Gaussian 09 GINC-KIMIK2073 CBGUSER 000179727 EM64L-G09RevD.01 7-Oct-2017 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 212.1874999999999 0 1 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29416.inp" -scrdir="/scratch/" chk=000179727.chk nprocshared=4 mem=3GB #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 000179727 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 14 15 11 5 8 22 6 11 14 14 29 30 8 9 10 16 11 17 12 18 19 13 20 21 23 24 25 26 27 28 31 32 33 1.7627 1.802 1.2039 1.3783 1.5019 1.0336 1.4128 1.4339 1.4361 1.3029 1.0269 1.0269 1.5537 1.541 1.5416 1.1242 1.5473 1.1279 1.5257 1.111 1.1061 1.526 1.1098 1.1072 1.0973 1.0964 1.0962 1.0957 1.0962 1.0973 1.097 1.1008 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 8 6 6 11 3 4 4 29 8 8 8 9 9 10 3 3 3 7 7 11 7 7 7 12 12 18 7 7 7 13 13 20 2 2 4 9 9 9 23 23 24 10 10 10 26 26 27 1 1 4 1 1 1 31 31 32 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 8 22 22 11 14 14 14 29 30 30 9 10 16 10 16 16 7 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 4 5 5 31 32 33 32 33 33 103.302 116.5524 109.586 111.4005 117.2584 122.3091 119.4739 118.921 109.8166 110.9339 107.9545 110.8859 111.5531 106.339 111.2326 108.5062 108.1159 109.806 111.2431 111.6625 110.2346 108.2265 105.557 112.9934 108.4548 110.6195 109.1857 110.2066 105.049 112.1878 109.3379 110.3669 109.2827 110.2264 105.1936 122.959 123.175 113.6182 111.5674 111.1102 112.1535 107.1603 107.2856 107.3009 112.0184 110.9607 111.4872 107.4617 107.492 107.1833 115.1163 120.2812 124.5087 112.0597 111.592 107.9261 107.8544 108.8674 108.4556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 8 22 5 5 5 22 22 22 11 11 14 14 6 6 14 14 6 6 11 11 3 3 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 9 9 9 16 16 16 3 3 7 7 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 15 15 15 5 5 8 8 8 8 8 8 6 6 6 6 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 5 31 32 33 14 14 7 11 17 7 11 17 29 30 29 30 2 8 2 8 1 5 1 5 1 4 3 11 17 3 11 17 3 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -145.4785 37.8873 64.7121 -56.3632 -175.4321 -34.4256 -162.0706 168.724 46.4201 -71.2267 -64.5246 173.1715 55.5247 125.0175 -115.7293 -66.2556 52.9977 -2.129 -176.57 -171.189 14.37 14.5 -169.0274 -177.0142 -0.5415 -173.3489 10.3498 74.8102 -162.2889 -47.3078 -49.7647 73.1362 -171.8827 -167.4218 -44.5209 70.4602 66.2023 -172.6022 -57.8924 -169.0411 -47.8457 66.8641 -50.2367 70.9588 -174.3314 -161.6903 -40.2849 74.9642 73.9291 -164.6655 -49.4164 -45.1091 76.2963 -168.4546 150.2419 -35.3308 28.1862 -157.3865 -88.4705 85.9568 58.6413 178.1586 -61.7501 -62.1393 57.3779 177.4693 -177.0379 -57.5206 62.5707 -59.53 -179.6312 60.976 179.033 58.9318 -60.461 63.8943 -56.2069 -175.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 198 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= 8515 NPrTT= 41984 LenC2= 7754 LenP2D= 25124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00226 0.00298 0.00313 0.00384 0.00430 0.00511 0.00554 0.01012 0.01207 0.01313 0.01742 0.01868 0.02379 0.02952 0.03235 0.03372 0.03412 0.03606 0.04461 0.04755 0.04817 0.05035 0.05212 0.05374 0.05446 0.05481 0.05590 0.05608 0.07151 0.08532 0.08873 0.09975 0.10389 0.12415 0.12453 0.12576 0.15114 0.15341 0.15570 0.15955 0.16005 0.16007 0.16012 0.16023 0.16051 0.16103 0.16276 0.16500 0.18967 0.19159 0.19836 0.21309 0.22451 0.23050 0.23934 0.24832 0.24981 0.25297 0.26148 0.26770 0.27933 0.28558 0.29360 0.29395 0.30092 0.30333 0.30926 0.31245 0.31851 0.32528 0.32682 0.32916 0.32990 0.33252 0.33671 0.33921 0.33992 0.34009 0.34045 0.34103 0.34267 0.34334 0.34781 0.37266 0.38265 0.40393 0.42721 0.43335 0.43511 0.55072 0.64271 0.98178 RFO step: Lambda=-2.34037399D-07. 1 2 3 0.00233594 0.00000236 0.00000000 0.00000162 0.00000050 0.00000050 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44999 3.56302 2.38726 2.68382 2.80487 1.93350 2.69074 2.66147 2.69790 2.48068 1.94539 1.94624 2.93370 2.94186 2.93751 2.09716 2.90798 2.11679 2.92091 2.08994 2.10007 2.91910 2.08985 2.09269 2.09057 2.08873 2.08966 2.08886 2.08886 2.09098 2.07664 2.07720 2.08122 1.70334 2.05065 1.91591 2.00153 2.09641 2.05385 2.12671 2.00328 1.91394 1.93214 1.94214 1.94989 1.95291 1.83467 1.95309 1.88659 1.88016 1.95282 1.87802 1.93748 1.96066 1.88871 1.84365 2.01333 1.87824 1.91739 1.89277 1.91458 1.83897 1.98384 1.89273 1.91178 1.89368 1.91978 1.85749 2.11404 2.18117 1.98475 1.93676 1.93146 1.96258 1.87963 1.88006 1.86987 1.96061 1.93021 1.93502 1.87223 1.88382 1.87874 2.01021 2.13552 2.13637 1.91580 1.91792 1.83677 1.91459 1.93889 1.93857 -3.13262 -0.04010 1.05469 -1.05233 -3.14077 -0.68281 -3.01134 3.12325 0.96148 -1.04794 -0.86984 -3.03162 1.24214 0.67939 -1.47013 -2.34484 1.78882 0.05559 -3.00392 3.07481 0.01529 0.15905 -2.93345 -2.86302 0.32766 -3.08178 0.00722 1.20261 -2.96594 -0.93739 -1.00279 1.11185 3.14039 -3.03862 -0.92398 1.10456 0.95329 3.06842 -1.22122 -3.12459 -1.00946 0.98408 -1.05704 1.05809 3.05163 -2.94443 -0.83685 1.18361 1.13510 -3.04051 -1.02005 -0.93627 1.17131 -3.09142 2.63934 -0.58800 0.48234 -2.74500 -1.57312 1.48272 0.91684 3.00251 -1.19029 -1.19041 0.89525 2.98564 3.09282 -1.10470 0.98569 -1.14045 3.05153 0.96892 3.03569 0.94448 -1.13812 1.01033 -1.08088 3.11970 -0.00015 -0.00005 -0.00015 0.00008 -0.00006 -0.00001 0.00002 -0.00003 0.00003 0.00007 -0.00004 -0.00006 0.00008 -0.00001 0.00003 -0.00001 -0.00006 0.00002 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 