Gaussian 09 GINC-KIMIK2123 CBGUSER 000088321 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.22229999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11353.inp" -scrdir="/scratch/" chk=000088321.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088321 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 32 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 2 10 11 4 5 6 10 11 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 2.0511 1.8124 1.8125 1.4627 1.4697 1.4696 1.5289 1.5291 1.1016 1.5294 1.098 1.0938 1.5295 1.0939 1.0979 1.5245 1.096 1.0976 1.5243 1.0976 1.096 1.0955 1.097 1.0958 1.093 1.0928 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 3 10 10 11 3 3 3 7 7 13 3 3 3 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 4 4 23 2 2 2 4 4 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 10 11 5 6 6 10 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 97.0388 97.0374 110.4686 110.4813 111.1923 110.0169 110.0174 109.3138 109.3676 108.9554 109.1476 111.1394 111.0556 111.8293 109.6548 105.2996 107.6465 111.1542 111.9363 111.1112 104.9094 109.7207 107.7763 111.342 109.7817 109.6029 109.6475 109.4196 106.9444 111.3239 109.6135 109.797 109.4181 109.6397 106.9468 110.4527 110.0985 109.4888 110.1113 109.4943 107.1311 106.6926 108.7313 106.499 112.31 113.4025 108.9288 106.6857 106.7719 108.7528 113.3849 112.2136 108.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 2 1 1 1 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 4 23 24 4 25 26 10 11 12 10 11 12 7 13 14 7 13 14 8 15 16 8 15 16 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 0.0067 26.4437 -94.8998 147.8626 -26.4522 -147.9926 94.7842 -179.7355 59.7096 -60.1311 -56.2782 -176.833 63.3263 -178.0068 59.6307 -60.6431 58.9486 -63.4139 176.3124 177.9996 61.0469 -59.5039 -58.9631 -175.9158 63.5334 -170.8191 -51.7782 72.254 -49.8733 69.1676 -166.8002 69.3586 -171.6005 -47.5683 170.822 -71.9314 51.8142 49.8765 167.1231 -69.1313 -69.2365 48.0102 171.7557 -55.7989 -177.4102 65.4046 67.3712 -54.2402 -171.4253 -177.0703 61.3183 -55.8668 55.8152 -65.3817 177.4151 176.9834 55.7865 -61.4167 -67.4815 171.3217 54.1185 52.3248 174.1442 -68.3254 174.0142 -64.1664 53.364 -68.9857 52.8336 170.3641 -52.3202 -174.132 68.3267 68.9908 -52.821 -170.3623 -174.0116 64.1766 -53.3647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5095 LenP2D= 16952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.28D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00401 0.00580 0.00654 0.00752 0.01051 0.01792 0.02284 0.02565 0.03360 0.03718 0.04058 0.04180 0.04353 0.04565 0.04963 0.05060 0.05277 0.05572 0.05776 0.05867 0.05948 0.06120 0.06350 0.06835 0.07804 0.07966 0.08089 0.08187 0.08706 0.09000 0.09081 0.09339 0.09626 0.10562 0.11306 0.11873 0.11977 0.13317 0.14632 0.15033 0.15859 0.16949 0.19209 0.19810 0.22303 0.23925 0.25155 0.27882 0.28311 0.29113 0.29385 0.30101 0.30694 0.33198 0.33463 0.33819 0.33917 0.33952 0.33979 0.34127 0.34137 0.34178 0.34213 0.34392 0.34436 0.34540 0.34770 0.35199 0.35716 0.37879 0.42430 RFO step: Lambda=-7.05164356D-07. 1 2 3 0.00189106 0.00000286 0.00000000 0.00003309 0.00003301 0.00003301 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 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 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 4.40564 3.56623 3.56232 2.83074 2.82439 2.82391 2.92972 2.93138 2.11718 2.91392 2.12112 2.08354 2.91460 2.08337 2.12126 2.91528 2.09179 2.09226 2.91541 2.09237 2.09182 2.09012 2.09702 2.08302 2.08182 2.08196 2.08248 1.61796 1.61005 1.95218 1.96413 1.92016 1.93603 1.92690 1.95075 1.86914 1.88812 1.89025 1.95266 1.92918 1.90234 1.90626 1.89608 1.87540 1.95138 1.90215 1.93125 1.89362 1.90624 1.87733 1.93908 1.90023 1.89784 1.93607 1.91136 1.87784 1.94143 1.89697 1.89967 1.91044 1.93617 1.87764 1.90492 1.93241 1.91290 1.93191 1.91325 1.86816 1.92708 1.91347 1.81917 1.91876 1.95584 1.92727 1.92398 1.81966 1.91842 1.95832 1.91687 1.92457 0.02380 0.48333 -1.63322 2.58679 -0.52873 -2.63383 1.58669 -3.13594 1.07808 -1.02714 -0.96387 -3.03303 1.14493 -3.07657 1.07811 -0.97933 1.01022 -1.11829 3.10746 3.08585 0.99261 -1.06828 -1.00774 -3.10098 1.12132 -3.04395 -0.93055 1.21968 -0.94020 1.17320 -2.95975 1.09381 -3.07597 -0.92574 3.07503 -1.18844 0.95868 0.96547 2.98519 -1.15087 -1.06714 0.95258 3.09971 -0.99839 -3.13555 1.10640 1.14321 -0.99395 -3.03518 -3.09929 1.04674 -0.99450 0.99573 -1.10881 3.13418 3.09396 0.98943 -1.05077 -1.14763 3.03102 0.99082 0.94775 