Gaussian 09 GINC-KIMIK2030 CBGUSER 000251434 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.0999999999999 0 1 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16804.inp" -scrdir="/scratch/" chk=000251434.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251434 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 8 10 9 10 12 15 6 6 7 8 9 11 16 17 18 19 12 20 21 22 23 13 14 24 15 25 26 1.4336 1.4373 1.4336 1.4373 1.4015 1.3927 1.215 1.215 1.5523 1.5449 1.5449 1.5277 1.1041 1.1141 1.1141 1.1041 1.486 1.1106 1.1007 1.0978 1.1007 1.3764 1.4382 1.0725 1.3737 1.0728 1.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 4 4 5 6 6 6 8 8 9 1 1 1 7 7 16 2 2 2 7 7 18 1 1 1 2 2 12 7 7 7 21 21 22 3 3 10 12 12 14 13 13 15 3 3 14 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 10 10 15 5 7 7 8 9 11 9 11 11 7 16 17 16 17 17 7 18 19 18 19 19 2 12 20 12 20 20 21 22 23 22 23 23 10 13 13 14 24 24 15 25 25 14 26 26 114.2417 114.2388 105.4306 125.778 117.0545 117.0501 109.7432 109.7395 105.5749 110.1292 110.7785 110.7784 112.1166 109.4587 101.6522 111.0059 112.1585 110.0738 112.1121 101.6546 109.4615 112.1592 111.0055 110.0731 108.1139 106.8593 110.4271 106.8591 110.4269 113.9068 112.0157 111.734 112.0146 106.8674 107.0062 106.867 117.1194 110.5437 132.3369 106.5079 128.1084 125.3838 106.6612 125.3836 127.9553 110.8567 113.0453 136.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 10 10 10 9 9 9 15 15 12 12 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 1 1 2 2 20 20 3 3 10 10 12 12 24 24 13 13 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 10 9 9 9 10 10 10 12 12 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 16 17 2 12 20 7 18 19 1 12 20 10 13 14 26 8 9 11 8 9 11 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 21 22 23 3 13 3 13 3 13 14 24 14 24 15 25 15 25 3 26 3 26 54.5163 -69.1226 174.4833 -60.8519 -175.5589 60.0576 -54.5314 -174.4985 69.1059 60.8606 175.5677 -60.049 179.9999 0.0 -0.0002 -180.0 31.2626 152.41 -88.1647 -152.4457 -31.2982 88.127 76.7183 -160.5141 -36.9162 -44.1943 78.5734 -157.8288 -167.0953 -44.3277 79.2701 -76.7136 36.9216 160.5187 44.2011 157.8363 -78.5666 167.1023 -79.2625 44.3346 60.135 -179.9894 -60.1151 -58.6051 61.2704 -178.8553 178.8708 -61.2537 58.6206 57.7703 -122.2297 -57.7795 122.2204 179.9956 -0.0044 0.0002 180.0 -179.9997 0.0 -0.0003 179.9999 179.9999 0.0001 0.0003 -179.9999 -179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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= 6328 NPrTT= 32733 LenC2= 5823 LenP2D= 19808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.82D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00400 0.00471 0.00951 0.01153 0.01526 0.01730 0.01855 0.01900 0.02077 0.02167 0.02300 0.03743 0.03813 0.04826 0.05580 0.05694 0.05742 0.05801 0.06017 0.06054 0.06569 0.07110 0.07501 0.09702 0.10052 0.11536 0.11590 0.12130 0.13123 0.15354 0.15486 0.15988 0.16000 0.16000 0.16008 0.16017 0.16322 0.20238 0.20881 0.22284 0.24454 0.24854 0.25000 0.26100 0.26917 0.27643 0.28883 0.29629 0.32162 0.32169 0.32540 0.33172 0.33236 0.33576 0.33602 0.33917 0.34924 0.36876 0.36914 0.37134 0.37524 0.38194 0.38572 0.38836 0.41108 0.42447 0.45031 0.47831 0.50392 0.79779 0.97623 RFO step: Lambda=-1.20896225D-05. 1 2 3 0.00277682 0.00000775 0.00000000 0.00000615 0.00000244 0.00000244 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 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 2.77461 2.77650 2.77462 2.77652 2.65881 2.65021 2.42446 2.42447 2.98225 2.91639 2.91637 2.91825 2.10366 2.07738 2.07737 2.10365 2.80497 2.11256 2.08577 2.08685 2.08576 2.61754 2.73592 2.05706 2.61702 2.05571 2.05290 1.93560 1.93559 1.85877 2.18020 2.05001 2.04994 1.90266 1.90262 1.83644 1.92198 1.94869 1.94870 1.96193 1.92393 1.84493 1.87779 1.93660 1.91910 1.96191 1.84491 1.92398 1.93662 1.87778 1.91908 1.92933 1.90817 1.89918 1.90818 1.89917 1.91979 1.93297 1.91853 1.93296 1.89138 1.89552 1.89141 2.05944 1.91432 2.30943 1.86866 2.20284 2.21169 1.86136 2.21562 2.20620 1.92167 2.01679 2.34473 0.96745 -1.12738 3.08264 -1.07329 3.10847 1.01135 -0.96751 -3.08270 1.12732 1.07332 -3.10845 -1.01133 3.14158 0.00001 -0.00001 3.14158 0.56106 2.65962 -1.53125 -2.66003 -0.56147 1.53084 1.24243 -2.91939 -0.81940 -0.84416 1.27721 -2.90598 -3.01931 -0.89794 1.20205 -1.24242 0.81938 2.91936 0.84419 2.90599 -1.27722 3.01933 -1.20205 0.89792 1.05195 3.14146 -1.05218 -1.00959 1.07992 -3.11372 3.11345 -1.08022 1.00933 1.05712 -2.08449 -1.05718 2.08439 3.14157 -0.00004 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00001 0.00001 -3.14158 3.14159 0.00001 0.00032 0.00020 0.00032 0.00020 -0.00027 -0.00049 -0.00067 -0.00067 -0.00122 0.00041 0.00041 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00057 -0.00018 0.00002 -0.00009 0.00002 0.00040 -0.00066 -0.00002 0.00038 -0.00003 -0.00013 0.00001 0.00002 -0.00067 -0.00010 0.00005 0.00005 0.00010 0.00010 -0.00001 -0.00014 -0.00002 -0.00002 -0.00003 0.00004 -0.00016 0.00003 0.00016 -0.00004 -0.00003 -0.00015 0.00004 0.00016 0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00004 -0.00007 0.00007 0.00009 0.00007 -0.00009 -0.00006 -0.00009 -0.00025 0.00054 -0.00030 -0.00024 0.00012 0.00013 -0.00025 0.00014 0.00011 0.00063 -0.00041 -0.00022 0.00013 0.00008 0.00021 -0.00004 -0.00005 0.00000 -0.00012 -0.00020 -0.00008 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00012 -0.00008 -0.00002 0.00001 0.00006 0.00012 0.00002 -0.00008 -0.00002 0.00012 0.00002 0.00008 -0.00001 -0.00012 -0.00006 0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00011 0.00011 0.00010 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00007 0.00003 0.00004 -0.00004 0.00014 0.00014 -0.00026 -0.00008 -0.00008 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00007 0.00000 -0.00005 0.00000 -0.00005 -0.00003 0.00002 -0.00006 -0.00006 -0.00005 -0.00004 -0.00007 -0.00007 0.00020 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00010 -0.00018 0.00005 0.00005 -0.00016 -0.00013 -0.00006 0.00005 0.00020 0.00010 -0.00015 -0.00006 -0.00013 0.00020 0.00005 0.00010 -0.00047 0.00011 -0.00006 0.00011 -0.00006 0.00037 -0.00010 0.00005 -0.00010 0.00004 0.00008 0.00004 0.00022 -0.00019 -0.00002 0.00009 -0.00018 0.00009 0.00004 0.00012 -0.00016 -0.00013 0.00018 -0.00005 0.00060 0.00073 0.00072 -0.00054 -0.00045 -0.00094 -0.00059 -0.00071 -0.00072 0.00053 0.00045 0.00093 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00019 -0.00008 0.00019 -0.00004 0.00008 -0.00052 -0.00075 -0.00047 -0.00040 -0.00063 -0.00035 -0.00037 -0.00060 -0.00033 0.00051 0.00047 0.00074 0.00039 0.00035 0.00062 0.00036 0.00032 0.00059 -0.00002 -0.00001 0.00001 -0.00010 -0.00008 -0.00007 0.00006 0.00007 0.00009 -0.00022 -0.00022 0.00022 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 0.00064 0.00111 0.00064 -0.00052 -0.00119 -0.00014 -0.00014 -0.00504 0.00141 0.00141 -0.00002 -0.00007 -0.00021 -0.00020 -0.00007 -0.00159 -0.00051 -0.00004 -0.00024 -0.00004 0.00086 -0.00155 -0.00010 0.00066 -0.00012 -0.00036 -0.00110 -0.00105 -0.00254 -0.00038 0.00014 0.00015 0.00201 0.00202 0.00130 -0.00299 -0.00097 -0.00098 -0.00104 0.00016 -0.00131 0.00002 0.00209 0.00009 -0.00102 -0.00132 0.00017 0.00207 0.00005 0.00007 -0.00224 0.00083 0.00026 0.00082 0.00027 0.00006 0.00021 0.00049 0.00021 -0.00049 0.00003 -0.00048 -0.00054 0.00186 -0.00132 -0.00067 -0.00007 0.00073 -0.00105 0.00099 0.00006 0.00239 -0.00147 -0.00093 0.00522 0.00577 0.00633 -0.00328 -0.00342 -0.00414 -0.00510 -0.00619 -0.00560 0.00322 0.00337 0.00409 0.00000 0.00000 0.00000 0.00000 0.00127 0.00006 0.00066 -0.00003 -0.00125 -0.00065 -0.00331 -0.00374 -0.00238 -0.00522 -0.00565 -0.00429 -0.00106 -0.00149 -0.00012 0.00325 0.00230 0.00364 0.00515 0.00421 0.00555 0.00099 0.00005 0.00139 0.00003 -0.00013 -0.00029 -0.00265 -0.00281 -0.00296 0.00270 0.00255 0.00239 -0.00083 -0.00083 0.00090 0.00090 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00118 0.00067 0.00119 0.00067 -0.00048 -0.00123 0.00000 0.00000 -0.00530 0.00133 0.00133 -0.00004 -0.00005 -0.00020 -0.00019 -0.00005 -0.00152 -0.00051 -0.00009 -0.00025 -0.00009 0.00083 -0.00153 -0.00016 0.00060 -0.00016 -0.00040 -0.00118 -0.00114 -0.00234 -0.00031 0.00011 0.00011 0.00201 0.00201 0.00141 -0.00317 -0.00092 -0.00094 -0.00120 0.00003 -0.00137 0.00007 0.00230 0.00019 -0.00118 -0.00138 0.00004 0.00228 0.00010 0.00017 -0.00272 0.00094 0.00020 0.00093 0.00020 0.00044 0.00011 0.00054 0.00011 -0.00045 0.00011 -0.00044 -0.00033 0.00167 -0.00134 -0.00058 -0.00024 0.00082 -0.00101 0.00111 -0.00010 0.00226 -0.00129 -0.00097 0.00582 0.00650 0.00705 -0.00381 -0.00386 -0.00508 -0.00569 -0.00689 -0.00632 0.00375 0.00381 0.00502 0.00000 0.00000 0.00000 0.00000 0.00131 -0.00013 0.00059 0.00015 -0.00129 -0.00057 -0.00383 -0.00449 -0.00285 -0.00561 -0.00628 -0.00464 -0.00142 -0.00209 -0.00045 0.00376 0.00277 0.00438 0.00554 0.00455 0.00617 0.00136 0.00037 0.00198 0.00000 -0.00014 -0.00028 -0.00275 -0.00289 -0.00303 0.00276 0.00262 0.00248 -0.00105 -0.00105 0.00112 0.00113 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.77579 2.77717 2.77580 2.77719 2.65833 2.64898 2.42447 2.42447 2.97695 2.91773 2.91771 2.91820 2.10361 2.07718 2.07718 2.10360 2.80345 2.11205 2.08568 2.08660 2.08567 2.61837 2.73440 2.05691 2.61762 2.05554 2.05250 1.93442 1.93445 1.85643 2.17989 2.05012 2.05005 1.90467 1.90464 1.83784 1.91882 1.94776 1.94777 1.96073 1.92396 1.84356 1.87786 1.93890 1.91928 1.96073 1.84353 1.92402 1.93890 1.87787 1.91925 1.92661 1.90912 1.89938 1.90911 1.89938 1.92022 1.93308 1.91907 1.93307 1.89093 1.89563 1.89097 2.05911 1.91599 2.30809 1.86808 2.20260 2.21251 1.86035 2.21673 2.20610 1.92394 2.01550 2.34375 0.97327 -1.12088 3.08969 -1.07710 3.10461 1.00627 -0.97320 -3.08960 1.12100 1.07708 -3.10464 -1.00630 3.14158 0.00000 0.00000 3.14158 0.56237 2.65949 -1.53067 -2.65987 -0.56276 1.53027 1.23860 -2.92388 -0.82225 -0.84977 1.27093 -2.91062 -3.02073 -0.90003 1.20160 -1.23866 0.82215 2.92374 0.84973 2.91054 -1.27105 3.02068 -1.20169 0.89990 1.05195 3.14132 -1.05245 -1.01234 1.07703 -3.11675 3.11621 -1.07760 1.01181 1.05607 -2.08554 -1.05606 2.08552 -3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00002 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001223 0.000216 0.009742 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471845e-05 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 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 8 10 9 10 12 15 6 6 7 8 9 11 16 17 18 19 12 20 21 22 23 13 14 24 15 25 26 1.4683 1.4693 1.4683 1.4693 1.407 1.4024 1.283 1.283 1.5781 1.5433 1.5433 1.5443 1.1132 1.0993 1.0993 1.1132 1.4843 1.1179 1.1037 1.1043 1.1037 1.3851 1.4478 1.0886 1.3849 1.0878 1.0863 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 9 12 4 4 5 6 6 6 8 8 9 1 1 1 7 7 16 2 2 2 7 7 18 1 1 1 2 2 12 7 7 7 21 21 22 3 3 10 12 12 14 13 13 15 3 3 14 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 10 10 15 5 7 7 8 9 11 9 11 11 7 16 17 16 17 17 7 18 19 18 19 19 2 12 20 12 20 20 21 22 23 22 23 23 10 13 13 14 24 24 15 25 25 14 26 26 110.9017 110.901 106.4996 124.9162 117.457 117.4528 109.0143 109.0122 105.22 110.1216 111.6515 111.6524 112.4105 110.2333 105.7065 107.5892 110.9591 109.9562 112.4094 105.7056 110.2359 110.9602 107.5887 109.9551 110.5425 109.3303 108.8153 109.3309 108.8146 109.9958 110.751 109.9239 110.7503 108.368 108.6056 108.37 117.997 109.6825 132.3204 107.0662 126.2135 126.7203 106.648 126.9459 126.4061 110.1037 115.5534 134.3429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002 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 10 10 10 8 8 8 10 10 10 9 9 9 15 15 12 12 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 8 8 8 9 9 9 1 1 2 2 20 20 3 3 10 10 12 12 24 24 13 13 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 10 9 9 9 10 10 10 12 12 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 16 17 2 12 20 7 18 19 1 12 20 10 13 14 26 8 9 11 8 9 11 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 21 22 23 3 13 3 13 3 13 14 24 14 24 15 25 15 25 3 26 3 55.4309 -64.5939 176.6222 -61.495 178.1025 57.9462 -55.4343 -176.6257 64.5908 61.4969 -178.1009 -57.9447 179.9995 0.0003 -0.0004 179.9992 32.1464 152.385 -87.7343 -152.4084 -32.1698 87.7109 71.186 -167.2685 -46.9479 -48.3667 73.1787 -166.5007 -172.9935 -51.448 68.8726 -71.1856 46.9472 167.2668 48.3683 166.5011 -73.1793 172.9946 -68.8726 51.447 60.272 179.9924 -60.2853 -57.8454 61.8749 -178.4028 178.3875 -61.8922 57.8302 60.5686 -119.4325 -60.5721 119.4269 -180.0015 -0.0025 -0.0001 -180.0001 -179.9991 0.0009 -0.0002 -179.9996 179.9999 0.0004 0.0004 -179.9991 179.9998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 202.0999999999999 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327287 0.000000 2.842265 2.842349 0.000000 3.331383 4.016293 4.923906 0.000000 4.016817 3.331556 4.924616 2.163045 0.000000 3.132701 3.132518 4.626101 1.215016 1.215030 0.000000 2.471762 2.471700 4.566051 2.366760 2.366717 1.552286 0.000000 1.433630 2.819599 4.170349 2.737754 3.602058 2.533057 1.544869 0.000000 2.819633 1.433624 4.170458 3.601916 2.737785 2.533008 1.544879 2.532970 0.000000 1.437299 1.437311 2.463997 4.311768 4.312120 3.748359 2.894210 2.411057 2.411023 0.000000 3.794895 3.794867 6.082467 3.091958 3.091576 2.452932 1.527692 2.528828 2.528835 4.217110 0.000000 2.347993 2.347999 1.401494 5.182815 5.183315 4.748714 4.219663 3.670808 3.670792 1.486045 5.634069 0.000000 3.525386 3.525338 2.283112 6.534786 6.535230 6.117139 5.491826 4.836781 4.836688 2.618778 6.834350 1.376419 0.000000 4.430460 4.430444 2.277861 7.103576 7.104145 6.787073 6.443591 5.833961 5.833927 3.728098 7.883273 2.255629 1.438183 0.000000 4.081769 4.081814 1.392661 6.236546 6.237248 5.995990 5.949326 5.472287 5.472353 3.619766 7.459189 2.223135 2.255692 1.373659 0.000000 2.080585 3.345142 4.858201 3.725853 4.500949 3.480303 2.197367 1.104072 2.947234 2.747443 2.675724 4.079936 5.048335 6.212381 6.076684 0.000000 1.985379 3.739881 4.589118 2.328182 3.841530 2.643114 2.219507 1.114114 3.489181 3.288162 2.973425 4.324472 5.487540 6.334044 5.847851 1.817860 0.000000 3.740007 1.985403 4.589400 3.841424 2.328197 2.643086 2.219520 3.489200 1.114108 3.288177 2.973373 4.324534 5.487474 6.334086 5.848068 4.003635 4.316358 0.000000 3.345025 2.080615 4.858230 4.500904 3.725811 3.480276 2.197370 2.947171 1.104070 2.747304 2.675770 4.079821 5.048125 6.212247 6.076669 2.947934 4.003594 1.817846 0.000000 2.100872 2.100881 3.427941 5.038282 5.038481 4.433939 3.258373 2.694288 2.694176 1.110650 4.294008 2.186226 2.863139 4.204286 4.408728 2.566728 3.679235 3.679115 2.566472 0.000000 4.173191 4.640486 6.621848 2.913260 3.508899 2.704344 2.192293 2.789964 3.502417 4.892050 1.100726 6.262469 7.482398 8.484141 7.998780 2.945947 2.819339 3.948120 3.727786 5.015611 0.000000 4.054985 4.054923 6.466549 4.073670 4.073238 3.442792 2.186587 2.805680 2.805550 4.309449 1.097830 5.790181 6.854626 8.037499 7.796384 2.506538 3.413866 3.413599 2.506398 4.098924 1.765811 0.000000 4.640541 4.173233 6.621905 3.509088 2.912556 2.704162 2.192285 3.502405 2.790076 4.892114 1.100733 6.262522 7.482439 8.484180 7.998827 3.727805 3.948081 2.819353 2.946223 5.015692 1.769728 1.765812 0.000000 4.034238 