0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00006 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00006 0.00000 0.00035 0.00019 0.00004 0.00035 -0.00002 -0.00005 0.00009 0.00010 0.00009 0.00007 -0.00017 0.00011 -0.00001 -0.00006 0.00007 -0.00005 0.00000 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00006 0.00000 0.00025 0.00031 -0.00013 -0.00026 -0.00023 -0.00015 0.00025 0.00012 -0.00015 0.00002 0.00010 -0.00002 -0.00012 0.00006 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-0.00047 -0.00053 -0.00031 -0.00033 -0.00039 -0.00031 -0.00020 -0.00006 0.00016 -0.00011 0.00001 0.00005 -0.00011 0.00003 0.00005 -0.00006 -0.00010 0.00025 0.00009 0.00005 -0.00003 -0.00020 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00027 -0.00003 -0.00042 -0.00013 -0.00010 0.00000 -0.00006 -0.00031 -0.00002 -0.00020 0.00013 0.00005 0.00002 -0.00015 0.00016 -0.00020 0.00009 0.00001 0.00012 0.00042 -0.00025 -0.00019 -0.00011 0.00004 0.00002 0.00014 -0.00015 0.00005 -0.00013 0.00012 0.00000 -0.00016 -0.00017 0.00017 0.00003 0.00005 -0.00014 0.00008 -0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00003 0.00005 0.00004 0.00000 -0.00009 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00005 -0.00010 -0.00002 0.00006 0.00006 0.00137 0.00090 -0.00135 -0.00132 -0.00137 -0.00065 0.00001 -0.00012 0.00010 -0.00006 -0.00094 -0.00072 -0.00088 -0.00354 -0.00356 -0.00203 -0.00205 -0.00040 -0.00027 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2.66135 2.69788 2.48082 1.94543 1.94623 2.93402 2.94178 2.93767 2.09712 2.90772 2.11684 2.92089 2.08992 2.10005 2.91909 2.08988 2.09268 2.09056 2.08874 2.08968 2.08887 2.08886 2.09100 2.07667 2.07728 2.08120 1.70333 2.05094 1.91536 2.00114 2.09608 2.05370 2.12690 2.00309 1.91376 1.93196 1.94237 1.94992 1.95281 1.83458 1.95321 1.88662 1.88015 1.95256 1.87863 1.93791 1.96026 1.88852 1.84348 2.01336 1.87828 1.91748 1.89262 1.91463 1.83887 1.98389 1.89283 1.91165 1.89368 1.91990 1.85735 2.11403 2.18089 1.98502 1.93675 1.93158 1.96263 1.87964 1.87995 1.86980 1.96053 1.93032 1.93516 1.87219 1.88375 1.87867 2.01038 2.13543 2.13630 1.91598 1.91796 1.83674 1.91442 1.93898 1.93847 -3.13090 -0.03818 1.05497 -1.05199 -3.14032 -0.68283 -3.01049 3.12148 0.95995 -1.04985 -0.87259 -3.03411 1.23927 0.67398 -1.47560 -2.34751 1.78610 0.05518 -3.00413 3.07150 0.01220 0.15785 -2.93485 -2.86139 0.32910 -3.08171 0.00750 1.20241 -2.96582 -0.93784 -1.00310 1.11185 3.13983 -3.03882 -0.92386 1.10412 0.95318 3.06818 -1.22151 -3.12471 -1.00971 0.98378 -1.05707 1.05793 3.05142 -2.94387 -0.83619 1.18408 1.13560 -3.03992 -1.01964 -0.93588 1.17179 -3.09112 2.64248 -0.58507 0.48564 -2.74191 -1.56926 1.48637 0.91910 3.00485 -1.18792 -1.18812 0.89763 2.98804 3.09528 -1.10216 0.98826 -1.14072 3.05129 0.96861 3.03527 0.94409 -1.13859 1.01002 -1.08116 3.11934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000025 0.008778 0.002336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.282483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 14 15 11 5 8 22 6 11 14 14 29 30 8 9 10 16 11 17 12 18 19 13 20 21 23 24 25 26 27 28 31 32 33 1.8257 1.8855 1.2633 1.4202 1.4843 1.0232 1.4239 1.4084 1.4277 1.3127 1.0295 1.0299 1.5524 1.5568 1.5545 1.1098 1.5388 1.1202 1.5457 1.1059 1.1113 1.5447 1.1059 1.1074 1.1063 1.1053 1.1058 1.1054 1.1054 1.1065 1.0989 1.0992 1.1013 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 14 5 5 8 6 6 11 3 4 4 29 8 8 8 9 9 10 3 3 3 7 7 11 7 7 7 12 12 18 7 7 7 13 13 20 2 2 4 9 9 9 23 23 24 10 10 10 26 26 27 1 1 4 1 1 1 31 31 32 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 8 22 22 11 14 14 14 29 30 30 9 10 16 10 16 16 7 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 4 5 5 31 32 33 32 33 33 97.5944 117.4937 109.7736 114.679 120.1152 117.6771 121.8516 114.7796 109.6604 110.7033 111.2765 111.7207 111.8932 105.119 111.9039 108.0935 107.725 111.8882 107.6025 111.0095 112.3375 108.2152 105.6334 115.3552 107.615 109.8581 108.4475 109.6971 105.3655 113.6655 108.4455 109.5367 108.4999 109.9956 106.4265 121.1256 124.9718 113.7179 110.9681 110.6646 112.4476 107.6948 107.7194 107.1354 112.3347 110.5927 110.8686 107.2708 107.935 107.6436 115.1765 122.356 122.405 109.7672 109.8887 105.2393 109.6978 111.0903 111.0718 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 14 14 14 8 22 5 5 5 22 22 22 11 11 14 14 6 6 14 14 6 6 11 11 3 3 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 9 9 9 16 16 16 3 3 7 7 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 15 15 15 5 5 8 8 8 8 8 8 6 6 6 6 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 5 31 32 33 14 14 7 11 17 7 11 17 29 30 29 30 2 8 2 8 1 5 1 5 1 4 3 11 17 3 11 17 3 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -179.4861 -2.2973 60.4292 -60.2942 -179.9531 -39.1221 -172.5373 178.9493 55.0889 -60.0428 -49.8384 -173.6989 71.1695 38.9263 -84.2324 -134.3497 102.4917 3.1852 -172.1122 176.1735 0.8761 9.1128 -168.0744 -164.039 18.7738 -176.5729 0.4134 68.9046 -169.9357 -53.7087 -57.4556 63.7041 179.931 -174.0999 -52.9402 63.2868 54.6195 175.8078 -69.971 -179.0261 -57.8378 56.3835 -60.5641 60.6242 174.8454 -168.7032 -47.9479 67.8158 65.0364 -174.2084 -58.4446 -53.6443 67.111 -177.1252 151.223 -33.6902 27.636 -157.2771 -90.1331 84.9538 52.5311 172.0309 -68.1986 -68.2056 51.2943 171.0648 177.2054 -63.2948 56.4757 -65.3429 174.8396 55.515 173.9324 54.1149 -65.2097 57.8876 -61.93 