119 0.229027 0.244693 0.00000 -18.81849 -18.80301 -18.79762 -14.23794 -14.23278 -14.06662 -10.03115 -10.01479 -10.01151 -10.01135 -9.98382 -9.97543 -9.97478 -9.95633 -9.95410 -9.95042 -9.94276 -9.94096 -9.91832 -9.21596 -7.91975 -7.04214 -7.02782 -7.02734 -5.93976 -5.93781 -5.93693 -1.13424 -1.13101 -1.00815 -0.97888 -0.97404 -0.91658 -0.90056 -0.85389 -0.82630 -0.80758 -0.79653 -0.75232 -0.73154 -0.71821 -0.69198 -0.67818 -0.67123 -0.62925 -0.59164 -0.58615 -0.57013 -0.55528 -0.52902 -0.51801 -0.51135 -0.50237 -0.49676 -0.49421 -0.48663 -0.46930 -0.46575 -0.45908 -0.45735 -0.44437 -0.44100 -0.42373 -0.42080 -0.41562 -0.40395 -0.40116 -0.39951 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97487 1.00996 1.09363 0.92778 1.78474 1.80003 1.80244 0.22855 0.22731 0.22757 0.69620 0.89115 0.91680 0.60204 0.89094 0.95925 0.74108 1.22730 0.97867 1.00426 1.15175 0.59875 1.79736 1.79651 1.79585 0.20966 0.20787 0.20991 0.69763 0.70739 0.67635 0.53446 0.25721 0.47603 1.13288 0.85885 0.98387 1.01404 1.23992 0.82388 1.19103 0.49286 0.28187 0.47772 1.13287 0.85885 0.98382 1.01883 1.18575 1.05658 1.01536 0.45973 0.39697 0.38183 1.13277 0.85880 0.99319 0.93336 0.99423 1.20960 1.08076 0.24070 0.37007 0.36970 1.13277 0.85880 0.99238 0.93208 1.32849 0.95004 1.00680 0.42703 0.23776 0.32437 1.13274 0.85886 0.98596 0.94415 0.95902 1.24669 1.08665 0.21030 0.41173 0.39363 1.13274 0.85882 0.98721 0.94885 0.94848 1.29800 1.04609 0.20748 0.42323 0.35211 1.15958 0.83060 0.84398 0.87656 0.96928 1.05617 0.94247 0.22479 0.28037 0.36082 1.15965 0.83049 0.89128 0.65207 0.93980 0.99383 0.97735 0.04176 0.19227 0.29473 1.15965 0.83048 0.89296 0.64956 0.97472 0.97223 0.96189 0.13773 0.15407 0.23922 1.17437 0.81397 0.76572 0.34002 0.86255 0.89657 0.81065 -0.06512 0.04494 0.15863 1.17446 0.81389 0.75494 0.56998 0.75685 0.94553 0.86950 -0.01442 -0.04235 0.17750 1.17432 0.81393 0.75989 0.38501 0.93238 0.77687 0.87495 -0.20072 -0.02784 0.19767 1.17434 0.81397 0.76351 0.36127 0.84866 0.85145 0.87997 -0.11390 -0.14774 0.18764 1.17439 0.81404 0.75657 0.54417 0.89473 0.94056 0.77830 0.03195 0.15781 0.15314 1.17440 0.81401 0.76112 0.53064 0.91285 0.91048 0.78693 0.04056 0.06628 0.20590 1.17447 0.81403 0.76469 0.38734 0.88915 0.90158 0.76469 -0.07673 -0.19159 0.12004 1.17440 0.81406 0.75387 0.55472 0.89308 0.91510 0.80152 0.11751 0.10510 0.23459 1.17439 0.81405 0.75369 0.56320 0.88950 0.92911 0.79229 0.08305 0.18222 0.19845 1.17437 0.81396 0.75749 0.57763 0.94360 0.90748 0.76807 0.14686 0.08943 0.17013 1.17438 0.81395 0.75787 0.58341 0.89834 0.95938 0.75774 0.05150 0.17206 0.17879 1.17440 0.81402 0.74061 0.67639 0.80496 0.91036 0.84964 -0.06916 -0.02038 0.21421 1.17418 0.81434 0.72351 0.73461 0.87448 0.93776 0.92493 0.14672 0.24291 0.22258 0.46256 0.17977 0.50671 0.20700 0.50458 0.19529 0.51352 0.23682 0.51335 0.23592 0.49920 0.18219 0.49929 0.18364 0.50872 0.25598 0.50899 0.25824 0.50469 0.24827 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 Cl S O O O O O 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 -0.001112 0.931954 -0.496935 -0.490592 -0.183191 -0.190525 -0.229747 -0.203016 -0.544628 0.026767 0.027491 0.197683 -0.005873 0.313548 0.380839 -0.245667 -0.203160 0.452311 -0.363947 -0.379960 -0.349026 -0.347430 -0.095033 -0.796015 0.357666 0.286288 0.300133 0.249657 0.250725 0.318611 0.317073 0.235296 0.232774 0.247040 0.00000 -1.80535124e+00 7.76738367e-01 -9.10989987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5887 1.9743 -2.3155 5.5060 -115.8918 -169.0227 -162.9756 5.4270 5.2417 -1.1396 33.4049 -19.7260 -13.6789 5.4270 5.2417 -1.1396 -307.0437 -15.8707 -67.5029 -79.4655 21.4107 -33.8479 -33.8486 -5.9546 -16.8051 -27.5866 -9615.8626 -2708.3481 -905.9179 -221.4652 314.2736 -95.4170 -277.8604 153.1537 -229.4860 -2188.0998 -1965.2639 -610.5882 -66.5287 123.9673 -49.1526 0 -1973.2467306 9.264E-9 1.56E-5 24.8357082,-14.6658066,-10.1699016,4.0348197,3.8970908,-0.8472776 C01 [X(C13H10Cl1N3O6S1)] -1.8053512 0.7767384 -0.91099 @ 0.000001494 -0.000000919 -0.000005942 0.000010930 -0.000037149 0.000020204 0.000011229 0.000019669 -0.000012382 -0.000006688 0.000008304 0.000004513 0.000022460 -0.000018739 -0.000006844 -0.000017260 0.000003583 -0.000011807 -0.000003166 0.000001485 0.000004396 -0.000042114 -0.000014318 -0.000029701 -0.000005493 0.000016532 -0.000037130 -0.000029407 0.000013034 0.000015310 0.000070201 -0.000006722 0.000034506 0.000036749 -0.000029891 0.000013803 -0.000015835 0.000010593 0.000007440 -0.000042319 0.000019509 -0.000000740 -0.000001819 0.000023439 -0.000018751 -0.000000445 -0.000006338 0.000011581 -0.000000575 0.000018743 -0.000005005 -0.000004382 -0.000003278 -0.000001298 -0.000000806 0.000002602 -0.000000155 0.000012994 -0.000002935 0.000007492 0.000012611 0.000008377 0.000010478 -0.000007698 0.000012264 0.000002176 0.000014170 -0.000018012 -0.000011327 -0.000003292 -0.000001285 -0.000001754 -0.000006686 -0.000018631 0.000007092 0.000007036 -0.000000235 0.000005142 0.000000557 -0.000000219 -0.000002805 -0.000002797 -0.000000202 0.000003886 -0.000002759 0.000002547 -0.000002374 -0.000001026 -0.000000550 -0.000005881 -0.000001547 -0.000002309 -0.000004745 -0.000001069 0.000000976 -0.000000768 -0.000002019 -0.000004504 0.000005861 -0.000001227 0.000004582 0.000005528 361.6735999999998 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000101404 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H10ClN3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6735999999998 0 1 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7379.inp" -scrdir="/scratch/" chk=000101404-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 000101404 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 32 16 16 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 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| 0.000107 0.000045 0.135615 0.029196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.970362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2355.8896716358 276 640 276 95 95 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 34 34 34 