4.034149 3.324344 7.219713 7.220045 6.756657 5.921617 5.208313 5.208143 3.049816 7.130780 2.206136 1.072542 2.237208 3.288703 5.195399 5.934800 5.934600 5.195090 2.886670 7.808929 6.985330 7.808963 0.000000 5.449486 5.449454 3.317836 8.159955 8.160511 7.859208 7.499297 6.852732 6.852674 4.735490 8.923137 3.289334 2.237389 1.072757 2.202366 7.171045 7.339930 7.339930 7.170882 5.098964 9.528459 9.034815 9.528492 2.680415 0.000000 4.791978 4.792048 2.060444 6.485818 6.486609 6.338804 6.532472 6.135991 6.136108 4.492828 8.059690 3.196271 3.319629 2.267759 1.068254 6.850048 6.389808 6.390123 6.850096 5.371253 8.544179 8.505659 8.544227 4.338330 2.805131 0.000000 1.3990954 0.3545116 0.3330052 -14.21945 -10.01913 -9.98287 -9.96807 -9.96806 -9.95940 -9.95179 -9.92360 -9.91126 -9.90837 -1.17881 -1.02849 -1.01132 -1.00816 -0.94022 -0.80038 -0.74034 -0.71942 -0.66026 -0.64831 -0.64333 -0.59655 -0.55316 -0.52505 -0.51216 -0.50768 -0.49621 -0.48636 -0.48562 -0.45299 -0.44050 -0.42660 -0.41941 -0.40712 -0.39636 -0.38881 -0.38007 -0.37866 -0.37054 -0.35949 -0.35615 -0.32280 -0.30444 -0.28329 -0.28158 -0.25953 -0.25284 -0.24847 -0.23941 -0.22799 -0.21106 -0.10909 -0.04136 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82923 -18.80523 -18.80522 -18.77997 -18.77996 -14.21945 -10.01913 -9.98287 -9.96807 -9.96806 -9.95940 -9.95179 -9.92360 -9.91126 -9.90837 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13235 0.85932 0.94769 0.89266 1.00673 1.28084 1.14997 0.20739 0.41213 0.31225 1.13235 0.85932 0.94769 0.89267 1.00638 1.27969 1.15147 0.20694 0.41135 0.31347 1.13241 0.85921 0.96375 0.88842 1.12184 1.08685 1.21026 0.24675 0.23875 0.43931 1.13260 0.85891 0.98298 0.91263 1.05274 1.27310 1.02310 0.34521 0.37569 0.22169 1.13260 0.85891 0.98298 0.91263 1.05254 1.27123 1.02516 0.34513 0.37455 0.22295 1.15956 0.83056 0.90877 0.53406 0.97248 1.03292 0.95886 0.28665 0.17421 0.01176 1.17442 0.81387 0.74631 0.46814 0.90060 0.73215 0.91853 0.00627 -0.02392 -0.01539 1.17435 0.81409 0.74303 0.63389 0.72849 0.95958 0.92433 0.06134 0.20080 0.15290 1.17435 0.81409 0.74304 0.63389 0.72854 0.96005 0.92381 0.06140 0.20150 0.15215 1.17447 0.81398 0.76086 0.57514 0.86563 0.94097 0.71777 0.03916 0.20273 0.03460 1.17417 0.81432 0.72238 0.71856 0.86869 0.92136 0.94775 0.13429 0.19433 0.24068 1.17433 0.81397 0.76886 0.31239 0.95035 0.72531 0.88445 -0.13729 -0.10233 0.21664 1.17431 0.81418 0.75046 0.52929 0.89782 0.95037 0.80332 0.04985 0.20442 0.26886 1.17433 0.81423 0.75484 0.46686 0.95243 0.88420 0.81014 0.18403 -0.03661 0.26744 1.17443 0.81411 0.77722 0.44311 0.72141 0.99197 0.84618 0.04263 0.13528 0.22894 0.51423 0.29089 0.50269 0.22216 0.50269 0.22214 0.51424 0.29090 0.51544 0.26742 0.50835 0.24193 0.50961 0.26058 0.50834 0.24192 0.51818 0.21556 0.51685 0.22082 0.51857 0.21393 0.1641 -5.4880 -0.0153 5.4905 -71.7512 -83.5767 -93.0274 -11.6227 -0.0121 0.0156 11.0339 -0.7916 -10.2423 -11.6227 -0.0121 0.0156 -55.5185 1.1177 -0.1198 -32.4442 -17.4290 -0.1360 6.5952 0.4930 -0.0710 -0.1325 -3012.8008 -610.2180 -403.3638 -81.1791 -1.0100 -42.3735 -0.1597 -1.4819 -0.5076 -643.7564 -679.8474 -188.9531 0.0773 -0.4193 -16.4830 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 0 202.0999999999999 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415054 0.000000 2.948859 2.948908 0.000000 3.300726 4.048309 5.104610 0.000000 4.048607 3.300906 5.105075 2.275155 0.000000 3.100344 3.100276 4.786142 1.282970 1.282975 0.000000 2.503052 2.503029 4.744807 2.450232 2.450183 1.578137 0.000000 1.468261 2.875141 4.328104 2.784670 3.675789 2.541507 1.543288 0.000000 2.875153 1.468264 4.328151 3.675696 2.784670 2.541467 1.543278 2.530244 0.000000 1.469258 1.469270 2.478616 4.290295 4.290547 3.689200 2.890986 2.419458 2.419460 0.000000 3.861862 3.861858 6.279954 3.164414 3.164145 2.480902 1.544270 2.554440 2.554445 4.271377 0.000000 2.409508 2.409526 1.406982 5.246844 5.247192 4.780649 4.275440 3.722337 3.722347 1.484325 5.719908 0.000000 3.577078 3.577062 2.282765 6.600334 6.600649 6.144395 5.514094 4.851959 4.851935 2.624950 6.879106 1.385144 0.000000 4.515298 4.515294 2.284687 7.253064 7.253453 6.901787 6.543148 5.916082 5.916075 3.748429 7.998371 2.278549 1.447788 0.000000 4.192951 4.192980 1.402431 6.445289 6.445752 6.178474 6.126461 5.624832 5.624861 3.648416 7.652975 2.251049 2.272173 1.384866 0.000000 2.127338 3.334491 4.944772 3.808898 4.551794 3.488762 2.158540 1.113207 2.854277 2.719741 2.699555 4.060746 4.971713 6.199262 6.146706 0.000000 2.058673 3.829747 4.873074 2.406596 3.951789 2.682268 2.191781 1.099300 3.483503 3.338879 2.886735 4.466898 5.597400 6.540772 6.141720 1.811911 0.000000 3.829771 2.058661 4.873143 3.951719 2.406531 2.682227 2.191784 3.483512 1.099297 3.338876 2.886756 4.466905 5.597353 6.540753 6.141763 3.882288 4.318306 0.000000 3.334488 2.127372 4.944825 4.551761 3.808825 3.488722 2.158523 2.854272 1.113205 2.719750 2.699545 4.060765 4.971698 6.199266 6.146745 2.730035 3.882278 1.811896 0.000000 2.113750 2.113751 3.412223 5.005483 5.005637 4.357003 3.205581 2.645774 2.645750 1.117918 