Gaussian 09 GINC-KIMIK2029 CBGUSER 000260833 EM64L-G09RevD.01 17-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2317999999998 0 1 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1204.inp" -scrdir="/scratch/" chk=000260833.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260833 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 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 19 19 20 21 3 4 10 19 18 11 12 15 12 14 27 14 22 30 18 22 22 33 34 35 36 13 23 24 25 26 14 18 16 17 20 28 21 29 20 21 31 32 1.4522 1.45 1.7219 1.7135 1.2084 1.4966 1.4882 1.4191 1.5005 1.4303 1.0264 1.4164 1.4377 1.0206 1.4388 1.313 1.4146 1.0235 1.0133 1.0171 1.0174 1.5031 1.119 1.1177 1.122 1.1165 1.367 1.478 1.4159 1.4174 1.389 1.0927 1.3903 1.0878 1.402 1.4001 1.0973 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 4 4 10 11 11 12 12 12 14 14 14 22 18 22 22 33 1 1 35 5 5 5 13 13 23 5 5 5 6 6 25 11 11 14 6 6 7 5 5 16 15 15 20 15 15 21 2 2 8 1 1 20 16 16 19 17 17 19 7 7 8 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 10 19 10 19 19 12 15 15 14 27 27 22 30 30 22 33 34 34 35 36 36 13 23 24 23 24 24 6 25 26 25 26 26 14 18 18 7 13 13 16 17 17 20 28 28 21 29 29 8 13 13 20 21 21 19 31 31 19 32 32 8 9 9 120.8786 105.4495 109.2351 105.4035 109.8419 104.6921 110.3358 119.5486 118.696 113.2937 113.6917 114.0558 116.7806 119.7256 121.1536 121.9767 113.6889 116.8384 111.7437 118.066 118.0349 109.0052 112.1004 110.9317 107.6322 110.0688 109.9473 105.9454 113.1808 107.7291 111.3123 107.3103 109.0948 108.0008 121.4109 117.1347 121.4538 115.3325 123.6926 120.9581 120.8615 119.9622 118.9893 120.1493 120.1331 119.7176 119.9593 120.6479 119.3731 120.0348 124.8136 115.1334 120.4897 120.112 119.3964 120.6831 119.4515 119.8595 120.8186 119.4387 119.7385 123.4461 114.8086 121.6917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 4 4 19 19 3 3 4 4 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 27 27 27 12 12 27 27 22 22 30 30 14 14 30 30 22 22 18 18 33 33 34 34 5 5 23 23 24 24 11 11 18 18 11 11 14 14 5 5 17 17 5 5 16 16 15 15 28 28 15 15 29 29 1 1 21 21 1 1 20 20 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 10 10 10 10 10 19 19 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 18 18 22 22 22 22 22 22 13 13 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 35 36 35 36 35 36 20 21 20 21 20 21 13 23 24 13 23 24 6 25 26 6 25 26 16 17 16 17 5 25 26 5 25 26 7 13 7 13 6 13 6 13 8 9 8 9 2 13 7 9 7 8 7 8 14 18 14 18 14 18 6 7 6 7 2 8 2 8 20 28 20 28 21 29 21 29 19 31 19 31 19 32 19 32 16 31 16 31 17 32 17 32 -3.0759 131.5142 -132.0113 2.5788 112.1263 -113.2836 -160.3983 19.101 -25.6672 153.8321 87.072 -93.4287 -45.6315 -169.1254 75.3942 97.3786 -26.1153 -141.5957 59.9595 -58.5114 -176.7393 -83.4062 158.1229 39.895 18.4937 -166.5258 158.4654 -26.5542 -39.9175 78.796 -164.4329 92.4252 -148.8614 -32.0902 -171.4131 7.1043 56.4216 -125.061 173.6354 -4.9261 10.7957 -167.7658 4.8913 -172.4819 167.4698 -9.9035 -178.6963 2.7783 -3.9759 173.2218 -178.1928 4.3831 -45.7099 136.8659 14.5928 -165.7022 138.5699 -41.7252 -105.0877 74.6173 5.4764 -176.0863 -174.2158 4.2215 -1.0755 177.3696 178.6293 -2.9256 174.4781 -5.5545 -0.5504 179.417 -174.3037 4.0695 0.7705 179.1437 0.1817 179.2984 -179.7858 -0.6692 -0.6269 -179.8873 -179.0209 1.7187 179.4785 0.3654 -0.0244 -179.1375 -179.2552 0.003 0.2495 179.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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= 13530 NPrTT= 69138 LenC2= 11175 LenP2D= 35391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00058 0.00391 0.00566 0.00664 0.00927 0.01031 0.01228 0.01306 0.01358 0.01602 0.01639 0.01865 0.01903 0.01926 0.02007 0.02024 0.02061 0.02104 0.02144 0.02147 0.02168 0.02212 0.02525 0.02821 0.02875 0.04156 0.05150 0.06131 0.06742 0.06901 0.08889 0.09298 0.09592 0.09743 0.10076 0.10617 0.12054 0.12816 0.13811 0.14855 0.15231 0.15503 0.15892 0.15957 0.16022 0.16041 0.16081 0.17222 0.17643 0.18318 0.18739 0.19464 0.21865 0.22035 0.22172 0.23523 0.23615 0.24479 0.24540 0.24797 0.24999 0.25309 0.25955 0.27168 0.30426 0.31269 0.31452 0.31563 0.31770 0.31913 0.32161 0.32373 0.33900 0.33947 0.33995 0.34468 0.35088 0.38052 0.38686 0.39320 0.40134 0.40413 0.41505 0.42192 0.42640 0.43557 0.43794 0.43978 0.44261 0.44601 0.44820 0.45507 0.45998 0.46879 0.47428 0.48092 0.52901 0.55834 0.61389 0.95007 0.97302 RFO step: Lambda=-5.65501351D-09. 1 2 0.00046021 0.00000032 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.08028 3.08206 3.49192 3.52304 2.40217 2.80888 2.79460 2.67760 2.81705 2.65832 1.93883 2.65422 2.66050 1.93143 2.69581 2.50055 2.61383 1.92358 1.92158 1.95503 1.95417 2.87383 2.07945 2.09316 2.08455 2.07502 2.61176 2.78818 2.69943 2.70471 2.66051 2.06488 2.65369 2.06832 2.65272 2.65693 2.06909 2.06821 2.14341 1.81278 1.89547 1.89823 1.87739 1.80881 1.90749 2.10908 2.07929 1.99235 2.02604 2.03922 2.07212 2.07229 2.11350 2.09361 2.02120 2.15088 2.08559 1.86415 1.89784 1.96966 1.93755 1.94538 1.88795 1.92498 1.92682 1.83843 1.94784 1.88137 1.95721 1.88704 1.89084 1.89780 2.09330 2.08973 2.09992 2.03806 2.15521 2.08928 2.13240 2.08557 2.06499 2.10942 2.10519 2.06813 2.11534 2.09743 2.06944 2.12007 2.11778 2.04452 2.07410 2.06897 2.13978 2.07089 2.11188 2.09958 2.06591 2.11468 2.10259 2.16430 2.02683 2.09193 0.41415 2.54459 -1.89523 0.23521 2.39426 -1.75848 -2.63799 0.47623 -0.28305 2.83117 1.72553 -1.44343 -0.87897 -3.03241 1.23758 1.63559 -0.51785 -2.53104 1.12190 -0.94772 -3.03610 -1.40496 2.80861 0.72023 -0.07953 3.03873 2.37533 -0.78959 -0.72361 1.34262 -2.88671 1.72670 -2.49025 -0.43639 -2.98938 0.11368 0.84894 -2.33118 3.12482 0.02022 0.22007 -2.88452 -0.03726 