Gaussian 09 GINC-KIMIK2034 CBGUSER 000151172 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.21169999999984 0 1 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000151172.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 000151172 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 2 3 10 17 18 18 19 19 33 34 19 35 36 9 12 13 20 10 11 14 16 21 22 23 24 25 26 27 15 28 16 18 29 30 31 32 1.4547 1.4553 1.7502 1.7776 1.2455 1.393 1.3073 1.3768 1.0142 1.014 1.3748 1.0136 1.0145 1.494 1.5394 1.5395 1.0812 1.3948 1.395 1.3948 1.3949 1.0865 1.0957 1.0958 1.0952 1.0955 1.0958 1.0953 1.3948 1.085 1.3948 1.4545 1.0868 1.0861 1.0932 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 18 19 19 33 19 19 35 9 9 9 12 12 13 8 8 10 1 1 9 9 9 16 8 8 8 22 22 23 8 8 8 25 25 26 10 10 15 14 14 16 11 11 15 1 1 1 30 30 31 4 4 5 5 5 6 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 3 10 17 10 17 17 19 33 34 34 35 36 36 12 13 20 13 20 20 10 11 11 9 14 14 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 18 18 15 29 29 30 31 32 31 32 32 5 15 15 6 7 7 119.9217 107.7849 108.0079 108.7497 107.0487 104.2482 120.2102 121.0583 121.5239 117.4171 122.8515 120.7732 116.3752 112.3841 112.3958 114.8944 109.9225 104.2339 102.2727 121.3648 118.6416 119.9935 121.1573 118.8418 120.0009 120.0046 121.4313 118.5641 110.791 110.5708 112.1318 107.7956 107.9099 107.4682 111.8596 110.6139 111.2795 107.3791 107.6114 107.9114 120.0049 119.2404 120.7503 120.0002 120.013 119.9867 119.9958 118.5873 121.4169 111.9834 107.4082 108.7116 108.8166 110.6715 109.1617 122.4252 120.6226 116.9226 127.5273 120.4769 111.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 19 19 18 18 33 33 34 34 35 35 36 36 12 12 13 13 20 20 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 8 8 11 11 8 8 10 10 1 1 9 9 9 9 21 21 10 10 28 28 14 14 18 18 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 9 14 9 14 9 14 30 31 32 30 31 32 30 31 32 4 15 6 7 5 7 5 7 5 6 5 6 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 21 16 21 15 28 15 28 15 29 15 29 16 18 16 18 11 29 11 29 4 5 4 5 44.6451 -135.395 176.105 -3.9352 -69.9639 109.996 -46.9819 72.4308 -169.5747 -177.3959 -57.9831 60.0113 67.4693 -173.1179 -55.1235 -91.9728 89.9946 -179.9941 0.7718 0.418 179.7061 -179.8852 -0.5971 0.1251 -179.2198 -179.9756 0.6795 -117.7123 62.3089 117.6564 -62.3224 1.2529 -178.7259 56.3108 175.761 -64.3213 -177.706 -58.2558 61.6619 -68.7286 50.7216 170.6393 66.6365 -173.71 -53.7678 -59.34 60.3135 -179.7443 -169.6129 -49.9594 69.9828 -0.018 -179.9774 179.9605 0.0011 179.9639 0.0138 -0.0152 -179.9653 -179.9517 -0.708 0.0086 179.2523 0.0194 179.9875 179.971 -0.061 -0.0044 179.9216 -179.2365 0.6895 -0.0097 -179.9768 -179.9356 0.0972 -177.9896 0.0806 1.9363 -179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10347 LenP2D= 32884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00250 0.00281 0.00843 0.01008 0.01109 0.01268 0.01472 0.01599 0.01743 0.01884 0.01943 0.02051 0.02145 0.02156 0.02156 0.02158 0.02167 0.02202 0.02242 0.02599 0.03889 0.04999 0.05337 0.05408 0.05521 0.05580 0.05743 0.06397 0.06456 0.06714 0.08619 0.09230 0.10039 0.11981 0.14748 0.15157 0.15852 0.15975 0.15986 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16015 0.16031 0.16044 0.16110 0.16427 0.16811 0.18114 0.18236 0.21218 0.22477 0.23645 0.23978 0.24487 0.24958 0.25039 0.25105 0.25648 0.26413 0.27157 0.28556 0.29008 0.29645 0.32055 0.33468 0.34148 0.34156 0.34176 0.34203 0.34239 0.34311 0.34455 0.34575 0.35192 0.35207 0.35272 0.35439 0.36297 0.37664 0.41169 0.42339 0.43516 0.45278 0.45287 0.45351 0.45453 0.46359 0.46500 0.47702 0.49882 0.50879 0.55064 0.55808 0.62866 0.84385 0.93757 1.06819 RFO step: Lambda=-3.25985450D-07. 1 2 3 0.00112915 0.00000227 0.00000000 0.00000223 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.09791 3.09420 3.63219 3.62220 2.45411 2.61462 2.56025 2.59886 1.92386 1.92083 2.58709 1.96780 1.92420 2.89684 2.93523 2.93306 2.08795 2.67554 2.69290 2.64994 2.65762 2.07042 2.08529 2.08863 2.08973 2.08926 2.08881 2.09021 2.67295 2.06843 2.67872 2.83485 2.06890 2.07587 2.07686 2.07584 2.09544 1.93877 1.87077 1.86509 1.85124 1.82220 2.09806 2.03238 2.15184 2.09885 1.98322 2.14927 2.15062 1.92841 1.94179 1.90384 1.94141 1.84859 1.89686 2.18440 2.09225 2.00649 2.13251 1.97374 2.17659 2.13139 2.06853 2.08325 1.93170 1.91882 1.94719 1.88657 1.89271 1.88516 1.94774 1.91937 1.94985 1.87898 1.87705 1.88827 2.06991 2.11929 2.09388 2.07610 2.11586 2.09121 2.10571 2.11843 2.05901 1.87707 1.82501 1.86123 1.95889 1.97094 1.95975 2.19971 2.08323 2.00024 2.02494 2.16961 2.08864 0.70963 -2.40505 3.02520 -0.08948 -1.30123 1.86728 -0.97619 1.10927 -3.09493 3.04856 -1.14918 0.92981 1.08186 -3.11587 -1.03688 -0.01477 3.12387 -3.12952 0.01147 0.01398 -3.12704 3.13912 -0.00189 -0.00308 3.13789 -3.13232 0.00865 -2.02001 1.11140 2.09770 -1.05407 0.00532 3.13674 1.03718 3.12011 -1.07206 -3.08032 -0.99739 1.09363 -1.02231 1.06061 -3.13155 1.10759 -3.09160 -0.99458 -1.05050 1.03350 3.13052 -3.07909 -0.99509 1.10193 0.00015 3.11162 -3.13171 -0.02023 -3.12431 0.01146 0.00810 -3.13931 3.13224 0.00589 0.01836 -3.10799 0.00511 3.13807 -3.13062 0.00234 -0.00354 -3.13936 3.12304 -0.01278 -0.00755 -3.14080 3.12836 -0.00489 -3.13765 0.00668 0.00976 -3.12909 0.00003 0.00003 -0.00006 -0.00008 -0.00013 0.00011 -0.00008 0.00003 0.00000 0.00001 0.00002 -0.00015 0.00001 0.00003 0.00003 0.00004 0.00003 0.00007 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00023 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 0.00004 -0.00001 0.00010 0.00010 0.00000 -0.00008 -0.00008 0.00015 -0.00014 0.00016 0.00000 0.00002 0.00006 -0.00042 0.00000 -0.00001 0.00004 0.00005 0.00009 0.00003 -0.00002 0.00001 0.00010 0.00001 0.00002 0.00000 0.00010 0.00003 0.00004 0.00003 0.00011 0.00001 0.00000 0.00000 0.00002 0.00006 0.00004 0.00002 0.00004 0.00016 -0.00010 -0.00003 0.00004 -0.00015 -0.00001 0.00007 0.00000 -0.00013 0.00040 -0.00008 -0.00031 -0.00002 -0.00003 0.00006 -0.00015 0.00009 0.00006 0.00002 -0.00001 -0.00001 -0.00010 0.00012 -0.00001 0.00001 -0.00004 0.00003 0.00027 -0.00006 -0.00011 -0.00012 0.00004 -0.00002 0.00001 -0.00002 0.00009 -0.00006 -0.00001 -0.00001 0.00006 0.00008 -0.00014 -0.00008 0.00005 0.00003 0.00004 -0.00003 0.00000 0.00006 0.00005 0.00009 -0.00012 -0.00006 0.00001 -0.00001 0.00015 -0.00014 -0.00024 0.00050 -0.00025 -0.00015 -0.00053 0.00001 -0.00038 -0.00002 -0.00040 -0.00182 -0.00191 -0.00183 -0.00183 -0.00192 -0.00184 -0.00176 -0.00185 -0.00177 0.00050 0.00066 -0.00209 -0.00206 0.00206 0.00203 -0.00289 -0.00292 0.00146 0.00149 -0.00034 -0.00031 -0.00034 -0.00025 -0.00011 -0.00002 -0.00021 -0.00012 0.00036 0.00034 0.00020 0.00020 0.00018 0.00004 0.00025 0.00022 0.00009 -0.00076 -0.00084 -0.00081 -0.00060 -0.00068 -0.00065 -0.00066 -0.00074 -0.00071 -0.00018 0.00024 -0.00027 0.00016 -0.00017 -0.00020 -0.00009 -0.00012 0.00024 0.00038 -0.00015 -0.00001 0.00002 0.00021 0.00005 0.00024 0.00006 -0.00006 -0.00007 -0.00019 0.00000 -0.00019 0.00012 -0.00007 0.00107 0.00092 0.00094 0.00079 -0.00009 -0.00011 -0.00022 -0.00026 -0.00012 0.00028 0.00005 0.00001 0.00000 0.00001 -0.00005 -0.00010 0.00001 0.00010 0.00006 0.00010 0.00002 0.00014 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00017 0.00004 0.00005 0.00000 0.00017 -0.00006 -0.00038 -0.00016 0.00005 0.00008 -0.00018 0.00013 0.00006 0.00017 0.00007 -0.00026 0.00000 -0.00004 0.00005 -0.00005 0.00006 -0.00001 0.00008 0.00000 -0.00008 0.00005 0.00003 -0.00008 -0.00019 0.00005 0.00011 0.00011 -0.00008 0.00001 0.00005 -0.00004 -0.00005 0.00009 -0.00003 -0.00001 0.00008 -0.00003 -0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 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0.00004 0.00010 0.00006 0.00004 0.00001 0.00005 0.00009 0.00006 0.00003 -0.00012 0.00019 -0.00005 -0.00003 0.00021 -0.00021 -0.00040 -0.00010 0.00003 -0.00006 0.00022 0.00005 -0.00024 0.00014 0.00004 -0.00020 -0.00015 0.00005 0.00011 -0.00004 0.00005 -0.00001 -0.00002 0.00011 -0.00010 0.00006 0.00000 -0.00005 0.00008 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00006 -0.00006 0.00004 0.00003 -0.00004 -0.00003 0.00014 0.00005 -0.00019 -0.00008 0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00020 0.00021 0.00019 -0.00025 -0.00019 -0.00008 0.00009 0.00019 -0.00027 -0.00012 0.00035 -0.00023 -0.00024 -0.00027 -0.00028 -0.00031 -0.00015 -0.00018 -0.00336 -0.00344 -0.00335 -0.00330 -0.00339 -0.00329 -0.00326 -0.00335 -0.00325 0.00036 0.00104 -0.00207 -0.00223 0.00187 0.00202 -0.00509 -0.00495 0.00215 0.00199 -0.00029 -0.00045 -0.00034 -0.00049 -0.00028 -0.00043 -0.00032 -0.00046 -0.00084 -0.00082 -0.00084 -0.00079 -0.00077 -0.00079 -0.00071 -0.00069 -0.00071 0.00044 0.00047 0.00043 0.00033 0.00037 0.00032 0.00029 0.00033 0.00028 -0.00005 -0.00002 0.00008 0.00012 0.00000 -0.00011 -0.00013 -0.00024 -0.00004 0.00009 -0.00007 0.00006 0.00011 0.00013 0.00022 0.00024 0.00004 -0.00007 -0.00010 -0.00020 -0.00006 -0.00008 0.00005 0.00003 0.00195 0.00132 0.00184 0.00121 3.09792 3.09420 3.63197 3.62186 2.45390 2.61505 2.56016 2.59902 1.92386 1.92086 2.58710 1.96728 1.92421 2.89693 2.93533 2.93321 2.08805 2.67571 2.69293 2.64990 2.65767 2.07043 2.08531 2.08869 2.08976 2.08930 2.08885 2.09026 2.67305 2.06848 2.67876 2.83486 2.06894 2.07596 2.07692 2.07587 2.09531 1.93896 1.87071 1.86506 1.85144 1.82199 2.09766 2.03228 2.15188 2.09879 1.98344 2.14932 2.15038 1.92856 1.94184 1.90364 1.94126 1.84864 1.89697 2.18436 2.09230 2.00648 2.13249 1.97385 2.17650 2.13145 2.06853 2.08320 1.93178 1.91881 1.94719 1.88655 1.89266 1.88515 1.94780 1.91931 1.94989 1.87901 1.87701 1.88824 2.07005 2.11934 2.09369 2.07602 2.11589 2.09126 2.10570 2.11842 2.05903 1.87727 1.82522 1.86142 1.95863 1.97075 1.95967 2.19980 2.08341 1.99997 2.02482 2.16996 2.08841 0.70939 -2.40532 3.02492 -0.08979 -1.30138 1.86710 -0.97954 1.10582 -3.09827 3.04525 -1.15257 0.92652 1.07860 -3.11922 -1.04013 -0.01442 3.12491 -3.13159 0.00924 0.01585 -3.12501 3.13403 -0.00684 -0.00093 3.13987 -3.13260 0.00820 -2.02036 1.11091 2.09742 -1.05450 0.00500 3.13627 1.03634 3.11928 -1.07290 -3.08111 -0.99816 1.09284 -1.02302 1.05992 -3.13226 1.10802 -3.09112 -0.99415 -1.05017 1.03387 3.13084 -3.07880 -0.99476 1.10221 0.00009 3.11160 -3.13163 -0.02011 -3.12431 0.01135 0.00797 -3.13955 3.13220 0.00599 0.01828 -3.10793 0.00522 3.13820 -3.13040 0.00258 -0.00350 -3.13943 3.12295 -0.01299 -0.00761 -3.14088 3.12841 -0.00486 -3.13570 0.00800 0.01160 -3.12789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000031 0.005796 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.503529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 2 3 10 17 18 18 19 19 33 34 19 35 36 9 12 13 20 10 11 14 16 21 22 23 24 25 26 27 15 28 16 18 29 30 31 32 1.6393 1.6374 1.9221 1.9168 1.2987 1.3836 1.3548 1.3753 1.0181 1.0165 1.369 1.0413 1.0182 1.5329 1.5533 1.5521 1.1049 1.4158 1.425 1.4023 1.4064 1.0956 1.1035 1.1053 1.1058 1.1056 1.1053 1.1061 1.4145 1.0946 1.4175 1.5001 1.0948 1.0985 1.099 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-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 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 2 2 2 3 3 10 18 19 19 33 19 19 35 9 9 9 12 12 13 8 8 10 1 1 9 9 9 16 8 8 8 22 22 23 8 8 8 25 25 26 10 10 15 14 14 16 11 11 15 1 1 1 30 30 31 4 4 5 5 5 6 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 3 10 17 10 17 17 19 33 34 34 35 36 36 12 13 20 13 20 20 10 11 11 9 14 14 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 18 18 15 29 29 30 31 32 31 32 32 5 15 15 6 7 7 120.0597 111.0832 107.1871 106.8619 106.068 104.4046 120.2101 116.4467 123.2916 120.255 113.6302 123.1444 123.2214 110.4899 111.2564 109.0818 111.2345 105.9166 108.6823 125.157 119.877 114.9637 122.1838 113.0871 124.7095 122.1196 118.5182 119.3613 110.6785 109.9402 111.5658 108.0924 108.4441 108.0116 111.5974 109.9718 111.718 107.6576 107.547 108.19 118.597 121.4265 119.9707 118.9519 