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.024448 0.000000 3.948394 3.603876 0.000000 2.705208 2.320293 2.791443 0.000000 2.668421 4.082261 1.378289 2.424841 0.000000 2.987119 2.747263 4.177040 1.412797 3.698177 0.000000 5.981459 2.842121 2.500170 3.802421 3.766274 4.950571 0.000000 4.531300 2.425347 1.501857 2.495608 2.450693 3.799554 1.553697 0.000000 6.918399 4.264469 3.134597 5.034847 4.447546 6.287841 1.540993 2.548679 0.000000 6.266262 3.385718 2.889010 4.245162 4.118582 5.269769 1.541632 2.559383 2.544010 0.000000 4.054062 1.203911 2.516701 1.433890 2.885035 2.430572 2.543848 1.547327 3.888874 3.163228 0.000000 7.342827 4.647908 3.952925 5.464054 5.059291 6.664697 2.557224 3.110530 1.525743 3.907065 4.350580 0.000000 7.722404 4.211343 4.398926 5.553246 5.643406 6.417910 2.545974 3.897504 3.177558 1.525964 4.351807 4.455468 0.000000 1.762653 3.590833 2.309554 1.436085 1.302882 2.495430 4.219165 2.785461 5.192278 4.577703 2.478857 5.698203 6.046443 0.000000 1.802013 6.248476 4.317886 4.036091 3.042983 4.482416 6.653172 5.361606 7.449176 6.649554 5.199786 8.095018 8.115842 2.795682 0.000000 6.492093 2.429556 3.434391 4.029375 4.563476 4.963448 1.124232 2.158852 2.176771 2.172174 2.612057 2.722672 2.663745 4.767166 7.375702 0.000000 4.783922 2.903594 2.185974 2.929631 2.865308 4.179273 2.186891 1.127944 2.675845 3.515689 2.145378 2.643789 4.717599 3.180011 5.774164 2.545421 0.000000 7.887532 4.889339 4.043738 5.922042 5.403286 7.111385 2.166336 3.498281 1.111036 2.674004 4.695001 2.162511 2.753846 6.145018 8.341566 2.564093 3.735964 0.000000 6.698704 4.892267 2.809900 5.200615 4.080738 6.548820 2.190558 2.784551 1.106074 2.856890 4.278260 2.171887 3.701094 5.050210 6.997007 3.104303 2.953073 1.759531 0.000000 5.666923 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74099 1.22743 0.97667 1.00854 1.07565 0.80722 1.79160 1.80832 1.79813 0.21169 0.20917 0.21082 0.61734 0.82903 0.69859 0.34828 0.82880 0.57378 1.13245 0.85919 0.97690 0.82860 1.26207 1.13613 1.01052 0.37182 0.24091 0.33137 1.15938 0.83090 0.83962 0.80462 0.86076 1.02286 1.14011 0.08574 0.23411 0.35776 1.15925 0.83100 0.82680 0.70733 0.95552 0.93319 1.16331 0.09376 0.14243 0.40910 1.15974 0.83032 0.88696 0.71814 0.87364 1.08046 0.96283 -0.05718 0.26573 0.27714 1.15943 0.83095 0.85592 0.77691 1.03923 0.98874 1.00269 0.28570 0.32136 0.20787 1.17433 0.81407 0.72255 0.58244 0.83633 0.89121 0.89077 -0.01083 0.02900 0.03924 1.17436 0.81392 0.72634 0.66460 0.88764 0.84629 0.86103 0.07966 0.12648 0.13543 1.17427 0.81419 0.72238 0.62964 0.90925 0.88208 0.87504 0.19497 0.13032 0.09296 1.17427 0.81422 0.72394 0.62345 0.88718 0.91042 0.86867 0.10551 0.16396 0.11301 1.17450 0.81398 0.78992 0.22060 0.84493 0.90424 0.74891 0.04263 0.07843 0.14940 1.17421 0.81434 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0 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052979 0.000000 4.041599 3.604757 0.000000 2.754786 2.327841 2.674400 0.000000 2.760697 4.159809 1.420214 2.402118 0.000000 2.901357 2.780625 4.081149 1.423879 3.653946 0.000000 6.083274 2.939230 2.516188 3.795432 3.831767 5.004457 0.000000 4.575892 2.488451 1.484274 2.468823 2.483220 3.802235 1.552447 0.000000 6.955406 4.424477 3.122065 5.031661 4.432242 6.341987 1.556763 2.573407 0.000000 6.533318 3.315157 3.008549 4.198230 4.332356 5.272536 1.554462 2.574125 2.577862 0.000000 4.080419 1.263285 2.439780 1.408391 2.900166 2.454253 2.567881 1.538835 3.941309 3.109509 0.000000 7.104678 4.963405 3.753007 5.444621 4.776325 6.728510 2.621734 3.082239 1.545679 3.986408 4.451438 0.000000 8.058715 4.318337 4.507580 5.628124 5.863052 6.587682 2.594262 3.956626 3.155072 1.544722 4.437748 4.576190 0.000000 1.825656 3.630460 2.302835 1.427668 1.312722 2.440106 4.269430 2.787756 5.184735 4.744124 2.478707 5.485898 6.273574 0.000000 1.885468 6.409076 4.291248 4.145557 2.880070 4.669424 6.681441 5.235490 7.199260 7.163726 5.255398 7.263116 8.703865 2.792464 0.000000 6.553870 2.608114 3.423059 4.068961 4.601896 5.088250 1.109771 2.130825 2.174444 2.167568 2.687921 2.861151 2.767313 4.804146 7.357753 0.000000 4.668661 2.969595 2.156383 2.894163 2.797185 4.146283 2.179909 1.120155 2.747028 3.527511 2.133492 2.639023 4.760067 3.062975 5.252957 2.461738 0.000000 7.986701 4.978233 4.113724 5.913860 5.473240 7.159591 2.165334 3.507776 1.105948 2.771312 4.716554 2.166587 2.754742 6.190869 8.273878 2.476522 3.736996 0.000000 6.867402 5.039020 2.888366 5.239576 4.170959 6.619121 2.198608 2.904131 1.111307 2.797212 4.354622 2.186787 3.492726 5.140040 6.862679 3.097593 3.209118 1.763366 0.000000 6.111957 2.676500 3.178869 3.645342 4.289701 4.516556 2.174215 2.705120 3.518202 1.105901 2.650018 4.785692 2.166399 4.415317 6.977975 2.526458 3.743818 3.796007 3.778500 0.000000 6.407588 4.081556 2.738568 4.416783 4.034850 5.575791 2.189522 2.880491 2.806319 1.107402 3.594675 4.266686 2.186869 4.664155 6.794265 3.087058 3.873175 3.104259 2.567980 1.772568 0.000000 4.770441 4.473322 1.023165 3.686757 2.011731 5.095957 2.722722 2.125587 2.794444 3.230903 3.372844 3.415228 4.586051 3.160645 4.658982 3.747968 2.584683 3.781333 2.251112 3.691605 2.753084 0.000000 7.392341 4.717430 4.345047 5.544200 5.319058 6.695196 2.842686 3.336332 2.199272 4.290049 4.445352 1.106282 4.749686 5.806315 7.772017 2.638658 2.758357 2.571790 3.112134 4.963557 4.812404 4.223996 0.000000 8.022891 6.051022 4.621420 6.504925 5.622797 7.810832 3.564095 4.131093 