3.12178 2.86169 -0.26245 -3.12358 0.06102 -0.00590 3.11763 3.11184 -0.01307 -0.27228 2.88599 0.29773 -2.82071 2.46283 -0.65561 -1.79583 1.36891 0.09884 -3.08236 -3.06604 0.03595 -0.05670 3.04195 3.10814 -0.07640 3.11140 -0.06303 -0.00713 3.10162 -3.11957 -0.02602 -0.00041 3.09314 0.00926 3.10718 -3.10017 -0.00225 0.00551 -3.13550 -3.08879 0.05339 3.10906 0.01082 -0.00399 -3.10223 -3.11647 0.02454 -0.00335 3.13766 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.08030 3.08211 3.49195 3.52299 2.40218 2.80887 2.79459 2.67761 2.81705 2.65829 1.93881 2.65423 2.66050 1.93143 2.69580 2.50055 2.61383 1.92358 1.92157 1.95502 1.95417 2.87383 2.07946 2.09317 2.08457 2.07503 2.61176 2.78817 2.69943 2.70469 2.66051 2.06488 2.65369 2.06832 2.65271 2.65693 2.06909 2.06821 2.14350 1.81292 1.89537 1.89799 1.87741 1.80891 1.90751 2.10907 2.07926 1.99238 2.02608 2.03926 2.07212 2.07230 2.11349 2.09361 2.02120 2.15088 2.08559 1.86413 1.89772 1.96961 1.93756 1.94536 1.88794 1.92499 1.92681 1.83844 1.94782 1.88139 1.95718 1.88706 1.89083 1.89782 2.09330 2.08973 2.09992 2.03807 2.15520 2.08928 2.13243 2.08553 2.06500 2.10942 2.10518 2.06814 2.11532 2.09742 2.06948 2.12007 2.11778 2.04452 2.07412 2.06895 2.13978 2.07089 2.11190 2.09956 2.06592 2.11467 2.10260 2.16430 2.02683 2.09193 0.41267 2.54296 -1.89676 0.23353 2.39276 -1.76013 -2.63817 0.47613 -0.28317 2.83113 1.72520 -1.44369 -0.87894 -3.03238 1.23760 1.63558 -0.51786 -2.53106 1.12187 -0.94778 -3.03618 -1.40496 2.80857 0.72017 -0.07991 3.03833 2.37493 -0.79001 -0.72361 1.34265 -2.88665 1.72686 -2.49006 -0.43617 -2.98939 0.11370 0.84878 -2.33131 3.12482 0.02020 0.22013 -2.88449 -0.03724 3.12179 2.86165 -0.26250 -3.12358 0.06102 -0.00590 3.11764 3.11185 -0.01307 -0.27228 2.88598 0.29770 -2.82074 2.46279 -0.65566 -1.79585 1.36889 0.09884 -3.08233 -3.06604 0.03597 -0.05670 3.04194 3.10813 -0.07642 3.11141 -0.06305 -0.00710 3.10163 -3.11962 -0.02602 -0.00047 3.09313 0.00932 3.10712 -3.10009 -0.00229 0.00552 -3.13539 -3.08883 0.05345 3.10902 0.01090 -0.00411 -3.10223 -3.11647 0.02444 -0.00326 3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003402 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.821554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 19 19 20 21 3 4 10 19 18 11 12 15 12 14 27 14 22 30 18 22 22 33 34 35 36 13 23 24 25 26 14 18 16 17 20 28 21 29 20 21 31 32 1.63 1.631 1.8478 1.8643 1.2712 1.4864 1.4788 1.4169 1.4907 1.4067 1.026 1.4046 1.4079 1.0221 1.4266 1.3232 1.3832 1.0179 1.0169 1.0346 1.0341 1.5208 1.1004 1.1077 1.1031 1.0981 1.3821 1.4754 1.4285 1.4313 1.4079 1.0927 1.4043 1.0945 1.4038 1.406 1.0949 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 4 4 10 11 11 12 12 12 14 14 14 22 18 22 22 33 1 1 35 5 5 5 13 13 23 5 5 5 6 6 25 11 11 14 6 6 7 5 5 16 15 15 20 15 15 21 2 2 8 1 1 20 16 16 19 17 17 19 7 7 8 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 10 19 10 19 19 12 15 15 14 27 27 22 30 30 22 33 34 34 35 36 36 13 23 24 23 24 24 6 25 26 25 26 26 14 18 18 7 13 13 16 17 17 20 28 28 21 29 29 8 13 13 20 21 21 19 31 31 19 32 32 8 9 9 122.8084 103.8648 108.6022 108.7604 107.5667 103.6374 109.2912 120.8412 119.1344 114.1533 116.0833 116.839 118.7239 118.7337 121.0948 119.9548 115.8064 123.2365 119.4958 106.8082 108.7381 112.8533 111.0135 111.462 108.1715 110.293 110.3984 105.3343 111.6031 107.7943 112.1398 108.1192 108.3369 108.7358 119.9373 119.7328 120.3166 116.7721 123.4844 119.707 122.1776 119.4943 118.315 120.8609 120.6183 118.4948 121.1998 120.1741 118.5704 121.4712 121.3396 117.1422 118.837 118.5431 122.6003 118.6535 121.0018 120.2971 118.3682 121.1621 120.4697 124.0051 116.1289 119.8585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 4 4 19 19 3 3 4 4 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 27 27 27 12 12 27 27 22 22 30 30 14 14 30 30 22 22 18 18 33 33 34 34 5 5 23 23 24 24 11 11 18 18 11 11 14 14 5 5 17 17 5 5 16 16 15 15 28 28 15 15 29 29 1 1 21 21 1 1 20 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 10 10 10 10 10 10 19 19 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 18 18 22 22 22 22 22 22 13 13 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 35 36 35 36 35 36 20 21 20 21 20 21 13 23 24 13 23 24 6 25 26 6 25 26 16 17 16 17 5 25 26 5 25 26 7 13 7 13 6 13 6 13 8 9 8 9 2 13 7 9 7 8 7 8 14 18 14 18 14 18 6 7 6 7 2 8 2 8 20 28 20 28 21 29 21 29 19 31 19 31 19 32 19 32 16 31 16 31 17 32 17 23.729 145.7941 -108.5886 13.4764 137.1812 -100.7537 -151.1455 27.2861 -16.2175 162.214 98.8658 -82.7027 -50.3614 -173.7442 70.908 93.7125 -29.6704 -145.0182 64.2803 -54.3001 -173.9556 -80.498 160.9215 41.2661 -4.5568 174.1066 136.0964 -45.2402 -41.4601 76.9263 -165.3962 98.9328 -142.6808 -25.0033 -171.2791 6.5133 48.641 -133.5667 179.039 1.1588 12.6093 -165.2709 -2.1347 178.8651 163.9629 -15.0373 -178.968 3.4961 -0.3379 178.6271 178.2953 -0.749 -15.6007 165.3549 17.0587 -161.6149 141.1097 -37.564 -102.8936 78.4328 5.6633 -176.6059 -175.6709 2.0599 -3.2484 174.2909 178.0831 -4.3776 178.2699 -3.6116 -0.4086 177.7099 -178.7382 -1.491 -0.0233 177.224 0.5307 178.0286 -177.6269 -0.1291 0.3157 -179.6507 -176.9747 3.059 178.1359 0.6199 -0.2286 -177.7446 -178.5608 1.4058 -0.1917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2317999999998 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0.83779 0.07825 0.12658 0.23693 1.17445 0.81398 0.78884 0.26491 0.83523 0.88829 0.80786 0.17880 0.14611 0.12420 1.17415 0.81395 0.74508 0.53214 0.86230 0.94853 0.89007 -0.04517 0.04135 0.18426 1.17437 0.81398 0.75344 0.54908 0.88533 0.95173 0.78063 0.02773 0.14865 0.15350 1.17437 0.81398 0.75218 0.55331 0.90050 0.93483 0.78362 0.08641 0.08874 0.16055 1.17448 0.81443 