Gaussian 09 GINC-KIMIK2034 CBGUSER 000005338 EM64L-G09RevD.01 14-Apr-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 288.2403999999998 0 1 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28105.inp" -scrdir="/scratch/" chk=000005338.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 000005338 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 2 3 4 8 9 22 9 12 13 17 16 32 33 10 11 17 14 23 15 24 13 18 19 16 25 16 26 27 20 28 21 29 21 30 31 1.451 1.4503 1.7241 1.7699 1.425 1.028 1.3452 1.3446 1.3446 1.3452 1.4105 1.0113 1.0113 1.3831 1.3831 1.3694 1.3948 1.0854 1.3949 1.0841 1.4069 1.3928 1.393 1.3948 1.087 1.3949 1.0871 1.0834 1.3938 1.0883 1.3937 1.0882 1.3869 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 13 16 16 32 1 1 10 4 4 5 8 8 14 8 8 15 5 5 13 6 6 12 10 10 16 11 11 16 7 7 14 6 6 9 12 12 20 13 13 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 9 22 22 12 17 32 33 33 10 11 11 5 17 17 14 23 23 15 24 24 13 18 18 12 19 19 16 25 25 16 26 26 14 15 15 9 27 27 20 28 28 21 29 29 21 30 30 20 31 31 119.7858 109.0799 106.8361 109.9891 107.7708 101.823 118.8893 117.2055 115.9707 117.7515 117.7503 120.0262 120.0322 119.941 119.1345 119.1532 121.7123 117.1974 121.2182 121.5844 119.1454 121.9666 118.8859 119.1393 122.4558 118.361 120.6649 120.2342 119.101 120.6643 120.2363 119.0993 120.0032 119.3139 120.6828 120.005 119.3032 120.6899 120.015 119.9903 119.9947 121.5847 115.676 122.7393 121.3516 119.8479 118.8005 121.3425 119.8755 118.782 119.5473 120.1551 120.2976 119.5583 120.1562 120.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 3 3 4 4 1 1 22 22 12 12 9 9 17 17 13 13 32 32 33 33 1 1 11 11 1 1 10 10 4 4 5 5 8 8 23 23 8 8 24 24 5 5 18 18 5 5 13 13 6 6 12 12 10 10 25 25 11 11 26 26 12 12 28 28 13 13 29 29 18 18 30 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 13 13 17 17 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 9 22 9 22 9 22 10 11 10 11 10 11 5 17 5 17 4 17 13 18 12 19 9 27 14 15 14 15 14 23 14 23 15 24 15 24 6 27 6 27 16 25 16 25 16 26 16 26 6 19 6 19 20 28 20 28 21 29 21 29 7 15 7 15 7 14 7 14 21 30 21 30 20 31 20 31 19 31 19 31 165.984 18.2034 -60.7687 151.4507 53.3081 -94.4725 -24.3496 155.6544 -154.2904 25.7136 89.998 -89.998 36.7899 -143.2478 -175.043 4.9194 179.9639 0.0017 -0.0071 179.9985 -0.0132 179.9977 0.0078 179.9421 -179.8754 0.1659 -0.151 179.8903 -179.9883 -0.5189 0.0077 179.477 179.9914 -2.4587 -0.0045 177.5454 -179.9627 0.1076 -0.002 -179.9317 -0.0117 179.8903 -179.4976 0.4044 0.0055 179.5059 -177.6452 1.8552 0.0133 -179.9975 -179.9923 -0.0031 -179.9999 -0.0596 0.0057 179.9459 179.9897 0.0014 0.0004 -179.9879 -179.9459 0.0129 0.1535 -179.8878 179.949 -0.0097 0.4556 -179.5031 -0.0055 179.984 -179.9463 0.0432 -0.0002 -179.9968 179.9883 -0.0083 0.0027 179.9993 -179.9868 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10587 LenP2D= 33949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00798 0.01108 0.01551 0.01553 0.01590 0.01799 0.01998 0.02135 0.02156 0.02157 0.02161 0.02176 0.02177 0.02178 0.02187 0.02190 0.02201 0.02210 0.02215 0.02231 0.02239 0.02252 0.02326 0.02404 0.02449 0.02480 0.03413 0.09003 0.10863 0.11240 0.14249 0.14788 0.15938 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16033 0.16094 0.16967 0.19313 0.21997 0.22003 0.22619 0.22918 0.23477 0.23781 0.23991 0.24489 0.24866 0.25001 0.25009 0.25160 0.27263 0.27704 0.31374 0.35016 0.35055 0.35156 0.35188 0.35314 0.35327 0.35365 0.35586 0.35779 0.39634 0.40978 0.42520 0.42613 0.43044 0.43576 0.43817 0.45433 0.45753 0.45761 0.46476 0.46504 0.46752 0.46966 0.47457 0.48310 0.48800 0.50648 0.52129 0.53008 0.56045 0.56534 0.66490 0.92378 RFO step: Lambda=-3.17127560D-06. 1 2 3 0.00190315 0.00000607 0.00000000 0.00008355 0.00008352 0.00008352 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.08046 3.05582 3.54437 3.51078 2.61867 1.94001 2.54990 2.62371 2.63748 2.52270 2.62320 1.92024 1.92025 2.65960 2.65826 2.75584 2.65388 2.06874 2.65261 2.06648 2.73853 2.69933 2.69438 2.70179 2.07106 2.70298 2.07106 2.07288 2.64426 2.06828 2.64396 2.06846 2.70468 2.07065 2.06952 2.11440 1.72514 1.89875 1.92910 1.92723 1.84316 2.17620 1.90631 2.11849 2.04151 2.04952 2.11106 2.11154 2.06057 2.05157 2.08123 2.14956 2.08182 2.07663 2.12417 2.06468 2.09790 2.12038 2.06298 2.09396 2.12615 2.11731 2.08980 2.07607 2.10198 2.08595 2.09523 2.10342 2.08878 2.09097 2.10567 2.08823 2.08928 2.10170 2.10144 2.08004 2.13180 2.04966 2.10171 2.09421 2.06455 2.12440 2.09210 2.05988 2.13120 2.11029 2.08959 2.08330 2.09847 2.09691 2.08780 -2.99908 -0.28017 -0.76310 1.95581 1.32145 -2.24283 -0.21063 2.88872 -2.57045 0.52890 1.62695 -1.55688 -0.33211 2.84498 -3.00278 0.17430 -3.11146 -0.00637 0.01181 -3.12730 -0.00401 3.13051 0.00961 -3.13781 3.13507 -0.00209 -0.00090 -3.13806 3.09958 -0.01931 0.00201 -3.11687 -3.09608 0.06004 0.00077 -3.12629 3.10057 -0.03503 -0.00463 -3.14023 -0.00061 -3.13662 3.11797 -0.01804 -0.00496 3.14100 3.12182 -0.01541 -0.00697 -3.14146 3.13217 -0.00232 -3.14110 0.00833 0.00291 -3.13085 -3.13472 0.00474 -0.00016 3.13930 -3.14065 -0.00344 -0.00465 3.13256 -3.13967 0.00631 -0.00244 -3.13965 -0.00104 -3.13850 3.13244 -0.00503 0.00207 3.13996 -3.13730 0.00059 -0.00150 -3.13941 3.13598 -0.00193 -0.00034 0.00041 0.00077 0.00008 -0.00015 0.00001 0.00000 -0.00005 -0.00008 -0.00017 0.00012 -0.00002 -0.00002 -0.00020 -0.00019 0.00003 0.00003 -0.00006 0.00001 -0.00006 -0.00037 -0.00013 -0.00014 -0.00016 -0.00004 -0.00015 -0.00003 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00014 -0.00004 -0.00004 -0.00004 0.00013 -0.00001 0.00011 0.00003 -0.00026 -0.00024 -0.00002 0.00024 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00010 -0.00004 0.00015 0.00004 0.00007 -0.00010 -0.00008 0.00009 -0.00001 -0.00009 0.00012 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00008 -0.00006 