3.07852 -1.14772 3.06403 -1.08839 0.96855 -1.14904 0.98173 3.03868 -0.94745 -3.07852 1.14781 1.14913 -0.98194 -3.03880 -3.06470 1.08742 -0.96944 0.00008 0.00002 0.00000 -0.00008 0.00002 -0.00006 -0.00006 0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00002 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00004 0.00007 0.00008 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00098 -0.00058 0.00001 -0.00016 -0.00003 0.00032 -0.00004 0.00005 0.00011 0.00011 0.00014 0.00003 0.00007 0.00007 0.00007 0.00007 0.00003 0.00002 0.00002 0.00007 0.00008 0.00000 0.00004 0.00014 0.00017 0.00020 -0.00054 0.00028 0.00074 0.00008 0.00024 0.00028 0.00051 -0.00032 -0.00007 0.00016 -0.00058 -0.00023 0.00025 -0.00030 0.00006 0.00015 0.00008 -0.00020 0.00011 0.00002 0.00038 -0.00015 -0.00016 0.00019 -0.00009 -0.00009 0.00007 -0.00011 0.00002 -0.00010 0.00004 -0.00008 0.00007 0.00003 0.00006 0.00013 -0.00009 0.00003 -0.00008 0.00002 -0.00001 -0.00036 0.00016 0.00083 -0.00019 -0.00003 -0.00037 0.00008 0.00080 -0.00008 -0.00058 -0.00004 -0.00014 -0.00268 0.00251 0.00287 0.00278 0.00262 0.00281 0.00255 -0.00682 -0.00721 -0.00664 -0.00588 -0.00627 -0.00570 0.00090 0.00080 0.00074 0.00008 -0.00001 -0.00008 -0.00170 -0.00213 -0.00202 -0.00047 -0.00090 -0.00079 -0.00203 -0.00219 -0.00282 -0.00129 -0.00145 -0.00208 -0.00192 -0.00208 -0.00271 -0.00093 -0.00024 -0.00086 -0.00151 -0.00082 -0.00144 -0.00137 -0.00068 -0.00129 0.00042 0.00026 0.00034 0.00062 0.00047 0.00054 0.00084 0.00068 0.00076 0.00015 0.00011 0.00006 0.00042 0.00038 0.00033 0.00036 0.00032 0.00027 -0.00031 -0.00038 -0.00043 -0.00025 -0.00032 -0.00037 -0.00024 -0.00031 -0.00036 0.00013 0.00021 0.00026 0.00015 0.00023 0.00028 0.00029 0.00037 0.00042 0.00248 0.00394 0.00396 -0.00022 0.00043 0.00030 -0.00049 -0.00012 -0.00059 -0.00036 -0.00028 -0.00025 -0.00026 -0.00024 -0.00024 0.00016 -0.00023 -0.00013 0.00020 -0.00014 -0.00023 -0.00022 -0.00011 -0.00056 -0.00043 -0.00041 -0.00058 -0.00043 -0.00038 -0.00042 0.00059 -0.00048 -0.00014 -0.00099 0.00043 0.00024 0.00012 0.00036 -0.00011 -0.00029 0.00011 -0.00006 0.00031 0.00006 -0.00024 0.00008 -0.00005 0.00027 -0.00013 0.00009 -0.00043 0.00043 0.00010 0.00016 -0.00021 -0.00004 -0.00037 0.00006 0.00049 -0.00027 0.00015 -0.00004 -0.00019 0.00052 -0.00039 0.00058 -0.00045 -0.00008 -0.00053 -0.00162 -0.00161 0.00112 0.00076 0.00169 -0.00060 -0.00147 -0.00130 0.00083 0.00060 0.00179 -0.00012 0.00076 0.00077 0.00045 -0.00047 -0.00030 -0.00095 0.00430 0.00471 0.00465 0.00379 0.00421 0.00415 0.00085 0.00121 0.00124 0.00074 0.00111 0.00113 -0.00024 -0.00048 -0.00061 -0.00072 -0.00095 -0.00109 -0.00076 -0.00240 0.00111 -0.00189 -0.00353 -0.00002 -0.00129 -0.00293 0.00058 0.00115 -0.00055 0.00276 0.00174 0.00005 0.00335 0.00129 -0.00041 0.00290 -0.00081 -0.00102 -0.00127 -0.00130 -0.00151 -0.00176 -0.00109 -0.00130 -0.00155 0.00091 0.00144 0.00119 0.00104 0.00157 0.00132 0.00122 0.00175 0.00150 0.00085 0.00179 0.00176 0.00121 0.00215 0.00212 0.00113 0.00207 0.00204 -0.00094 -0.00184 -0.00181 -0.00128 -0.00218 -0.00215 -0.00141 -0.00231 -0.00228 0.00250 0.00297 0.00338 -0.00022 0.00027 0.00027 -0.00017 -0.00014 -0.00055 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-0.00094 -0.00068 -0.00104 -0.00122 -0.00025 -0.00061 -0.00079 0.00106 0.00155 0.00125 0.00146 0.00195 0.00165 0.00159 0.00207 0.00178 0.00054 0.00140 0.00133 0.00096 0.00183 0.00175 0.00089 0.00175 0.00168 -0.00081 -0.00163 -0.00155 -0.00112 -0.00194 -0.00187 -0.00112 -0.00194 -0.00187 4.40814 3.56920 3.56569 2.83052 2.82466 2.82419 2.92955 2.93123 2.11663 2.91367 2.12095 2.08344 2.91438 2.08321 2.12109 2.91551 2.09163 2.09216 2.91564 2.09224 2.09166 2.08998 2.09691 2.08249 2.08153 2.08172 2.08210 1.61718 1.61016 1.95251 1.96479 1.91992 1.93612 1.92638 1.95088 1.86940 1.88840 1.89003 1.95232 1.92914 1.90216 1.90626 1.89653 1.87555 1.95094 1.90235 1.93123 1.89427 1.90596 1.87726 1.93885 1.90057 1.89785 1.93629 1.91104 1.87783 1.94095 1.89707 1.90008 1.91023 1.93635 1.87766 1.90486 1.93283 1.91254 1.93242 1.91281 1.86807 1.92632 1.91198 1.81833 1.91966 1.95653 1.92860 1.92361 1.81893 1.91701 1.95853 1.91740 1.92623 0.02098 0.48662 -1.62960 2.59003 -0.52662 -2.63135 1.58830 -3.13844 1.07554 -1.02913 -0.96592 -3.03513 1.14339 -3.07482 1.08012 -0.97735 1.01104 -1.11720 3.10851 3.08391 0.99000 -1.07091 -1.00894 -3.10284 1.11943 -3.04677 -0.93512 1.21796 -0.94343 1.16821 -2.96190 1.09059 -3.08095 -0.92787 3.07526 -1.18922 0.96057 0.96574 2.98444 -1.14895 -1.06721 