0.78282 0.22106 0.80934 0.85479 0.84613 0.10033 0.18052 0.10779 0.50489 0.24533 0.50677 0.23261 0.50691 0.21969 0.51089 0.25907 0.49706 0.19789 0.51570 0.25424 0.52058 0.26346 0.48914 0.19246 0.50895 0.21874 0.50885 0.21798 0.48729 0.17411 0.50096 0.20171 0.48832 0.16851 0.48810 0.16770 2.9366 -6.9987 -0.3075 7.5960 -138.5606 -138.3953 -138.0023 -21.9099 40.5398 0.2168 -0.2412 -0.0759 0.3171 -21.9099 40.5398 0.2168 73.2296 -38.3203 -8.1806 -5.9625 -36.0482 -0.7923 150.4971 -12.3492 -3.0470 10.9390 -9536.4492 -1327.7765 -1160.3244 -333.3102 1569.7028 -128.0228 -29.6672 609.3610 -48.6722 -2170.7101 -2003.2401 -441.4508 10.3081 274.0756 -27.1767 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 0 308.2317999999998 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.740272 0.000000 1.630013 9.855663 0.000000 1.630957 8.640045 2.863191 0.000000 6.094242 4.327675 6.776113 6.771653 0.000000 7.275280 4.848097 7.619071 7.844524 2.456116 0.000000 8.445954 4.094865 8.957597 8.582991 4.161821 2.394080 0.000000 9.130185 2.354656 10.000844 8.968959 4.920813 4.229635 2.411810 0.000000 10.053765 4.696148 10.653344 9.862976 6.332163 4.762015 2.368644 2.342342 0.000000 1.847844 9.502171 2.741353 2.830736 6.789846 8.397582 9.756713 10.271177 11.460656 0.000000 6.994716 2.901141 7.880263 7.403021 1.486396 2.923289 3.805758 3.871519 5.666561 7.669646 0.000000 6.926800 5.026517 7.320705 7.704320 1.478837 1.490718 3.716685 5.084654 6.057220 7.764647 2.418413 0.000000 7.583651 2.396619 8.397844 7.804821 2.478558 2.456480 2.409753 2.476370 4.148002 8.537607 1.520767 2.790565 0.000000 7.632442 3.636526 8.204928 7.938451 2.776521 1.406722 1.404552 2.826475 3.655792 8.779172 2.514104 2.432535 1.382082 0.000000 4.677749 5.027590 5.412189 5.393966 1.416925 3.204902 4.803513 5.573348 6.879783 5.441897 2.525171 2.496992 3.365453 3.566199 0.000000 4.134666 4.716641 5.207222 4.466390 2.490787 4.080848 5.068961 5.378619 6.807206 4.977112 2.942096 3.711779 3.586635 4.022678 1.428477 0.000000 4.127985 6.446711 4.513359 5.214878 2.460311 3.813422 5.734874 6.846307 7.906226 4.841174 3.828684 3.004813 4.638953 4.561550 1.431268 2.455320 0.000000 8.432160 1.271176 9.389659 8.402401 3.834035 3.795533 2.823764 1.426559 3.654071 9.385721 2.591390 4.258852 1.475439 2.479059 4.579378 4.435034 5.936377 0.000000 1.864310 7.126462 2.841013 2.823310 4.230185 5.550830 6.859423 7.577078 8.641785 2.917989 5.168594 5.113873 5.824489 5.915149 2.813776 2.418267 2.413501 6.778325 0.000000 2.823241 5.922506 4.074084 3.075836 3.773161 5.200255 6.148841 6.496724 7.755268 3.778931 4.348242 4.882810 4.925322 5.237398 2.466966 1.407882 2.830018 5.678656 1.403758 0.000000 2.820883 7.378509 3.140101 4.095307 3.752927 4.987514 6.704681 7.755903 8.733203 3.608094 4.992847 4.365012 5.737193 5.658786 2.470395 2.836829 1.404272 6.916596 1.405988 2.464562 0.000000 9.115289 3.541608 9.791731 9.032592 5.011187 3.684106 1.407874 1.323234 1.383178 10.409425 4.285232 4.846825 2.766395 2.419823 5.630927 5.609609 6.735065 2.381409 7.587135 6.671993 7.640665 0.000000 6.682456 2.653435 7.759179 6.945810 2.148754 3.880477 4.502872 4.104579 6.109896 7.240388 1.100396 3.389948 2.164343 3.338126 2.684052 2.607631 4.069186 2.747573 4.943860 3.935613 5.029358 4.749371 0.000000 7.889639 3.128536 8.753040 8.379551 2.112623 3.449538 4.381729 4.335893 6.184086 8.410999 1.107653 2.734796 2.171145 3.131986 3.351144 3.920715 4.504508 3.024571 6.052149 5.305620 5.752134 4.818402 1.755683 0.000000 7.917866 5.032022 8.340206 8.707218 2.097818 2.112314 4.046174 5.233872 6.293978 8.631322 2.583397 1.103099 3.004145 2.818330 3.372096 4.552907 3.916901 4.358241 6.084956 5.801822 5.313345 5.080873 3.631977 2.434457 0.000000 6.670412 6.091867 6.846419 7.633710 2.148635 2.111376 4.498667 6.088808 6.866909 7.482886 3.394523 1.098055 3.844940 3.337643 2.709836 4.071759 2.646885 5.319535 4.949908 5.026894 3.954857 5.736659 4.264203 3.695305 1.789044 0.000000 6.911624 5.607888 7.087867 7.492661 3.052012 1.025983 2.675164 4.762903 4.933482 8.179814 3.738487 2.149375 3.248252 2.082004 3.405011 4.223456 3.739978 4.506896 5.317272 5.128814 4.731227 4.033766 4.586830 4.384995 2.950518 2.329427 0.000000 4.977340 3.769956 6.154045 5.024520 2.752602 4.214703 4.736865 4.594005 6.233127 5.794589 2.609930 4.016720 3.076662 3.786406 2.196467 1.092685 3.454844 3.622379 3.402282 2.154982 3.928874 5.023929 2.025946 3.613675 4.722463 4.618111 4.504707 0.000000 4.974885 6.969980 5.105893 6.189297 2.694492 3.784465 5.981320 7.308792 8.269954 5.566747 4.173208 2.787023 5.001393 4.784935 2.195735 3.453092 1.094508 6.402900 3.401092 3.923644 2.154071 7.107588 4.616357 4.649147 3.565601 2.094394 3.725540 4.372512 0.000000 8.864402 5.092340 9.205744 9.072135 4.742274 2.565603 1.022070 3.312767 2.585574 10.246290 4.604709 4.017475 3.314490 2.097057 5.361033 5.762851 6.100743 3.823983 7.328784 6.770031 7.054415 2.124392 5.390326 5.123186 4.333678 4.624888 2.598145 5.563986 6.224880 0.000000 2.937010 6.092105 4.381483 2.597673 4.670274 6.012320 6.629888 6.691925 7.965071 3.873337 5.003023 5.824375 5.452469 5.856814 3.464026 2.183789 3.924341 5.961622 2.172594 1.094917 3.449399 6.962080 4.426279 5.978530 6.720453 6.053087 5.937634 2.493230 5.018117 7.303860 0.000000 2.935258 8.440606 2.718394 4.435686 4.640178 5.697988 7.534548 8.750212 9.600540 3.560271 5.967960 5.052857 6.711870 6.521802 3.467580 3.931123 2.181829 7.942862 2.176054 3.450075 1.094451 8.551673 6.067104 6.661508 5.967662 4.441173 5.341679 5.022966 2.494680 7.781380 4.342626 0.000000 10.657341 4.759387 11.350149 10.346858 7.029681 5.659100 3.276829 2.495860 1.017916 12.035623 6.210774 6.880528 4.712668 