4.312796 2.141914 2.799307 4.158769 4.390223 2.462638 3.647680 3.647640 2.462619 0.000000 4.196940 4.684380 6.793533 2.942232 3.568341 2.710384 2.193359 2.796553 3.515167 4.916837 1.103740 6.323229 7.508092 8.580883 8.171682 3.006362 2.692264 3.871609 3.732554 5.015551 0.000000 4.134279 4.134382 6.643242 4.142791 4.142631 3.465606 2.183243 2.816287 2.816438 4.381707 1.104312 5.866032 6.875685 8.118334 7.958949 2.502020 3.294247 3.294472 2.502188 4.135716 1.790511 0.000000 4.684380 4.196844 6.793531 3.568781 2.941956 2.710490 2.193348 3.515162 2.796432 4.916757 1.103736 6.323163 7.507986 8.580810 8.171664 3.732501 3.871654 2.692169 3.006152 5.015414 1.792717 1.790530 0.000000 4.045093 4.045055 3.333782 7.223009 7.223254 6.714187 5.856740 5.141204 5.141152 3.035544 7.082261 2.210244 1.088552 2.272803 3.326287 5.021698 5.944845 5.944753 5.021652 2.784490 7.745773 6.907101 7.745624 0.000000 5.548205 5.548196 3.334661 8.326347 8.326731 7.989620 7.607012 6.942484 6.942469 4.776828 9.043768 3.332040 2.274371 1.087835 2.211215 7.160623 7.555700 7.555666 7.160619 5.072718 9.632285 9.116470 9.632199 2.752500 0.000000 4.949004 4.949049 2.112183 6.791413 6.791928 6.620815 6.797176 6.364358 6.364408 4.557130 8.340572 3.252781 3.351301 2.280586 1.086348 6.995940 6.777606 6.777684 6.995998 5.390049 8.806968 8.748330 8.806985 4.389284 2.791546 0.000000 1.3757988 0.3405892 0.3221606 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= 168 168 168 168 168 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 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= 6328 NPrTT= 32733 LenC2= 5798 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -778.992288931432 -778.994059318285 -0.001770386853 -779.298814574480 -0.304755256195 -779.313377511630 -0.014562937150 -779.321403040505 -0.008025528876 -779.324293122495 -0.002890081990 -779.324493043958 -0.000199921463 -779.324497232501 -0.000004188543 -779.324498439676 -0.000001207176 -779.324540731519 -0.000042291843 -779.324540684110 0.000000047409 -779.324540498198 0.000000185912 -779.324540980627 -0.000000482428 -779.324541040729 -0.000000060102 -779.324541041372 -0.000000000643 -779.324541041494 -0.000000000122 -779.324541041495 -0.000000000001 -779.324541041 17 7.769069147937e+02 -3.939292319966e+03 1.326053655252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45517130e-02 -2.15914382e+00 -6.03892368e-03 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015764751 0.007681970 0.017215698 -0.015739978 0.007782014 -0.017199194 0.003041092 -0.005877046 -0.000015689 0.011076672 0.041299814 0.085210089 0.011268020 0.041751490 -0.084949239 -0.020457517 -0.065944717 -0.000212872 -0.001180559 -0.019235929 -0.000065452 0.007423438 0.008066810 0.012094741 0.007447826 0.008135370 -0.012034563 -0.005880251 0.009287325 0.000020243 0.012190877 -0.002056946 0.000000124 0.007260591 -0.012622045 -0.000028552 -0.000629722 0.006300387 0.000018416 -0.001016054 -0.002853128 -0.000009355 0.001883824 0.004861473 0.000015641 0.005598654 -0.005268471 -0.002179585 0.006588262 -0.007382083 -0.007991497 0.006574422 -0.007424280 0.007960586 0.005587667 -0.005280294 0.002168978 -0.003174476 -0.003901087 -0.000015065 -0.000233498 0.001952217 0.003214020 -0.003569038 -0.003684993 -0.000009929 -0.000231380 0.001969804 -0.003198797 0.000295506 -0.011461872 -0.000034127 -0.011014354 0.001621208 -0.000004780 -0.007345273 0.012283010 0.000030159 0.085210089 0.018485136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.345091354755 -779.345349923177 -0.000258568423 -779.345317145201 0.000032777977 -779.345371975959 -0.000054830758 -779.345373201155 -0.000001225196 -779.345362352680 0.000010848475 -779.345362078103 0.000000274577 -779.345362101058 -0.000000022954 -779.345362619721 -0.000000518663 -779.345362689109 -0.000000069388 -779.345362691973 -0.000000002864 -779.345362692075 -0.000000000102 -779.345362692059 0.000000000016 -779.345362692060 -0.000000000001 -779.345362692 14 7.759886447581e+02 -3.906834145007e+03 1.310486432291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831182 -18.808943 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0.456269 0.485043 0.506321 0.525163 0.538223 0.559209 0.582426 0.587291 0.614686 0.622055 0.628165 0.664446 0.688048 0.711932 0.728681 0.737817 0.765677 0.779931 0.793407 0.805250 0.830717 0.865816 0.880905 0.894351 0.902240 0.905403 0.911809 0.950600 0.985352 1.008829 1.022726 1.037834 1.052625 1.101699 1.103325 1.109619 1.123623 1.150231 1.169653 1.184860 1.243328 1.244293 1.317916 1.346326 1.363524 1.439696 1.615703 1.688569 1.738005 1.770348 1.824336 22.348977 22.425227 22.444810 22.547622 22.556947 22.597369 22.618134 22.633849 22.711822 31.276545 41.449413 41.505208 41.511577 41.539622 41.543051 29.115593 29.115772 29.117324 29.116636 29.116615 22.047862 15.959972 15.957944 15.956955 15.957394 15.954117 15.956315 15.955906 15.954899 15.955687 2.520171 2.465076 2.340849 2.830922 2.690883 1.597331 1.819073 1.747403 1.642330 1.654610 2.005043 1.835615 1.624025 1.723677 2.076663 1.420347 1.446897 