121.2299 119.8174 120.6482 121.3771 117.9729 107.548 104.5655 106.6407 112.2358 112.9265 112.2854 126.0344 119.3602 114.6052 116.0205 124.3093 119.6702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 19 19 18 18 33 33 34 34 35 35 36 36 12 12 13 13 20 20 9 9 9 13 13 13 20 20 20 9 9 9 12 12 12 20 20 20 8 8 11 11 8 8 10 10 1 1 9 9 9 9 21 21 10 10 28 28 14 14 18 18 14 14 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 9 14 9 14 9 14 30 31 32 30 31 32 30 31 32 4 15 6 7 5 7 5 7 5 6 5 6 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 21 16 21 15 28 15 28 15 29 15 29 16 18 16 18 11 29 11 29 4 5 4 40.6587 -137.7994 173.3313 -5.1267 -74.5549 106.9871 -55.9313 63.5563 -177.3262 174.6694 -65.843 53.2745 61.9863 -178.5262 -59.4087 -0.8463 178.9845 -179.308 0.6572 0.801 -179.1659 179.8586 -0.1084 -0.1764 179.7876 -179.4687 0.4954 -115.7382 63.6786 120.1894 -60.3938 0.3049 179.7217 59.426 178.7689 -61.4244 -176.4891 -57.1462 62.6605 -58.5742 60.7687 -179.4245 63.4599 -177.1355 -56.985 -60.1895 59.2151 179.3656 -176.4189 -57.0143 63.1362 0.0084 178.2829 -179.4338 -1.1593 -179.0097 0.6568 0.4644 -179.8692 179.4643 0.3377 1.0518 -178.0748 0.2926 179.7981 -179.3712 0.1344 -0.2025 -179.8722 178.9372 -0.7325 -0.4327 -179.9547 179.2417 -0.2803 -179.774 0.383 0.5592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.21169999999984 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454669 0.000000 1.455270 2.519086 0.000000 6.307926 7.222394 6.345150 0.000000 5.240989 6.336940 4.793151 2.313479 0.000000 6.088986 7.036557 5.164468 4.425372 2.407784 0.000000 5.749411 6.421222 5.306070 3.293487 2.328611 2.281078 0.000000 3.085922 2.873537 4.498324 6.455762 6.495475 8.017560 6.904856 0.000000 2.744942 3.081359 3.904755 4.994874 5.030758 6.672903 5.546531 1.493972 0.000000 1.750192 2.595097 2.611201 4.762143 4.177821 5.571139 4.790685 2.519243 1.394800 0.000000 4.038296 4.423203 5.024666 4.183265 4.842804 6.763670 5.370237 2.485105 1.394962 2.415926 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74089 1.22759 0.97483 1.00620 1.14024 0.44826 1.80044 1.80021 1.79995 0.20752 0.20810 0.20822 0.75881 0.75337 0.74846 0.29952 0.42828 0.37344 1.13252 0.85911 0.95158 1.03320 1.11434 1.23703 1.06426 0.38279 0.46798 0.34076 1.13253 0.85908 0.95484 1.02322 1.08351 1.09672 1.23180 0.35476 0.37481 0.47351 1.13248 0.85919 0.97277 0.85341 1.28784 1.10960 0.99047 0.40270 0.24154 0.36023 1.15940 0.83076 0.85162 0.69661 1.01148 0.97012 1.04797 0.23936 0.04869 0.25918 1.15900 0.83145 0.81535 0.72348 1.14878 1.02745 0.99666 0.44478 0.28322 0.20740 1.15902 0.83142 0.82112 0.70430 1.16260 1.05679 0.95481 0.47519 0.32224 0.15924 1.17420 0.81404 0.71974 0.59882 0.85883 0.94906 0.86344 0.06589 0.18471 0.03442 1.17437 0.81374 0.76109 0.35523 0.93277 0.92498 0.74320 -0.15316 -0.45500 0.17009 1.17418 0.81366 0.73084 0.66383 0.94419 0.87556 0.86489 0.15837 -0.00499 0.27010 1.17431 0.81393 0.75065 0.55417 0.93461 0.93863 0.77312 0.10436 0.12267 0.23809 1.17423 0.81427 0.72715 0.69165 0.92505 0.91697 0.87463 0.22864 0.20540 0.14975 1.17424 0.81427 0.72596 0.69032 0.90876 0.91462 0.89353 0.20372 0.21230 0.17066 1.17434 0.81377 0.75168 0.59257 0.92944 0.96970 0.72982 0.09392 0.12585 0.19358 1.17429 0.81381 0.76025 0.39638 0.92012 0.93126 0.79789 -0.06729 -0.28848 0.23014 1.17438 0.81389 0.75468 0.58386 0.93358 0.96370 0.72330 0.09140 0.18991 0.20047 1.17411 0.81420 0.72843 0.77055 0.93674 0.97823 0.87035 0.17948 0.23481 0.12187 1.17445 0.81383 0.78816 0.31240 0.92728 0.86686 0.73500 0.13843 0.09568 0.21156 1.17441 0.81447 0.77856 0.16732 0.82626 0.84664 0.86391 0.10680 0.03549 0.11788 0.52390 0.21647 0.51917 0.22280 0.51262 0.23779 0.51447 0.26373 0.51622 0.27755 0.51609 0.26549 0.51443 0.25772 0.51655 0.26722 0.50856 0.16913 0.51339 0.19820 0.50750 0.22029 0.50236 0.20201 0.50322 0.22871 0.48834 0.17075 0.49511 0.19264 0.49025 0.15007 0.49804 0.19872 -0.5834 0.4089 1.1371 1.3419 -105.2552 -128.3260 -114.9961 26.1411 25.0991 -9.0289 10.9372 -12.1335 1.1963 26.1411 25.0991 -9.0289 101.7935 -69.0861 12.0654 33.3825 84.8770 38.9699 50.4895 -4.5469 -6.3065 24.6203 -4923.2874 -2083.7203 -592.2802 500.9568 247.8173 177.8952 -20.1304 56.2214 23.1582 -1118.0506 -892.6709 -434.9580 -40.2411 67.8659 34.1308 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 0 266.21169999999984 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639344 0.000000 1.637379 2.838579 0.000000 6.490844 7.624164 6.435393 0.000000 5.297846 6.613175 4.713333 2.390583 0.000000 6.875093 8.210617 5.820416 4.200934 2.315526 0.000000 7.700850 8.980742 7.079950 2.619083 2.408475 2.372665 0.000000 3.343220 3.203269 4.896189 6.628669 6.640726 8.783546 8.732154 0.000000 2.932222 3.414797 4.189394 5.137243 5.132865 7.319489 7.199686 1.532940 0.000000 1.922074 2.940875 2.863765 4.840061 4.211901 6.230054 6.487213 2.618014 1.415835 0.000000 4.214970 4.783963 5.244032 4.249561 4.880914 7.184543 6.608038 2.560650 1.425019 2.395474 0.000000 4.363664 3.771459 5.833924 7.173149 7.392868 9.549179 9.362284 1.553257 2.535636 3.644566 3.132738 0.000000 4.434014 4.462900 5.985923 7.206956 7.463330 9.646456 9.433413 1.552108 2.546396 3.686425 3.118333 2.562807 0.000000 2.788295 4.037440 2.962621 3.704068 2.810011 4.864804 5.110793 3.921641 2.496406 1.402287 2.819284 4.819593 4.874782 0.000000 4.133542 5.249473 4.358760 2.418117 2.427583 4.734982 4.316392 4.418844 2.886654 2.421962 2.453495 5.146434 5.185081 1.414465 0.000000 4.688989 5.542812 5.320219 2.843423 3.731396 6.043287 5.248093 3.869597 2.477821 2.771866 1.406352 4.431030 4.437926 2.439513 1.417515 0.000000 1.916786 2.866803 2.844718 7.385142 6.280092 7.794721 8.617319 3.775684 3.693142 3.033392 4.937436 5.141022 4.231709 3.899416 5.103751 5.522777 0.000000 5.314338 6.521998 5.153010 1.298657 1.383598 3.599674 2.823459 5.918317 4.386574 3.810433 3.821453 6.588546 6.637247 2.539964 1.500138 2.524775 6.269265 0.000000 6.563219 7.882012 5.804251 2.831888 1.354826 