4.455705 7.571948 7.370574 8.678134 3.918367 9.283694 8.299341 9.478022 2.043328 6.531948 6.689317 7.073581 7.744977 5.886570 6.684015 9.099176 3.589367 8.404349 10.386242 0.000000 10.144576 5.602819 10.603346 9.980478 6.716918 4.885876 2.608924 3.268843 1.016857 11.646752 6.247750 6.294065 4.752663 4.001134 7.184588 7.176715 8.072546 4.489741 8.805658 8.038001 8.843167 2.118718 6.761018 6.813123 6.602586 6.982025 4.866921 6.723226 8.391584 2.451942 8.277965 9.635746 1.757671 0.000000 2.364411 10.485813 2.656144 3.387903 7.595291 9.102198 10.538946 11.181113 12.274279 1.034556 8.564425 8.468043 9.422529 9.579077 6.249146 5.895434 5.482021 10.323128 3.685893 4.699350 4.176843 11.252411 8.193910 9.292935 9.344381 8.081336 8.814515 6.759117 6.091978 10.965900 4.818616 3.865983 12.881124 12.404411 0.000000 2.389895 9.477675 3.554568 2.777994 7.187000 8.894207 10.086885 10.369699 11.662834 1.034103 7.899800 8.286265 8.764798 9.131167 5.862493 5.186475 5.480634 9.475957 3.430142 3.955528 4.345449 10.615528 7.338436 8.643961 9.128611 8.119859 8.736506 5.853809 6.291131 10.651074 3.792640 4.467347 12.163256 11.908226 1.723562 0.000000 0.5259828 0.1105286 0.1069960 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= 243 243 243 243 243 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 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= 13530 NPrTT= 69138 LenC2= 11208 LenP2D= 35371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1415.62877439045 -1414.80688892513 0.821885465326 -1415.74443883937 -0.937549914239 -1416.09545550587 -0.351016666507 -1416.23961663185 -0.144161125973 -1416.31738701347 -0.077770381622 -1416.32310560108 -0.005718587607 -1416.32533417235 -0.002228571275 -1416.32553052888 -0.000196356528 -1416.32555798518 -0.000027456307 -1416.32556643918 -0.000008453996 -1416.32556761397 -0.000001174790 -1416.32536255532 0.000205058655 -1416.32536330837 -0.000000753049 -1416.32536314487 0.000000163499 -1416.32536338083 -0.000000235963 -1416.32536339782 -0.000000016986 -1416.32536339877 -0.000000000955 -1416.32536339888 -0.000000000107 -1416.32536339893 -0.000000000052 -1416.32536339887 0.000000000057 -1416.32536340 21 1.412228201834e+03 -7.162316277207e+03 2.413865234324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15534997e+00 -2.75348188e+00 -1.20989099e-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 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 0.000723530 0.000256236 -0.111197449 -0.013056981 0.069767437 -0.043990830 -0.047898871 -0.152693234 0.081720983 0.010420487 0.158163123 0.089641989 0.005674890 -0.000761198 0.010869686 -0.003618270 0.011349555 -0.001830732 0.004616528 0.019098388 -0.007952994 0.007922256 -0.000790471 0.002986246 -0.011515098 0.010192354 -0.004224527 -0.032784276 0.007097429 -0.033439642 -0.009808111 0.001388135 -0.015529356 0.004492221 -0.003888757 -0.010772777 0.001882708 0.010069216 -0.004994641 0.001715431 -0.021127154 0.014417325 0.013116524 -0.003862650 -0.013553002 0.003847984 0.003038729 -0.001085324 0.000422087 0.001004117 0.000383419 0.014888802 -0.069508295 0.045984221 0.052903228 -0.008921411 -0.027479083 -0.005944829 0.014173614 0.003928605 -0.009462421 -0.013396284 0.004330258 -0.003324506 -0.014742999 0.003753013 0.008446768 -0.011695145 -0.003277610 -0.002360492 0.002211450 0.004871584 -0.006406586 0.002417037 0.009040727 0.010880962 0.008310004 -0.000981931 0.000182870 -0.002396259 0.002007562 -0.004258738 0.000583876 0.002120556 -0.002444947 -0.002884331 0.000624336 0.001613791 -0.001329984 -0.001819707 -0.000157615 -0.001308157 0.000682683 -0.000008513 0.001752823 0.000580941 0.000130874 0.001114762 -0.006381650 -0.001067275 -0.010506346 0.006617963 0.002703780 -0.013717969 0.001611698 0.007531810 0.011542360 0.002337462 0.158163123 0.030819274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1416.40429538944 -1416.40492019274 -0.000624803291 -1416.40475528172 0.000164911010 -1416.40493142134 -0.000176139620 -1416.40493785635 -0.000006435004 -1416.40511887476 -0.000181018409 -1416.40511875311 0.000000121649 -1416.40511922279 -0.000000469685 -1416.40511974825 -0.000000525457 -1416.40511980615 -0.000000057901 -1416.40511981645 -0.000000010300 -1416.40511981666 -0.000000000209 -1416.40511981685 -0.000000000185 -1416.40511981685 -0.000000000008 -1416.40511982 14 1.410730067436e+03 -7.110923277173e+03 2.389534204568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305922 -18.763550 -18.762752 -18.718432 -14.079686 -14.052371 -14.043657 -14.043501 -14.028045 -13.989424 -10.040531 -10.014177 -9.997034 -9.989752 -9.975358 -9.954633 -9.950058 -9.937758 -9.936088 -9.930149 -9.926419 -9.921104 -7.896630 -5.916245 -5.915183 -5.913734 -0.976705 -0.962268 -0.924042 -0.918150 -0.879983 -0.876320 -0.842115 -0.817948 -0.815360 -0.801141 -0.742099 -0.718221 -0.705341 -0.662326 -0.652433 -0.625464 -0.605618 -0.587029 -0.578082 -0.552659 -0.547591 -0.533526 -0.502050 -0.492266 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0.494302 0.503002 0.505913 0.517528 0.527204 0.534935 0.536099 0.540718 0.551740 0.565726 0.569210 0.581960 0.590065 0.602340 0.614611 0.629280 0.633663 0.634613 0.664649 0.673957 0.684968 0.695915 0.702933 0.713576 0.721353 0.738683 0.754933 0.767308 0.791426 0.796469 0.797231 0.811092 0.814895 0.829052 0.835604 0.852953 0.862243 0.873712 0.889906 0.892814 0.901490 0.906202 0.912684 0.931775 0.937020 0.941630 0.957355 0.964873 0.984019 0.996695 1.023788 1.029494 1.046095 1.056516 1.073980 1.091347 1.101698 1.108660 1.125340 1.156419 1.182584 1.221507 1.254172 1.290947 1.345753 1.355877 1.398984 1.401724 1.424092 1.458588 1.526369 1.548231 1.589658 1.737508 