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00006 0.00004 0.00000 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00072 0.00022 0.00182 0.00085 -0.00072 -0.00025 -0.00001 0.00001 -0.00008 0.00001 0.00009 -0.00002 -0.00003 -0.00045 -0.00029 -0.00031 -0.00006 -0.00008 -0.00011 -0.00021 -0.00073 -0.00009 -0.00009 -0.00022 -0.00008 -0.00021 -0.00005 -0.00023 -0.00018 -0.00003 -0.00021 -0.00004 -0.00014 -0.00010 -0.00010 -0.00025 0.00100 -0.00013 0.00119 0.00011 -0.00215 -0.00010 -0.00084 -0.00137 0.00004 0.00019 0.00009 0.00005 -0.00014 -0.00052 -0.00014 0.00066 0.00071 -0.00071 0.00002 -0.00029 0.00040 -0.00008 -0.00050 0.00048 0.00001 -0.00001 0.00011 -0.00009 0.00000 0.00002 -0.00002 -0.00011 0.00024 -0.00013 0.00009 0.00002 -0.00011 -0.00010 -0.00005 0.00015 -0.00024 0.00010 0.00014 0.00024 -0.00044 0.00020 0.00020 -0.00021 0.00000 -0.00018 0.00050 -0.00032 -0.00015 0.00040 -0.00026 0.00016 -0.00112 0.00104 -0.00024 0.00054 -0.00074 -0.00083 -0.00077 -0.00047 -0.00041 -0.00069 -0.00063 0.00058 -0.00021 0.00160 0.00081 -0.00030 0.00049 0.00030 0.00015 0.00016 -0.00027 0.00063 0.00009 0.00001 -0.00024 -0.00017 -0.00042 0.00123 -0.00009 0.00119 -0.00013 -0.00087 -0.00020 -0.00084 -0.00017 -0.00019 0.00036 -0.00101 -0.00046 -0.00076 -0.00094 0.00058 0.00040 0.00007 0.00062 -0.00061 -0.00005 -0.00066 -0.00022 -0.00051 -0.00007 0.00031 0.00008 0.00016 -0.00007 0.00033 0.00035 -0.00010 -0.00008 -0.00019 0.00005 -0.00001 0.00023 0.00055 0.00031 0.00000 -0.00025 -0.00007 -0.00023 0.00016 0.00000 0.00019 0.00019 0.00017 0.00017 -0.00010 -0.00011 0.00005 0.00005 -0.00028 0.00063 0.00289 0.00058 0.00059 0.00042 0.00002 -0.00004 -0.00010 -0.00029 0.00021 -0.00002 -0.00001 -0.00016 -0.00022 0.00043 0.00022 -0.00012 0.00020 -0.00004 -0.00031 -0.00009 -0.00014 -0.00013 -0.00004 -0.00013 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00004 -0.00030 0.00009 0.00035 0.00020 0.00035 -0.00085 -0.00155 -0.00114 0.00029 0.00001 -0.00020 -0.00002 -0.00007 0.00009 -0.00017 -0.00010 0.00027 -0.00011 0.00052 -0.00041 -0.00018 0.00024 -0.00008 -0.00013 0.00032 -0.00018 0.00019 -0.00025 0.00006 0.00006 -0.00019 0.00013 -0.00002 -0.00001 0.00002 -0.00004 0.00007 -0.00003 0.00002 -0.00012 0.00009 0.00036 -0.00017 -0.00019 -0.00007 0.00020 -0.00013 -0.00011 0.00012 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00250 -0.00324 0.00230 -0.00344 0.00233 -0.00342 0.00111 0.00123 0.00091 0.00104 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0.00007 -0.00002 -0.00005 -0.00069 -0.00024 0.00093 0.00060 -0.00019 -0.00039 -0.00047 0.00064 -0.00016 -0.00064 0.00080 -0.00016 0.00017 -0.00014 -0.00003 0.00006 -0.00017 0.00011 -0.00012 0.00023 -0.00010 0.00005 0.00009 -0.00014 -0.00008 -0.00017 0.00025 0.00011 -0.00006 -0.00005 0.00017 -0.00024 0.00007 0.00009 -0.00009 0.00000 -0.00018 0.00046 -0.00029 -0.00016 0.00042 -0.00026 0.00266 -0.00436 0.00334 -0.00368 0.00287 -0.00415 0.00027 0.00046 0.00044 0.00063 0.00030 0.00049 -0.00351 -0.00412 0.00453 0.00391 -0.00039 0.00025 0.00057 0.00017 0.00010 -0.00009 0.00072 0.00116 0.00004 -0.00007 -0.00031 -0.00043 0.00049 0.00028 0.00032 0.00011 -0.00038 -0.00020 -0.00023 -0.00004 -0.00029 -0.00074 -0.00094 -0.00140 -0.00018 -0.00022 0.00004 0.00001 -0.00001 -0.00004 -0.00019 -0.00022 -0.00078 -0.00058 -0.00038 -0.00018 0.00048 0.00036 0.00009 -0.00003 0.00034 0.00026 0.00014 0.00007 -0.00016 -0.00004 -0.00012 0.00000 0.00026 0.00014 0.00029 0.00017 0.00004 0.00004 0.00016 0.00016 -0.00001 0.00005 0.00006 0.00012 -0.00008 -0.00014 -0.00007 -0.00014 3.07946 3.05667 3.54908 3.51220 2.61853 1.94019 2.54991 2.62368 2.63730 2.52243 2.62350 1.92019 1.92021 2.65899 2.65775 2.75596 2.65403 2.06854 2.65270 2.06623 2.73749 2.69915 2.69416 2.70144 2.07093 2.70264 2.07099 2.07266 2.64404 2.06826 2.64378 2.06840 2.70457 2.07051 2.06938 2.11385 1.72623 1.89897 1.93049 1.92769 1.84016 2.17515 1.90498 2.11800 2.04156 2.04950 2.11113 2.11153 2.06052 2.05088 2.08100 2.15049 2.08242 2.07644 2.12379 2.06421 2.09854 2.12021 2.06235 2.09476 2.12598 2.11749 2.08966 2.07603 2.10204 2.08578 2.09534 2.10329 2.08901 2.09087 2.10572 2.08831 2.08914 2.10162 2.10127 2.08029 2.13191 2.04960 2.10166 2.09438 2.06431 2.12447 2.09219 2.05979 2.13120 2.11011 2.09005 2.08302 2.09831 2.09733 2.08753 -2.99642 -0.28454 -0.75976 1.95213 1.32432 -2.24698 -0.21036 2.88919 -2.57001 0.52953 1.62724 -1.55640 -0.33561 2.84086 -2.99825 0.17822 -3.11186 -0.00612 0.01238 -3.12714 -0.00392 3.13042 0.01033 -3.13664 3.13511 -0.00216 -0.00121 -3.13849 3.10007 -0.01903 0.00233 -3.11676 -3.09646 0.05985 0.00055 -3.12633 3.10029 -0.03577 -0.00557 3.14156 -0.00079 -3.13684 3.11801 -0.01804 -0.00497 3.14095 3.12163 -0.01563 -0.00775 3.14115 3.13179 -0.00250 -3.14062 0.00869 0.00299 -3.13088 -3.13438 0.00501 -0.00002 3.13937 -3.14081 -0.00348 -0.00477 3.13256 -3.13941 0.00645 -0.00215 -3.13948 -0.00100 -3.13847 3.13260 -0.00487 0.00206 3.14001 -3.13723 0.00072 -0.00158 -3.13955 3.13590 -0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000765 0.000098 0.006064 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.692360e-06 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 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 2 3 4 8 9 22 9 12 13 17 16 32 33 10 11 17 14 23 15 24 13 18 19 16 25 16 26 27 20 28 21 29 21 30 31 1.6301 1.6171 1.8756 1.8578 1.3857 1.0266 1.3494 1.3884 1.3957 1.335 1.3881 1.0161 1.0162 1.4074 1.4067 1.4583 1.4044 1.0947 1.4037 1.0935 1.4492 1.4284 1.4258 1.4297 1.096 1.4304 1.096 1.0969 1.3993 1.0945 1.3991 1.0946 1.4313 1.0957 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 9 9 13 16 16 32 1 1 10 4 4 5 8 8 14 8 8 15 5 5 13 6 6 12 10 10 16 11 11 16 7 7 14 6 6 9 12 12 20 13 13 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 9 22 22 12 17 32 33 33 10 11 11 5 17 17 14 23 23 15 24 24 13 18 18 12 19 19 16 25 25 16 26 26 14 15 15 9 27 27 20 28 28 