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 0 361.6735999999998 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.271209 0.000000 8.013617 1.623149 0.000000 6.703991 1.618893 2.828847 0.000000 5.224228 5.774812 5.569296 6.381198 0.000000 5.211887 4.502141 6.014485 3.569937 7.185435 0.000000 6.408626 4.121114 3.859627 5.180254 2.273012 6.555669 0.000000 6.345566 3.045097 4.618375 2.940077 6.547755 2.271084 5.273768 0.000000 6.070197 1.977621 2.768302 2.908128 4.230593 4.288321 2.623232 2.772939 0.000000 5.206697 4.573326 4.520829 5.269175 1.287146 6.187633 1.309015 5.340693 2.951911 0.000000 5.198315 3.481068 4.980832 2.922458 6.196534 1.289421 5.350077 1.290390 3.030751 5.106612 0.000000 4.696441 2.945442 3.784144 3.229915 3.709780 3.703908 2.877373 2.894582 1.376032 2.558967 2.568467 0.000000 8.699951 1.876540 2.831566 2.898118 7.189612 5.083018 5.239028 3.152712 3.093002 5.927864 4.133195 4.249641 0.000000 4.092495 4.114671 4.531142 4.434920 2.377870 4.812366 2.398226 4.300343 2.472206 1.473053 3.828671 1.457001 5.536890 0.000000 4.096084 3.516916 4.701960 3.168551 4.814220 2.376447 4.307656 2.386367 2.497514 3.820028 1.482091 1.447670 4.666160 2.437959 0.000000 9.699862 2.801491 3.069511 4.127775 7.473476 6.403760 5.317226 4.336280 3.739133 6.256253 5.372212 5.064263 1.405192 6.177916 5.745284 0.000000 8.968100 2.838983 4.073534 3.199488 8.191858 4.637989 6.368703 2.893056 3.967971 6.914423 3.957255 4.878815 1.402307 6.289495 4.897905 2.480861 0.000000 11.140033 4.666807 5.355110 5.485288 9.622774 6.942813 7.510114 4.977097 5.606274 8.359514 6.197553 6.761318 2.791783 8.052236 7.048002 2.467919 2.469853 0.000000 10.875320 4.116485 4.448684 5.275168 8.742283 7.212255 6.544007 5.105574 4.988666 7.522427 6.275846 6.280702 2.404366 7.435039 6.847025 1.410984 2.840469 1.421055 0.000000 10.241207 4.140290 5.180068 4.593546 9.358554 5.729722 7.414980 3.976837 5.162638 8.073722 5.138905 6.137515 2.400545 7.530127 6.167070 2.836678 1.411115 1.420548 2.445321 0.000000 2.780120 5.276838 5.759922 5.262872 2.703276 4.980652 3.631154 5.065416 3.769624 2.436239 4.288848 2.519317 6.751658 1.410024 2.820682 7.505388 7.360723 9.272024 8.749170 8.630809 0.000000 2.782404 4.808463 5.875886 4.227118 4.977732 2.696837 5.093287 3.586735 3.778458 4.279065 2.431962 2.504989 6.049144 2.809053 1.407122 7.146451 6.207095 8.412376 8.251385 7.468071 2.436488 0.000000 1.807970 5.541276 6.314498 5.152297 4.100747 4.100084 4.815076 4.772660 4.262989 3.733245 3.736546 2.888654 6.952148 2.424683 2.432760 7.908828 7.311941 9.419536 9.095268 8.592461 1.398962 1.403608 0.000000 12.534431 6.182375 6.811344 6.954352 11.023964 8.183021 8.877144 6.281034 7.065939 9.769351 7.524414 8.208707 4.307965 9.491153 8.454092 3.855231 3.856350 1.516324 2.552219 2.551601 10.705405 9.797641 10.833241 0.000000 6.529585 2.474855 2.637445 3.672467 3.712962 5.319188 1.756109 3.768780 1.046661 2.463176 4.062122 2.025600 3.523224 2.557453 3.378618 3.802037 4.620219 5.924091 5.080303 5.712350 3.963612 4.529890 4.750905 7.351504 0.000000 