2.194684 4.767863 5.540834 1.105307 5.154815 6.445272 8.002742 3.820268 3.701231 2.457171 2.555230 5.673335 4.939203 4.100126 1.785744 0.000000 6.316093 4.966623 3.327725 5.000646 4.090246 6.302717 2.982715 2.862970 2.217478 4.397978 4.244771 1.105802 5.272681 4.827256 6.353267 3.358109 2.185015 3.104210 2.538757 5.072053 4.551595 2.998033 1.786425 1.778968 0.000000 8.658630 5.177308 4.846102 6.359891 6.255955 7.435728 2.925645 4.395687 2.900761 2.214898 5.167459 4.302368 1.105375 6.845729 9.115634 3.197273 5.072127 2.214705 3.132123 3.104879 2.547335 4.692855 4.587451 4.659392 5.113756 0.000000 8.497255 4.879269 5.121377 6.112895 6.408455 6.960762 3.545818 4.749296 4.169967 2.192978 5.046467 5.638285 1.105376 6.775484 9.163936 3.762660 5.659402 3.779969 4.343103 2.473242 2.546850 5.231896 5.850094 6.194189 6.289495 1.780230 0.000000 8.395157 4.095186 5.058195 5.799522 6.374448 6.634978 2.827945 4.205616 3.505401 2.197329 4.496884 4.707768 1.106500 6.628742 9.207590 2.543956 4.876795 3.026002 4.121724 2.550038 3.110364 5.249568 4.620111 5.327583 5.476508 1.788707 1.785393 0.000000 3.671847 2.532559 4.627101 2.018304 4.352148 1.029457 5.118624 4.027323 6.479846 5.521207 2.592558 6.749936 6.716503 3.189542 5.453685 4.980207 4.218318 7.238983 6.916459 4.769003 6.001616 5.630777 6.547681 7.848966 6.386126 7.582032 7.153976 6.594450 0.000000 3.439567 3.055669 4.451964 2.031011 4.124905 1.029904 5.312711 4.282639 6.731424 5.280390 2.898208 7.313465 6.523973 3.010233 5.151631 5.429842 4.829596 7.472461 6.957470 4.386318 5.542156 5.463792 7.319012 8.391566 6.975776 7.447131 6.735603 6.608536 1.699983 0.000000 2.482755 6.536387 4.052630 4.321745 2.747457 4.967095 6.547760 5.224961 7.030946 6.834246 5.349996 7.285529 8.351703 2.956207 1.098912 7.341402 5.431376 8.064425 6.558757 6.680145 6.319023 4.320214 7.904547 7.986849 6.452089 8.733468 8.722497 8.965578 5.853619 5.281066 0.000000 2.484627 6.434379 4.101970 4.327520 2.775646 5.048215 6.407302 4.979026 6.736251 7.088454 5.243343 6.607910 8.604759 2.956826 1.099209 7.075504 4.803217 7.833325 6.411536 7.046015 6.749106 4.327008 7.133214 7.276002 5.624441 8.916891 9.175814 9.085722 5.713057 5.672877 1.797264 0.000000 2.420652 7.316442 5.388753 5.017993 3.974171 5.318171 7.762005 6.295326 8.288747 8.235814 6.215345 8.299247 9.778214 3.753396 1.101332 8.406179 6.270376 9.367740 7.953137 8.003378 7.866537 5.753578 8.782078 9.022144 7.356694 10.208860 10.214135 10.269761 6.078055 5.770913 1.814261 1.814304 0.000000 0.8895253 0.2961118 0.2549087 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= 189 189 189 189 189 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 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 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= 8515 NPrTT= 41984 LenC2= 7753 LenP2D= 25036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.27D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.64621398252 -1044.44850094817 0.197713034354 -1044.90985216384 -0.461351215673 -1044.99046295323 -0.080610789385 -1045.03674243760 -0.046279484377 -1045.03963756601 -0.002895128410 -1045.03990993012 -0.000272364104 -1045.03995973692 -0.000049806803 -1045.03997462065 -0.000014883730 -1045.04020066002 -0.000226039369 -1045.04020026855 0.000000391465 -1045.04020091207 -0.000000643518 -1045.04020100372 -0.000000091650 -1045.04020105109 -0.000000047365 -1045.04020105293 -0.000000001844 -1045.04020105302 -0.000000000090 -1045.04020105304 -0.000000000020 -1045.04020105303 0.000000000010 -1045.04020105 18 1.041497571805e+03 -4.821719303823e+03 1.551391524069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24900027e-01 9.90267982e-01 5.47849384e-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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029973398 -0.014180745 -0.024253079 -0.034470487 -0.058887129 -0.020253126 -0.020246532 0.001179529 -0.014336436 -0.014142500 0.001596315 0.009452384 0.017501984 0.007471338 0.009077220 0.010191725 -0.001178785 -0.002246227 0.001270825 -0.004247774 -0.004854597 -0.007383182 0.001217127 0.000201305 -0.006409490 -0.002240031 0.002872653 0.007928564 -0.003077802 0.002785202 0.039026517 0.055756775 0.016660659 -0.003972168 0.004497219 -0.003697563 -0.002500644 -0.003521314 0.002799045 -0.018924853 0.003907074 -0.004939717 0.001093093 0.018509050 0.025621945 0.003738863 0.006828914 0.005227862 0.002868977 -0.002333926 0.005921823 0.002295875 0.000731154 -0.001615450 0.001652925 0.002339572 0.001639717 -0.001612751 0.000278607 -0.000369508 -0.000208293 0.000913964 -0.000982540 0.002345772 -0.006117364 0.004372397 -0.001914055 -0.004933237 -0.002013367 -0.003028587 0.005290673 -0.001068017 0.004662621 0.002148686 -0.002983890 -0.005266101 0.003850657 -0.000183124 -0.000900814 -0.001582607 0.006025790 0.000139724 -0.004131298 -0.004017273 -0.001462255 -0.001644572 -0.006738679 -0.002613824 -0.003530220 0.005167236 -0.001152417 -0.003258607 0.001557982 -0.000883533 -0.000374002 -0.002381137 0.002401624 -0.001277240 -0.002449489 0.058887129 0.012475912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.06515128719 -1045.06518534386 -0.000034056679 -1045.06518346815 0.000001875716 -1045.06518583494 -0.000002366792 -1045.06518591242 -0.000000077479 -1045.06518592934 -0.000000016917 -1045.06518592980 -0.000000000462 -1045.06518592994 -0.000000000139 -1045.06518592995 -0.000000000019 -1045.06518592996 -0.000000000009 -1045.06518593 10 1.040879148407e+03 -4.802599452837e+03 1.542277195372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095058 -18.757661 -14.084579 -14.036434 -14.033186 -14.024344 -10.016212 -9.987465 -9.953485 -9.913501 -9.909889 -9.901433 -9.891001 -9.887203 -9.879747 -7.695446 -5.719023 -5.713574 -5.704456 -0.985349 -0.935472 -0.906148 -0.791555 -0.763165 -0.733723 -0.703853 -0.677645 -0.651318 -0.626736 -0.597395 -0.562610 -0.549489 -0.520349 -0.501502 -0.487465 -0.482294 -0.455098 -0.442380 -0.416153 -0.397853 -0.392712 -0.387686 -0.378432 -0.374551 -0.362198 -0.357343 -0.350055 -0.341877 -0.338317 -0.329435 -0.314614 -0.302085 -0.297170 -0.289759 -0.283242 -0.275014 -0.263761 -0.251130 -0.226349 -0.219991 -0.210971 -0.165727 -0.060639 -0.001174 0.002960 0.018090 0.048382 0.057190 0.080291 0.087556 0.093944 0.102506 0.113966 0.119247 0.127491 0.130434 0.134026 0.139383 0.143777 0.150478 0.156580 0.162418 0.168189 0.172341 0.184343 0.185905 0.191182 0.194438 0.201626 0.208125 0.220623 0.225149 0.235836 0.243590 0.252319 0.257270 0.261524 0.268221 0.273885 0.286571 0.297957 0.305339 0.309020 0.320564 0.330174 0.339080 0.342919 0.355763 0.366221 0.374039 0.395103 0.400379 0.418034 0.428148 0.438103 0.445816 0.454321 0.470964 0.477397 0.483800 0.492200 0.516576 0.520443 0.537598 0.540405 0.551053 0.560060 0.576585 0.591253 0.602826 0.617472 0.647539 0.655419 0.685434 0.702521 0.742792 0.760958 0.781757 0.793948 0.823094 0.840212 0.870540 0.876707 0.886238 0.892593 0.908632 0.913062 0.936878 0.962152 0.980946 1.002405 1.007691 1.035283 1.047783 1.071261 1.079471 1.084681 1.089453 1.094712 1.106930 1.120775 1.138298 1.151827 1.181938 1.212101 1.239796 1.261185 1.306442 1.364115 1.371289 1.407627 1.416221 1.453415 1.566096 1.701581 5.128795 5.138261 5.213104 7.423318 22.401584 22.446763 22.522575 22.558287 22.582289 22.632057 22.657054 22.680080 22.682869 31.394156 31.449270 31.483697 31.538118 41.551164 191.676038 121.096205 29.117313 22.045956 22.049713 22.048112 22.047241 15.955894 15.956583 15.956755 15.956263 15.958337 15.958115 15.957460 15.957977 15.957507 18.393607 17.453470 17.461766 17.474204 2.178303 2.276911 2.098060 1.866530 1.924344 1.611254 1.874120 1.358522 1.661528 1.648476 1.511725 1.881004 1.369945 1.464486 1.597243 1.602525 1.351321 1.579009 1.257324 1.136313 1.156298 1.308506 1.047528 1.330325 1.517538 1.394947 1.399696 1.547557 1.117408 1.523216 1.198194 1.192363 1.172928 1.846541 1.299578 1.285520 1.267279 1.860884 1.820439 2.324683 1.941447 1.920724 1.914550 2.153105 2.072180 2.183325 2.206571 2.094438 1.445846 1.136689 1.877754 1.363498 1.636916 1.281601 1.218744 1.211048 1.325353 1.452179 1.283843 1.567210 1.289902 1.107733 0.998117 0.953709 1.374815 1.360168 1.404963 1.232059 1.412436 1.807305 1.396546 1.330904 1.399125 1.742891 1.727428 1.330871 1.570971 1.414463 1.559298 1.376826 1.497735 1.741260 1.891345 1.620895 1.895768 1.524565 1.943678 1.466382 1.597330 2.508106 1.807197 1.911440 2.054069 1.838278 2.374820 2.048336 2.159919 2.546304 2.438931 2.767287 2.845406 2.313607 2.220312 2.119834 2.002531 2.066965 2.709484 2.177828 1.833459 1.999922 2.317149 2.058018 2.338734 2.151864 2.391756 2.488577 2.271293 2.433743 2.513187 2.390846 2.556777 2.618371 2.901883 2.865899 2.957684 2.921851 3.089079 3.125325 3.048723 2.838848 2.863071 2.919159 2.861954 2.905247 2.693262 2.836942 2.635098 2.572386 2.717777 2.735761 2.763157 2.698499 2.828920 2.863283 2.695630 2.702149 2.731397 2.924403 2.898910 3.494265 2.886442 3.832924 3.571012 3.184646 3.673579 5.195098 13.839128 13.880736 13.877484 29.765747 57.406321 57.407285 57.410586 57.393486 57.406183 57.399901 57.389333 57.387321 57.375531 80.089490 80.067164 80.078415 80.049404 105.843010 495.230574 1.040879148407D+03 PT5060.800S Sat Oct 7 09:04:57 2017 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.237931 -0.149956 -0.335877 -0.221684 0.002215 -0.468811 0.030907 -0.315743 -0.425104 -0.384638 0.232454 -0.714424 -0.722350 -0.219103 -0.849506 0.219320 0.245748 0.214830 0.182336 0.218782 0.201511 0.292142 0.226093 0.222078 0.214015 0.207429 0.220594 0.225429 0.299728 0.297382 0.268590 0.293008 0.254675 0.00000 -14.02434 -10.01621 -9.98747 -9.95348 -9.91350 -9.90989 -9.90143 -9.89100 -9.88720 -9.87975 -7.69545 -5.71902 -5.71357 -5.70446 -0.98535 -0.93547 -0.90615 -0.79156 -0.76316 -0.73372 -0.70385 -0.67764 -0.65132 -0.62674 -0.59739 -0.56261 -0.54949 -0.52035 -0.50150 -0.48746 -0.48229 -0.45510 -0.44238 -0.41615 -0.39785 -0.39271 -0.38769 -0.37843 -0.37455 -0.36220 -0.35734 -0.35006 -0.34188 -0.33832 -0.32943 -0.31461 -0.30209 -0.29717 -0.28976 -0.28324 -0.27501 -0.26376 -0.25113 -0.22635 -0.21999 -0.21097 -0.16573 -0.06064 -0.00117 0.00296 0.01809 0.04838 0.05719 0.08029 0.08756 0.09394 0.10251 0.11397 0.11925 0.12749 0.13043 0.13403 0.13938 0.14378 0.15048 0.15658 0.16242 0.16819 0.17234 0.18434 0.18591 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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 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 N 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74109 1.22728 0.97865 1.00701 1.09742 0.82393 1.78977 1.79541 1.80880 0.21232 0.21117 0.20952 0.58731 0.66348 0.82907 0.37450 0.49135 0.87136 1.13253 0.85916 0.97394 0.85999 1.25197 1.09787 1.02463 0.41527 0.26889 0.35937 1.15934 0.83099 0.83219 0.79954 0.85060 1.07166 1.10841 0.10796 0.31175 0.31849 1.15923 0.83101 0.82861 0.69791 