21 29 29 21 30 30 20 31 31 121.1464 98.8431 108.7901 110.5291 110.4222 105.6054 124.6872 109.2233 121.3803 116.9698 117.4286 120.9547 120.9826 118.062 117.5461 119.246 123.1607 119.2792 118.9821 121.7063 118.2974 120.2007 121.4886 118.2002 119.9752 121.8192 121.313 119.7369 118.9499 120.4347 119.5159 120.0481 120.517 119.6784 119.8038 120.6462 119.6465 119.7069 120.4184 120.4035 119.1777 122.1431 117.4369 120.4191 119.9892 118.2899 121.7194 119.8684 118.0225 122.109 120.9107 119.7246 119.3643 120.2335 120.1443 119.6219 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 3 3 4 4 1 1 22 22 12 12 9 9 17 17 13 13 32 32 33 33 1 1 11 11 1 1 10 10 4 4 5 5 8 8 23 23 8 8 24 24 5 5 18 18 5 5 13 13 6 6 12 12 10 10 25 25 11 11 26 26 12 12 28 28 13 13 29 29 18 18 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 13 13 17 17 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 9 22 9 22 9 22 10 11 10 11 10 11 5 17 5 17 4 17 13 18 12 19 9 27 14 15 14 15 14 23 14 23 15 24 15 24 6 27 6 27 16 25 16 25 16 26 16 26 6 19 6 19 20 28 20 28 21 29 21 29 7 15 7 15 7 14 7 14 21 30 21 30 20 31 20 31 19 31 19 -171.8346 -16.0527 -43.7224 112.0595 75.7135 -128.5046 -12.0682 165.5117 -147.2762 30.3037 93.2173 -89.2028 -19.0283 163.0053 -172.0468 9.9867 -178.2738 -0.3648 0.6768 -179.1813 -0.23 179.3651 0.5506 -179.783 179.6262 -0.1198 -0.0518 -179.7978 177.5928 -1.1062 0.1153 -178.5837 -177.3924 3.4403 0.0443 -179.123 177.6498 -2.0068 -0.2652 180.0782 -0.0351 -179.7151 178.6463 -1.0337 -0.284 179.9659 178.8672 -0.883 -0.3993 180.0077 179.4599 -0.1331 -179.972 0.4771 0.1665 -179.3844 -179.6061 0.2717 -0.0094 179.8684 -179.9461 -0.197 -0.2665 179.4826 -179.8896 0.3613 -0.1396 -179.8888 -0.0597 -179.823 179.4754 -0.2879 0.1189 179.9067 -179.7538 0.034 -0.0859 -179.8749 179.6782 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451025 0.000000 1.450315 2.509918 0.000000 1.724097 2.591048 2.604892 0.000000 3.011703 4.405747 2.886277 2.364828 0.000000 5.012617 6.137684 5.445846 3.674459 2.778451 0.000000 5.946335 6.516153 6.536612 6.521861 6.327638 6.797870 0.000000 1.769917 2.593407 2.608243 2.712112 3.300706 4.899785 4.176418 0.000000 2.716094 3.884760 3.195606 1.425031 1.345155 2.369454 6.319897 3.110712 0.000000 2.725649 2.920808 3.834361 3.482485 4.481615 5.539547 3.705324 1.383089 4.009141 0.000000 2.725914 3.827119 2.948111 3.482733 3.050216 4.763201 3.705258 1.383098 3.352641 2.415988 0.000000 4.313304 5.718717 4.111793 3.594003 1.344613 2.391024 6.556966 4.297663 2.302572 5.405277 3.719059 0.000000 5.170599 6.476928 5.263659 4.113619 2.391037 1.344605 6.791234 5.011061 2.688591 5.881014 4.539774 1.406918 0.000000 4.023847 4.297129 4.969941 4.677016 5.274107 6.008094 2.429669 2.395334 4.917114 1.394835 2.789755 5.950179 6.292785 0.000000 4.024003 4.957883 4.323110 4.677206 4.127412 5.300877 2.429480 2.395286 4.398326 2.789641 1.394856 4.474327 5.061924 2.415916 0.000000 4.535823 5.146887 5.166671 5.172031 5.127663 5.899616 1.410512 2.765906 5.080890 2.415936 2.416088 5.550457 5.926165 1.394802 1.394932 0.000000 3.910278 4.908253 4.552216 2.434884 2.369410 1.345201 6.556156 4.017385 1.369361 4.615004 4.223350 2.688567 2.302590 5.315953 4.979776 5.478227 0.000000 5.134495 6.580833 4.582946 4.738369 2.373611 3.647919 6.986107 5.064455 3.587690 6.268860 4.203194 1.392833 2.413609 6.710465 4.837281 6.089527 4.080850 0.000000 6.505778 7.839733 6.496460 5.505994 3.648101 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74091 1.22756 0.97518 1.00612 1.15085 0.41000 1.79876 1.80094 1.79900 0.20798 0.20797 0.20816 0.73691 0.76396 0.73551 0.31852 0.44194 0.33299 1.13254 0.85904 0.95805 1.01766 1.00493 1.18647 1.21786 0.31151 0.41694 0.45444 1.13257 0.85899 0.96303 1.01963 1.18883 1.24303 0.96845 0.40221 0.45207 0.27135 1.15925 0.83090 0.81243 0.87091 0.97442 1.12288 0.99512 0.23933 0.41488 0.26155 1.15964 0.83028 0.87947 0.77374 0.94613 0.90277 1.11325 0.04753 0.15668 0.16853 1.15974 0.83025 0.89147 0.74629 0.92783 0.86809 1.13521 0.07248 0.15078 0.19392 1.15903 0.83141 0.81068 0.76034 1.08813 0.94600 1.11835 0.37122 0.19887 0.41506 1.17418 0.81388 0.73990 0.52995 0.91940 0.84873 0.91770 0.15892 -0.04703 0.14604 1.17431 0.81416 0.77572 0.24816 0.83430 0.82155 0.93505 -0.00701 0.06212 0.05948 1.17435 0.81402 0.75362 0.52232 0.85480 0.94564 0.83290 0.13671 0.04413 0.15458 1.17435 0.81394 0.75793 0.51457 0.86617 0.92072 0.84541 0.18001 -0.11299 0.20959 1.17426 0.81387 0.77429 0.28800 0.85549 0.82745 0.96215 0.07581 0.14252 -0.01031 1.17423 0.81386 0.77246 0.28328 0.90288 0.85855 0.89292 0.00888 0.09663 0.13412 1.17427 0.81412 0.74569 0.52851 0.87996 0.91425 0.86476 0.19760 0.08675 0.19987 1.17427 0.81410 0.74492 0.53544 0.86839 0.93355 0.85857 0.14569 0.17816 0.17502 1.17444 0.81405 0.77447 0.28765 0.87537 0.84073 0.85388 -0.06388 -0.08783 -0.01148 1.17428 0.81412 0.76732 0.46610 0.85734 0.82472 0.96306 0.21299 0.20641 0.17975 1.17434 0.81399 0.75545 0.54072 0.87334 0.81916 0.94560 0.10165 0.15431 0.16920 1.17436 0.81398 0.75712 0.54068 0.86564 0.81177 0.95453 0.12233 0.16518 0.10914 1.17439 0.81409 0.75912 0.51771 0.86664 0.81074 0.94731 0.08620 0.16054 0.08413 1.17437 0.81411 0.75724 0.51739 0.88322 0.82408 0.92307 0.18020 0.20804 -0.05330 0.48312 0.17887 0.51434 0.20893 0.51152 0.18207 0.51790 0.24607 0.51795 0.24377 0.51999 0.22550 0.51454 0.21367 0.51515 0.22407 0.51927 0.23601 0.51926 0.23705 0.49668 0.19282 0.49685 0.19406 -0.7443 7.3577 3.0969 8.0175 -120.4675 -120.6131 -128.3920 13.7710 17.0792 -12.7980 2.6900 2.5444 -5.2345 13.7710 17.0792 -12.7980 -85.9779 148.6910 9.3240 -2.4384 115.6391 23.5702 -13.5703 17.8971 35.3571 5.8458 -4840.1035 -2091.0116 -990.3138 156.8174 202.6723 409.9251 -66.5787 93.7226 -77.0388 -1151.3062 -971.0643 -545.6214 42.9733 75.7727 16.1924 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630109 0.000000 1.617072 2.828250 