0.95150 3.10129 -0.99879 -3.13631 1.10546 1.14253 -0.99499 -3.03640 -3.09954 1.04612 -0.99529 0.99679 -1.10726 3.13543 3.09542 0.99138 -1.04912 -1.14604 3.03310 0.99260 0.94829 3.07992 -1.14640 3.06499 -1.08656 0.97031 -1.14815 0.98348 3.04035 -0.94826 -3.08015 1.14625 1.14801 -0.98388 -3.04066 -3.06582 1.08548 -0.97130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000022 0.009436 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101389e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 2 10 11 4 5 6 10 11 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 2.3314 1.8872 1.8851 1.498 1.4946 1.4943 1.5503 1.5512 1.1204 1.542 1.1224 1.1026 1.5423 1.1025 1.1225 1.5427 1.1069 1.1072 1.5428 1.1072 1.1069 1.106 1.1097 1.1023 1.1016 1.1017 1.102 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 5 3 3 3 10 10 11 3 3 3 7 7 13 3 3 3 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 4 4 23 2 2 2 4 4 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 10 11 5 6 6 10 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 92.7022 92.2492 111.8517 112.5366 110.017 110.9263 110.4031 111.7695 107.0939 108.1815 108.3033 111.8793 110.534 108.9963 109.2208 108.6373 107.4527 111.8058 108.9852 110.6525 108.4965 109.2197 107.5631 111.1013 108.875 108.7384 110.9284 109.5131 107.5924 111.2359 108.6884 108.8432 109.4599 110.9345 107.581 109.1437 110.7189 109.601 110.6903 109.6209 107.0378 110.4135 109.6336 104.2307 109.9369 112.0611 110.4246 110.236 104.2587 109.9174 112.2034 109.8286 110.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 2 2 2 1 1 1 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 4 23 24 4 25 26 10 11 12 10 11 12 7 13 14 7 13 14 8 15 16 8 15 16 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 1.3634 27.6927 -93.5766 148.2124 -30.2941 -150.9074 90.9105 -179.6763 61.7693 -58.8508 -55.2257 -173.7801 65.5998 -176.2745 61.7709 -56.1115 57.8811 -64.0735 178.0441 176.806 56.8722 -61.208 -57.7392 -177.673 64.2468 -174.4057 -53.3168 69.8823 -53.8693 67.2196 -169.5813 62.6709 -176.2401 -53.0411 176.1861 -68.0926 54.9286 55.3174 171.0386 -65.9402 -61.1423 54.5789 177.6001 -57.2036 -179.6537 63.3921 65.5012 -56.949 -173.9031 -177.5762 59.9736 -56.9805 57.051 -63.5299 179.575 177.2711 56.6902 -60.2049 -65.7542 173.6649 56.7698 54.3022 176.3861 -65.7596 175.5558 -62.3603 55.494 -65.8349 56.249 174.1033 -54.285 -176.3861 65.7645 65.8403 -56.2608 -174.1102 -175.5942 62.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.22229999999996 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.051060 0.000000 4.014574 4.014659 0.000000 2.685947 2.686000 1.462703 0.000000 5.084089 4.577809 1.469741 2.408978 0.000000 4.554733 5.079145 1.469551 2.409008 2.425138 0.000000 6.431882 6.025900 2.473982 3.772946 1.529420 2.900249 0.000000 6.008490 6.427507 2.474139 3.773184 2.900678 1.529532 2.504348 0.000000 6.840677 6.851929 2.922611 4.291515 2.521968 2.521651 1.524500 1.524334 0.000000 1.812418 2.898755 2.451133 1.528909 3.763741 2.830946 4.924483 4.230804 5.170344 0.000000 2.898777 1.812493 2.451261 1.529055 2.866147 3.763026 4.254094 4.923274 5.188416 2.495220 0.000000 2.935892 2.937382 2.102136 1.101630 2.651666 2.678156 4.080162 4.098231 4.476263 2.155314 2.157918 0.000000 5.248413 4.744441 2.127296 2.674345 1.098023 2.721942 2.162054 3.328985 2.824111 4.089215 3.255064 2.441868 0.000000 5.177048 4.257164 2.133564 2.692011 1.093804 3.388524 2.101991 3.878319 3.428138 4.108145 2.513763 3.042982 1.769245 0.000000 4.234269 5.161856 2.134752 2.696865 3.389241 1.093868 3.875839 2.096894 3.424328 2.479038 4.092498 3.089182 3.740890 4.242258 0.000000 4.706668 5.254777 2.127761 2.674214 2.723639 1.097949 3.330495 2.162939 2.825622 3.197746 4.107106 2.472100 2.559860 3.740385 1.770701 0.000000 7.241572 6.618642 3.416739 4.565397 2.162141 3.880054 1.095971 3.452725 2.156110 5.848539 4.868425 4.728829 2.457191 2.433884 4.905175 4.123582 0.000000 6.623108 6.190227 2.768049 4.096105 2.161044 3.342137 1.097557 2.813800 2.154383 5.096443 4.384643 4.647007 3.064612 2.395353 4.132685 4.032409 1.762649 0.000000 6.182975 6.608568 2.768283 4.096431 3.342532 2.161316 2.813812 1.097608 2.154257 4.379167 5.079284 4.664087 4.031208 4.136206 2.388963 3.065270 3.818511 2.680465 0.000000 6.590748 7.235727 3.416979 4.565771 3.880533 2.162476 3.452744 1.096025 2.155905 4.832244 5.848015 4.755477 4.121920 4.907310 2.428927 2.457800 4.280622 3.818554 1.762762 0.000000 7.836954 7.845721 3.895604 5.313549 3.470308 3.470192 