1.375257 1.369031 7.987929 6.473652 5.564036 6.132847 8.703847 8.784216 4.161796 3.695952 4.890370 7.507092 2.374094 0.000000 2.727248 2.322163 4.355851 7.256577 6.919262 8.918628 9.152104 1.104896 2.162898 2.711791 3.460981 2.138852 2.174507 4.112714 4.914045 4.639529 3.084270 6.395160 8.272636 0.000000 5.100364 5.461505 6.254935 4.892094 5.850951 8.165446 7.391809 2.736418 2.172992 3.394991 1.095620 2.990924 2.940673 3.914826 3.440377 2.165454 5.687836 4.689322 7.048880 3.800450 0.000000 4.126677 3.357131 5.444621 7.113941 7.144135 9.195890 9.138762 2.200181 2.787060 3.569252 3.466275 1.103486 3.523615 4.651842 5.079208 4.567330 5.267164 6.455791 8.426780 2.468830 3.550640 0.000000 4.984218 4.141416 6.523340 8.261705 8.454939 10.590104 10.456439 2.192064 3.494241 4.561545 4.150186 1.105253 2.784495 5.818228 6.216555 5.491082 5.550196 7.673460 9.776192 2.473345 3.890105 1.787954 0.000000 5.165280 4.762636 6.559228 6.852073 7.425643 9.655365 9.195352 2.213187 2.817539 4.088026 2.874807 1.105838 2.853760 5.072950 5.092729 4.131491 5.948245 6.459684 8.688792 3.080904 2.407419 1.792400 1.788941 0.000000 5.245303 5.359531 6.723385 6.921723 7.532916 9.790772 9.305913 2.212379 2.847740 4.151324 2.882517 2.834021 1.105589 5.157383 5.165168 4.168295 5.159458 6.544903 8.807743 3.106415 2.357709 3.859945 3.144815 2.679066 0.000000 5.026820 4.760215 6.640027 8.295595 8.511927 10.669996 10.519377 2.191530 3.501743 4.586446 4.148551 2.801232 1.105350 5.857103 6.248459 5.503660 4.696351 7.715360 9.843436 2.491082 3.869510 3.797945 2.567106 3.201165 1.784796 0.000000 4.279119 4.617407 5.740309 7.140252 7.250976 9.354222 9.237121 2.214279 2.798803 3.645020 3.417728 3.535217 1.106093 4.742097 5.124790 4.548835 3.667714 6.516136 8.548822 2.557376 3.445548 4.384681 3.806121 3.871019 1.784134 1.791247 0.000000 2.851441 4.232746 2.397123 4.047603 2.457337 4.141793 4.865657 4.800083 3.481931 2.182905 3.913676 5.710955 5.787976 1.094564 2.178447 3.434876 3.992742 2.759437 3.713091 4.801265 5.009192 5.433084 6.668440 6.058564 6.164448 6.723939 5.568725 0.000000 5.782284 6.611701 6.355880 2.479655 4.060193 6.291479 5.079890 4.746552 3.472972 3.866516 2.186271 5.150503 5.147020 3.420877 2.159589 1.094813 6.569243 2.697807 5.014890 5.609218 2.513668 5.331807 6.186329 4.648175 4.671978 6.194586 5.289311 4.325640 0.000000 2.480015 3.029528 3.761742 7.630817 6.843697 8.552119 9.138537 3.132718 3.404053 3.187941 4.645260 4.545739 3.322817 4.283587 5.325532 5.460503 1.098503 6.621559 8.122345 2.465174 5.220304 4.867827 4.832459 5.344573 4.310274 3.681362 2.739921 4.625497 6.470511 0.000000 2.437518 3.044674 3.039823 8.334720 7.037626 8.346365 9.391808 4.608633 4.674236 3.961362 5.973686 5.856585 5.089694 4.779073 6.063776 6.560782 1.099027 7.168481 8.210039 3.750960 6.716375 5.896042 6.143312 6.757603 6.085323 5.390165 4.561351 4.704787 7.621148 1.824361 0.000000 2.467121 3.772138 2.968106 6.901040 5.743106 7.171960 7.993563 4.334133 3.937944 3.149703 4.974618 5.787635 4.646133 3.678964 4.790868 5.333489 1.098489 5.800241 6.902417 3.860224 5.787913 5.957360 6.308346 6.464799 5.436361 5.259022 3.916822 3.677260 6.322338 1.831262 1.824878 0.000000 6.200097 7.532968 5.007981 4.678199 2.442306 1.018063 3.270471 8.413276 7.015508 5.807044 7.079241 9.225176 9.331100 4.519893 4.690515 6.078436 7.119389 3.824579 2.043256 8.430554 8.116241 8.836310 10.226442 9.444742 9.586870 10.311537 9.016352 3.636859 6.495944 7.950784 7.580960 6.532641 0.000000 7.863123 9.189502 6.749446 4.889814 3.265202 1.016458 2.632901 9.795107 8.324710 7.246203 8.145518 10.543486 10.646196 5.878394 5.692438 6.961206 8.756736 4.468669 2.111663 9.934653 9.103748 10.176190 11.590132 10.626466 10.768294 11.675865 10.342767 5.154040 7.126218 9.534083 9.275295 8.107066 1.764206 0.000000 7.640139 8.867198 7.236726 1.785867 2.555426 3.271844 1.041315 8.268001 6.746542 6.220720 5.986303 8.839524 8.895495 4.914570 3.884487 4.588455 8.545014 2.412761 2.025198 8.797269 6.673014 8.685462 9.936511 8.571038 8.665435 9.988480 8.752662 4.897455 4.258044 8.949790 9.402656 7.956000 4.063327 3.653666 0.000000 8.627437 9.914741 7.909282 3.553888 3.334716 2.628920 1.018240 9.748202 8.215904 7.479513 7.619165 10.367286 10.446649 6.093606 5.333889 6.251489 9.530934 3.841637 2.106039 10.155530 8.385229 10.122217 11.463195 10.191344 10.310914 11.534036 10.234612 5.778407 6.032097 10.089250 10.269602 8.876909 3.634097 2.481055 1.811901 0.000000 0.5370972 0.1870087 0.1488038 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10050 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1253.36739962170 -1253.52090860315 -0.153508981453 -1253.41453523708 0.106373366064 -1251.13353075843 2.281004478654 -1251.13352754040 0.000003218029 -1250.20618060213 0.927346938269 -1250.02226101431 0.183919587823 -1239.25349598865 10.768765025656 -1253.25427826791 -14.000782279260 -1252.92950238556 0.324775882350 -1254.01543898958 -1.085936604018 -1254.03600329203 -0.020564302449 -1254.07134859290 -0.035345300867 -1254.07391228144 -0.002563688539 -1254.07422641561 -0.000314134174 -1254.07435429952 -0.000127883911 -1254.07437913057 -0.000024831044 -1254.07438731388 -0.000008183315 -1254.07438901072 -0.000001696837 -1254.07438933789 -0.000000327168 -1254.07438939435 -0.000000056458 -1254.07438940374 -0.000000009400 -1254.07438940400 -0.000000000253 -1254.07438940408 -0.000000000085 -1254.07438940405 0.000000000030 -1254.07438940404 0.000000000014 -1254.07438940 26 1.251278275423e+03 -6.264830282300e+03 2.099086796261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29527301e-01 1.60877044e-01 4.47384007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014904485 -0.079899125 -0.081079801 -0.114711136 0.018448284 0.144565963 0.133496445 0.121540921 -0.016053306 0.016655199 -0.035622556 -0.001860724 0.006105665 0.016835469 -0.010349979 0.004216531 0.009215268 -0.015364749 0.000493080 -0.001730963 0.028732926 -0.031047034 -0.012766595 