9.700536 2.905455 2.618182 4.423198 6.922074 6.953747 4.722994 4.923603 3.656904 5.779146 5.834518 5.026938 2.182632 5.940222 5.941469 1.094278 3.465166 3.466000 2.191976 3.930470 7.319250 7.311838 7.899934 4.742284 3.427335 0.000000 8.359971 2.971704 4.418046 2.769948 8.215412 3.741236 6.613362 2.406314 4.045840 6.961040 3.276149 4.679691 2.179481 6.129154 4.395970 3.464775 1.092475 3.465982 3.932812 2.190983 7.043036 5.592036 6.801895 4.741289 4.872803 4.357709 0.000000 11.712195 4.967794 5.032585 6.238440 9.182843 8.251971 6.928317 6.099638 5.720186 8.017253 7.269734 7.056110 3.400309 8.102428 7.747277 2.166703 3.936059 2.181810 1.095590 3.439878 9.459402 9.153911 9.915429 2.758226 5.642456 2.516814 5.028387 0.000000 10.645851 5.002652 6.152361 5.192116 10.204534 5.827730 8.342594 4.354464 5.987171 8.918576 5.454919 6.827016 3.395295 8.255687 6.653300 3.932144 2.164662 2.181269 3.439859 1.095468 9.262571 7.866160 9.081576 2.757438 6.629602 5.025875 2.513290 4.348105 0.000000 2.947145 6.165545 6.450659 6.232473 2.300385 6.048455 3.890782 6.129355 4.627745 2.588131 5.379380 3.490902 7.673358 2.156969 3.913004 8.326600 8.365432 10.195628 9.588068 9.625051 1.092952 3.438637 2.186216 11.625573 4.630231 8.037109 8.094533 10.232351 10.292423 0.000000 2.942890 5.446171 6.644612 4.621507 6.045953 2.286211 6.163967 3.834963 4.645692 5.371738 2.574637 3.475880 6.549213 3.901570 2.152191 7.748198 6.486226 8.767039 8.769587 7.697412 3.435539 1.093020 2.186838 10.097975 5.485968 8.032322 5.727727 9.728876 7.951999 4.358330 0.000000 12.610471 6.685617 7.511419 7.304364 11.479220 8.060611 9.401954 6.284633 7.456901 10.210885 7.522227 8.490029 4.828537 9.814024 8.578394 4.612751 4.110236 2.178886 3.424111 2.720877 10.953874 9.864567 10.969493 1.103453 7.848339 5.573358 4.827143 3.748420 2.522848 11.908258 10.066206 0.000000 13.005661 6.675298 7.157151 7.631436 11.131327 8.897494 8.929421 6.867328 7.380242 9.911145 8.139234 8.577830 4.830828 9.773515 8.958846 4.105774 4.619913 2.179784 2.712522 3.431943 11.035387 10.322473 11.274527 1.103429 7.534566 4.825658 5.577407 2.506287 3.760314 11.900016 10.699386 1.787902 0.000000 13.230792 6.627963 7.143789 7.309991 11.727915 8.786839 9.575953 6.995428 7.744108 10.476991 8.188802 8.904746 4.800766 10.202345 9.136275 4.347574 4.337524 2.169877 3.084589 3.065065 11.421262 10.477034 11.533243 1.107227 8.024791 5.188401 5.177779 3.200704 3.168506 12.349230 10.754252 1.779985 1.780477 0.000000 C13H10ClN3O6S 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 0 361.6735999999998 AuxInfo=1/0/N:24,19,20,16,17,21,22,18,23,13,14,15,12,1,9,10,11,5,7,6,8,3,4,2/E:(2,3)(4,5)(6,7)(11,12)(16,17)(18,19,20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:34ClSO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;;;;;s2;s5s7;s6s8;s9;s2;s10s12;s11s12;s13;s13;;s16s18;s17s18;s14;s15;s1s21s22;s18;s9;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847211 0.1133541 0.0956797 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= 14878 NPrTT= 75998 LenC2= 12026 LenP2D= 