2.161476 2.161492 1.095487 6.124967 6.138563 5.559988 3.831622 4.243449 4.238714 3.833157 2.519663 2.444855 2.444823 2.519681 0.000000 7.073005 7.093246 3.374012 4.547565 2.828232 2.827928 2.154870 2.154795 1.097023 5.499455 5.531101 4.462426 2.689492 3.791725 3.789357 2.691208 2.442125 3.055915 3.055872 2.441966 1.763955 0.000000 2.400241 3.378880 2.678304 2.193242 4.068084 3.101315 5.021078 4.249109 5.290734 1.095789 2.842638 3.083121 4.635746 4.338414 2.591423 3.764429 6.014907 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-0.02819 0.01477 -0.00966 0.00589 0.00307 -0.00158 0.00020 0.00418 -0.00016 -0.00198 0.00281 -0.00557 -0.00004 0.00009 0.00002 0.00027 -0.00025 0.00382 -0.00072 0.00098 0.00000 0.00025 0.00020 -0.00041 0.00133 -0.00117 0.00071 0.00074 -0.00071 0.00083 -0.00181 -0.01458 -0.01726 -0.00026 0.00401 -0.00129 0.00338 -0.00242 -0.00219 -0.01820 0.03369 -0.00786 0.02569 -0.00374 -0.04300 -0.03409 0.04730 0.04729 0.03777 0.03028 -0.05811 -0.00870 0.01176 -0.08646 -0.00430 0.04616 0.06299 0.00189 0.00164 0.02173 -0.10709 0.07729 -0.18406 -0.00364 -0.07052 0.19337 0.18766 0.27025 0.37263 0.33822 -0.25167 -0.59424 0.07805 -0.84534 0.52587 -0.72443 -0.14404 -0.12707 0.42718 0.62393 -0.48216 0.15042 -0.29385 -0.17070 0.13859 -0.57279 -0.82109 -1.23687 0.07429 1.13116 0.66362 0.22490 0.79645 0.08725 0.10536 0.15830 0.10157 -0.32755 -0.35999 -0.37128 0.26223 -0.73240 0.32920 0.37999 0.08612 -0.63635 -0.35516 -0.11298 0.37158 -0.04278 -0.73358 -0.09362 -0.50283 0.20270 0.08803 0.52831 0.47047 0.60799 0.30600 0.14032 -0.80968 0.68382 0.59525 -0.46485 0.01727 -0.11437 0.64255 -0.64961 -0.49078 0.86866 -0.10243 0.92105 0.95833 0.29574 -1.39991 0.38928 -0.33902 -1.10286 0.65037 -0.88668 -0.24745 -0.50662 1.05424 -1.47446 -0.23771 -0.37085 -0.20067 0.44825 -0.03570 -0.11908 0.04226 0.04644 -0.13769 0.13025 -0.04398 -0.04900 0.10201 -0.07689 0.06003 -0.02921 -0.04326 0.11674 0.06194 -0.05706 -0.00698 -0.00952 -0.00844 0.01856 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74108 1.22730 0.97796 1.00792 1.08168 0.88175 1.79466 1.78832 1.81392 0.21146 0.21145 0.20862 0.65343 0.57995 0.89740 0.47203 0.41550 0.95532 0.74108 1.22730 0.97794 1.00796 1.08175 0.88113 1.79472 1.78827 1.81391 0.21145 0.21147 0.20861 0.65421 0.57909 0.89738 0.47513 0.41389 0.95428 1.15938 0.83082 0.83034 0.77287 0.89899 0.90932 1.21775 0.05288 0.01889 0.36693 1.17434 0.81406 0.73350 0.52366 0.81566 0.86285 0.92967 0.05383 -0.07957 0.13740 1.17427 0.81417 0.73170 0.61734 0.89039 0.85256 0.91776 0.07189 0.10750 0.19200 1.17426 0.81417 0.73157 0.61802 0.89162 0.84948 0.92000 0.07154 0.10463 0.19642 1.17424 0.81421 0.72380 0.61453 0.86602 0.89676 0.91987 0.07219 0.14270 0.19602 1.17424 0.81420 0.72368 0.61520 0.86598 0.89765 0.91906 0.07180 0.14438 0.19501 1.17425 0.81426 0.72511 0.59627 0.90253 0.86437 0.91397 0.17945 0.05246 0.19085 1.17425 0.81409 0.71665 0.81715 0.80367 0.92427 0.96079 0.10908 0.18012 0.31393 1.17425 0.81409 0.71694 0.81506 0.80298 0.92578 0.95977 0.10646 0.18522 0.30785 0.51670 0.23532 0.51964 0.29640 0.52405 0.25623 0.52421 0.25251 0.51976 0.29542 0.51847 0.28208 0.51630 0.27122 0.51627 0.27140 0.51847 0.28211 0.52021 0.25747 0.51856 0.28490 0.51057 0.19757 0.51319 0.18755 0.51319 0.19048 0.51050 0.19765 -4.2992 -0.0133 -0.2908 4.3090 -98.4053 -78.9944 -84.5866 0.0245 1.5358 -0.0035 -11.0766 8.3344 2.7422 0.0245 1.5358 -0.0035 -207.7944 0.3744 7.4477 -51.1346 0.1467 4.1795 -51.0670 0.0137 2.7476 0.0878 -3515.5535 -665.5161 -170.4756 0.0682 -8.8915 0.7523 -0.1715 15.2236 -0.5958 -697.3368 -602.1040 -148.8588 -0.3033 6.9193 0.0419 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 0 174.22229999999996 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331363 0.000000 4.187930 4.181314 0.000000 2.829474 2.825377 1.497962 0.000000 5.303571 4.739594 1.494605 2.478782 0.000000 4.733664 5.305683 1.494350 2.488548 2.448663 0.000000 6.655730 6.194892 2.515790 3.853694 1.541978 2.922800 0.000000 6.199109 6.649757 2.514793 3.859816 2.920013 1.542341 2.514174 0.000000 7.059661 7.061328 2.979624 4.390767 2.543708 2.546113 1.542700 1.542771 0.000000 1.887169 3.067817 2.511249 1.550339 3.852333 2.934239 5.025790 4.343042 5.293601 0.000000 3.055127 1.885096 2.504063 1.551218 2.977319 3.850792 4.358325 5.012003 5.307662 2.494719 0.000000 3.012754 2.995387 2.178060 1.120362 2.759261 2.825311 4.214591 4.258519 4.639473 2.177776 2.180153 0.000000 5.474776 4.925397 2.161164 2.763634 1.122450 2.746809 2.185675 