5.042079 5.058380 5.102612 7.360786 22.269159 22.328687 22.412449 22.511462 22.544549 22.549995 22.558180 22.610025 22.615011 22.697184 22.705318 22.759454 31.381745 31.409561 31.450064 31.518214 31.534082 31.545876 41.431071 41.444373 41.586255 191.601539 121.098374 29.118932 29.119131 29.117508 22.044573 22.046484 22.046884 22.046266 22.047703 22.045198 15.959475 15.956451 15.958678 15.957014 15.957058 15.952963 15.956926 15.954612 15.954477 15.954539 15.954442 15.953258 18.407807 17.470312 17.476308 17.477133 2.553049 1.848519 2.059769 2.222005 2.840058 1.939198 1.999585 2.088885 2.087557 1.603318 1.695248 1.815084 1.626445 1.889780 1.681641 2.118504 1.814671 1.881432 1.479844 1.419944 1.602614 1.484450 1.394970 1.587614 1.621095 1.571323 1.567733 1.569615 1.588617 2.013871 1.410401 1.565860 1.321616 1.356180 1.218896 1.770157 1.642275 1.902077 1.548383 1.461654 1.100006 1.586969 2.093761 1.525150 1.471197 1.374407 1.943020 1.780309 1.250147 2.078934 2.227605 2.315448 1.995849 1.984881 1.847836 1.820526 1.771088 2.301459 3.037488 2.262787 1.457370 1.948818 1.891553 2.568652 2.763198 1.359600 2.796603 1.367920 1.599892 1.262961 1.849582 1.650473 1.763005 1.891580 1.401523 1.366841 1.399216 1.577218 1.492940 1.383556 1.717994 1.406355 2.031207 1.576743 1.820939 1.590441 1.649425 1.425943 1.962468 1.620991 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4.035747 4.093239 5.164081 13.822633 13.869918 13.878253 29.745174 57.407568 57.403884 57.401751 57.395052 57.405224 57.405197 57.404238 57.394752 57.402220 57.397922 57.393257 57.383869 80.077944 80.072574 80.073839 80.072741 80.071807 80.069212 105.856085 105.853765 105.843136 495.374912 1.410730067436D+03 PT10776.500S 2018-02-17T00:49:37.000+01:00 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 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 1.125708 -0.189222 -0.573706 -0.565368 -0.165378 -0.358953 -0.442863 -0.029999 -0.594810 -0.816930 -0.522733 -0.479068 0.096065 0.257877 0.550242 -0.339742 -0.355265 -0.022673 -0.146656 -0.238446 -0.248500 0.108330 0.249779 0.260617 0.273398 0.230034 0.305045 0.230062 0.215964 0.318401 0.272310 0.273173 0.338607 0.297332 0.343171 0.344196 0.00000 -14.05237 -14.04366 -14.04350 -14.02804 -13.98942 -10.04053 -10.01418 -9.99703 -9.98975 -9.97536 -9.95463 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22737 0.97780 1.00510 1.14584 0.58472 1.79741 1.79705 1.79619 0.20959 0.20778 0.20947 0.70046 0.71366 0.68650 0.49365 0.28499 0.48106 1.13253 0.85918 0.97332 0.86312 1.16689 1.09914 1.10484 0.41865 0.29040 0.34358 1.13287 0.85891 0.97873 1.01569 1.19751 0.89163 1.17309 0.49245 0.33061 0.47629 1.13287 0.85890 0.97955 1.01188 1.23174 0.93694 1.09268 0.50239 0.36367 0.43076 1.15920 0.83102 0.81436 0.75667 0.96260 0.93378 1.16810 0.13983 0.06352 0.34160 1.15920 0.83107 0.82341 0.74413 1.08355 1.04622 0.96366 0.30783 0.27237 0.14076 1.15907 0.83121 0.82226 0.72687 1.06350 0.98951 1.08713 0.27487 0.16231 0.32236 1.15968 0.83041 0.88114 0.71589 0.99117 1.03982 0.92330 0.26211 0.17619 0.05510 1.15905 0.83138 0.81918 0.73114 1.08523 1.04985 1.02242 0.36956 0.28831 0.26678 1.15968 0.83074 0.85924 0.86703 0.93771 0.98976 1.04312 0.28723 0.24606 0.48984 1.17427 0.81412 0.72796 0.70328 0.84216 0.88619 0.92538 0.13493 0.16895 0.17593 1.17436 0.81417 0.73867 0.67210 0.89479 0.85902 0.85319 0.17537 0.12210 0.16873 1.17424 0.81409 0.74296 0.38358 0.87557 0.88149 0.87881 0.08896 -0.01660 0.09025 1.17436 0.81409 0.76403 0.24770 0.81784 0.89099 0.85006 0.05814 0.01913 0.07813 1.17444 0.81405 0.76911 0.31580 0.84150 0.92854 0.78729 -0.04699 -0.16505 0.06718 1.17433 0.81408 0.74851 0.54843 0.90929 0.90719 0.81396 0.11960 0.12240 0.19026 1.17432 0.81410 0.74711 0.53932 0.87870 0.91456 0.83802 0.07302 0.17139 0.22393 1.17451 0.81402 0.78567 0.29781 0.81549 0.87142 0.81313 0.19143 0.15958 0.10977 1.17439 0.81394 0.74601 0.58745 0.80723 0.93178 0.85270 -0.03059 0.02757 0.16635 1.17439 0.81401 0.75387 0.55973 0.87586 0.93017 0.80613 -0.00341 0.15916 0.17743 1.17439 0.81404 0.75465 0.54787 0.91090 0.91097 0.79080 0.12093 0.08309 0.12739 1.17443 0.81444 0.78341 0.17085 0.81662 0.85825 0.85683 0.12227 0.19623 0.05715 0.50923 0.21713 0.51076 0.22408 0.51458 0.20900 0.51734 0.24361 0.49449 0.20085 0.51377 0.22395 0.51572 0.25174 0.49040 0.19818 0.50680 0.20780 0.50823 0.21488 0.48290 0.16083 0.49292 0.19619 0.48590 0.17728 0.48783 0.18869 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 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 0.940339 -0.251648 -0.547784 -0.541383 -0.170682 -0.372185 -0.439096 -0.034807 -0.622905 -0.710414 -0.553173 -0.472504 0.086651 0.285536 0.514131 -0.348042 -0.374457 -0.032835 -0.076826 -0.247341 -0.235019 0.149514 0.273642 0.265161 0.276420 0.239050 0.304662 0.262276 0.232534 0.311419 0.285405 0.276897 0.356268 0.310884 0.336827 0.323483 0.00000 1.40380730e+00 -2.91124084e+00 3.31863152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5681 -7.3996 0.8435 8.2582 -132.8280 -138.6530 -140.5710 -30.4304 41.5886 4.0251 4.5227 -1.3024 -3.2204 -30.4304 41.5886 4.0251 99.5797 -39.6728 -10.1385 -3.2426 -23.0437 42.6983 157.2189 -20.4071 -0.0153 10.8605 -8931.3320 -1358.4485 -1416.4353 -693.6259 1482.3735 -234.7110 -50.3787 734.6894 -104.2285 -2086.5449 -2022.1639 -489.9351 39.7063 333.1018 -64.1155 0 -1416.4051198 9.666E-9 6.594E-6 3.362525,-0.968268,-2.394257,-22.6242342,30.9200814,2.9925723 C01 [X(C12H14N6O3S1)] 1.4038073 -2.9112408 0.3318632 @ 0.000002993 -0.000039857 -0.000011991 0.000001028 0.000009100 -0.000002832 0.000005169 0.000006706 -0.000007266 0.000004262 0.000025569 0.000008729 0.000005899 -0.000001189 0.000004646 -0.000004894 