0.000563504 -0.022768879 0.004871466 0.004125479 0.031594718 -0.045966230 -0.005252093 0.010504362 -0.008359043 -0.000590628 0.003058907 -0.000437476 0.004202592 0.002150122 -0.008563350 -0.003323506 -0.004826210 0.013919478 -0.001351248 -0.009201313 0.007128619 -0.001095476 -0.010067043 -0.014078689 0.002684763 -0.020425176 0.005804084 -0.042110743 0.015479235 0.015383994 -0.008225299 0.000161357 -0.006815601 0.007580597 0.005770359 0.014291035 0.004506034 -0.005754543 -0.002200927 0.001029482 0.002261194 0.003226632 0.003906405 -0.005724356 0.001313512 -0.000054089 0.001856092 -0.007248737 0.000130646 0.000789058 -0.007057227 -0.001322135 -0.005723516 0.001296057 0.001805319 0.001574028 0.001444372 -0.007166514 0.004888620 0.004476253 -0.001812108 0.008007975 -0.002069675 -0.001588596 -0.004003332 -0.006190588 0.001379487 -0.000573819 0.005723848 0.001020612 0.002359809 -0.001111844 -0.004702636 -0.001679201 -0.001732343 -0.003117952 -0.000277260 -0.000236657 0.000868541 0.000171479 -0.002587343 -0.003743224 0.000093067 -0.000244322 0.003062459 0.144565963 0.029357151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.18562806468 -1254.18564768541 -0.000019620724 -1254.18564595654 0.000001728869 -1254.18564795795 -0.000002001412 -1254.18564798595 -0.000000028003 -1254.18564800187 -0.000000015921 -1254.18564800278 -0.000000000909 -1254.18564800281 -0.000000000028 -1254.18564800285 -0.000000000044 -1254.18564800287 -0.000000000020 -1254.18564800 10 1.249048500387e+03 -6.094802164691e+03 2.016220832862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.280867 -18.747449 -18.747400 -18.739775 -14.040545 -14.030298 -13.983023 -10.037757 -9.996816 -9.951148 -9.942084 -9.940592 -9.923896 -9.920150 -9.918473 -9.916702 -9.916279 -9.893466 -9.884656 -7.872849 -5.892599 -5.890912 -5.889937 -0.952288 -0.949406 -0.910832 -0.859707 -0.825028 -0.808547 -0.800292 -0.739134 -0.717948 -0.689487 -0.684329 -0.620834 -0.618412 -0.603906 -0.581639 -0.554242 -0.536288 -0.527012 -0.517090 -0.490128 -0.461319 -0.450322 -0.435574 -0.430015 -0.421232 -0.419093 -0.412960 -0.398324 -0.396946 -0.388818 -0.386205 -0.375820 -0.374510 -0.367299 -0.352018 -0.351065 -0.342681 -0.324782 -0.319080 -0.301975 -0.301100 -0.294325 -0.249537 -0.247011 -0.240045 -0.235035 -0.231942 -0.224807 -0.221928 -0.217423 -0.216662 -0.201477 -0.089526 -0.065716 -0.057997 -0.032894 -0.002926 -0.000722 0.016514 0.029975 0.041095 0.065265 0.073663 0.089945 0.093744 0.104600 0.111254 0.119920 0.122391 0.125199 0.137205 0.142367 0.146870 0.153462 0.159976 0.164939 0.174118 0.179772 0.184932 0.191236 0.194167 0.203172 0.207869 0.211734 0.229759 0.236467 0.241963 0.248045 0.251849 0.255409 0.262993 0.269433 0.278727 0.279941 0.289382 0.293881 0.304009 0.306794 0.326215 0.332572 0.336418 0.345545 0.352904 0.361712 0.372748 0.376914 0.378809 0.387601 0.390290 0.407079 0.413373 0.424042 0.426565 0.430731 0.436631 0.444936 0.449773 0.455529 0.464446 0.473253 0.481755 0.492127 0.506967 0.515537 0.522093 0.535158 0.550906 0.570842 0.589926 0.605211 0.621309 0.627870 0.631948 0.649323 0.656587 0.669932 0.688831 0.699956 0.725355 0.727979 0.751395 0.756519 0.781696 0.791771 0.793611 0.808800 0.835124 0.845080 0.867845 0.884641 0.891737 0.898195 0.903279 0.916752 0.942275 0.949888 0.957530 0.983622 0.995219 1.015586 1.032414 1.048874 1.058466 1.067117 1.081799 1.096820 1.113152 1.122875 1.127010 1.132238 1.146184 1.164991 1.175434 1.206517 1.230627 1.231948 1.248713 1.257173 1.349625 1.373279 1.408788 1.426789 1.440555 1.478772 1.554767 1.691371 5.084023 5.114869 5.143830 7.424583 22.292801 22.404028 22.512298 22.522417 22.562200 22.578659 22.626814 22.635073 22.681326 22.698475 22.735597 22.799322 31.410621 31.468336 31.546688 41.430134 41.464134 41.559373 191.674517 121.098048 29.119273 29.119642 29.117824 22.045887 22.045607 22.045189 15.960310 15.956734 15.952290 15.954101 15.954915 15.953064 15.952428 15.953885 15.953806 15.958274 15.957053 15.956933 18.406078 17.468639 17.474047 17.475975 2.577684 2.208025 2.187226 2.838816 2.043944 1.976771 1.698508 1.465558 1.943352 1.597368 1.585680 1.626596 1.487698 2.172773 1.547742 1.545759 1.604878 1.503382 1.503082 1.601283 1.462791 1.570991 1.523941 1.401930 1.758979 1.453215 1.376665 1.237864 1.242611 1.164225 1.474892 1.745445 1.398427 2.125098 1.275054 1.520172 1.068598 1.471351 1.285300 1.365575 1.249941 1.254165 1.691197 1.225186 2.102861 2.069685 1.639365 2.206043 2.222019 2.234092 1.851772 2.258673 1.776624 2.764537 1.956195 1.854186 2.421862 2.777751 2.653883 1.299953 2.205325 1.090509 1.474694 1.286301 1.195770 1.818426 1.159521 1.264556 1.148872 0.985066 1.361973 1.394748 1.348771 1.685721 1.176362 1.451418 1.384086 1.407241 1.228021 1.140120 1.241252 1.320010 1.324934 1.423553 1.557703 1.452129 1.429345 1.536850 1.371342 1.505756 1.572795 1.607832 1.400783 1.418829 1.505367 1.502905 1.408163 1.358191 1.551321 2.047910 1.463570 1.720510 1.940443 2.219018 1.544196 1.653673 1.821148 1.943402 2.445450 2.177103 2.532590 1.940809 1.941847 2.414041 2.039682 2.398826 2.051347 2.600810 2.507328 1.801513 1.959555 2.249387 2.021682 2.498183 3.084931 1.805986 1.750502 2.412494 2.536664 2.665100 3.161730 2.489542 2.454873 2.292594 2.226344 2.164343 2.595826 2.589693 2.536795 2.611682 2.563491 2.438142 2.636557 2.595706 2.700476 2.554782 2.759905 2.742190 2.851426 2.824295 2.745581 3.020545 3.042396 2.819438 2.918826 2.963673 3.074026 2.870368 2.763275 2.842894 2.762132 2.833312 2.694625 2.767257 2.717992 2.849136 2.657787 2.696761 2.784068 2.894869 3.115759 2.768444 2.761008 3.137465 2.847947 2.712284 3.140857 3.042516 3.008337 3.415246 3.444541 3.982352 4.153068 3.215567 4.664471 5.177662 13.870570 13.819319 13.872768 29.778960 57.409038 57.397013 57.409296 57.397644 57.405502 57.408393 57.397350 57.399919 57.384214 57.396328 57.401171 57.386095 80.073643 80.073993 80.073086 105.857464 105.853074 105.844338 495.428385 1.249048500387D+03 PT6435.300S 