3.349418 2.831127 4.190956 3.410659 2.569683 0.000000 5.340189 4.315396 2.126569 2.686383 1.102564 3.402559 2.163327 3.913307 3.488374 4.131424 2.554362 3.049304 1.793846 0.000000 4.320458 5.336800 2.126137 2.704727 3.402338 1.102474 3.913535 2.161747 3.488761 2.513382 4.104214 3.156576 3.753700 4.231338 0.000000 4.895230 5.497546 2.162501 2.773250 2.750010 1.122525 3.355836 2.186034 2.836149 3.320230 4.230006 2.644376 2.570293 3.755199 1.795101 0.000000 7.467089 6.754675 3.458771 4.643023 2.169642 3.921614 1.106930 3.488708 2.196628 5.949365 4.967317 4.860219 2.482052 2.483313 4.958896 4.168586 0.000000 6.816265 6.330140 2.783077 4.142607 2.168048 3.335323 1.107178 2.795872 2.178720 5.159687 4.445361 4.746141 3.093987 2.461613 4.138889 4.040873 1.786611 0.000000 6.352071 6.794622 2.782292 4.148875 3.333156 2.167756 2.795175 1.107233 2.178135 4.467462 5.113672 4.787165 4.035781 4.140650 2.457080 3.093736 3.820913 2.620760 0.000000 6.752607 7.466441 3.457770 4.652167 3.918782 2.169558 3.488778 1.106946 2.196780 4.931668 5.940032 4.926553 4.161517 4.958140 2.482516 2.480744 4.353722 3.821575 1.786537 0.000000 8.076587 8.073068 3.975126 5.431082 3.508004 3.509633 2.193302 2.193001 1.106044 6.270410 6.274340 5.736061 3.846884 4.331609 4.330320 3.850861 2.563762 2.503451 2.502349 2.563140 0.000000 7.259118 7.275700 3.407129 4.624115 2.833533 2.836645 2.181729 2.182047 1.109695 5.598627 5.641331 4.603350 2.664031 3.830318 3.833396 2.670540 2.504997 3.093953 3.093754 2.505790 1.781572 0.000000 2.484825 3.522430 2.712339 2.187239 4.122788 3.183560 5.088916 4.342321 5.392931 1.102286 2.785149 3.096318 4.708390 4.334423 2.632676 3.868583 6.077874 4.987782 4.188235 4.974837 6.258351 5.896918 0.000000 2.407736 3.991785 2.874554 2.213632 4.242858 2.716658 5.295834 4.139823 5.248234 1.101650 3.474951 2.494353 4.428946 4.753660 2.064371 2.909902 6.252577 5.541852 4.398321 4.495519 6.213119 5.440469 1.810030 0.000000 3.995950 2.406336 2.853416 2.216245 2.738819 4.263320 4.119949 5.285212 5.259470 3.477746 1.101727 2.508751 3.039145 2.030408 4.752295 4.521338 4.498586 4.307421 5.475507 6.262485 6.204487 5.507658 3.829626 4.357794 0.000000 3.479799 2.486640 2.713351 2.186413 3.289654 4.087525 4.412561 5.051680 5.421383 2.772339 1.102003 3.097365 4.005738 2.795610 4.241114 4.714277 5.086686 4.221437 4.912120 6.029130 6.277337 5.952898 2.608269 3.822402 1.808161 0.000000 1.9466856 0.4037403 0.3450016 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5068 LenP2D= 16759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1163.77499531381 -1163.35819750776 0.416797806052 -1163.82287831828 -0.464680810523 -1163.99503080163 -0.172152483353 -1163.99915270198 -0.004121900341 -1164.00217405805 -0.003021356069 -1164.00238090848 -0.000206850437 -1164.00240181238 -0.000020903895 -1164.00240617944 -0.000004367059 -1164.00220852002 0.000197659419 -1164.00220893567 -0.000000415650 -1164.00220885230 0.000000083366 -1164.00220903422 -0.000000181918 -1164.00220903558 -0.000000001356 -1164.00220903575 -0.000000000177 -1164.00220903575 -0.000000000002 -1164.00220903576 -0.000000000006 -1164.00220904 17 1.161007978089e+03 -4.447816454727e+03 1.272184530246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69142302e+00 -5.24862952e-03 -1.14426240e-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 16 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033536116 -0.088126117 -0.008307457 0.034421677 0.088507609 -0.005802496 0.000064098 -0.000249681 0.008674951 -0.013091462 -0.000290477 0.009467583 -0.014070446 0.006156419 0.011488317 -0.014870120 -0.006345912 0.012089945 -0.004039457 0.000094216 -0.000869928 -0.004218459 0.000229352 -0.001183028 -0.004704767 0.000085965 0.000339767 -0.007728039 -0.003945208 0.005892729 -0.008381684 0.003671501 0.006320259 0.006778479 0.000214849 -0.012434904 0.000247859 0.000581585 -0.015129375 0.008529886 0.001749787 0.001703133 0.008766699 -0.001364156 0.001564872 0.000233965 -0.001078626 -0.015116064 -0.001718800 0.006882340 -0.002780173 0.002046745 0.000202302 0.006092855 0.002110258 -0.000007185 0.006061115 -0.001600331 -0.006963460 -0.002593202 -0.007126271 0.000012916 0.001652021 -0.001320732 -0.000114707 -0.008079604 -0.005750243 0.002905328 0.004423481 -0.001247681 -0.002195411 -0.003825071 -0.001089470 0.002527021 -0.003959105 -0.005777821 -0.003140252 0.004309379 0.088507609 0.016299174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.93594601985 -1163.81962617972 0.116319840132 -1164.01860131805 -0.198975138330 -1164.03003700843 -0.011435690380 -1164.03415619429 -0.004119185856 -1164.03498032141 -0.000824127120 -1164.03499957498 -0.000019253575 -1164.03500748823 -0.000007913251 -1164.03482358286 0.000183905373 -1164.03482400710 -0.000000424247 -1164.03482392742 0.000000079689 -1164.03482405140 -0.000000123985 -1164.03482405341 -0.000000002014 -1164.03482405421 -0.000000000798 -1164.03482405423 -0.000000000015 -1164.03482405423 -0.000000000008 -1164.03482405 16 1.159848847607e+03 -4.392942543997e+03 1.245533997274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.095513 -88.095442 -14.002190 -9.953983 -9.935529 -9.934811 -9.925018 -9.924787 -9.897476 -9.897410 -9.896799 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0.960348 0.979156 1.006664 1.022973 1.050245 1.081127 1.091439 1.100634 1.106849 1.124590 1.147607 1.163851 1.178479 1.219913 1.272807 1.286033 1.299998 1.378122 1.465197 1.573225 5.099695 5.102294 5.125393 5.131522 5.152203 5.189395 7.313877 7.356874 22.453687 22.525880 22.580639 22.600629 22.613871 22.622673 22.668394 22.669346 31.547242 191.528711 191.593404 121.096489 121.096488 22.049424 15.959834 15.956177 15.956192 15.958091 15.958091 15.957658 15.957677 15.958164 18.395224 18.395259 17.454669 17.454713 17.460897 17.460952 17.478278 17.478337 1.662776 1.557464 1.550941 1.477102 1.709370 1.992163 1.587878 1.568204 2.169196 1.400130 1.163177 1.115728 0.984440 1.190637 1.104764 1.057733 1.138197 1.156946 1.188467 1.231237 1.630087 1.293432 1.272127 1.164036 1.828098 1.688575 1.136885 1.381689 1.649859 1.696859 1.660536 2.033079 2.456708 2.047405 2.301919 1.240005 1.032315 1.213634 1.013559 1.179427 1.238150 1.035233 1.271275 1.161938 1.220912 1.354249 1.649497 1.437850 1.306105 1.358547 1.116488 1.091720 1.456968 1.470385 1.556075 1.336289 1.437585 1.252603 1.512815 1.472171 1.612530 1.140426 1.414475 1.262943 2.058726 1.538634 1.519795 1.517137 2.045276 1.645049 1.544764 2.012204 2.292804 2.440859 2.319763 2.452388 2.055579 2.411092 2.610213 2.202025 2.296092 2.253249 2.598580 2.629163 2.144480 2.560072 2.550822 2.176850 2.670278 1.642807 2.708747 2.988643 2.622503 2.682946 2.866006 2.631320 3.063460 3.009132 2.922537 2.965328 3.181610 3.104572 2.941653 2.669341 2.643656 2.576104 2.682272 2.624039 2.630933 2.731011 2.788831 2.764527 2.753073 2.729574 2.751872 2.723424 2.872782 4.132985 13.834791 13.838675 13.874218 13.858604 13.879548 13.888867 29.635478 29.713924 57.408982 57.415827 57.413259 57.389727 57.400401 57.385865 57.369759 57.388855 80.071254 495.067286 495.139153 1.159848847607D+03 PT1669.500S 2017-06-16T05:28:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S N C C C C C C C C H H H H H H H H 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145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09551 -88.09544 -14.00219 -9.95398 -9.93553 -9.93481 -9.92502 -9.92479 -9.89748 -9.89741 -9.89680 -7.69458 -7.69449 -5.71938 -5.71931 -5.71437 -5.71428 -5.70172 -5.70162 -0.85381 -0.76494 -0.71965 -0.69150 -0.67627 -0.64934 -0.57871 -0.57151 -0.53439 -0.52402 -0.49906 -0.45843 -0.44613 -0.41033 -0.40869 -0.38817 -0.38299 -0.38110 -0.37321 -0.34321 -0.33518 -0.33017 -0.32896 -0.30972 -0.29975 -0.29625 -0.28783 -0.27652 -0.27287 -0.23168 -0.17847 -0.17083 -0.10487 -0.01430 0.03024 0.07572 0.08185 0.08912 0.09707 0.10390 0.10450 0.11611 0.12617 0.13443 0.13955 0.14466 0.14588 0.16630 0.17117 0.17422 0.18594 0.18988 0.19604 0.19983 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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0.21398 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 S S N C C C C C C C C H H H H H H H H H H H H H H H 0.059282 0.062270 -0.094860 0.068578 -0.350531 -0.357036 -0.402917 -0.402849 -0.400341 -0.771893 -0.764013 0.233854 0.175628 0.210083 0.218096 0.175595 0.196912 0.206749 0.206254 0.196983 0.218455 0.191753 0.277065 0.286375 0.282236 0.278274 0.00000 -1.63721229e+00 -1.66951336e-02 -1.03242680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1614 -0.0424 -0.2624 4.1699 -97.3508 -79.0364 -85.1232 -0.0243 1.3084 0.0358 -10.1807 8.1338 2.0469 -0.0243 1.3084 0.0358 -212.4957 -0.8601 10.3114 -51.7454 -0.2695 2.9260 -54.6844 -0.5236 3.0698 0.1971 -3696.1666 -715.7771 -176.6805 -2.5905 -12.3344 -2.8586 -0.1758 21.3229 -0.9604 -731.5283 -643.3104 -160.7346 -0.5400 7.5156 -1.2541 0 -1164.0348241 6.168E-9 2.49E-5 -7.5690929,6.0472651,1.5218279,-0.0180297,0.9727352,0.0266068 C01 [X(C8H15N1S2)] -1.6372123 -0.0166951 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174.22229999999996 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000088321 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.22229999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2072.inp" -scrdir="/scratch/" chk=000088321-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088321 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 32 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000027 0.122387 0.033902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.484872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.5248855890 156 348 156 51 51 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 26 26 26 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 0 174.22229999999996 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331363 0.000000 4.187930 4.181314 0.000000 2.829474 2.825377 1.497961 0.000000 5.303571 4.739594 1.494605 2.478783 0.000000 4.733664 5.305683 1.494349 2.488547 2.448663 0.000000 6.655729 6.194892 2.515791 3.853694 1.541978 2.922800 0.000000 6.199109 6.649756 2.514793 3.859815 2.920013 1.542341 2.514174 0.000000 7.059661 7.061327 2.979624 4.390767 2.543708 2.546113 1.542701 1.542771 0.000000 1.887169 3.067817 2.511249 1.550339 3.852333 2.934239 5.025790 4.343043 5.293602 0.000000 3.055127 1.885096 2.504063 1.551218 2.977319 3.850792 4.358325 5.012003 5.307662 2.494719 0.000000 3.012754 2.995387 2.178060 1.120363 2.759261 2.825311 4.214591 4.258519 4.639473 2.177777 2.180154 0.000000 5.474775 4.925396 2.161164 2.763633 1.122450 2.746809 2.185676 3.349418 2.831127 4.190956 3.410658 2.569682 0.000000 5.340189 4.315396 2.126570 2.686383 1.102564 3.402559 2.163327 3.913308 3.488375 4.131424 2.554362 3.049303 1.793846 0.000000 4.320457 5.336800 2.126137 2.704726 3.402339 1.102474 3.913535 2.161748 3.488762 2.513382 4.104214 3.156576 3.753700 4.231339 0.000000 4.895229 5.497546 2.162501 2.773250 2.750010 1.122524 3.355836 2.186033 2.836149 3.320230 4.230006 2.644376 2.570293 3.755200 1.795100 0.000000 7.467089 6.754674 3.458771 4.643023 2.169642 3.921614 1.106930 3.488707 2.196627 5.949365 4.967317 4.860219 2.482053 2.483313 4.958896 4.168586 0.000000 6.816265 6.330139 2.783077 4.142606 2.168048 3.335323 1.107178 2.795872 2.178720 5.159687 4.445360 4.746140 3.093988 2.461613 4.138890 4.040873 1.786610 0.000000 6.352070 6.794621 2.782291 4.148874 3.333156 2.167755 2.795175 1.107233 2.178136 4.467462 5.113672 4.787165 4.035781 4.140650 2.457080 3.093735 3.820913 2.620761 0.000000 6.752607 7.466441 3.457770 4.652167 3.918783 2.169558 3.488778 1.106946 2.196780 4.931669 5.940032 4.926553 4.161517 4.958140 2.482517 2.480744 4.353721 3.821576 1.786537 0.000000 8.076587 8.073068 3.975126 5.431082 3.508005 3.509633 2.193302 2.193000 1.106044 6.270410 6.274340 5.736062 3.846885 4.331610 4.330320 3.850861 2.563762 2.503452 2.502349 2.563140 0.000000 7.259118 7.275700 3.407129 4.624115 2.833533 2.836645 2.181730 2.182047 1.109695 5.598627 5.641331 4.603350 2.664032 3.830319 3.833396 2.670540 2.504997 3.093954 3.093754 2.505790 1.781573 0.000000 2.484825 3.522430 2.712340 2.187239 4.122789 3.183560 5.088917 4.342322 5.392932 1.102287 2.785150 3.096319 4.708390 4.334423 2.632677 3.868584 6.077874 4.987782 4.188235 4.974838 6.258352 5.896919 0.000000 2.407735 3.991785 2.874553 2.213631 4.242859 2.716658 5.295834 4.139823 5.248234 1.101650 3.474951 2.494354 4.428946 4.753660 2.064371 2.909902 6.252577 5.541852 4.398320 4.495519 6.213119 5.440469 1.810030 0.000000 3.995950 2.406336 2.853416 2.216246 2.738819 4.263320 4.119949 5.285212 5.259470 3.477746 1.101727 2.508751 3.039144 2.030407 4.752295 4.521338 4.498586 4.307420 5.475507 6.262485 6.204487 5.507658 3.829627 4.357794 0.000000 3.479799 2.486639 2.713351 2.186414 3.289654 4.087525 4.412561 5.051681 5.421384 2.772340 1.102003 3.097365 4.005738 2.795609 4.241114 4.714277 5.086686 4.221436 4.912120 6.029131 6.277337 5.952898 2.608269 3.822402 1.808162 0.000000 C8H15NS2 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 0 174.22229999999996 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)/rA:26SSNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s7s8;s1s4;s2s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9466857 0.4037403 0.3450017 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= 5460 NPrTT= 25925 LenC2= 5068 LenP2D= 16759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1163.81961849277 -1163.81439383087 0.005224661893 -1163.82412510457 -0.009731273696 -1163.94061779028 -0.116492685716 -1164.01054723413 -0.069929443841 -1164.03399740458 -0.023450170458 -1164.03460657500 -0.000609170416 -1164.03491710024 -0.000310525242 -1164.03497544875 -0.000058348508 -1164.03500013522 -0.000024686472 -1164.03500195913 -0.000001823912 -1164.03482465593 0.000177303207 -1164.03482494130 -0.000000285376 -1164.03482480969 0.000000131611 -1164.03482512295 -0.000000313254 -1164.03482512871 -0.000000005762 -1164.03482512943 -0.000000000720 -1164.03482512946 -0.000000000029 -1164.03482512946 -0.000000000004 -1164.03482513 19 1.159848846403e+03 -4.392942574702e+03 1.245534017580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930926. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.61D-15 1.23D-09 XBig12= 2.30D+02 8.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.61D-15 1.23D-09 XBig12= 1.11D+02 2.91D+00. 78 vectors produced by pass 2 Test12= 6.61D-15 1.23D-09 XBig12= 6.40D-01 1.77D-01. 78 vectors produced by pass 3 Test12= 6.61D-15 1.23D-09 XBig12= 1.53D-04 1.67D-03. 41 vectors produced by pass 4 Test12= 6.61D-15 1.23D-09 XBig12= 1.04D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.23D-09 XBig12= 5.05D-13 1.14D-07. 1 vectors produced by pass 6 Test12= 6.61D-15 1.23D-09 XBig12= 2.35D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.207 0.277 127.448 4.271 -0.364 83.283 238.555 0.721 262.164 13.733 -1.586 147.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744S 2017-06-16T05:29:56.000+02:00 -88.09551 -88.09544 -14.00219 -9.95398 -9.93553 -9.93481 -9.92502 -9.92479 -9.89748 -9.89741 -9.89680 -7.69458 -7.69449 -5.71938 -5.71931 -5.71437 -5.71428 -5.70172 -5.70162 -0.85381 -0.76494 -0.71965 -0.69150 -0.67627 -0.64934 -0.57871 -0.57151 -0.53439 -0.52402 -0.49906 -0.45843 -0.44613 -0.41033 -0.40869 -0.38817 -0.38299 -0.38110 -0.37321 -0.34321 -0.33518 -0.33017 -0.32896 -0.30972 -0.29975 -0.29625 -0.28783 -0.27652 -0.27287 -0.23168 -0.17847 -0.17083 -0.10487 -0.01430 0.03024 0.07572 0.08185 0.08912 0.09707 0.10390 0.10450 0.11611 0.12617 0.13443 0.13955 0.14466 0.14588 0.16630 0.17117 0.17422 0.18594 0.18988 0.19604 0.19983 0.20260 0.20921 0.22387 0.23155 0.24107 0.27537 0.27940 0.28447 0.29969 0.30344 0.32559 0.34242 0.35277 0.35433 0.36468 0.36847 0.38042 0.38566 0.40688 0.42260 0.43128 0.44230 0.45810 0.47538 0.48345 0.49709 0.51324 0.51653 0.53994 0.55686 0.56380 0.60929 0.62520 0.63336 0.67226 0.74015 0.77790 0.78659 0.82103 0.84014 0.85738 0.85884 0.94447 0.94727 0.96035 0.97915 1.00666 1.02297 1.05024 1.08113 1.09144 1.10063 1.10685 1.12459 1.14761 1.16385 1.17848 1.21991 1.27281 1.28603 1.30000 1.37812 1.46520 1.57322 5.09969 5.10229 5.12539 5.13152 5.15220 5.18940 7.31388 7.35687 22.45369 22.52588 22.58064 22.60063 22.61387 22.62267 22.66839 22.66935 31.54724 191.52871 191.59340 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 S S N C C C C C C C C H H H H H H H H H H H H H H H 0.059277 0.062271 -0.094860 0.068580 -0.350548 -0.357046 -0.402886 -0.402833 -0.400368 -0.771887 -0.764013 0.233853 0.175631 0.210085 0.218096 0.175596 0.196908 0.206742 0.206253 0.196982 0.218458 0.191760 0.277064 0.286375 0.282237 0.278273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S N C C C C C C C C 0.059277 0.062271 -0.094860 0.302433 0.035169 0.036646 0.000764 0.000402 0.009849 -0.208448 -0.203503 0.00000 1.63646612e+00 1.40368874e-02 -1.14727323e-01 1.58206746e+02 2.77472771e-01 1.27447704e+02 4.27072115e+00 -3.63930424e-01 8.32827748e+01 -38.5322 -0.0007 0.0025 0.0025 6.1402 10.4202 19.5563 45.7628 66.4437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.0301 45.6470 66.4430 147.8084 160.5141 220.4942 252.6231 292.8949 332.2255 373.5811 379.9333 407.4471 441.5254 453.3428 466.9373 570.8604 697.6182 711.5162 789.6186 803.3106 841.2466 851.7715 858.1885 871.3747 917.1567 956.8142 987.0113 994.7908 1047.0302 1057.9132 1075.0473 1095.5468 1103.2750 1120.8016 1146.4628 1155.0632 1211.2990 1213.7552 1228.1419 1238.6322 1260.5788 1275.3926 1284.2687 1316.2013 1318.7208 1334.6090 1345.3830 1356.0556 1359.1193 1385.7626 1432.6726 1448.7554 1451.9575 1461.4494 1464.0645 1467.1968 1478.2704 2829.6787 2839.0339 2871.2357 2971.4623 2987.1447 2987.5997 3028.1079 3032.8861 3037.3152 3046.0747 3054.7302 3056.3361 3061.4003 3109.0950 3115.2516 2.4764 5.4546 3.6791 3.4459 3.6141 1.8217 5.2170 2.2366 8.6437 1.8460 3.4286 19.6796 2.9321 2.1015 2.7826 2.1910 5.0502 6.0127 3.9734 1.4930 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