0.000012312 0.000003467 -0.000000024 -0.000002972 0.000001596 -0.000001346 0.000003589 -0.000001009 0.000004193 -0.000006856 0.000001224 -0.000005277 0.000009376 -0.000001031 -0.000002034 -0.000000359 -0.000001394 -0.000000897 0.000006773 -0.000001653 0.000000557 0.000001151 -0.000002236 -0.000003994 -0.000011626 -0.000001990 -0.000000739 0.000003081 0.000002470 -0.000001969 -0.000002137 0.000004411 -0.000000640 -0.000002641 -0.000007088 -0.000001661 -0.000011945 0.000009428 -0.000002027 0.000001482 0.000015241 0.000001589 -0.000000551 -0.000001801 -0.000006293 0.000013069 -0.000008524 -0.000001051 -0.000004599 0.000003355 0.000000162 0.000003727 0.000003126 0.000002470 0.000002997 -0.000000827 0.000002879 0.000000608 -0.000006527 -0.000004465 0.000000740 -0.000001595 0.000004672 -0.000001313 -0.000006618 -0.000000496 -0.000000359 0.000002313 0.000001757 0.000002105 -0.000002980 0.000000627 -0.000001495 -0.000000506 -0.000001787 -0.000002510 0.000005149 0.000001677 -0.000001652 -0.000002244 -0.000000510 -0.000004377 0.000003031 -0.000001858 -0.000000805 0.000000013 0.000007171 0.000000983 -0.000001936 -0.000005145 -0.000006125 0.000003849 308.2317999999998 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260833 EM64L-G09RevD.01 17-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H14N6O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2317999999998 0 1 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2533.inp" -scrdir="/scratch/" chk=000260833-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260833 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 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 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 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| 0.000392 0.000068 0.052419 0.017799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.187402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1894.2538526897 256 596 256 84 84 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 0 308.2317999999998 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.740272 0.000000 1.630013 9.855663 0.000000 1.630958 8.640045 2.863191 0.000000 6.094242 4.327674 6.776113 6.771653 0.000000 7.275280 4.848097 7.619072 7.844524 2.456116 0.000000 8.445953 4.094865 8.957597 8.582990 4.161821 2.394080 0.000000 9.130186 2.354656 10.000844 8.968959 4.920813 4.229635 2.411811 0.000000 10.053765 4.696148 10.653345 9.862976 6.332163 4.762015 2.368644 2.342342 0.000000 1.847845 9.502171 2.741352 2.830736 6.789847 8.397582 9.756713 10.271178 11.460657 0.000000 6.994716 2.901141 7.880263 7.403021 1.486395 2.923290 3.805759 3.871519 5.666561 7.669647 0.000000 6.926800 5.026517 7.320705 7.704320 1.478836 1.490719 3.716686 5.084654 6.057220 7.764648 2.418413 0.000000 7.583652 2.396619 8.397845 7.804821 2.478559 2.456480 2.409753 2.476370 4.148002 8.537608 1.520768 2.790566 0.000000 7.632442 3.636526 8.204929 7.938451 2.776521 1.406723 1.404552 2.826475 3.655791 8.779172 2.514105 2.432536 1.382083 0.000000 4.677750 5.027590 5.412190 5.393966 1.416925 3.204902 4.803513 5.573348 6.879783 5.441897 2.525170 2.496992 3.365453 3.566199 0.000000 4.134666 4.716641 5.207223 4.466389 2.490787 4.080849 5.068961 5.378619 6.807206 4.977113 2.942096 3.711779 3.586635 4.022678 1.428478 0.000000 4.127985 6.446711 4.513359 5.214877 2.460310 3.813422 5.734873 6.846307 7.906226 4.841175 3.828683 3.004813 4.638953 4.561551 1.431268 2.455320 0.000000 8.432160 1.271176 9.389660 8.402400 3.834035 3.795533 2.823764 1.426559 3.654071 9.385721 2.591391 4.258852 1.475438 2.479058 4.579378 4.435034 5.936377 0.000000 1.864310 7.126462 2.841013 2.823310 4.230185 5.550831 6.859423 7.577078 8.641785 2.917990 5.168594 5.113873 5.824489 5.915150 2.813776 2.418267 2.413501 6.778325 0.000000 2.823241 5.922505 4.074084 3.075836 3.773161 5.200255 6.148841 6.496723 7.755267 3.778932 4.348241 4.882810 4.925321 5.237398 2.466966 1.407882 2.830017 5.678656 1.403759 0.000000 2.820883 7.378509 3.140101 4.095307 3.752928 4.987515 6.704681 7.755904 8.733203 3.608094 4.992847 4.365012 5.737193 5.658787 2.470396 2.836829 1.404272 6.916597 1.405989 2.464563 0.000000 9.115290 3.541609 9.791732 9.032592 5.011187 3.684106 1.407874 1.323235 1.383177 10.409426 4.285233 4.846825 2.766395 2.419823 5.630927 5.609609 6.735065 2.381409 7.587135 6.671993 7.640666 0.000000 6.682456 2.653435 7.759179 6.945810 2.148754 3.880477 4.502872 4.104579 6.109896 7.240388 1.100397 3.389947 2.164343 3.338126 2.684051 2.607631 4.069186 2.747573 4.943860 3.935613 5.029358 4.749372 0.000000 7.889639 3.128536 8.753040 8.379550 2.112623 3.449539 4.381729 4.335893 6.184086 8.410999 1.107653 2.734795 2.171145 3.131987 3.351143 3.920715 4.504507 3.024571 6.052149 5.305619 5.752134 4.818402 1.755683 0.000000 7.917866 5.032022 8.340206 8.707218 2.097817 2.112314 4.046174 5.233873 6.293978 8.631322 2.583397 1.103098 3.004145 2.818331 3.372096 4.552907 3.916900 4.358242 6.084956 5.801822 5.313345 5.080873 3.631977 2.434458 0.000000 6.670412 6.091867 6.846420 7.633710 2.148635 2.111377 4.498667 6.088809 6.866910 7.482887 3.394523 1.098056 3.844941 3.337644 2.709836 4.071760 2.646885 5.319535 4.949908 5.026894 3.954857 5.736659 4.264203 3.695305 1.789044 0.000000 6.911624 5.607888 7.087867 7.492661 3.052011 1.025983 2.675164 4.762903 4.933483 8.179814 3.738487 2.149375 3.248253 2.082004 3.405011 4.223456 3.739978 4.506896 5.317272 5.128814 4.731227 4.033766 4.586829 4.384995 2.950518 2.329427 0.000000 4.977339 3.769957 6.154045 5.024520 2.752601 4.214704 4.736865 4.594005 6.233128 5.794589 2.609930 4.016720 3.076662 3.786407 2.196466 1.092685 3.454844 3.622380 3.402281 2.154981 3.928874 