36995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 254 254 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1972.25924223867 -1972.35496700733 -0.095724768655 -1962.56433883873 9.790628168591 -1972.18214643039 -9.617807591660 -1967.91099804909 4.271148381308 -1972.87751657713 -4.966518528045 -1972.27799596353 0.599520613598 -1972.63446161243 -0.356465648896 -1973.19287293175 -0.558411319324 -1973.20304900319 -0.010176071437 -1973.24416890529 -0.041119902104 -1973.24574220660 -0.001573301305 -1973.24618332623 -0.000441119632 -1973.24660392652 -0.000420600285 -1973.24666107704 -0.000057150521 -1973.24668104240 -0.000019965359 -1973.24678359387 -0.000102551475 -1973.24677837862 0.000005215247 -1973.24678412900 -0.000005750377 -1973.24678425982 -0.000000130822 -1973.24678469671 -0.000000436884 -1973.24678478352 -0.000000086815 -1973.24678479420 -0.000000010680 -1973.24678479577 -0.000000001567 -1973.24678479617 -0.000000000407 -1973.24678479619 -0.000000000012 -1973.24678479619 -0.000000000005 -1973.24678479621 -0.000000000015 -1973.24678480 28 1.966038009367e+03 -9.356877679162e+03 3.061703213363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510385. IVT= 250906 IEndB= 250906 NGot= 939524096 MDV= 208640540 LenX= 208640540 LenY= 208563923 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= 38226 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741269948. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.32D+03 1.79D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.60D+03 6.53D+00. 102 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 5.23D+00 3.04D-01. 102 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.05D-02 1.11D-02. 95 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.66D-06 1.19D-04. 34 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.38D-10 1.72D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 7.31D-14 5.51D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 2.58D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 541 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.568 -1.038 256.646 -13.371 -7.082 119.712 793.995 20.214 723.414 -37.267 -46.090 253.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3655.900S 2017-07-28T01:13:00.000+02:00 -100.73706 -88.32878 -18.82726 -18.82514 -18.81873 -18.81849 -18.80303 -18.79763 -14.23794 -14.23278 -14.06660 -10.03114 -10.01480 -10.01151 -10.01134 -9.98383 -9.97543 -9.97478 -9.95634 -9.95411 -9.95043 -9.94276 -9.94097 -9.91832 -9.21596 -7.91976 -7.04213 -7.02782 -7.02734 -5.93977 -5.93782 -5.93694 -1.13423 -1.13101 -1.00815 -0.97888 -0.97404 -0.91658 -0.90056 -0.85389 -0.82631 -0.80758 -0.79652 -0.75232 -0.73153 -0.71822 -0.69198 -0.67818 -0.67123 -0.62925 -0.59164 -0.58615 -0.57013 -0.55529 -0.52903 -0.51801 -0.51134 -0.50238 -0.49676 -0.49421 -0.48663 -0.46930 -0.46575 -0.45908 -0.45735 -0.44437 -0.44100 -0.42373 -0.42080 -0.41562 -0.40395 -0.40116 -0.39951 -0.39562 -0.36929 -0.36076 -0.35433 -0.34817 -0.33794 -0.31103 -0.30124 -0.29960 -0.29762 -0.29087 -0.28905 -0.28641 -0.28060 -0.27605 -0.27265 -0.26954 -0.26468 -0.26305 -0.25956 -0.25463 -0.23465 -0.16841 -0.16051 -0.13528 -0.09966 -0.07509 -0.07468 -0.07205 -0.04885 -0.04691 -0.01715 -0.01173 0.02234 0.04599 0.05520 0.06074 0.07159 0.08635 0.08939 0.11180 0.11437 0.12375 0.12449 0.13054 0.13242 0.13318 0.13878 0.14712 0.15814 0.16320 0.16895 0.17625 0.18375 0.19594 0.20824 0.22025 0.22383 0.22575 0.23939 0.24101 0.24199 0.25744 0.26490 0.28024 0.28540 0.28873 0.29565 0.30550 0.31096 0.31712 0.31806 0.31917 0.32403 0.32814 0.33353 0.33792 0.34709 0.34846 0.35528 0.35543 0.36023 0.36812 0.37278 0.37948 0.38052 0.39635 0.39824 0.41446 0.42443 0.44138 0.45372 0.46019 0.46658 0.46791 0.46859 0.47744 0.49730 0.50544 0.51749 0.52496 0.53018 0.54161 0.54538 0.55976 0.56632 0.58571 0.58644 0.59082 0.59480 0.61176 0.62793 0.63162 0.63696 0.65323 0.65662 0.66449 0.66940 0.67308 0.68441 0.69597 0.70040 0.70806 0.72275 0.73751 0.74819 0.76009 0.77147 0.77995 0.79417 0.80821 0.83614 0.84796 0.85682 0.86722 0.87619 0.88871 0.90519 0.91189 0.92893 0.94486 0.96045 0.97540 0.97771 0.98595 0.99700 1.00901 1.01499 1.02225 1.06171 1.06895 1.08006 1.11335 1.12726 1.15543 1.16078 1.18846 1.24546 1.25015 1.30635 1.32571 1.34590 1.39162 1.40961 1.43950 1.44288 1.51988 1.53990 1.59787 1.71535 1.75574 5.04628 5.10346 5.12733 5.84394 5.87826 5.87901 7.36018 8.78561 22.18852 22.25878 22.49184 22.49562 22.53592 22.54670 22.58023 22.61101 22.61993 22.62288 22.66868 22.71514 22.74427 31.30420 31.34042 31.48218 41.39914 41.41616 41.42433 41.45187 41.52493 41.54653 191.59966 217.68875 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 Cl S O O O O O 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 -0.001109 0.931787 -0.496925 -0.490515 -0.183181 -0.190553 -0.229746 -0.203026 -0.544620 0.026816 0.027512 0.197764 -0.006045 0.313303 0.381017 -0.245542 -0.203092 0.452324 -0.364017 -0.379990 -0.348925 -0.347444 -0.094992 -0.795997 0.357637 0.286272 0.300148 0.249673 0.250721 0.318577 0.317068 0.235294 0.232769 0.247034 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 24 Cl S O O O O O O N N N C C C C C C C C C C C C C -0.001109 0.931787 -0.496925 -0.490515 -0.183181 -0.190553 -0.229746 -0.203026 -0.186982 0.026816 0.027512 0.197764 -0.006045 0.313303 0.381017 0.040730 0.097056 0.452324 -0.114344 -0.129268 -0.030348 -0.030377 -0.094992 -0.080900 0.00000 1.74305132e+00 -5.74547330e-01 -1.15078333e+00 4.01567737e+02 -1.03808883e+00 2.56645940e+02 -1.33706037e+01 -7.08219799e+00 1.19712248e+02 -3.0650 -0.0024 -0.0004 0.0012 1.6486 5.1485 12.6339 17.2766 21.7140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5583 17.1637 21.6792 36.6563 40.4451 55.5404 68.0097 96.4264 121.6001 129.9779 138.1445 146.2197 167.9763 175.5071 185.4916 202.7990 225.7225 242.5822 288.4660 298.1189 322.7972 336.3447 354.9938 361.1106 379.6279 390.2959 408.2054 423.9321 425.5518 447.1029 470.2813 486.7611 512.8780 543.7514 582.7156 618.8948 637.9248 644.6692 683.8036 691.5610 698.3805 699.8248 725.3570 768.4978 776.7835 813.7508 823.8117 