0.000000 1.875600 2.667427 2.874026 0.000000 3.165900 4.615598 3.283777 2.360081 0.000000 5.329406 6.321863 5.594618 3.681150 2.877801 0.000000 6.042459 6.723851 6.771654 6.833900 6.591517 8.977031 0.000000 1.857823 2.838962 2.857096 2.973908 3.496124 6.011003 4.185698 0.000000 2.897655 4.002804 3.396890 1.385739 1.349351 2.445478 7.160029 3.674868 0.000000 2.801904 3.062029 4.059369 3.762063 4.675531 6.922389 3.727074 1.407398 4.648193 0.000000 2.825573 4.120867 3.202997 3.742767 3.307407 6.077848 3.727845 1.406689 3.981123 2.474948 0.000000 4.544631 5.990263 4.471009 3.611150 1.388407 2.469243 7.339119 4.760463 2.334035 5.917020 4.320010 0.000000 5.475266 6.736343 5.512524 4.137751 2.473685 1.395693 8.518173 5.894725 2.753783 6.941667 5.637197 1.449167 0.000000 4.112292 4.451888 5.204375 4.982032 5.503420 7.796292 2.445557 2.413907 5.677344 1.404371 2.843193 6.589503 7.669002 0.000000 4.126871 5.232900 4.568182 4.967416 4.405223 7.060988 2.445922 2.411501 5.147791 2.840455 1.403703 5.209333 6.517405 2.466579 0.000000 4.654466 5.385531 5.429075 5.501087 5.404725 7.871479 1.388136 2.797562 5.904160 2.460801 2.462354 6.295625 7.492523 1.429727 1.430355 0.000000 4.213434 5.054859 4.685796 2.450581 2.452727 1.334957 8.373537 5.065478 1.458326 5.905164 5.388843 2.745481 2.333795 6.909585 6.476301 7.175477 0.000000 5.356041 6.921519 5.043763 4.795845 2.436291 3.758636 7.232456 5.266555 3.647692 6.469715 4.454675 1.428426 2.478801 6.930826 5.109356 6.346763 4.172712 0.000000 6.853003 8.152773 6.772270 5.563391 3.765570 2.437557 9.438366 7.173828 4.179002 8.227792 6.755912 2.490431 1.425807 8.845910 7.502844 8.527980 3.639285 2.854574 0.000000 6.730410 8.276962 6.372438 6.036835 3.711758 4.225514 8.285479 6.643702 4.782752 7.809786 5.787658 2.448779 2.829860 8.194073 6.305058 7.526198 4.987414 1.399284 2.454108 0.000000 7.384107 8.825557 7.134913 6.363193 4.236896 3.713692 9.334077 7.489343 5.000990 8.602849 6.817296 2.848516 2.444872 9.074499 7.411281 8.541345 4.778610 2.462539 1.399121 1.431255 0.000000 2.416559 2.570103 3.473893 1.026611 3.294583 3.993740 7.557066 3.696435 2.110867 4.240314 4.648454 4.440695 4.729050 5.525158 5.843123 6.230123 2.663460 5.708572 6.138588 6.888257 7.076031 0.000000 2.903275 2.561002 4.334522 3.776757 5.192728 7.166068 4.626856 2.174686 4.887206 1.094729 3.456726 6.496632 7.386435 2.185578 3.934623 3.462553 6.026762 7.216608 8.733043 8.563437 9.248185 3.989112 0.000000 2.939912 4.461350 2.814117 3.721801 2.760785 5.631839 4.629051 2.170646 3.683819 3.454180 1.093535 3.644317 5.043027 3.936171 2.187426 3.464797 5.077308 3.639854 6.096944 4.982063 6.070896 4.701203 4.340876 0.000000 4.968817 5.025412 6.156154 5.774873 6.488341 8.623360 2.688569 3.411183 6.550782 2.167376 3.939134 7.571232 8.579736 1.095956 3.460878 2.191542 7.702982 7.952911 9.757130 9.190374 10.027110 6.191536 2.518949 5.032109 0.000000 4.991478 6.218472 5.187904 5.751755 4.776046 7.414292 2.687211 3.408922 5.722019 3.936404 2.166434 5.334463 6.681180 3.460135 1.095957 2.191058 7.002275 4.938017 7.500879 5.993395 7.206500 6.687873 5.030557 2.522521 4.367992 0.000000 4.538022 5.037572 5.171328 2.698593 3.434896 2.082019 8.974321 5.553092 2.224824 6.225580 6.098096 3.842182 3.325840 7.307139 7.200083 7.756847 1.096922 5.269603 4.516676 6.057784 5.749812 2.476913 6.156117 5.899428 8.002262 7.826331 0.000000 5.080083 6.697650 4.662869 4.908703 2.646898 4.636367 6.519169 4.776854 3.987416 6.009456 3.766048 2.172600 3.463537 6.375979 4.335789 5.665275 4.816334 1.094488 3.948919 2.183186 3.464820 5.894290 6.850445 2.883775 7.428833 4.058209 5.894581 0.000000 7.613026 8.801409 7.597772 6.164985 4.636962 2.639382 10.360086 8.037406 4.810951 9.032663 7.724061 3.469478 2.167369 9.687979 8.487096 9.448735 3.966750 3.948799 1.094581 3.461261 2.187162 6.601840 9.458104 7.107155 10.556268 8.527542 4.647847 5.042975 0.000000 7.463515 9.053540 7.001745 6.953150 4.596256 5.321106 8.468132 7.230358 5.759952 8.395774 6.217214 3.442084 3.925501 8.656179 6.573783 7.835180 6.061012 2.163124 3.439054 1.095738 2.187963 7.847366 9.227547 5.389607 9.656776 6.087029 7.138725 2.518111 4.362198 0.000000 8.476631 9.918632 8.189262 7.443924 5.331831 4.601247 10.201601 8.555940 6.074347 9.657805 7.835096 3.943511 3.440718 10.077117 8.354466 9.484635 5.756418 3.446297 2.166978 2.190275 1.095142 8.132879 10.319318 7.080595 11.018247 8.069241 6.674990 4.362567 2.530962 2.509865 0.000000 6.625781 7.465823 7.181729 7.389940 6.836519 9.248390 1.016146 4.787828 7.562715 4.555477 4.055124 7.432816 8.646376 3.371915 2.659470 2.100127 8.767362 7.132087 9.448789 8.079444 9.196012 8.188175 5.522055 4.790672 3.702200 2.466666 9.457634 6.361365 10.402894 8.134645 9.998389 0.000000 6.619891 7.099576 7.482054 7.396755 7.377033 9.655802 1.016152 4.789194 7.825495 4.055866 4.557114 8.169568 9.289049 2.659830 3.372551 2.100413 8.997349 8.145662 10.235841 9.198598 10.194082 8.030581 4.789105 5.524549 2.468918 3.700924 9.514798 7.476778 11.118275 9.410956 11.062427 1.742585 0.000000 0.4218183 0.1803613 0.1424920 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= 236 236 237 237 237 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10233 LenP2D= 32323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1306.10295726193 -1306.27365741636 -0.170700154429 -1306.34209126460 -0.068433848241 -1305.74816429154 0.593926973060 -1306.65332605189 -0.905161760353 -1306.68624636116 -0.032920309266 -1306.71034428015 -0.024097918990 -1306.71158089358 -0.001236613427 -1306.71181062306 -0.000229729480 -1306.71185353296 -0.000042909904 -1306.71185584993 -0.000002316965 -1306.71164356233 0.000212287597 -1306.71164366371 -0.000000101383 -1306.71164387961 -0.000000215895 -1306.71164412921 -0.000000249603 -1306.71164416993 -0.000000040722 -1306.71164417272 -0.000000002787 -1306.71164417289 -0.000000000166 -1306.71164417291 -0.000000000027 -1306.71164417291 0.000000000001 -1306.71164417 20 1.303824652347e+03 -6.664730947218e+03 2.253972118944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92840548e-01 2.89473456e+00 1.21839671e+00 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037870327 0.086769269 0.052808226 0.139932079 -0.100233034 0.050951466 -0.069913269 -0.022347213 -0.153317168 -0.041389753 -0.000627775 0.043637841 0.022783345 -0.017677532 -0.005955000 0.012052373 -0.011070634 0.036265404 -0.003668198 -0.018043293 -0.002414887 -0.000556640 0.014101639 0.002733369 0.029811799 -0.026732347 -0.048502811 0.012661364 0.004890155 0.014175034 -0.008287019 0.017041845 -0.012810111 0.002081226 -0.000174482 -0.008428665 -0.011141777 0.007008541 0.001530137 0.011133723 -0.012430670 0.010358786 -0.012628196 -0.003332994 -0.011509535 0.008222439 0.043871174 0.006582904 -0.027321841 0.015520865 0.046939764 -0.008604165 0.009219414 -0.034305564 -0.027839676 0.020533052 0.007042420 0.012917200 -0.008533232 -0.022594951 -0.010819772 0.006961857 0.025481837 0.002285884 -0.001950456 -0.004762268 0.002953783 -0.006840454 0.000301206 -0.003612130 -0.006861001 -0.002735940 0.004331683 0.002504679 0.003280268 -0.002422695 0.004601411 -0.002481870 0.004689389 -0.003411736 0.007366831 0.004443746 -0.003941944 -0.001869970 0.001036336 -0.001125457 0.006085861 -0.001801313 0.001406703 -0.006052233 -0.005110579 0.003591538 0.001264729 -0.000655694 0.004111007 -0.000752443 0.002306674 0.003201102 0.001687331 0.153317168 0.031005796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1306.80189671344 -1306.80199841252 -0.000101699087 -1306.80196455318 0.000033859339 -1306.80200157894 -0.000037025752 -1306.80200275010 -0.000001171168 -1306.80216713342 -0.000164383317 -1306.80216703320 0.000000100220 -1306.80216724791 -0.000000214710 -1306.80216765240 -0.000000404494 -1306.80216773486 -0.000000082460 -1306.80216774847 -0.000000013607 -1306.80216774953 -0.000000001060 -1306.80216774969 -0.000000000160 -1306.80216774976 -0.000000000070 -1306.80216774970 0.000000000058 -1306.80216775 15 1.301436135449e+03 -6.472526011544e+03 2.159785971151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.309904 -18.768944 -18.764538 -14.045628 -14.035246 -14.023498 -14.012260 -9.999977 -9.980767 -9.957937 -9.956227 -9.953150 -9.949783 -9.935784 -9.933350 -9.926420 -9.925642 -9.921458 -9.917948 -9.916354 -9.915412 -7.899958 -5.919613 -5.918595 -5.917111 -0.981571 -0.917112 -0.884057 -0.869111 -0.861754 -0.826510 -0.795624 -0.776267 -0.710804 -0.703402 -0.693010 -0.686848 -0.643174 -0.609100 -0.595664 -0.585400 -0.559374 -0.552924 -0.518023 -0.509858 -0.499589 -0.498909 -0.476692 -0.467384 -0.443799 -0.431651 -0.422097 -0.417381 -0.415497 -0.402801 -0.400912 -0.397640 -0.389645 -0.389601 -0.372045 -0.367402 -0.338982 -0.331819 -0.329446 -0.327662 -0.313593 -0.305402 -0.275189 -0.267081 -0.257318 -0.250995 -0.248015 -0.243189 -0.237834 -0.229653 -0.208109 -0.206477 -0.199754 -0.104363 -0.092135 -0.068518 -0.057991 -0.053726 -0.032580 -0.017511 0.006181 0.016633 0.034983 0.041371 0.066063 0.082505 0.086144 0.086994 0.098668 0.116419 0.118095 0.124650 0.128997 0.139888 0.141367 0.147243 0.153913 0.160997 0.182270 0.190636 0.195663 0.202980 0.211543 0.220399 0.236115 0.244800 0.248039 0.250399 0.261752 0.266257 0.282930 0.287581 0.292395 0.296275 0.309516 0.311075 0.317574 0.320341 0.326008 0.329338 0.332529 0.341042 0.346880 0.349445 0.353154 0.358339 0.364615 0.371276 0.375007 0.377298 0.388427 0.390586 0.393266 0.394643 0.403051 0.412902 0.417310 0.418129 0.423931 0.429741 0.433764 0.439954 0.449230 0.455827 0.466789 0.475230 0.488613 0.499571 0.503173 0.523392 0.530855 0.542021 0.559538 0.578590 0.590940 0.599694 0.601062 0.610447 0.610732 0.616833 0.625192 0.637954 0.639367 0.644016 0.657041 0.670754 0.678729 0.689095 0.727080 0.729340 0.732788 0.763639 0.772238 0.780216 0.800421 0.819260 0.841887 0.850466 0.866456 0.878769 0.883836 0.887617 0.908502 0.922956 0.931689 0.941317 0.959716 0.967359 0.973659 0.999195 1.011574 1.018571 1.047663 1.077018 1.101171 1.123473 1.128505 1.134184 1.183406 1.195792 1.210921 1.233374 1.285618 1.326647 1.347582 1.382249 1.430323 1.448538 1.456541 1.488732 1.542781 1.601017 5.062552 5.093028 5.143142 7.390268 22.254832 22.268822 22.387625 22.515847 22.537495 22.554365 22.564027 22.596291 22.610504 22.643927 22.661361 22.687547 22.755583 22.761680 31.466589 31.487475 31.525895 31.571476 41.432786 41.454506 191.631444 121.098461 29.118284 29.118782 22.045082 22.046784 22.045818 22.045077 15.956633 15.958075 15.954475 15.954445 15.953193 15.953872 15.954883 15.954573 15.955103 15.955013 15.956070 15.955911 15.954529 15.954374 18.408775 17.471394 17.477112 17.477529 2.553266 1.830834 2.843590 1.852613 2.035154 2.054938 1.621686 1.585929 1.998666 1.619445 1.720798 1.710373 2.224564 1.798625 1.719333 1.419374 1.718274 1.656102 1.538427 1.365396 1.392062 1.452376 1.560093 1.624184 2.115391 1.535590 1.626564 1.442239 1.310817 1.326187 1.201901 1.429250 1.363181 2.133510 1.709933 1.055388 1.216687 1.506908 1.374952 1.377493 1.313811 1.299620 1.457196 2.053333 1.806038 1.802629 1.811479 2.126751 2.281456 1.330325 1.567547 1.886718 1.634825 2.192968 2.631069 2.361360 1.407434 1.710540 1.563739 2.448806 2.687638 2.595259 1.851668 1.657077 1.433450 1.219844 1.624225 1.484972 1.370064 2.013443 1.251523 1.329913 1.181597 1.301074 1.243112 1.570312 1.568571 1.686399 1.497605 1.662735 1.983607 0.944748 1.297757 1.275080 1.495253 1.478249 1.473333 1.322350 1.323564 1.372466 1.330386 1.408461 1.452602 1.703546 1.487368 1.427494 1.589082 2.214995 1.941995 1.786808 1.502756 1.640251 1.926281 2.105673 1.620211 1.762402 1.536265 1.998572 1.744213 2.259082 1.797494 2.075239 1.683310 1.896383 1.879294 1.899747 2.280449 1.998254 2.110648 2.193997 2.085063 