2017-08-30T15:10:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.075669 -0.583564 -0.584761 -0.210222 -0.115183 -0.637573 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74103 1.22739 0.97776 1.00533 1.12587 0.64343 1.79683 1.79750 1.79715 0.20835 0.20928 0.20958 0.70547 0.70386 0.69743 0.32035 0.48030 0.46860 1.13287 0.85894 0.97586 1.02399 0.92394 1.22809 1.10752 0.35186 0.50645 0.44278 1.13286 0.85892 0.97760 1.01631 0.98953 1.03481 1.23848 0.37592 0.40970 0.52069 1.13249 0.85925 0.96341 0.87981 1.23624 1.09676 1.04671 0.41152 0.30304 0.41721 1.15959 0.83049 0.87013 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0.20628 0.22910 0.11814 1.17456 0.81390 0.79190 0.30276 0.91693 0.83958 0.72602 0.03906 0.13147 0.19719 1.17450 0.81438 0.78960 0.16797 0.89777 0.84493 0.76469 0.08876 0.02243 0.15854 0.51306 0.24376 0.51550 0.24305 0.50919 0.24159 0.51063 0.27174 0.51173 0.28253 0.51168 0.27265 0.51019 0.26591 0.51127 0.27485 0.49817 0.15788 0.50906 0.21390 0.50364 0.23310 0.50133 0.20799 0.50164 0.22915 0.48244 0.16063 0.49287 0.19213 0.45144 0.14180 0.49342 0.19922 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 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.884480 -0.552292 -0.554816 -0.346440 -0.202982 -0.611657 -0.633331 -0.246145 0.664262 -0.385516 -0.386874 -0.689792 -0.694497 -0.365011 0.273761 -0.389925 -0.747170 0.066641 0.276425 0.243178 0.241446 0.249228 0.217626 0.205747 0.215670 0.223901 0.213886 0.343948 0.277041 0.263264 0.290682 0.269209 0.356934 0.315006 0.406757 0.307360 0.00000 1.88825858e+00 -6.53376990e-01 -1.24942200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7995 -1.6607 -3.1757 5.9898 -75.9297 -129.7164 -121.1214 24.2646 14.2029 -8.5619 32.9928 -20.7939 -12.1989 24.2646 14.2029 -8.5619 432.6288 -117.4734 -69.0878 75.9575 15.3683 -20.4634 25.7870 -17.9538 -39.1311 34.9226 -4645.5384 -2287.0200 -571.1118 513.4818 100.6857 224.4684 56.5200 -215.3815 100.2941 -1369.4471 -1240.5554 -460.2187 -23.6368 0.0995 -16.5678 0 -1254.185648 5.257E-9 5.767E-5 24.5293492,-15.4597658,-9.0695833,18.0401623,10.5595285,-6.365553 C01 [X(C12H17N3O3S1)] 1.8882586 -0.653377 -1.249422 @ -0.000004768 -0.000085056 -0.000099367 -0.000022336 0.000031236 0.000019769 0.000022510 0.000016180 0.000019724 -0.000027307 0.000128171 -0.000050213 0.000034219 0.000236975 0.000061751 0.000021530 0.000020474 -0.000106594 -0.000075776 -0.000117598 0.000025619 -0.000008647 0.000000588 0.000006990 -0.000021056 -0.000035078 -0.000010190 0.000008638 0.000138849 -0.000026757 0.000010572 0.000003751 0.000003417 -0.000008323 -0.000016115 0.000006583 -0.000010727 -0.000032840 -0.000008934 -0.000059706 -0.000029825 -0.000026320 0.000037519 0.000041769 -0.000024915 -0.000017767 -0.000021775 0.000010046 0.000069705 -0.000008994 0.000156072 0.000080378 -0.000297346 0.000095363 -0.000102978 -0.000110473 -0.000035519 0.000006819 0.000040810 0.000003023 -0.000000941 -0.000004122 0.000006151 0.000006436 0.000002994 0.000006041 -0.000020540 0.000001267 -0.000003276 0.000000097 -0.000001927 0.000005425 0.000004305 -0.000011458 -0.000004582 -0.000011331 0.000008118 0.000000450 0.000006130 0.000003006 -0.000013253 0.000021945 0.000014301 0.000002337 0.000010612 -0.000012730 0.000000672 -0.000010815 -0.000018420 -0.000027059 -0.000024160 0.000005755 -0.000021675 -0.000004350 0.000008742 -0.000030306 -0.000009998 -0.000005614 0.000022453 0.000009305 0.000004478 0.000040333 0.000082544 0.000125401 -0.000034482 0.000008263 -0.000023496 0.000031226 266.21169999999984 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000151172 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21169999999984 0 1 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26087.inp" -scrdir="/scratch/" chk=000151172-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151172 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000302 0.000072 0.111541 0.028595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.943642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.3471925635 232 536 232 75 75 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 36 36 36 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 0 266.21169999999984 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639344 0.000000 1.637379 2.838579 0.000000 6.490845 7.624164 6.435393 0.000000 5.297846 6.613175 4.713333 2.390583 0.000000 6.875093 8.210616 5.820416 4.200934 2.315526 0.000000 7.700850 8.980742 7.079950 2.619083 2.408475 2.372666 0.000000 3.343220 3.203268 4.896189 6.628669 6.640727 8.783547 8.732154 0.000000 2.932223 3.414797 4.189394 5.137243 5.132865 7.319489 7.199686 1.532941 0.000000 1.922073 2.940874 2.863764 4.840061 4.211901 6.230054 6.487213 2.618015 1.415836 0.000000 4.214971 4.783963 5.244032 4.249561 4.880914 7.184542 6.608038 2.560651 1.425019 2.395474 0.000000 4.363664 3.771459 5.833924 7.173149 7.392868 9.549179 9.362285 1.553256 2.535636 3.644566 3.132739 0.000000 4.434014 4.462900 5.985922 7.206956 7.463330 9.646456 9.433414 1.552108 2.546396 3.686425 3.118333 2.562808 0.000000 2.788295 4.037439 2.962620 3.704069 2.810011 4.864804 5.110793 3.921641 2.496407 1.402287 2.819284 4.819593 4.874782 0.000000 4.133543 5.249473 4.358760 2.418117 2.427583 4.734982 4.316392 4.418844 2.886654 2.421962 2.453495 5.146434 5.185082 1.414466 0.000000 4.688989 5.542812 5.320219 2.843423 3.731396 6.043287 5.248093 3.869597 2.477821 2.771867 1.406352 4.431030 4.437926 2.439514 1.417516 0.000000 1.916786 2.866803 2.844717 7.385142 6.280091 7.794720 8.617319 3.775684 3.693142 3.033392 4.937437 5.141022 4.231709 3.899416 5.103751 5.522778 0.000000 5.314337 6.521997 5.153009 1.298658 1.383598 3.599674 2.823459 5.918318 4.386574 3.810433 3.821453 6.588546 6.637247 2.539964 1.500138 2.524775 6.269265 0.000000 6.563219 7.882011 5.804251 2.831888 1.354826 1.375258 1.369031 7.987929 6.473651 5.564035 6.132846 8.703847 8.784216 4.161796 3.695951 4.890370 7.507092 2.374094 0.000000 2.727248 