0.95712 0.93700 1.16571 0.08947 0.11398 0.40073 1.15986 0.83020 0.89090 0.77242 0.83793 1.08368 0.95530 -0.06443 0.26898 0.28847 1.15941 0.83102 0.85029 0.78597 1.15010 0.90345 0.97968 0.46895 0.17975 0.19402 1.17434 0.81407 0.72285 0.59214 0.82737 0.88187 0.90328 -0.00987 0.01176 0.08815 1.17434 0.81395 0.72787 0.65233 0.89401 0.85535 0.85429 0.07985 0.10345 0.09446 1.17429 0.81422 0.72114 0.63654 0.91185 0.86655 0.87683 0.19851 0.10002 0.11285 1.17428 0.81423 0.72293 0.62879 0.87498 0.90958 0.87463 0.08226 0.17264 0.13407 1.17456 0.81396 0.79130 0.22638 0.83298 0.89545 0.74492 0.05888 0.09512 0.17187 1.17424 0.81436 0.72316 0.69589 0.91690 0.90660 0.88124 0.23031 0.21303 0.16180 1.17425 0.81436 0.72348 0.69431 0.87158 0.91210 0.91934 0.14679 0.22249 0.23833 1.17436 0.81437 0.76734 0.43805 0.87715 0.81660 0.86793 0.02026 0.16492 0.21780 1.17428 0.81432 0.72666 0.81403 0.94590 0.80568 0.93918 0.21240 0.15063 0.24519 0.51116 0.27224 0.51122 0.22734 0.51507 0.26356 0.51494 0.30186 0.51468 0.25700 0.51333 0.28237 0.50136 0.20276 0.50986 0.27021 0.51028 0.26887 0.51323 0.26664 0.51304 0.27534 0.51074 0.27064 0.51019 0.27347 0.49299 0.18702 0.49524 0.19121 0.50542 0.21465 0.50580 0.21965 0.50635 0.25545 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.280566 -0.243628 -0.390931 -0.180772 -0.023319 -0.502656 -0.005982 -0.249886 -0.412799 -0.388392 0.194586 -0.717532 -0.717019 -0.158785 -0.828269 0.216598 0.261446 0.221367 0.183192 0.228327 0.204305 0.295873 0.219930 0.220854 0.220131 0.211618 0.218613 0.216340 0.319983 0.313557 0.279933 0.274551 0.238199 0.00000 -3.72832166e-01 6.16323597e-01 8.95037344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9476 1.5665 0.2275 1.8449 -97.4854 -94.8243 -99.7962 -3.3352 0.6082 -1.5088 -0.1168 2.5443 -2.4276 -3.3352 0.6082 -1.5088 -77.4283 -6.4566 -44.3350 1.7253 25.8234 -2.4708 -23.9597 -1.9768 -4.0937 6.7949 -4298.3784 -1162.2832 -534.9926 84.0557 25.3781 -129.9856 -13.2019 -58.6268 7.0452 -855.8326 -817.4850 -281.7747 22.2173 -26.3676 -24.5419 0 -1045.0651859 3.247E-9 4.941E-5 -0.086837,1.8916613,-1.8048243,-2.4796308,0.452149,-1.1217571 C01 [X(C9H18N4O1S1)] -0.3728322 0.6163236 0.0895037 @ -0.000126683 0.000049343 0.000015111 0.000046833 0.000147862 0.000030312 -0.000133565 -0.000086397 -0.000035094 -0.000070274 -0.000005085 0.000074021 0.000054007 0.000112708 0.000049865 -0.000044140 -0.000092121 -0.000026028 -0.000075883 -0.000031418 0.000020439 0.000170185 0.000033284 0.000078615 0.000028233 -0.000024086 -0.000011337 -0.000011926 -0.000011906 0.000029103 -0.000034606 -0.000100229 -0.000085206 -0.000020186 -0.000014788 0.000009751 0.000028897 -0.000021890 0.000000318 0.000201575 -0.000016788 -0.000033588 -0.000001431 -0.000051289 -0.000006763 0.000008590 0.000016267 -0.000005097 -0.000038274 -0.000025123 -0.000046774 0.000002864 -0.000001132 -0.000003118 -0.000035180 -0.000001782 -0.000003903 -0.000005612 -0.000002392 0.000005761 0.000013254 0.000006623 -0.000015225 0.000024048 0.000014075 -0.000026127 -0.000006857 -0.000006432 0.000000887 0.000004175 0.000002658 -0.000005658 0.000004294 -0.000012175 -0.000013485 -0.000002163 -0.000012263 0.000003348 -0.000005370 -0.000006941 0.000000421 -0.000002696 -0.000013473 0.000001993 0.000036943 0.000025856 0.000028131 0.000033413 0.000073748 -0.000014921 -0.000020362 0.000017492 -0.000003234 -0.000014314 0.000029944 -0.000002829 -0.000007785 0.000007852 -0.000009687 212.1874999999999 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000179727 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31952.inp" -scrdir="/scratch/" chk=000179727-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 000179727 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000060 0.086005 0.030040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.028425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.3779218618 194 444 194 62 62 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 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052979 0.000000 4.041598 3.604758 0.000000 2.754786 2.327841 2.674400 0.000000 2.760697 4.159808 1.420214 2.402117 0.000000 2.901357 2.780624 4.081149 1.423880 3.653946 0.000000 6.083274 2.939230 2.516188 3.795431 3.831766 5.004457 0.000000 4.575891 2.488451 1.484274 2.468823 2.483220 3.802235 1.552447 0.000000 6.955405 4.424478 3.122065 5.031661 4.432241 6.341987 1.556763 2.573407 0.000000 6.533317 3.315158 3.008550 4.198230 4.332356 5.272537 1.554462 2.574125 2.577861 0.000000 4.080419 1.263285 2.439781 1.408391 2.900166 2.454253 2.567880 1.538835 3.941308 3.109509 0.000000 7.104679 4.963405 3.753008 5.444621 4.776326 6.728510 2.621734 3.082239 1.545680 3.986408 4.451439 0.000000 8.058714 4.318338 4.507580 5.628124 5.863051 6.587682 2.594261 3.956626 3.155072 1.544721 4.437747 4.576190 0.000000 1.825655 3.630460 2.302835 1.427668 1.312722 2.440106 4.269430 2.787756 5.184735 4.744125 2.478708 5.485899 6.273574 0.000000 1.885469 6.409076 4.291248 4.145557 2.880070 4.669424 6.681441 5.235490 7.199260 7.163726 5.255399 7.263116 8.703864 2.792464 0.000000 6.553870 2.608115 3.423059 4.068961 4.601896 5.088249 1.109770 2.130824 2.174444 2.167568 2.687921 2.861151 2.767313 4.804146 7.357753 0.000000 4.668661 2.969594 2.156383 2.894163 2.797185 4.146283 2.179910 1.120155 2.747028 3.527511 2.133492 2.639023 4.760067 3.062976 5.252957 2.461738 0.000000 7.986701 4.978233 4.113725 5.913860 5.473241 7.159591 