1.718387 1.636850 2.245719 1.493195 1.489569 1.645899 1.604553 1.415452 1.393510 1.443081 1.322312 1.350775 1.442185 1.489019 2.301121 2.179640 2.164020 2.481306 2.348656 1.626820 2.580034 2.197197 2.357777 1.387337 2.809806 1.964066 1.604220 2.283680 2.323943 1.336004 2.097591 1.899151 1.829581 1.474414 1.311850 1.384235 1.385462 1.334748 1.663563 1.653618 1.705631 2.671284 1.663595 1.620220 2.301796 1.850973 1.503888 1.901344 1.689661 1.407198 2.463177 1.334072 1.396952 1.657669 1.802639 1.464258 1.919417 1.699541 1.839409 1.473909 2.241553 2.406392 1.950115 1.450214 1.620702 1.934941 1.886384 1.895451 1.378462 2.230121 2.323257 1.711758 2.273114 1.942747 1.884476 2.584224 1.892709 2.460413 2.472848 1.789809 2.321638 2.360425 2.321507 2.248454 3.222725 2.397057 2.491365 2.598968 2.433720 2.309887 2.598066 2.508057 2.733968 2.666053 2.707083 2.868343 2.745663 2.892389 2.785970 2.957396 2.732610 2.808186 2.885609 2.923004 2.876892 2.806335 2.727295 2.790657 2.819503 2.904449 2.687626 2.769171 2.840312 2.728918 3.247993 2.897550 3.070106 3.669801 2.949471 3.220615 4.839497 5.269832 5.330560 5.251592 5.222368 57.402458 57.401570 57.419113 57.403613 57.398661 57.396608 57.381285 57.387775 57.387155 80.070838 105.849794 105.844018 105.843707 105.839253 105.846810 7.759886447581D+02 PT977.900S Fri Feb 9 07:43:11 2018 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 O O O O O N C C C C C C C C C H H H H H H H H H H H -0.201331 -0.201327 -0.187547 -0.178662 -0.178698 0.130172 0.279026 -0.392811 -0.392817 -0.125330 -0.736516 0.393316 -0.442876 -0.271882 -0.175276 0.194874 0.275150 0.275163 0.194862 0.217147 0.249725 0.229806 0.249737 0.266258 0.262336 0.267503 0.00000 -14.20900 -10.02271 -9.99140 -9.97244 -9.97243 -9.96460 -9.95813 -9.92990 -9.91818 -9.91475 -1.11664 -1.02318 -0.99243 -0.96428 -0.93018 -0.79674 -0.73863 -0.71608 -0.65912 -0.64475 -0.64468 -0.60352 -0.55234 -0.52342 -0.51266 -0.49338 -0.48330 -0.47903 -0.47048 -0.44982 -0.44158 -0.42313 -0.41590 -0.40295 -0.39550 -0.38784 -0.37988 -0.37950 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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 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 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1.10519 1.09989 1.20877 0.24274 0.25383 0.44115 1.13277 0.85881 0.99248 0.93463 1.04239 1.25951 0.98356 0.36043 0.39463 0.23723 1.13277 0.85881 0.99248 0.93463 1.04217 1.25743 0.98586 0.36035 0.39345 0.23852 1.15977 0.83048 0.90793 0.60652 0.94548 1.00215 0.93061 0.29823 0.17016 0.01277 1.17449 0.81386 0.74685 0.47391 0.89547 0.70960 0.91916 0.01056 0.00198 0.00074 1.17438 0.81407 0.74244 0.63414 0.73713 0.93427 0.92844 0.06307 0.17629 0.16174 1.17438 0.81407 0.74244 0.63414 0.73722 0.93475 0.92787 0.06319 0.17696 0.16097 1.17452 0.81396 0.75572 0.59450 0.85743 0.93384 0.71088 0.04158 0.18955 0.04099 1.17421 0.81432 0.72268 0.72302 0.85937 0.91622 0.94766 0.12916 0.17902 0.23388 1.17435 0.81397 0.76913 0.32197 0.94411 0.72384 0.88535 -0.14786 -0.08925 0.21651 1.17434 0.81418 0.75032 0.54069 0.88900 0.94537 0.79918 0.04454 0.20359 0.26986 1.17436 0.81425 0.75438 0.47809 0.94324 0.87987 0.80592 0.17416 -0.03270 0.26816 1.17447 0.81414 0.77590 0.45629 0.71367 0.98593 0.84046 0.04231 0.12790 0.23127 0.51010 0.30529 0.50883 0.21399 0.50883 0.21398 0.51010 0.30528 0.51235 0.28198 0.50653 0.24487 0.50673 0.27150 0.50653 0.24486 0.51151 0.23166 0.51025 0.23470 0.50980 0.22743 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 O O O O O N C C C C C C C C C H H H H H H H H H H H -0.206265 -0.206270 -0.196954 -0.196454 -0.196476 0.135882 0.253381 -0.365973 -0.365994 -0.112967 -0.699542 0.387882 -0.431059 -0.259731 -0.162342 0.184614 0.277172 0.277187 0.184617 0.205665 0.248603 0.221766 0.248610 0.256832 0.255048 0.262767 0.00000 -1.30996425e-02 -2.35325886e+00 -6.65292918e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0333 -5.9814 -0.0169 5.9815 -70.3530 -84.3261 -93.6102 -12.9902 -0.0156 0.0128 12.4101 -1.5630 -10.8471 -12.9902 -0.0156 0.0128 -62.7510 -5.6117 -0.1457 -33.7450 -19.0966 -0.1501 7.8091 -2.5875 -0.0733 -0.1390 -3103.7185 -613.3440 -416.9884 -98.9228 -1.1155 -36.4608 -0.1464 -1.5229 -0.4916 -662.9890 -701.7949 -191.6595 0.0554 -0.4340 -14.1789 0 -779.3453627 3.409E-9 3.902E-4 9.2266382,-1.1620596,-8.0645786,-9.657899,-0.0116109,0.0094961 C01 [X(C9H11N1O5)] -0.0130996 -2.3532589 -0.0066529 @ -0.000089641 0.000506911 0.000068103 -0.000090663 0.000502256 -0.000063812 0.000189231 0.000523209 0.000001499 -0.000076391 -0.000239660 -0.000622756 -0.000077673 -0.000242639 0.000621748 0.000004442 -0.000735589 -0.000002982 0.000697934 0.002203699 0.000006653 0.000214348 -0.000696887 0.000180035 0.000214642 -0.000696137 -0.000179571 -0.000764793 -0.000406155 -0.000001871 -0.000301592 -0.000132333 -0.000001556 0.000075921 0.000546671 0.000000627 -0.000608579 -0.000139791 -0.000000874 -0.000145803 -0.000603700 -0.000001758 0.000852400 -0.000496682 -0.000000961 0.000020904 0.000051893 -0.000016759 -0.000222222 -0.000038633 0.000069390 -0.000220295 -0.000037240 -0.000070655 0.000021134 0.000052312 0.000014294 -0.000055360 0.000175076 0.000000737 0.000053372 -0.000055585 0.000008586 0.000094254 0.000076593 0.000001369 0.000053187 -0.000056446 -0.000009672 0.000005814 0.000015771 0.000000465 0.000025455 0.000016845 0.000000107 0.000129972 -0.000093757 -0.000000384 202.0999999999999 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000251434 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17262.inp" -scrdir="/scratch/" chk=000251434-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 000251434 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.002203 0.000390 0.014751 0.004221 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.227629e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.0137491847 172 404 172 56 56 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 0 202.0999999999999 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415054 0.000000 2.948859 2.948907 0.000000 3.300727 4.048309 5.104610 0.000000 4.048607 3.300906 5.105075 2.275155 0.000000 3.100344 3.100276 4.786141 1.282970 1.282976 0.000000 2.503052 2.503030 4.744807 2.450232 2.450183 1.578137 0.000000 1.468261 2.875141 4.328104 2.784670 3.675789 2.541506 1.543288 0.000000 2.875153 1.468264 4.328150 3.675696 2.784670 2.541467 1.543279 2.530244 0.000000 1.469258 1.469270 2.478615 4.290295 4.290547 3.689199 2.890986 2.419457 2.419460 0.000000 3.861862 3.861858 6.279953 3.164413 3.164145 2.480902 1.544270 2.554439 2.554445 4.271376 0.000000 2.409508 2.409527 1.406981 5.246844 5.247193 4.780649 4.275440 3.722337 3.722347 1.484326 5.719909 0.000000 3.577078 3.577061 2.282765 6.600334 6.600649 6.144394 5.514094 4.851959 4.851934 2.624950 6.879105 1.385144 0.000000 4.515297 4.515294 2.284687 7.253064 7.253453 6.901787 6.543147 5.916081 5.916074 3.748428 7.998371 2.278549 1.447788 0.000000 4.192951 4.192980 1.402431 6.445289 6.445753 6.178475 6.126462 5.624832 5.624862 3.648417 7.652975 2.251049 2.272173 1.384866 0.000000 2.127337 3.334491 4.944772 3.808898 4.551794 3.488761 2.158540 1.113207 2.854278 2.719740 2.699555 4.060746 4.971712 6.199261 6.146706 0.000000 2.058673 3.829748 4.873074 2.406596 3.951790 2.682268 2.191782 1.099300 3.483504 3.338879 2.886735 4.466898 5.597400 6.540772 6.141721 1.811911 0.000000 3.829770 2.058662 4.873143 3.951719 2.406530 2.682227 2.191784 3.483511 1.099296 3.338876 2.886756 4.466906 5.597353 6.540753 6.141763 3.882287 4.318306 0.000000 3.334488 2.127372 4.944825 4.551761 3.808825 3.488723 2.158523 2.854272 1.113206 2.719750 2.699546 4.060766 4.971698 6.199266 6.146745 2.730035 3.882279 1.811896 0.000000 2.113750 2.113751 3.412223 5.005483 5.005637 4.357003 3.205581 2.645774 2.645750 1.117918 4.312796 2.141915 2.799307 4.158768 4.390223 2.462638 3.647680 3.647640 2.462619 0.000000 4.196940 4.684380 6.793533 2.942232 3.568340 2.710384 2.193359 2.796553 3.515168 4.916837 1.103739 6.323229 7.508092 8.580883 8.171682 3.006362 2.692264 3.871608 3.732554 5.015551 0.000000 4.134279 4.134382 6.643241 4.142792 4.142631 3.465607 2.183243 2.816288 2.816438 4.381707 1.104313 5.866032 6.875684 8.118334 7.958950 2.502020 3.294248 3.294472 2.502188 4.135716 1.790511 0.000000 4.684379 4.196844 6.793531 3.568781 2.941956 2.710490 2.193348 3.515161 2.796432 4.916757 1.103736 6.323163 7.507985 8.580809 8.171664 3.732501 3.871654 2.692168 3.006152 5.015414 1.792717 1.790530 0.000000 4.045092 4.045054 3.333781 7.223009 7.223254 6.714187 5.856740 5.141204 5.141151 3.035544 7.082260 2.210243 1.088552 2.272803 3.326287 5.021698 5.944845 5.944753 5.021651 2.784490 7.745773 6.907100 7.745623 0.000000 5.548205 5.548195 3.334660 8.326348 8.326732 7.989619 7.607012 6.942483 6.942468 4.776828 9.043768 3.332039 2.274371 1.087835 2.211215 7.160623 7.555700 7.555667 7.160619 5.072718 9.632284 9.116469 9.632198 2.752500 0.000000 4.949003 4.949049 2.112183 6.791413 6.791928 6.620815 6.797175 6.364357 6.364408 4.557129 8.340571 3.252780 3.351300 2.280586 1.086347 6.995939 6.777605 6.777684 6.995998 5.390049 8.806967 8.748330 8.806984 4.389283 2.791545 0.000000 C9H11NO5 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 0 202.0999999999999 AuxInfo=1/0/N:11,14,13,15,8,9,12,10,7,6,4,5,3,1,2/E:(5,6)(11,12)(14,15)/CRV:2.3,3.3,4.3,7.3,11.1,12.1/rA:26OOOO1O1NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s6;s1s7;s2s7;s1s2;s7;s3s10;s12;s13;s3s14;s8;s8;s9;s9;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3757991 0.3405892 0.3221606 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= 6328 NPrTT= 32733 LenC2= 5798 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -778.998609379994 -779.119151942590 -0.120542562596 -779.313369817502 -0.194217874912 -779.335164560386 -0.021794742884 -779.343351171207 -0.008186610821 -779.345123692753 -0.001772521545 -779.345359796882 -0.000236104129 -779.345364880913 -0.000005084031 -779.345370555665 -0.000005674752 -779.345362243585 0.000008312080 -779.345362408981 -0.000000165396 -779.345361985901 0.000000423080 -779.345362506813 -0.000000520912 -779.345362572426 -0.000000065613 -779.345362573447 -0.000000001020 -779.345362573557 -0.000000000110 -779.345362573576 -0.000000000019 -779.345362574 17 7.759886471258e+02 -3.906834216711e+03 1.310486457827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 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= 8.02D-15 1.23D-09 XBig12= 2.02D+02 1.11D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 5.21D+02 8.70D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 6.36D-01 1.25D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 2.95D-04 2.15D-03. 