2.082685 2.044009 2.038506 2.560576 2.109426 1.922069 1.970013 2.069988 2.453255 2.288693 2.369955 2.391389 2.142625 2.180618 2.465429 2.922062 2.807294 2.415712 3.067474 2.269124 2.447270 2.257590 2.107448 2.277982 2.471364 2.451263 2.445926 2.305009 2.389281 2.329668 2.479630 2.565722 2.738927 2.646831 2.562651 2.787677 2.582480 2.714285 2.752177 2.793291 3.049316 2.783345 2.903692 2.877645 2.740087 2.761572 2.820069 2.884398 2.929993 3.166406 3.011880 3.007331 2.999126 2.696987 2.766906 2.765491 2.858559 2.586935 2.709997 2.703851 2.755281 2.705122 2.905003 4.014840 3.419000 4.658410 3.210070 3.382059 3.563194 4.361779 4.468163 13.862388 13.828026 13.867804 29.751002 57.409780 57.412767 57.412423 57.409264 57.412382 57.406350 57.400769 57.389259 57.392899 57.397679 57.397051 57.397815 57.382532 57.382371 80.070973 80.070142 80.067984 80.068882 105.855096 105.852595 495.411703 1.301436135449D+03 PT3653.700S 2017-04-14T05:05:01.000+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 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 1.136721 -0.559426 -0.500175 -0.681666 0.021981 0.023922 -0.699094 -0.201669 0.282168 -0.233062 -0.169713 0.096457 0.062188 -0.405785 -0.428125 0.542603 -0.466089 -0.347753 -0.314724 -0.220866 -0.228405 0.338001 0.276722 0.306405 0.236029 0.238279 0.254509 0.271795 0.260779 0.244722 0.243688 0.310496 0.309085 0.00000 -14.02350 -14.01226 -9.99998 -9.98077 -9.95794 -9.95623 -9.95315 -9.94978 -9.93578 -9.93335 -9.92642 -9.92564 -9.92146 -9.91795 -9.91635 -9.91541 -7.89996 -5.91961 -5.91860 -5.91711 -0.98157 -0.91711 -0.88406 -0.86911 -0.86175 -0.82651 -0.79562 -0.77627 -0.71080 -0.70340 -0.69301 -0.68685 -0.64317 -0.60910 -0.59566 -0.58540 -0.55937 -0.55292 -0.51802 -0.50986 -0.49959 -0.49891 -0.47669 -0.46738 -0.44380 -0.43165 -0.42210 -0.41738 -0.41550 -0.40280 -0.40091 -0.39764 -0.38965 -0.38960 -0.37205 -0.36740 -0.33898 -0.33182 -0.32945 -0.32766 -0.31359 -0.30540 -0.27519 -0.26708 -0.25732 -0.25100 -0.24802 -0.24319 -0.23783 -0.22965 -0.20811 -0.20648 -0.19975 -0.10436 -0.09214 -0.06852 -0.05799 -0.05373 -0.03258 -0.01751 0.00618 0.01663 0.03498 0.04137 0.06606 0.08251 0.08614 0.08699 0.09867 0.11642 0.11809 0.12465 0.12900 0.13989 0.14137 0.14724 0.15391 0.16100 0.18227 0.19064 0.19566 0.20298 0.21154 0.22040 0.23612 0.24480 0.24804 0.25040 0.26175 0.26626 0.28293 0.28758 0.29240 0.29627 0.30952 0.31108 0.31757 0.32034 0.32601 0.32934 0.33253 0.34104 0.34688 0.34945 0.35315 0.35834 0.36462 0.37128 0.37501 0.37730 0.38843 0.39059 0.39327 0.39464 0.40305 0.41290 0.41731 0.41813 0.42393 0.42974 0.43376 0.43995 0.44923 0.45583 0.46679 0.47523 0.48861 0.49957 0.50317 0.52339 0.53086 0.54202 0.55954 0.57859 0.59094 0.59969 0.60106 0.61045 0.61073 0.61683 0.62519 0.63795 0.63937 0.64402 0.65704 0.67075 0.67873 0.68909 0.72708 0.72934 0.73279 0.76364 0.77224 0.78022 0.80042 0.81926 0.84189 0.85047 0.86646 0.87877 0.88384 0.88762 0.90850 0.92296 0.93169 0.94132 0.95972 0.96736 0.97366 0.99919 1.01157 1.01857 1.04766 1.07702 1.10117 1.12347 1.12851 1.13418 1.18341 1.19579 1.21092 1.23337 1.28562 1.32665 1.34758 1.38225 1.43032 1.44854 1.45654 1.48873 1.54278 1.60102 5.06255 5.09303 5.14314 7.39027 22.25483 22.26882 22.38763 22.51585 22.53750 22.55437 22.56403 22.59629 22.61050 22.64393 22.66136 22.68755 22.75558 22.76168 31.46659 31.48747 31.52590 31.57148 41.43279 41.45451 191.63144 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30990 -18.76894 -18.76454 -14.04563 -14.03525 -14.02350 -14.01226 -9.99998 -9.98077 -9.95794 -9.95623 -9.95315 -9.94978 -9.93578 -9.93335 -9.92642 -9.92564 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22735 0.97810 1.00471 1.14728 0.58276 1.79593 1.79852 1.79560 0.20942 0.20863 0.20882 0.68377 0.72219 0.68667 0.41385 0.47023 0.33860 1.13286 0.85890 0.97908 1.01220 1.02155 1.11381 1.12994 0.39648 0.44115 0.46251 1.13288 0.85886 0.98358 1.01696 1.15242 1.22784 0.87710 0.44945 0.48117 0.30644 1.15939 0.83085 0.82225 0.86416 0.95519 1.09579 0.98110 0.21668 0.38941 0.35163 1.15969 0.83031 0.87939 0.77708 1.03284 0.90872 0.99689 0.13441 0.13863 0.19822 1.15982 0.83021 0.89418 0.76768 1.04833 0.87985 0.97384 0.09360 0.14378 0.20964 1.15903 0.83141 0.81190 0.75862 1.06996 0.97115 1.11522 0.34703 0.21310 0.40956 1.17438 0.81396 0.74578 0.57134 0.90282 0.77647 0.91714 0.12839 -0.05380 0.12383 1.17439 0.81424 0.77936 0.26221 0.85274 0.83487 0.86883 -0.05077 0.07956 0.08382 1.17440 0.81406 0.75661 0.53990 0.84990 0.93150 0.82876 0.09844 0.05540 0.17534 1.17441 0.81401 0.76088 0.52465 0.88508 0.89719 0.82529 0.15845 -0.07620 0.17496 1.17438 0.81396 0.76932 0.36037 0.85463 0.84610 0.88063 0.06715 0.07863 0.05017 1.17434 0.81398 0.76538 0.36472 0.93021 0.82863 0.83488 -0.05198 0.12647 0.13432 1.17431 0.81417 0.74538 0.53934 0.88441 0.89433 0.85556 0.20023 0.09599 0.18741 1.17431 0.81416 0.74514 0.54391 0.86352 0.91511 0.85683 0.12820 0.17310 0.19386 1.17447 0.81412 0.77378 0.30584 0.86552 0.83602 0.84597 -0.06061 -0.06398 -0.00792 1.17438 0.81416 0.76916 0.49397 0.85982 0.85640 0.88021 0.17769 0.19654 0.19921 1.17438 0.81404 0.75508 0.54638 0.92780 0.82566 0.86136 0.07684 0.16785 0.17495 1.17440 0.81404 0.75745 0.54950 0.91202 0.82595 0.87063 0.12814 0.13982 0.13955 1.17443 0.81414 0.75809 0.53251 0.90519 0.82995 0.86209 -0.01842 0.20030 0.15633 1.17441 0.81417 0.75549 0.53218 0.92607 0.82872 0.85040 0.12970 0.14855 0.06696 0.48165 0.17070 0.50672 0.20754 0.50540 0.21290 0.51330 0.25482 0.51359 0.25610 0.51400 0.24438 0.51275 0.24272 0.51144 0.23017 0.51531 0.25328 0.51507 0.25070 0.49378 0.19019 0.49378 0.19048 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 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.986515 -0.548473 -0.486706 -0.666452 -0.056186 -0.000940 -0.686965 -0.100303 0.300752 -0.224309 -0.138724 0.104670 0.079046 -0.391128 -0.408149 0.516799 -0.421549 -0.324340 -0.311491 -0.214629 -0.226665 0.347646 0.285739 0.281703 0.231879 0.230308 0.241620 0.244531 0.258391 0.231409 0.234230 0.316031 0.315738 0.00000 4.65157579e-01 3.09644918e+00 4.59741770e-01 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AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005338 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2403999999998 0 1 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1075.inp" -scrdir="/scratch/" chk=000005338-Freq.chk nprocshared=8 mem=31GB #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 000005338 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001002 0.000195 0.078683 0.029102 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.399602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.5016834907 242 564 242 78 78 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 33 33 33 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630109 0.000000 1.617072 2.828251 0.000000 1.875600 2.667427 2.874027 0.000000 3.165900 4.615598 3.283777 2.360081 0.000000 5.329407 6.321863 5.594618 3.681151 2.877801 0.000000 6.042460 6.723851 6.771654 6.833899 6.591517 8.977031 0.000000 1.857823 2.838963 2.857096 2.973909 3.496124 6.011004 4.185697 0.000000 2.897656 4.002805 3.396889 1.385739 1.349351 2.445478 7.160029 3.674869 0.000000 2.801904 3.062029 4.059369 3.762062 4.675531 6.922389 3.727074 1.407397 4.648193 0.000000 2.825573 4.120868 3.202997 3.742767 3.307408 6.077848 3.727845 1.406688 3.981123 2.474948 0.000000 4.544632 5.990263 4.471008 3.611150 1.388407 2.469242 7.339119 4.760463 2.334035 5.917020 4.320010 0.000000 5.475266 6.736344 5.512524 4.137751 2.473685 1.395693 8.518173 5.894726 2.753784 6.941667 5.637197 1.449167 0.000000 4.112292 4.451888 5.204375 4.982032 5.503420 7.796292 2.445556 2.413906 5.677344 1.404371 2.843193 6.589503 7.669002 0.000000 4.126871 5.232901 4.568182 4.967416 4.405223 7.060988 2.445923 2.411501 5.147791 2.840456 1.403703 5.209333 6.517405 2.466579 0.000000 4.654466 5.385531 5.429074 5.501087 5.404725 7.871479 1.388137 2.797561 5.904160 2.460801 2.462354 6.295625 7.492523 1.429727 1.430356 0.000000 4.213435 5.054860 4.685797 2.450582 2.452727 1.334957 8.373537 5.065479 1.458327 5.905165 5.388844 2.745481 2.333796 6.909585 6.476301 7.175477 0.000000 5.356041 6.921520 5.043762 4.795846 2.436292 3.758636 7.232456 5.266555 3.647692 6.469715 4.454674 1.428426 2.478802 6.930825 5.109356 6.346763 4.172712 0.000000 6.853003 8.152773 6.772270 5.563391 3.765569 2.437556 9.438366 7.173828 4.179002 8.227791 6.755911 2.490431 1.425806 8.845910 7.502844 8.527980 3.639285 2.854574 0.000000 6.730410 8.276963 6.372439 6.036836 3.711759 4.225514 8.285480 6.643703 4.782753 7.809786 5.787658 2.448779 2.829860 8.194073 6.305059 7.526199 4.987415 1.399285 2.454108 0.000000 7.384107 8.825557 7.134912 6.363193 4.236896 3.713691 9.334077 7.489343 5.000990 8.602849 6.817296 2.848516 2.444872 9.074499 7.411281 8.541345 4.778609 2.462539 1.399121 1.431255 0.000000 2.416559 2.570104 3.473893 1.026610 3.294582 3.993740 7.557066 3.696435 2.110867 4.240313 4.648454 4.440695 4.729050 5.525158 5.843123 6.230123 2.663460 5.708571 6.138587 6.888258 7.076030 0.000000 2.903275 2.561002 4.334521 3.776756 5.192727 7.166068 4.626856 2.174685 4.887206 1.094729 3.456726 6.496632 7.386434 2.185579 3.934624 3.462553 6.026762 7.216608 8.733042 8.563437 9.248185 3.989111 0.000000 2.939912 4.461350 2.814117 3.721801 2.760785 5.631840 4.629052 2.170645 3.683819 3.454180 1.093535 3.644317 5.043027 3.936171 2.187425 3.464797 5.077309 3.639854 6.096944 4.982064 6.070896 4.701203 4.340875 0.000000 4.968817 5.025412 6.156154 5.774873 6.488341 8.623361 2.688568 3.411183 6.550783 2.167376 3.939134 7.571233 8.579736 1.095956 3.460878 2.191542 7.702983 7.952911 9.757130 9.190375 10.027110 6.191536 2.518949 5.032109 0.000000 4.991478 6.218472 5.187904 5.751755 4.776046 7.414292 2.687211 3.408921 5.722019 3.936405 2.166433 5.334463 6.681180 3.460134 1.095957 2.191058 7.002275 4.938016 7.500878 5.993395 7.206500 6.687872 5.030557 2.522521 4.367992 0.000000 4.538023 5.037572 5.171328 2.698594 3.434896 2.082020 8.974321 5.553092 2.224825 6.225580 6.098097 3.842182 3.325840 7.307139 7.200084 7.756848 1.096922 5.269603 4.516676 6.057785 5.749812 2.476913 6.156117 5.899428 8.002263 7.826331 0.000000 5.080083 6.697651 4.662868 4.908703 2.646899 4.636366 6.519170 4.776854 3.987416 6.009456 3.766048 2.172600 3.463537 6.375979 4.335789 5.665276 4.816334 1.094487 3.948918 2.183186 3.464820 5.894290 6.850445 2.883776 7.428834 4.058209 5.894582 0.000000 7.613026 8.801409 7.597772 6.164986 4.636963 2.639382 10.360087 8.037407 4.810952 9.032663 7.724061 3.469479 2.167369 9.687979 8.487096 9.448736 3.966751 3.948799 1.094581 3.461261 2.187161 6.601841 9.458104 7.107155 10.556269 8.527542 4.647848 5.042975 0.000000 7.463515 9.053541 7.001745 6.953150 4.596257 5.321106 8.468132 7.230358 5.759952 8.395774 6.217214 3.442084 3.925501 8.656178 6.573782 7.835180 6.061012 2.163124 3.439054 1.095738 2.187963 7.847366 9.227547 5.389607 9.656776 6.087028 7.138726 2.518111 4.362198 0.000000 8.476631 9.918632 8.189262 7.443924 5.331831 4.601246 10.201602 8.555940 6.074347 9.657805 7.835096 3.943511 3.440717 10.077117 8.354466 9.484635 5.756418 3.446298 2.166978 2.190275 1.095143 8.132878 10.319318 7.080596 11.018248 8.069241 6.674990 4.362567 2.530961 2.509866 0.000000 6.625781 7.465823 7.181729 7.389940 6.836519 9.248390 1.016147 4.787828 7.562715 4.555477 4.055124 7.432816 8.646376 3.371915 2.659470 2.100128 8.767362 7.132086 9.448788 8.079444 9.196012 8.188175 5.522055 4.790672 3.702200 2.466666 9.457634 6.361366 10.402894 8.134645 9.998389 0.000000 6.619892 7.099576 7.482054 7.396754 7.377033 9.655802 1.016152 4.789194 7.825495 4.055866 4.557114 8.169568 9.289049 2.659831 3.372552 2.100413 8.997349 8.145662 