5.023930 2.025946 3.613674 4.722463 4.618111 4.504707 0.000000 4.974885 6.969980 5.105893 6.189296 2.694492 3.784466 5.981320 7.308792 8.269955 5.566747 4.173208 2.787024 5.001394 4.784936 2.195735 3.453092 1.094508 6.402901 3.401092 3.923643 2.154070 7.107588 4.616357 4.649147 3.565601 2.094394 3.725540 4.372511 0.000000 8.864401 5.092340 9.205744 9.072134 4.742273 2.565602 1.022070 3.312767 2.585574 10.246290 4.604709 4.017475 3.314490 2.097057 5.361033 5.762850 6.100743 3.823983 7.328784 6.770030 7.054415 2.124392 5.390325 5.123186 4.333678 4.624888 2.598145 5.563986 6.224880 0.000000 2.937011 6.092105 4.381484 2.597673 4.670274 6.012321 6.629888 6.691925 7.965071 3.873338 5.003023 5.824375 5.452469 5.856814 3.464027 2.183789 3.924341 5.961621 2.172594 1.094917 3.449399 6.962081 4.426278 5.978530 6.720453 6.053087 5.937634 2.493229 5.018117 7.303860 0.000000 2.935257 8.440606 2.718394 4.435686 4.640178 5.697988 7.534548 8.750212 9.600540 3.560271 5.967959 5.052858 6.711871 6.521802 3.467581 3.931123 2.181830 7.942862 2.176053 3.450076 1.094450 8.551674 6.067104 6.661508 5.967662 4.441173 5.341679 5.022966 2.494680 7.781380 4.342626 0.000000 10.657341 4.759387 11.350149 10.346857 7.029680 5.659099 3.276829 2.495860 1.017916 12.035623 6.210775 6.880528 4.712667 4.455704 7.571947 7.370573 8.678133 3.918366 9.283693 8.299340 9.478021 2.043327 6.531948 6.689317 7.073580 7.744977 5.886570 6.684015 9.099176 3.589366 8.404348 10.386241 0.000000 10.144577 5.602820 10.603347 9.980478 6.716918 4.885876 2.608925 3.268843 1.016857 11.646753 6.247751 6.294065 4.752663 4.001133 7.184588 7.176715 8.072546 4.489741 8.805658 8.038001 8.843167 2.118718 6.761019 6.813124 6.602586 6.982026 4.866921 6.723227 8.391585 2.451942 8.277965 9.635746 1.757671 0.000000 2.364411 10.485812 2.656144 3.387903 7.595290 9.102198 10.538945 11.181113 12.274279 1.034555 8.564425 8.468043 9.422529 9.579077 6.249147 5.895434 5.482021 10.323128 3.685893 4.699350 4.176843 11.252411 8.193910 9.292935 9.344381 8.081336 8.814514 6.759116 6.091977 10.965900 4.818616 3.865982 12.881123 12.404411 0.000000 2.389896 9.477675 3.554568 2.777996 7.187001 8.894208 10.086885 10.369699 11.662835 1.034103 7.899800 8.286265 8.764799 9.131168 5.862494 5.186476 5.480634 9.475958 3.430142 3.955529 4.345449 10.615529 7.338436 8.643960 9.128611 8.119859 8.736506 5.853808 6.291131 10.651075 3.792640 4.467347 12.163256 11.908227 1.723561 0.000000 C12H14N6O3S 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 0 308.2317999999998 AuxInfo=1/0/N:16,17,20,21,11,12,15,19,13,14,18,22,9,10,6,7,8,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.1,20.1,21.1/rA:36SO1O1O1NNNN2NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s5;s5s6;s11;s6s7s13;s5;s15;s15;s2s8s13;s1;s16s19;s17s19;s7s8s9;s11;s11;s12;s12;s6;s16;s17;s7;s20;s21;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5259828 0.1105286 0.1069960 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= 13530 NPrTT= 69138 LenC2= 11208 LenP2D= 35371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1415.65012173959 -1414.51743416870 1.132687570896 -1413.90224554881 0.615188619883 -1415.97206282393 -2.069817275114 -1416.21122015763 -0.239157333699 -1416.32954218318 -0.118322025556 -1416.39825163930 -0.068709456121 -1416.40192748405 -0.003675844751 -1416.40440278825 -0.002475304193 -1416.40477265245 -0.000369864202 -1416.40482718321 -0.000054530764 -1416.40484922657 -0.000022043356 -1416.40485133590 -0.000002109331 -1416.40506970080 -0.000218364901 -1416.40506950104 0.000000199760 -1416.40507026740 -0.000000766361 -1416.40507056962 -0.000000302217 -1416.40507061052 -0.000000040900 -1416.40507061254 -0.000000002020 -1416.40507061297 -0.000000000429 -1416.40507061304 -0.000000000074 -1416.40507061304 -0.000000000003 -1416.40507061306 -0.000000000016 -1416.40507061 23 1.410730329630e+03 -7.110923823709e+03 2.389534570776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587846. 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= 32896 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= 1.44D-14 1.00D-09 XBig12= 5.09D+02 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.54D+02 3.34D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.41D+00 1.45D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.30D-03 3.03D-03. 96 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.44D-07 3.08D-05. 18 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.08D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.06D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.399 -6.528 182.491 3.637 -13.426 186.313 429.203 -14.226 400.604 37.902 -70.726 474.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3286S 2018-02-17T01:03:30.000+01:00 -88.30591 -18.76353 -18.76275 -18.71844 -14.07968 -14.05238 -14.04366 -14.04349 -14.02805 -13.98941 -10.04052 -10.01418 -9.99704 -9.98975 -9.97535 -9.95463 -9.95006 -9.93776 -9.93608 -9.93015 -9.92641 -9.92111 -7.89662 -5.91623 -5.91517 -5.91372 -0.97670 -0.96227 -0.92404 -0.91815 -0.87998 -0.87632 -0.84211 -0.81794 -0.81536 -0.80114 -0.74210 -0.71822 -0.70534 -0.66233 -0.65243 -0.62546 -0.60562 -0.58703 -0.57808 -0.55266 -0.54759 -0.53352 -0.50205 -0.49226 -0.48207 -0.47791 -0.47085 -0.46605 -0.45349 -0.44316 -0.43754 -0.43368 -0.42273 -0.41794 -0.40383 -0.39403 -0.38993 -0.38378 -0.37131 -0.36609 -0.35547 -0.33929 -0.33534 -0.32750 -0.32204 -0.28741 -0.27080 -0.26020 -0.25352 -0.25024 -0.24028 -0.23820 -0.23151 -0.22660 -0.22024 -0.20579 -0.19384 -0.18671 -0.08178 -0.07214 -0.06329 -0.05733 -0.04177 -0.01534 0.00439 0.01065 0.01299 0.02767 0.04943 0.05759 0.06255 0.06424 0.07697 0.08381 0.08901 0.09493 0.09758 0.11306 0.11894 