62 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 6.01D-08 3.23D-05. 8 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 2.68D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 8.18D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.647 -5.456 110.751 -0.002 0.002 91.403 219.427 0.937 211.503 -0.016 0.012 217.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1226.500S Fri Feb 9 07:48:24 2018 -18.83118 -18.80894 -18.80893 -18.78790 -18.78790 -14.20900 -10.02271 -9.99140 -9.97244 -9.97243 -9.96460 -9.95813 -9.92990 -9.91818 -9.91475 -1.11664 -1.02318 -0.99243 -0.96428 -0.93018 -0.79674 -0.73863 -0.71608 -0.65912 -0.64475 -0.64468 -0.60352 -0.55234 -0.52342 -0.51266 -0.49338 -0.48330 -0.47903 -0.47048 -0.44982 -0.44158 -0.42313 -0.41590 -0.40295 -0.39550 -0.38784 -0.37988 -0.37950 -0.37238 -0.36189 -0.36097 -0.32093 -0.30923 -0.29020 -0.27565 -0.25747 -0.25389 -0.24577 -0.24146 -0.23302 -0.21413 -0.12871 -0.04801 0.01076 0.01804 0.02655 0.05940 0.06776 0.07646 0.08459 0.09596 0.10352 0.11132 0.11807 0.12873 0.13146 0.14345 0.14526 0.15141 0.15151 0.15660 0.16939 0.17834 0.17877 0.19250 0.19364 0.21857 0.22522 0.24028 0.24119 0.25797 0.26307 0.27085 0.28915 0.30371 0.30706 0.31651 0.31972 0.33942 0.34014 0.34576 0.35354 0.35737 0.36179 0.37834 0.38418 0.39233 0.39731 0.43075 0.43483 0.44201 0.45627 0.48504 0.50632 0.52516 0.53822 0.55921 0.58243 0.58729 0.61469 0.62205 0.62816 0.66445 0.68805 0.71193 0.72868 0.73782 0.76568 0.77993 0.79341 0.80525 0.83072 0.86582 0.88091 0.89435 0.90224 0.90540 0.91181 0.95060 0.98535 1.00883 1.02273 1.03783 1.05262 1.10170 1.10333 1.10962 1.12362 1.15023 1.16965 1.18486 1.24333 1.24429 1.31791 1.34633 1.36352 1.43970 1.61570 1.68857 1.73800 1.77035 1.82434 22.34898 22.42523 22.44481 22.54762 22.55695 22.59737 22.61813 22.63385 22.71182 31.27654 41.44941 41.50521 41.51158 41.53962 41.54305 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 O O O O O N C C C C C C C C C H H H H H H H H H H H -0.206262 -0.206266 -0.196954 -0.196452 -0.196476 0.135881 0.253385 -0.365978 -0.365996 -0.112966 -0.699546 0.387885 -0.431060 -0.259731 -0.162344 0.184615 0.277173 0.277187 0.184617 0.205663 0.248602 0.221766 0.248610 0.256833 0.255047 0.262767 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 O O O O O N C C C C C C C C C -0.206262 -0.206266 -0.196954 -0.196452 -0.196476 0.135881 0.253385 0.095810 0.095808 0.092698 0.019433 0.387885 -0.174227 -0.004684 0.100423 0.00000 -6.49965938e-03 -2.35329796e+00 1.29842107e-04 1.48647493e+02 -5.45627910e+00 1.10751339e+02 -1.67348862e-03 1.79635925e-03 9.14030558e+01 -0.0007 -0.0005 -0.0004 2.3432 6.6825 13.6691 39.9646 43.4643 44.3328 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 39.8637 43.3870 44.3328 91.6018 129.7937 161.7461 201.4932 212.4663 258.3039 285.3699 326.3654 326.6271 346.0565 374.8512 443.7386 502.3434 519.9509 536.7241 593.0354 594.3998 667.6911 681.1877 741.7426 761.6546 786.9516 814.1284 852.1928 853.7997 860.9565 882.1489 883.6596 894.5199 921.4552 956.3678 992.6965 993.9357 1018.4426 1044.4900 1047.9654 1098.3433 1137.9053 1161.2554 1207.0146 1207.1351 1217.0331 1251.0275 1263.8406 1280.0742 1304.9148 1344.1291 1345.8835 1367.1865 1372.1258 1397.8259 1409.2609 1437.6315 1442.5795 1470.0733 1480.9676 1486.0160 1601.9171 2891.0513 2939.9348 2949.2906 2995.5222 3096.3259 3101.1769 3114.6715 3117.1086 3219.2240 3234.7951 3269.0678 6.4550 8.3677 7.2809 4.8032 6.5147 6.7231 1.0569 4.2152 2.7066 4.2613 3.6596 5.9905 4.5439 2.0892 4.4901 4.2760 4.9604 5.9201 8.2493 2.9523 5.4088 6.4271 1.2541 12.0183 3.7553 1.4783 3.4103 3.4865 6.0932 1.4435 5.1339 1.8094 4.2296 3.3716 2.0125 1.9079 1.6295 3.6992 2.6336 3.3402 1.6264 2.4694 1.2960 1.4552 12.0321 3.1859 2.2861 1.2189 1.1482 2.0570 1.2339 1.3726 2.0546 1.2146 3.7970 1.2852 1.0875 1.0798 1.0506 4.5569 6.7961 1.0831 1.0693 1.0700 1.0352 1.0999 1.1011 1.0922 1.0943 1.0936 1.0979 1.1086 0.0060 0.0093 0.0084 0.0237 0.0647 0.1036 0.0253 0.1121 0.1064 0.2045 0.2297 0.3765 0.3206 0.1730 0.5209 0.6358 0.7901 1.0048 1.7093 0.6146 1.4207 1.7571 0.4065 4.1078 1.3702 0.5773 1.4592 1.4975 2.6611 0.6619 2.3619 0.8530 2.1159 1.8169 1.1685 1.1105 0.9958 2.3778 1.7041 2.3741 1.2408 1.9620 1.1125 1.2493 10.5002 2.9377 2.1514 1.1768 1.1520 2.1896 1.3169 1.5116 2.2791 1.3983 4.4429 1.5650 1.3334 1.3749 1.3576 5.9288 10.2752 5.3336 5.4454 5.4834 5.4729 6.2128 6.2390 6.2426 6.2645 6.6772 6.7685 6.9802 0.0243 0.0924 1.6520 4.7062 2.3124 0.8061 0.0161 1.3442 0.4231 1.3499 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