2.322162 4.355850 7.256577 6.919263 8.918628 9.152105 1.104896 2.162898 2.711792 3.460981 2.138852 2.174507 4.112714 4.914046 4.639529 3.084270 6.395160 8.272636 0.000000 5.100363 5.461505 6.254934 4.892094 5.850951 8.165446 7.391809 2.736418 2.172991 3.394992 1.095620 2.990924 2.940673 3.914826 3.440377 2.165453 5.687836 4.689322 7.048879 3.800450 0.000000 4.126677 3.357132 5.444621 7.113942 7.144135 9.195890 9.138762 2.200181 2.787060 3.569252 3.466275 1.103487 3.523616 4.651842 5.079209 4.567330 5.267164 6.455791 8.426780 2.468830 3.550640 0.000000 4.984218 4.141416 6.523340 8.261705 8.454939 10.590104 10.456439 2.192063 3.494240 4.561545 4.150186 1.105252 2.784495 5.818228 6.216555 5.491081 5.550196 7.673459 9.776191 2.473345 3.890104 1.787954 0.000000 5.165280 4.762636 6.559228 6.852073 7.425643 9.655365 9.195352 2.213187 2.817539 4.088026 2.874807 1.105839 2.853760 5.072950 5.092729 4.131490 5.948246 6.459684 8.688792 3.080904 2.407419 1.792401 1.788941 0.000000 5.245304 5.359531 6.723385 6.921723 7.532916 9.790772 9.305913 2.212379 2.847740 4.151325 2.882517 2.834021 1.105590 5.157384 5.165168 4.168294 5.159459 6.544903 8.807743 3.106416 2.357708 3.859946 3.144815 2.679066 0.000000 5.026820 4.760215 6.640027 8.295596 8.511926 10.669995 10.519377 2.191530 3.501743 4.586446 4.148551 2.801232 1.105349 5.857104 6.248459 5.503659 4.696351 7.715360 9.843436 2.491083 3.869509 3.797946 2.567106 3.201165 1.784796 0.000000 4.279120 4.617407 5.740309 7.140253 7.250976 9.354222 9.237121 2.214279 2.798804 3.645021 3.417729 3.535217 1.106092 4.742098 5.124791 4.548835 3.667714 6.516136 8.548822 2.557377 3.445548 4.384682 3.806121 3.871019 1.784135 1.791247 0.000000 2.851441 4.232745 2.397122 4.047603 2.457337 4.141792 4.865658 4.800084 3.481931 2.182905 3.913676 5.710955 5.787976 1.094564 2.178448 3.434877 3.992741 2.759437 3.713091 4.801265 5.009192 5.433083 6.668440 6.058564 6.164449 6.723939 5.568725 0.000000 5.782283 6.611700 6.355879 2.479656 4.060193 6.291479 5.079890 4.746552 3.472972 3.866515 2.186270 5.150503 5.147020 3.420876 2.159589 1.094812 6.569242 2.697807 5.014889 5.609218 2.513668 5.331806 6.186328 4.648175 4.671978 6.194585 5.289311 4.325640 0.000000 2.480015 3.029527 3.761742 7.630817 6.843697 8.552118 9.138537 3.132718 3.404053 3.187941 4.645260 4.545739 3.322816 4.283587 5.325533 5.460503 1.098504 6.621559 8.122345 2.465174 5.220304 4.867827 4.832459 5.344573 4.310274 3.681362 2.739922 4.625497 6.470511 0.000000 2.437519 3.044674 3.039823 8.334721 7.037626 8.346364 9.391809 4.608634 4.674236 3.961362 5.973687 5.856584 5.089694 4.779073 6.063777 6.560782 1.099027 7.168481 8.210039 3.750960 6.716375 5.896042 6.143312 6.757603 6.085324 5.390165 4.561352 4.704787 7.621148 1.824361 0.000000 2.467121 3.772138 2.968105 6.901040 5.743106 7.171959 7.993563 4.334133 3.937944 3.149704 4.974619 5.787635 4.646132 3.678964 4.790869 5.333489 1.098489 5.800241 6.902417 3.860225 5.787913 5.957361 6.308346 6.464799 5.436362 5.259022 3.916823 3.677260 6.322338 1.831262 1.824879 0.000000 6.200097 7.532968 5.007982 4.678200 2.442307 1.018062 3.270471 8.413277 7.015509 5.807044 7.079241 9.225176 9.331100 4.519893 4.690516 6.078437 7.119389 3.824579 2.043256 8.430554 8.116241 8.836310 10.226442 9.444742 9.586870 10.311537 9.016352 3.636859 6.495944 7.950784 7.580960 6.532641 0.000000 7.863123 9.189501 6.749446 4.889814 3.265202 1.016458 2.632901 9.795107 8.324710 7.246203 8.145517 10.543486 10.646196 5.878393 5.692438 6.961206 8.756735 4.468669 2.111664 9.934653 9.103748 10.176189 11.590132 10.626466 10.768294 11.675865 10.342767 5.154040 7.126217 9.534083 9.275295 8.107065 1.764206 0.000000 7.640139 8.867198 7.236725 1.785867 2.555425 3.271844 1.041315 8.268002 6.746542 6.220720 5.986303 8.839524 8.895495 4.914570 3.884487 4.588455 8.545014 2.412761 2.025198 8.797269 6.673015 8.685462 9.936510 8.571038 8.665435 9.988480 8.752663 4.897456 4.258044 8.949790 9.402656 7.956001 4.063326 3.653665 0.000000 8.627437 9.914740 7.909282 3.553888 3.334717 2.628921 1.018240 9.748202 8.215905 7.479513 7.619165 10.367286 10.446649 6.093605 5.333889 6.251489 9.530934 3.841637 2.106040 10.155530 8.385229 10.122217 11.463195 10.191344 10.310914 11.534035 10.234613 5.778407 6.032097 10.089250 10.269603 8.876909 3.634097 2.481054 1.811901 0.000000 C12H17N3O3S 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 0 266.21169999999984 AuxInfo=1/0/N:12,13,17,16,11,14,8,15,9,10,18,19,6,7,5,4,2,3,1/E:(1,2)(13,14)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1,17.1,18.1/rA:36SO1O1O1N2NNCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s1s9;s9;s8;s8;s10;s14;s11s15;s1;s4s5s15;s5s6s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s17;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5370972 0.1870087 0.1488038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10050 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1253.45073567485 -1252.49936930254 0.951366372310 -1253.46403127460 -0.964661972060 -1253.98647316496 -0.522441890362 -1254.08143169294 -0.094958527975 -1254.16487722924 -0.083445536300 -1254.17660594058 -0.011728711342 -1254.18421360693 -0.007607666352 -1254.18544020617 -0.001226599238 -1254.18558518743 -0.000144981263 -1254.18559755624 -0.000012368809 -1254.18563270956 -0.000035153317 -1254.18563185737 0.000000852186 -1254.18563316699 -0.000001309622 -1254.18563322059 -0.000000053597 -1254.18563328953 -0.000000068937 -1254.18563329466 -0.000000005135 -1254.18563329509 -0.000000000428 -1254.18563329519 -0.000000000102 -1254.18563329519 -0.000000000002 -1254.18563329520 -0.000000000008 -1254.18563330 21 1.249048468152e+03 -6.094802150086e+03 2.016220856075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371779112. IVT= 184654 IEndB= 184654 NGot= 2818572288 MDV= 2453117729 LenX= 2453117729 LenY= 2453063464 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.78D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.59D+02 3.64D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.93D-01 1.09D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.11D-04 1.77D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.30D-08 2.81D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.81D-12 3.38D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.08D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.879 -13.891 203.346 0.642 0.451 115.242 508.689 -36.257 433.805 -18.360 -11.473 204.