835.1603 840.6480 859.5043 878.2952 920.0471 946.1932 956.0587 961.3628 977.3824 985.0379 993.3865 1045.7557 1049.1238 1085.7386 1126.3699 1129.2597 1144.9754 1167.9916 1191.9081 1199.0917 1221.1071 1281.6248 1300.3016 1302.1269 1340.4079 1364.7528 1383.9490 1392.7118 1397.1411 1399.7015 1428.1645 1454.0171 1469.0407 1470.6875 1474.7172 1545.7838 1589.2113 1592.6816 1595.5838 2982.6749 3066.0185 3096.3126 3142.4380 3145.5098 3168.2174 3180.5430 3184.4788 3185.0996 3185.8777 5.3748 1.4949 2.5119 8.7958 12.8757 9.2561 4.9514 13.8553 7.8901 6.2902 8.7834 11.0342 15.7787 14.8574 5.4488 10.3790 8.4035 10.4241 5.7657 4.8064 11.5931 11.0941 10.8148 10.0254 3.7930 8.7436 2.8947 10.8476 7.6668 7.0855 6.7307 4.6900 4.2717 3.7747 6.0738 6.9457 9.6091 5.2343 10.1105 12.7311 5.6217 4.1024 8.2023 7.0930 4.9761 4.7692 1.4841 1.2920 2.1937 7.2103 2.8660 1.4593 1.3812 1.3165 6.2269 1.4677 5.6791 1.4275 2.4205 1.6043 2.0392 1.5863 2.5372 2.3666 6.0460 1.1345 8.0265 3.1774 1.7784 3.5855 1.2732 4.8546 9.2635 6.6149 2.8377 3.9885 1.2161 3.7466 4.2456 1.3892 1.5919 1.0704 6.5907 5.9408 6.8257 7.8893 1.0393 1.0944 1.1002 1.0893 1.0907 1.0963 1.0783 1.0911 1.0930 1.0952 0.0005 0.0003 0.0007 0.0070 0.0124 0.0168 0.0135 0.0759 0.0687 0.0626 0.0988 0.1390 0.2623 0.2696 0.1105 0.2515 0.2523 0.3614 0.2827 0.2517 0.7117 0.7395 0.8030 0.7702 0.3221 0.7847 0.2842 1.1486 0.8180 0.8345 0.8771 0.6547 0.6620 0.6576 1.2151 1.5675 2.3039 1.2817 2.7854 3.5874 1.6155 1.1838 2.5427 2.4681 1.7690 1.8607 0.5934 0.5309 0.9134 3.1383 1.3026 0.7278 0.7286 0.7090 3.3908 0.8261 3.2467 0.8300 1.5596 1.0404 1.4163 1.1858 1.9063 1.8280 4.8596 0.9496 6.7996 2.7914 1.7211 3.5718 1.2719 5.1390 10.1656 7.4647 3.2430 4.5871 1.4037 4.5024 5.2884 1.7663 2.0287 1.3716 9.2785 8.8401 10.2013 11.8340 5.4475 6.0614 6.2148 6.3378 6.3580 6.4835 6.4267 6.5191 6.5329 6.5491 0.6376 1.0057 1.2390 0.3430 0.6972 0.3451 0.1806 0.9562 2.5713 3.9228 2.3797 2.0114 0.3780 0.9221 0.5880 7.6941 8.1171 12.9932 15.7896 9.0595 0.7322 0.1884 3.0201 8.4722 4.5295 12.4563 0.6352 183.6900 8.3098 1.5648 32.3597 2.0544 125.6819 13.8721 45.4336 0.4166 15.1176 10.6113 19.3309 82.5424 6.6270 2.0178 9.9676 68.2241 5.8720 73.7651 25.0808 5.2637 136.2717 5.4292 59.4433 34.1567 0.4879 2.0638 24.0371 2.2125 0.8372 1.6972 40.0849 29.6169 19.6588 45.8844 19.3994 76.8553 290.9994 22.3722 142.0964 12.6311 112.4482 73.1591 5.2092 103.9081 50.0485 2.1057 13.6981 37.8859 18.8362 93.2237 388.6858 17.9423 19.5069 14.6882 73.3655 20.8499 0.4446 1.7423 19.4613 16.5899 12.8243 9.6150 8.6349 5.1207 110.6631 58.1882 6.7845 5.3874 17 16 8 8 8 8 8 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 0.04 -0.07 -0.06 0.01 0.06 0.00 0.05 0.09 -0.05 0.00 0.10 0.05 -0.08 -0.01 0.09 0.07 0.03 -0.15 -0.08 0.05 0.10 0.07 0.11 0.04 -0.02 0.07 0.03 -0.06 0.02 0.08 0.05 0.06 -0.05 -0.01 0.04 0.01 -0.01 -0.01 0.00 -0.03 0.01 0.03 0.03 0.03 -0.03 -0.03 -0.05 -0.16 0.00 -0.02 0.16 -0.03 -0.12 0.00 -0.04 -0.10 -0.16 -0.01 -0.08 0.16 -0.01 -0.02 0.01 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