2.165334 3.507776 1.105948 2.771311 4.716554 2.166587 2.754742 6.190869 8.273878 2.476522 3.736996 0.000000 6.867402 5.039020 2.888366 5.239576 4.170959 6.619121 2.198609 2.904132 1.111307 2.797211 4.354621 2.186788 3.492725 5.140040 6.862679 3.097592 3.209119 1.763366 0.000000 6.111957 2.676500 3.178870 3.645342 4.289701 4.516556 2.174215 2.705120 3.518201 1.105902 2.650018 4.785692 2.166399 4.415317 6.977976 2.526458 3.743818 3.796007 3.778500 0.000000 6.407588 4.081556 2.738568 4.416783 4.034850 5.575791 2.189522 2.880491 2.806318 1.107402 3.594675 4.266686 2.186868 4.664156 6.794266 3.087057 3.873176 3.104258 2.567980 1.772568 0.000000 4.770441 4.473322 1.023164 3.686756 2.011730 5.095957 2.722722 2.125587 2.794443 3.230903 3.372844 3.415229 4.586051 3.160644 4.658981 3.747968 2.584683 3.781333 2.251113 3.691605 2.753084 0.000000 7.392340 4.717430 4.345046 5.544199 5.319058 6.695196 2.842686 3.336332 2.199272 4.290048 4.445351 1.106282 4.749686 5.806315 7.772017 2.638658 2.758357 2.571790 3.112134 4.963556 4.812403 4.223996 0.000000 8.022891 6.051022 4.621420 6.504925 5.622797 7.810832 3.564096 4.131094 2.194684 4.767863 5.540834 1.105307 5.154815 6.445272 8.002742 3.820268 3.701232 2.457171 2.555230 5.673335 4.939202 4.100126 1.785745 0.000000 6.316093 4.966623 3.327724 5.000645 4.090246 6.302716 2.982715 2.862969 2.217478 4.397978 4.244771 1.105803 5.272681 4.827256 6.353267 3.358109 2.185015 3.104210 2.538757 5.072052 4.551594 2.998033 1.786425 1.778968 0.000000 8.658629 5.177309 4.846102 6.359891 6.255955 7.435728 2.925645 4.395687 2.900761 2.214897 5.167458 4.302368 1.105375 6.845729 9.115634 3.197272 5.072127 2.214705 3.132122 3.104879 2.547334 4.692854 4.587450 4.659391 5.113756 0.000000 8.497255 4.879270 5.121377 6.112895 6.408455 6.960762 3.545818 4.749296 4.169967 2.192978 5.046467 5.638285 1.105376 6.775484 9.163936 3.762660 5.659402 3.779969 4.343102 2.473242 2.546850 5.231896 5.850094 6.194189 6.289495 1.780230 0.000000 8.395157 4.095187 5.058195 5.799523 6.374449 6.634978 2.827945 4.205616 3.505401 2.197329 4.496884 4.707768 1.106501 6.628743 9.207591 2.543957 4.876796 3.026002 4.121724 2.550038 3.110364 5.249568 4.620112 5.327583 5.476509 1.788707 1.785393 0.000000 3.671847 2.532559 4.627101 2.018304 4.352148 1.029456 5.118624 4.027322 6.479846 5.521207 2.592558 6.749936 6.716502 3.189543 5.453685 4.980207 4.218317 7.238982 6.916459 4.769003 6.001617 5.630776 6.547680 7.848965 6.386125 7.582032 7.153976 6.594450 0.000000 3.439566 3.055669 4.451965 2.031011 4.124905 1.029904 5.312711 4.282640 6.731423 5.280391 2.898209 7.313466 6.523972 3.010233 5.151631 5.429842 4.829596 7.472461 6.957471 4.386319 5.542156 5.463792 7.319011 8.391566 6.975776 7.447131 6.735604 6.608537 1.699983 0.000000 2.482755 6.536387 4.052630 4.321745 2.747457 4.967095 6.547760 5.224962 7.030945 6.834246 5.349996 7.285530 8.351703 2.956206 1.098912 7.341402 5.431376 8.064426 6.558758 6.680145 6.319023 4.320214 7.904547 7.986849 6.452088 8.733467 8.722497 8.965579 5.853619 5.281066 0.000000 2.484628 6.434380 4.101970 4.327521 2.775646 5.048216 6.407303 4.979027 6.736251 7.088454 5.243344 6.607911 8.604759 2.956827 1.099208 7.075504 4.803217 7.833325 6.411537 7.046016 6.749106 4.327008 7.133215 7.276003 5.624441 8.916891 9.175815 9.085723 5.713058 5.672877 1.797264 0.000000 2.420653 7.316442 5.388753 5.017993 3.974171 5.318172 7.762005 6.295326 8.288747 8.235815 6.215345 8.299248 9.778214 3.753396 1.101332 8.406179 6.270376 9.367740 7.953138 8.003378 7.866537 5.753578 8.782077 9.022144 7.356694 10.208859 10.214135 10.269762 6.078056 5.770913 1.814261 1.814303 0.000000 C9H18N4OS 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 0 212.1874999999999 AuxInfo=1/0/N:12,13,15,9,10,7,8,11,14,6,3,5,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,12.2,14.1/rA:33SO1NNN2NCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s2s4s8;s9;s10;s1s4s5;s1;s7;s8;s9;s9;s10;s10;s3;s12;s12;s12;s13;s13;s13;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8895252 0.2961118 0.2549087 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= 8515 NPrTT= 41984 LenC2= 7753 LenP2D= 25036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.27D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.68474325711 -1044.45562575758 0.229117499530 -1044.92399896611 -0.468373208532 -1045.00643005144 -0.082431085335 -1045.05525282427 -0.048822772822 -1045.06286749145 -0.007614667183 -1045.06482828037 -0.001960788925 -1045.06491441900 -0.000086138629 -1045.06492706031 -0.000012641308 -1045.06514656759 -0.000219507277 -1045.06514631842 0.000000249169 -1045.06514680198 -0.000000483561 -1045.06514695860 -0.000000156619 -1045.06514701093 -0.000000052331 -1045.06514701364 -0.000000002708 -1045.06514701369 -0.000000000051 -1045.06514701373 -0.000000000039 -1045.06514701 17 1.040879259884e+03 -4.802599428278e+03 1.542277099518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 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= 8.18D-15 1.00D-09 XBig12= 2.79D+02 7.84D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.18D-15 1.00D-09 XBig12= 1.42D+02 2.52D+00. 99 vectors produced by pass 2 Test12= 8.18D-15 1.00D-09 XBig12= 4.73D-01 8.16D-02. 99 vectors produced by pass 3 Test12= 8.18D-15 1.00D-09 XBig12= 1.81D-04 1.26D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.00D-09 XBig12= 2.68D-08 3.39D-05. 