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2310.600S Sat Sep 2 18:04:41 2017 -88.28087 -18.74744 -18.74741 -18.73978 -14.04055 -14.03030 -13.98303 -10.03776 -9.99682 -9.95115 -9.94208 -9.94059 -9.92390 -9.92015 -9.91847 -9.91670 -9.91628 -9.89346 -9.88465 -7.87285 -5.89260 -5.89091 -5.88994 -0.95229 -0.94941 -0.91083 -0.85971 -0.82503 -0.80855 -0.80029 -0.73913 -0.71795 -0.68949 -0.68433 -0.62083 -0.61841 -0.60391 -0.58164 -0.55424 -0.53629 -0.52701 -0.51709 -0.49013 -0.46132 -0.45032 -0.43557 -0.43001 -0.42123 -0.41909 -0.41296 -0.39833 -0.39695 -0.38881 -0.38620 -0.37582 -0.37451 -0.36730 -0.35202 -0.35107 -0.34268 -0.32478 -0.31908 -0.30197 -0.30110 -0.29432 -0.24954 -0.24701 -0.24005 -0.23503 -0.23194 -0.22481 -0.22193 -0.21742 -0.21666 -0.20148 -0.08952 -0.06572 -0.05800 -0.03290 -0.00293 -0.00072 0.01651 0.02997 0.04109 0.06526 0.07366 0.08995 0.09374 0.10460 0.11126 0.11992 0.12239 0.12518 0.13721 0.14236 0.14687 0.15346 0.15997 0.16494 0.17412 0.17977 0.18494 0.19124 0.19417 0.20317 0.20787 0.21174 0.22976 0.23648 0.24195 0.24805 0.25189 0.25539 0.26300 0.26944 0.27875 0.27996 0.28938 0.29387 0.30400 0.30681 0.32622 0.33258 0.33642 0.34557 0.35290 0.36171 0.37275 0.37690 0.37880 0.38760 0.39029 0.40707 0.41337 0.42404 0.42654 0.43073 0.43660 0.44494 0.44978 0.45553 0.46444 0.47326 0.48176 0.49214 0.50698 0.51553 0.52209 0.53515 0.55089 0.57083 0.58993 0.60520 0.62131 0.62787 0.63195 0.64932 0.65659 0.66994 0.68883 0.69994 0.72534 0.72797 0.75140 0.75652 0.78170 0.79177 0.79360 0.80880 0.83511 0.84507 0.86784 0.88464 0.89174 0.89818 0.90327 0.91673 0.94228 0.94988 0.95752 0.98362 0.99522 1.01558 1.03242 1.04887 1.05848 1.06715 1.08181 1.09684 1.11314 1.12288 1.12702 1.13227 1.14625 1.16501 1.17544 1.20654 1.23065 1.23195 1.24869 1.25719 1.34965 1.37329 1.40880 1.42678 1.44057 1.47879 1.55476 1.69137 5.08401 5.11487 5.14382 7.42457 22.29280 22.40403 22.51230 22.52242 22.56220 22.57866 22.62682 22.63508 22.68133 22.69848 22.73560 22.79932 31.41062 31.46834 31.54668 41.43013 41.46414 41.55937 191.67452 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 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.884453 -0.552255 -0.554855 -0.346433 -0.203020 -0.611622 -0.633295 -0.246137 0.664580 -0.385653 -0.387044 -0.689723 -0.694499 -0.365047 0.273805 -0.389918 -0.747179 0.066610 0.276373 0.243188 0.241476 0.249218 0.217616 0.205740 0.215666 0.223894 0.213890 0.343937 0.277031 0.263274 0.290684 0.269208 0.356931 0.315010 0.406733 0.307364 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 S O O O N N N C C C C C C C C C C C C 0.884453 -0.552255 -0.554855 -0.346433 -0.203020 0.060319 0.080801 -0.002949 0.664580 -0.385653 -0.145568 -0.017149 -0.041049 -0.021110 0.273805 -0.112887 0.075987 0.066610 0.276373 0.00000 -1.79665465e+00 -4.20154461e-01 1.46605910e+00 2.88878786e+02 -1.38909170e+01 2.03346177e+02 6.42343634e-01 4.51227742e-01 1.15241681e+02 -6.7205 -6.3058 -2.5380 -0.0016 -0.0006 0.0017 23.3453 31.6481 45.3318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0119 31.6260 45.3306 61.4790 68.7185 87.6546 110.2593 135.5149 154.3451 160.2475 178.6232 192.0892 200.4450 218.5950 223.0448 229.9409 234.0479 257.8301 276.7535 324.7677 334.2541 338.7319 362.9992 381.0720 395.2410 413.1084 454.6868 471.7629 500.2056 518.4540 550.1892 559.9679 575.4691 584.0983 623.0944 657.9080 700.4847 732.3024 759.8998 768.9775 787.2008 846.9478 869.9353 878.2287 883.8024 889.8277 924.2417 932.7597 958.7452 965.8490 973.7757 996.4267 1004.5091 1011.9532 1027.6875 1057.0466 1077.3691 1113.0053 1116.8692 1157.2579 1164.8675 1207.5632 1255.0748 1294.8091 1308.9933 1320.8584 1347.0192 1378.6925 1386.7779 1393.1152 1400.0350 1408.8926 1414.0146 1420.0835 1465.1381 1466.3935 1473.3834 1480.0127 1488.9376 1502.9038 1538.2077 1560.2895 1599.7040 1610.2120 1639.0117 2975.0049 2980.3151 3021.2857 3028.7710 3069.7813 3072.8576 3080.2090 3093.6458 3135.3911 3158.5716 3164.4064 3178.3597 3182.4121 3199.6675 3546.2612 3608.7748 3701.1921 2.8826 5.3139 4.8935 4.1053 6.1528 4.4515 3.8240 3.3366 4.0445 1.3252 3.8518 4.2380 1.5897 2.3711 4.1072 3.4691 1.1832 4.0487 4.8711 5.4643 3.2174 1.2416 4.0702 3.4038 6.9716 4.4093 4.3512 4.1398 2.9411 1.2812 3.8272 3.5314 1.1655 6.6063 4.1295 6.4695 6.6356 4.8095 5.1188 4.0335 11.1086 6.7271 1.4736 3.3514 1.1349 2.5941 1.2286 6.3287 1.4185 1.3515 1.4243 1.8933 1.3724 2.4593 1.5992 1.5683 1.7977 2.6506 1.7606 1.6110 2.0800 2.1782 1.7210 1.1762 1.5262 1.7045 4.4045 1.2056 2.0841 2.5016 1.4703 1.0557 2.8735 1.0703 1.0498 1.1073 1.9620 1.0482 1.2445 3.0750 2.8206 7.0495 1.6930 6.0881 1.6658 1.0352 1.0358 1.0848 1.0246 1.0994 1.1002 1.0987 1.1001 1.0881 1.0908 1.0954 1.1069 1.1076 1.0661 1.0455 1.0879 1.1053 0.0009 0.0031 0.0059 0.0091 0.0171 0.0202 0.0274 0.0361 0.0568 0.0200 0.0724 0.0921 0.0376 0.0668 0.1204 0.1081 0.0382 0.1586 0.2198 0.3396 0.2118 0.0839 0.3160 0.2912 0.6417 0.4434 0.5300 0.5428 0.4336 0.2029 0.6826 0.6524 0.2274 1.3279 0.9446 1.6499 1.9184 1.5196 1.7415 1.4053 4.0558 2.8431 0.6571 1.5230 0.5223 1.2102 0.6184 3.2441 0.7682 0.7428 0.7958 1.1075 0.8159 1.4838 0.9951 1.0324 1.2294 1.9346 1.2939 1.2712 1.6629 1.8714 1.5972 1.1618 1.5408 1.7521 4.7086 1.3502 2.3615 2.8606 1.6980 1.2346 3.3851 1.2717 1.3277 1.4028 2.5095 1.3527 1.6255 4.0922 3.9321 10.1116 2.5526 9.3003 2.6366 5.3981 5.4207 5.8343 5.5376 6.1040 6.1209 6.1418 6.2034 6.3024 6.4117 6.4628 6.5885 6.6091 6.4306 7.7465 8.3473 8.9209 0.7002 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