10.235840 9.198598 10.194082 8.030581 4.789106 5.524549 2.468918 3.700924 9.514798 7.476778 11.118275 9.410955 11.062427 1.742585 0.000000 C14H12N4O2S 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,19,18,14,15,10,11,17,16,8,13,12,9,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s5;s6s12;s10;s11;s7s14s15;s6s9;s12;s13;s18;s19s20;s4;s10;s11;s14;s15;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4218183 0.1803613 0.1424920 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= 11935 NPrTT= 61202 LenC2= 10233 LenP2D= 32323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1306.15556147317 -1305.59588691290 0.559674560263 -1306.31048920685 -0.714602293947 -1306.18022386950 0.130265337351 -1306.59355764947 -0.413333779972 -1306.73244205453 -0.138884405064 -1306.79544636981 -0.063004315271 -1306.80031779987 -0.004871430066 -1306.80182239963 -0.001504599754 -1306.80213533795 -0.000312938327 -1306.80215082481 -0.000015486856 -1306.80215504996 -0.000004225147 -1306.80213116735 0.000023882609 -1306.80213073034 0.000000437007 -1306.80213146302 -0.000000732679 -1306.80213175878 -0.000000295758 -1306.80213180159 -0.000000042813 -1306.80213180312 -0.000000001527 -1306.80213180332 -0.000000000204 -1306.80213180342 -0.000000000100 -1306.80213180341 0.000000000015 -1306.80213180340 0.000000000006 -1306.80213180 22 1.301436276469e+03 -6.472526046999e+03 2.159785955235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655330. IVT= 198092 IEndB= 198092 NGot= 4160749568 MDV= 3728268571 LenX= 3728268571 LenY= 3728209566 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467222. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 7.86D+02 1.10D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.16D+02 2.02D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.40D+00 1.40D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.32D-03 4.16D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.31D-07 5.77D-05. 17 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.50D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 7.53D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.521 19.580 251.675 14.454 25.857 139.297 539.515 83.908 587.251 48.476 103.089 331.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.700S 2017-04-14T05:09:26.000+02:00 -88.30991 -18.76895 -18.76453 -14.04564 -14.03524 -14.02350 -14.01227 -9.99998 -9.98076 -9.95794 -9.95623 -9.95313 -9.94979 -9.93578 -9.93334 -9.92641 -9.92563 -9.92146 -9.91795 -9.91636 -9.91542 -7.89996 -5.91961 -5.91860 -5.91711 -0.98157 -0.91711 -0.88406 -0.86911 -0.86176 -0.82651 -0.79561 -0.77627 -0.71080 -0.70340 -0.69301 -0.68685 -0.64318 -0.60910 -0.59567 -0.58540 -0.55937 -0.55292 -0.51803 -0.50985 -0.49959 -0.49890 -0.47669 -0.46739 -0.44380 -0.43165 -0.42210 -0.41738 -0.41549 -0.40280 -0.40091 -0.39764 -0.38964 -0.38960 -0.37204 -0.36740 -0.33899 -0.33182 -0.32944 -0.32766 -0.31359 -0.30540 -0.27519 -0.26708 -0.25732 -0.25099 -0.24801 -0.24319 -0.23783 -0.22965 -0.20810 -0.20648 -0.19975 -0.10436 -0.09214 -0.06851 -0.05799 -0.05373 -0.03258 -0.01751 0.00617 0.01663 0.03498 0.04137 0.06607 0.08250 0.08615 0.08699 0.09866 0.11642 0.11808 0.12465 0.12899 0.13989 0.14137 0.14724 0.15391 0.16099 0.18227 0.19064 0.19566 0.20294 0.21157 0.22038 0.23612 0.24480 0.24804 0.25037 0.26174 0.26629 0.28292 0.28757 0.29240 0.29627 0.30956 0.31105 0.31759 0.32035 0.32602 0.32933 0.33252 0.34105 0.34686 0.34946 0.35315 0.35836 0.36462 0.37126 0.37501 0.37730 0.38842 0.39057 0.39329 0.39466 0.40306 0.41294 0.41734 0.41815 0.42393 0.42973 0.43376 0.43994 0.44924 0.45583 0.46678 0.47524 0.48860 0.49957 0.50315 0.52336 0.53084 0.54202 0.55952 0.57860 0.59095 0.59971 0.60106 0.61044 0.61075 0.61682 0.62520 0.63794 0.63937 0.64404 0.65705 0.67074 0.67872 0.68907 0.72706 0.72935 0.73278 0.76365 0.77222 0.78022 0.80043 0.81925 0.84188 0.85045 0.86646 0.87878 0.88383 0.88763 0.90850 0.92295 0.93170 0.94132 0.95971 0.96736 0.97366 0.99919 1.01159 1.01856 1.04765 1.07702 1.10115 1.12345 1.12850 1.13421 1.18336 1.19577 1.21090 1.23338 1.28562 1.32665 1.34757 1.38223 1.43032 1.44853 1.45654 1.48872 1.54275 1.60100 5.06254 5.09304 5.14311 7.39025 22.25484 22.26882 22.38762 22.51586 22.53749 22.55437 22.56403 22.59629 22.61051 22.64392 22.66136 22.68755 22.75559 22.76168 31.46659 31.48747 31.52589 31.57147 41.43278 41.45451 191.63144 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 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.986159 -0.548479 -0.486653 -0.666456 -0.056003 -0.000860 -0.686933 -0.099757 0.300670 -0.224373 -0.139089 0.104601 0.078849 -0.391071 -0.408120 0.516714 -0.421591 -0.324220 -0.311373 -0.214678 -0.226633 0.347652 0.285724 0.281834 0.231862 0.230303 0.241628 0.244506 0.258363 0.231434 0.234223 0.316031 0.315736 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 S O O N N N N C C C C C C C C C C C C C C 0.986159 -0.548479 -0.486653 -0.318804 -0.056003 -0.000860 -0.055166 -0.099757 0.300670 0.061351 0.142745 0.104601 0.078849 -0.159209 -0.177817 0.516714 -0.179963 -0.079714 -0.053011 0.016756 0.007590 0.00000 -8.63766466e-01 2.76117858e+00 -1.28227506e+00 2.96520792e+02 1.95801476e+01 2.51674559e+02 1.44544988e+01 2.58571175e+01 1.39296578e+02 -8.1233 -6.8965 -2.7739 -0.0013 0.0006 0.0017 17.6059 29.0357 46.2507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4190 29.0004 46.1948 55.1404 77.3141 111.0643 135.1430 156.4893 178.1078 205.9909 217.9914 233.0080 286.1048 304.1628 322.5981 370.6486 403.1565 408.3080 411.9710 413.2942 417.7107 427.5695 443.8612 451.0338 487.9336 502.9559 520.7242 526.7084 546.3282 584.7079 601.8226 622.4794 666.5701 679.1333 717.0418 722.2960 766.5000 771.5766 790.8095 800.3148 810.2904 814.7706 834.7365 875.0652 888.4134 893.7150 944.3656 952.1415 965.1616 967.0762 977.8786 980.3265 992.6923 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