5 vectors produced by pass 5 Test12= 8.18D-15 1.00D-09 XBig12= 3.65D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.00D-09 XBig12= 8.84D-16 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.063 -5.314 146.053 -2.835 8.934 106.899 313.410 -2.021 275.774 -3.203 47.796 186.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942S Sat Oct 7 09:13:37 2017 -88.09506 -18.75766 -14.08459 -14.03643 -14.03318 -14.02434 -10.01622 -9.98747 -9.95348 -9.91350 -9.90988 -9.90143 -9.89100 -9.88721 -9.87975 -7.69545 -5.71903 -5.71358 -5.70446 -0.98535 -0.93547 -0.90615 -0.79156 -0.76317 -0.73372 -0.70385 -0.67764 -0.65132 -0.62674 -0.59740 -0.56261 -0.54949 -0.52035 -0.50150 -0.48747 -0.48230 -0.45510 -0.44238 -0.41615 -0.39786 -0.39271 -0.38769 -0.37843 -0.37455 -0.36220 -0.35734 -0.35006 -0.34188 -0.33832 -0.32943 -0.31461 -0.30209 -0.29717 -0.28976 -0.28324 -0.27501 -0.26376 -0.25113 -0.22635 -0.21999 -0.21097 -0.16573 -0.06064 -0.00118 0.00296 0.01809 0.04838 0.05719 0.08029 0.08755 0.09394 0.10251 0.11397 0.11924 0.12749 0.13043 0.13403 0.13939 0.14378 0.15048 0.15658 0.16242 0.16819 0.17234 0.18435 0.18590 0.19119 0.19444 0.20163 0.20812 0.22062 0.22515 0.23583 0.24359 0.25231 0.25727 0.26153 0.26822 0.27388 0.28657 0.29795 0.30534 0.30902 0.32056 0.33015 0.33907 0.34292 0.35576 0.36622 0.37404 0.39510 0.40038 0.41803 0.42814 0.43809 0.44581 0.45432 0.47096 0.47740 0.48380 0.49220 0.51657 0.52046 0.53759 0.54040 0.55105 0.56007 0.57659 0.59125 0.60282 0.61747 0.64753 0.65542 0.68543 0.70252 0.74279 0.76095 0.78175 0.79394 0.82311 0.84022 0.87054 0.87671 0.88624 0.89259 0.90864 0.91306 0.93689 0.96216 0.98093 1.00241 1.00769 1.03529 1.04778 1.07127 1.07947 1.08468 1.08945 1.09471 1.10693 1.12078 1.13830 1.15183 1.18194 1.21210 1.23980 1.26119 1.30644 1.36410 1.37130 1.40761 1.41622 1.45342 1.56610 1.70159 5.12880 5.13827 5.21312 7.42332 22.40158 22.44676 22.52258 22.55829 22.58229 22.63206 22.65705 22.68008 22.68287 31.39416 31.44927 31.48369 31.53812 41.55116 191.67604 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.280568 -0.243632 -0.390924 -0.180733 -0.023312 -0.502658 -0.006119 -0.249823 -0.412678 -0.388398 0.194583 -0.717520 -0.716988 -0.158831 -0.828249 0.216616 0.261452 0.221361 0.183172 0.228314 0.204308 0.295854 0.219921 0.220840 0.220107 0.211617 0.218603 0.216336 0.319986 0.313556 0.279925 0.274550 0.238195 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 S O N N N N C C C C C C C C C 0.280568 -0.243632 -0.095070 -0.180733 -0.023312 0.130885 0.210497 0.011629 -0.008145 0.044224 0.194583 -0.056653 -0.070431 -0.158831 -0.035579 0.00000 -3.51818388e-01 -6.30266473e-01 -7.59922893e-02 1.98063107e+02 -5.31387002e+00 1.46052613e+02 -2.83512172e+00 8.93361816e+00 1.06898889e+02 -12.3761 -10.5061 -3.1408 0.0013 0.0014 0.0022 26.6707 34.5881 51.2075 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 26.2567 34.1923 51.1986 70.4859 97.5863 105.0452 125.8748 137.6287 161.7313 184.1112 192.0658 203.8594 223.4335 237.0873 250.5268 260.8855 278.2818 300.1876 339.1159 380.5117 396.9129 438.1302 468.3896 478.8792 563.7570 587.3279 591.8225 642.5507 649.6452 654.6801 747.2183 765.5836 773.6446 803.8625 836.9557 907.6490 933.7970 967.5068 978.1893 989.4250 1001.6352 1017.0256 1047.8575 1058.1762 1063.2793 1096.6323 1140.8163 1147.7982 1168.8563 1228.3576 1237.6371 1253.5602 1278.1558 1286.8588 1291.7570 1300.5291 1315.6781 1323.4559 1340.0314 1342.1462 1358.9280 1392.2002 1395.1918 1432.0546 1438.4729 1452.1577 1463.5524 1476.1447 1479.4796 1483.9071 1488.3349 1493.5878 1566.1022 1608.1231 1668.2321 2846.5326 2957.5198 2976.6564 2977.1185 2983.3194 2993.9804 3020.4425 3029.3376 3042.5178 3070.4130 3072.3084 3073.4532 3077.8976 3145.8141 3150.5693 3400.1911 3517.3716 3523.5028 2.5913 3.1822 3.8619 4.1772 2.1246 3.0606 2.3668 1.1750 3.5784 2.3633 2.9340 1.6623 1.9288 1.4982 1.6521 2.4619 3.5908 5.3225 4.3309 3.0711 4.1062 3.1113 4.5729 5.6718 7.0185 4.0904 5.2465 2.6409 2.8894 4.5919 1.5587 1.4226 2.3614 2.1278 1.6831 3.3863 2.3856 2.1017 1.1829 1.3942 1.4289 1.7787 3.1193 2.4762 3.2306 2.4615 2.7695 2.4886 2.2933 2.6994 1.3418 1.2755 1.2919 3.8059 1.4289 1.4597 1.3495 1.4118 1.1783 1.4574 1.4914 1.2087 1.2060 1.0523 1.3312 1.0566 1.0752 1.0631 1.0507 1.0676 1.0501 1.0687 5.6691 11.7497 1.0844 1.0782 1.0678 1.0365 1.0358 1.0748 1.0673 1.0280 1.0940 1.0995 1.0998 1.0992 1.0990 1.0998 1.1043 1.1054 1.0430 1.0773 1.0995 0.0011 0.0022 0.0060 0.0122 0.0119 0.0199 0.0221 0.0131 0.0551 0.0472 0.0638 0.0407 0.0567 0.0496 0.0611 0.0987 0.1638 0.2826 0.2934 0.2620 0.3811 0.3519 0.5911 0.7663 1.3142 0.8313 1.0827 0.6424 0.7185 1.1596 0.5128 0.4913 0.8327 0.8101 0.6946 1.6437 1.2256 1.1591 0.6669 0.8041 0.8447 1.0840 2.0179 1.6336 2.1519 1.7441 2.1237 1.9317 1.8460 2.3997 1.2110 1.1810 1.2435 3.7134 1.4048 1.4546 1.3764 1.4570 1.2467 1.5468 1.6227 1.3803 1.3831 1.2714 1.6230 1.3127 1.3570 1.3649 1.3550 1.3851 1.3705 1.4047 8.1922 17.9026 1.7781 5.1473 5.5030 5.4109 5.4091 5.6362 5.6367 5.5256 5.9150 5.9967 6.1087 6.1133 6.1165 6.1385 6.4387 6.4647 7.1044 7.8526 8.0426 0.1702 0.3335 0.0616 0.5176 2.4036 12.2296 1.8097 3.4669 1.6872 0.3500 4.4227 22.9605 27.4785 0.7347 2.6673 3.9362 1.1230 2.1023 24.7464 0.8375 1.0632 1.9836 6.1549 0.7612 15.5697 12.5570 9.0588 21.9554 54.7690 22.9898 8.4801 102.8450 21.5908 15.2829 6.8447 30.4140 15.9552 11.6922 8.9315 19.1112 8.2736 5.9522 4.2026 2.1315 25.7130 6.7626 22.4082 2.5151 2.1269 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