0.12439 0.13173 0.13915 0.14936 0.15603 0.16101 0.16373 0.17749 0.18345 0.19292 0.20141 0.20486 0.21442 0.22190 0.23308 0.23923 0.25033 0.25984 0.26242 0.27230 0.27818 0.28954 0.29775 0.30015 0.30286 0.30799 0.31744 0.32997 0.33330 0.33563 0.34499 0.34988 0.35565 0.36099 0.36571 0.37171 0.37852 0.38282 0.39193 0.39756 0.40780 0.41412 0.41590 0.41691 0.42265 0.43241 0.43903 0.44025 0.45034 0.46401 0.48279 0.49429 0.50299 0.50590 0.51754 0.52719 0.53493 0.53609 0.54071 0.55175 0.56576 0.56923 0.58195 0.59006 0.60236 0.61462 0.62925 0.63366 0.63463 0.66464 0.67394 0.68494 0.69595 0.70293 0.71359 0.72137 0.73866 0.75494 0.76729 0.79140 0.79649 0.79725 0.81109 0.81491 0.82906 0.83559 0.85295 0.86225 0.87371 0.88991 0.89283 0.90147 0.90622 0.91269 0.93177 0.93701 0.94163 0.95735 0.96486 0.98402 0.99668 1.02378 1.02946 1.04611 1.05653 1.07397 1.09134 1.10169 1.10865 1.12535 1.15640 1.18259 1.22149 1.25417 1.29097 1.34578 1.35591 1.39900 1.40174 1.42413 1.45863 1.52638 1.54822 1.58966 1.73753 5.04209 5.05839 5.10258 7.36080 22.26916 22.32869 22.41246 22.51146 22.54455 22.55000 22.55818 22.61003 22.61501 22.69719 22.70532 22.75946 31.38174 31.40957 31.45007 31.51821 31.53409 31.54588 41.43108 41.44439 41.58625 191.60155 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 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 0.940465 -0.251617 -0.547798 -0.541452 -0.170847 -0.372193 -0.439265 -0.034845 -0.622917 -0.710465 -0.553325 -0.472480 0.086692 0.285614 0.514422 -0.348147 -0.374537 -0.032778 -0.076717 -0.247160 -0.235155 0.149603 0.273689 0.265203 0.276439 0.239016 0.304679 0.262270 0.232540 0.311425 0.285291 0.276905 0.356266 0.310870 0.336835 0.323475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N N N N N C C C C C C C C C C C C 0.940465 -0.251617 -0.547798 -0.541452 -0.170847 -0.067514 -0.127841 -0.034845 0.044219 -0.050155 -0.014432 0.042975 0.086692 0.285614 0.514422 -0.085877 -0.141997 -0.032778 -0.076717 0.038132 0.041750 0.149603 0.00000 1.32593589e+00 1.73358742e+00 -2.40684055e+00 2.80399029e+02 -6.52795116e+00 1.82491454e+02 3.63650030e+00 -1.34259190e+01 1.86312782e+02 -6.8863 -3.3763 -0.0017 -0.0016 -0.0011 7.9193 14.8732 19.5521 41.0090 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 14.2754 19.5322 40.9866 54.2144 66.7214 92.1540 114.3157 123.8658 175.1892 177.9034 205.5258 218.9333 225.9613 242.5756 257.6015 267.8086 285.4977 298.6340 323.6653 349.5132 367.6925 387.5638 402.9084 414.4916 442.4610 459.6274 469.3410 483.6567 508.0809 514.3674 528.0834 536.4868 548.8955 561.2714 588.0130 609.3378 619.7145 663.3616 671.6721 691.6911 726.0918 746.8042 752.0803 797.6855 797.7939 809.6809 821.1083 843.4255 908.2607 909.6638 928.0035 956.6231 966.8135 973.9514 981.3409 994.0915 1006.6641 1060.0224 1066.8100 1073.5276 1096.0159 1134.6897 1150.6496 1186.9365 1194.5776 1199.8910 1232.7311 1254.8219 1280.9160 1302.2458 1324.3301 1353.1345 1372.1168 1376.0214 1385.4924 1420.9231 1435.2058 1460.4094 1467.2257 1486.9922 1491.4422 1532.3774 1561.0363 1579.9682 1589.1862 1600.6649 1632.4568 1669.9735 2988.4173 3040.4037 3094.3562 3131.6510 3146.5158 3153.1740 3167.1119 3177.6979 3358.0651 3482.0454 3525.9489 3532.0864 3546.4237 3696.7952 7.3307 7.2444 8.4310 3.4939 6.0901 4.9039 6.5399 1.7810 7.5648 3.3748 7.0295 4.9966 5.9011 4.2798 2.9713 1.2462 3.8370 4.3026 3.4775 5.1625 5.0766 4.0541 4.3316 3.1772 3.2691 3.8138 4.2962 3.7957 1.4258 1.6453 3.1209 4.6148 1.2036 4.4896 4.8066 6.7325 7.1490 5.4862 4.6189 7.9405 3.4348 5.5532 5.9264 4.1823 3.1286 2.3548 1.3152 1.7112 4.1067 4.3382 3.0712 1.4044 1.9680 1.3939 4.0960 2.3137 4.0819 2.6498 1.4984 2.1222 3.8909 1.4248 2.9046 2.4764 1.3607 1.5063 2.3879 1.5189 1.5705 1.2884 1.6728 1.4647 2.7654 3.2841 1.5876 3.9797 3.1722 2.4449 1.2390 1.6971 1.4548 1.0871 8.0099 7.3394 1.8069 4.5968 2.2764 6.3762 1.0715 1.0660 1.0910 1.1011 1.0878 1.0895 1.0965 1.0951 1.0414 1.0762 1.0997 1.0766 1.0464 1.1047 0.0009 0.0016 0.0083 0.0061 0.0160 0.0245 0.0504 0.0161 0.1368 0.0629 0.1749 0.1411 0.1775 0.1484 0.1162 0.0527 0.1843 0.2261 0.2146 0.3716 0.4044 0.3588 0.4143 0.3216 0.3771 0.4747 0.5576 0.5231 0.2169 0.2565 0.5128 0.7826 0.2137 0.8333 0.9792 1.4728 1.6176 1.4224 1.2277 2.2383 1.0669 1.8248 1.9750 1.5679 1.1732 0.9095 0.5224 0.7172 1.9960 2.1151 1.5583 0.7572 1.0838 0.7791 2.3241 1.3471 2.4372 1.7543 1.0047 1.4410 2.7538 1.0808 2.2658 2.0556 1.1440 1.2777 2.1379 1.4091 1.5182 1.2873 1.7285 1.5801 3.0676 3.6636 1.7955 4.7341 3.8499 3.0723 1.5715 2.2110 1.9066 1.5040 11.5002 10.7946 2.6886 6.9392 3.5742 10.4769 5.6382 5.8056 6.1545 6.3627 6.3452 6.3821 6.4800 6.5152 6.9190 7.6883 8.0551 7.9136 7.7537 8.8952 1.5495 3.4336 14.1778 0.6614 0.4026 1.4642 0.3730 32.8755 3.0177 8.3936 4.4757 1.2113 5.8331 25.1111 5.6251 54.8260 6.2323 20.3910 19.2370 5.1610 16.5769 26.9578 19.7166 24.0993 43.6802 18.1314 131.5878 36.9329 150.8226 270.6523 127.6213 15.1469 83.4221 17.4274 58.5175 7.5982 1.8724 28.2760 4.3728 13.0622 0.9876 1.5332 48.7632 43.0875 23.1232 178.4807 12.5306 49.5592 43.9530 68.7472 112.0227 1.0911 13.9792 0.9220 8.8057 23.4856 101.7118 61.7065 44.6594 8.2815 24.0093 20.9755 2.3489 71.8345 20.3877 31.1449 36.9641 58.7382 50.9285 1.0540 51.4349 100.0201 44.6921 5.5014 24.6696 1.7089 66.5957 212.5929 88.1440 94.4345 65.7611 18.3586 518.0201 5.4750 106.6957 201.8052 365.3378 355.7315 24.8472 45.8515 5.4875 10.4506 8.8179 1.1592 6.7660 8.6957 24.6958 5.7650 20.7719 23.0624 101.9453 42.8924 16 8 8 8 7 7 7 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 -0.13 0.05 0.03 0.05 -0.01 0.00 -0.14 0.08 0.05 -0.18 0.05 0.04 -0.02 -0.13 -0.06 0.04 -0.06 -0.02 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