Gaussian 09 GINC-KIMIK2029 CBGUSER 000218557 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18753.inp" -scrdir="/scratch/" chk=000218557.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 000218557 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 6 8 5 5 6 7 10 15 9 16 8 17 18 19 20 11 12 21 22 23 13 24 14 25 15 26 15 27 1.4526 1.4518 1.2212 1.2212 1.4931 1.5006 1.4906 1.4778 1.5208 1.1152 1.5432 1.112 1.1047 1.1007 1.1006 1.4033 1.4025 1.1009 1.1028 1.1025 1.3933 1.0946 1.3945 1.0932 1.4041 1.0951 1.4036 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 2 2 3 1 1 1 4 4 9 4 4 4 8 8 17 1 1 1 7 7 19 6 6 11 4 4 4 21 21 22 9 9 13 9 9 14 11 11 15 12 12 15 5 5 13 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 7 10 10 3 15 15 4 9 16 9 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 108.823 104.5742 112.2848 112.6247 124.5422 117.7306 117.7271 106.5761 109.955 104.1156 110.7814 114.672 110.4027 106.134 107.0173 112.548 111.3714 112.684 107.0054 105.9012 104.5859 107.0665 114.3277 113.4272 110.7411 119.2216 120.4087 120.33 114.7592 108.9083 109.0591 108.4741 108.5208 106.8307 120.1719 119.2639 120.5633 120.0253 119.8477 120.1184 119.0512 121.08 119.8688 119.1708 120.9961 119.8331 119.3725 119.3769 121.2505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 2 2 3 3 1 1 4 4 16 16 4 4 4 17 17 17 18 18 18 6 6 12 12 6 6 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 9 16 7 19 20 1 9 16 1 9 16 8 17 18 8 17 18 21 22 23 21 22 23 13 14 13 14 11 12 11 12 11 12 1 19 20 1 19 20 1 19 20 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 5 14 5 14 5 13 5 13 26.3433 -93.783 147.9399 -13.0472 -134.1611 108.2786 -28.5525 91.0394 -143.182 93.8675 -146.5406 -20.762 20.2182 -98.8113 143.9148 -101.9796 138.9908 21.717 -58.2698 179.9384 63.6971 59.4675 -62.3244 -178.5656 0.2251 -179.654 -179.8012 0.3197 -22.9345 159.3488 -140.4778 41.8054 91.388 -86.3288 -4.9269 109.6655 -122.0571 111.1997 -134.2078 -5.9304 -128.5385 -13.946 114.3314 -177.6004 2.7616 0.1182 -179.5197 177.611 -3.4555 -0.0803 178.8532 0.0022 179.9779 179.6354 -0.3889 -0.0766 179.8431 -179.0072 0.9125 179.9609 -0.1623 -0.015 179.8617 -179.9236 0.1997 0.1558 -179.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5968 LenP2D= 20350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00422 0.00494 0.00662 0.00807 0.01429 0.01648 0.02040 0.02071 0.02098 0.02102 0.02115 0.02126 0.02165 0.03051 0.03588 0.04721 0.05252 0.05559 0.05957 0.06825 0.07402 0.07448 0.08213 0.08400 0.08741 0.09773 0.10760 0.11206 0.12596 0.15625 0.15762 0.15996 0.16000 0.16000 0.16027 0.16269 0.16511 0.18620 0.20909 0.21409 0.22031 0.23043 0.23973 0.24999 0.25003 0.25245 0.26516 0.28462 0.30389 0.31515 0.32100 0.32276 0.32560 0.33177 0.33379 0.33412 0.33502 0.33584 0.33645 0.34155 0.34232 0.34307 0.34463 0.35284 0.36160 0.38641 0.41597 0.41929 0.45083 0.45206 0.45793 0.47539 0.73444 0.94854 RFO step: Lambda=-7.13680899D-08. 1 2 0.00087821 0.00000032 0.00000286 0.00000286 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.86295 2.81439 2.44149 2.44182 2.76654 2.82644 2.81145 2.80347 2.89295 2.08731 2.96412 2.08576 2.08086 2.08680 2.08783 2.67976 2.67936 2.10210 2.08434 2.08513 2.66089 2.06746 2.66134 2.06816 2.66979 2.06569 2.66872 2.06578 1.84389 1.79378 1.98600 1.99137 2.16230 2.06035 2.06053 1.85474 1.92239 1.84196 1.97367 1.93617 1.92889 1.82904 1.90187 1.92913 1.92673 1.97954 1.89592 1.83506 1.87405 1.91272 1.97190 1.95312 1.91326 2.09458 2.09896 2.08884 1.98683 1.90022 1.90470 1.89815 1.89158 1.87953 2.10361 2.07226 2.10714 2.10435 2.06693 2.11178 2.07016 2.12839 2.08463 2.06953 2.12923 2.08443 2.07677 2.07653 2.12988 0.49341 -1.65030 2.55061 -0.09665 -2.20087 2.00532 -0.69128 1.41977 -2.68496 1.47087 -2.70127 -0.52281 0.61525 -1.44700 2.75398 -1.54334 2.67760 0.59539 -1.00443 -3.12507 1.11103 1.04652 -1.07412 -3.12121 0.00345 -3.13635 -3.13857 0.00481 -0.54310 2.64175 -2.61536 0.56949 1.48542 -1.61291 -0.31747 1.72099 -2.39257 1.72782 -2.51690 -0.34727 -2.42313 -0.38467 1.78496 -3.10024 0.06149 -0.00165 -3.12311 3.10291 -0.05551 0.00444 3.12920 -0.00022 -3.13870 3.12083 -0.01765 -0.00523 3.13608 -3.12955 0.01176 -3.14040 -0.00065 -0.00184 3.13790 -3.14008 0.00336 0.00179 -3.13796 -0.00013 0.00003 0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00026 0.00000 0.00006 0.00006 0.00002 -0.00002 -0.00014 0.00011 0.00005 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00014 -0.00011 -0.00005 -0.00007 -0.00001 0.00004 0.00001 0.00003 -0.00010 0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00003 0.00003 -0.00006 0.00003 0.00005 0.00002 0.00005 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00003 0.00004 -0.00009 0.00004 0.00005 -0.00007 -0.00006 0.00013 0.00022 0.00029 0.00026 -0.00031 -0.00034 -0.00029 -0.00003 0.00001 -0.00020 0.00000 0.00004 -0.00017 -0.00021 -0.00027 -0.00034 -0.00026 -0.00031 -0.00038 -0.00032 -0.00030 -0.00032 -0.00030 -0.00028 -0.00030 0.00006 0.00007 0.00004 0.00004 0.00042 0.00041 0.00039 0.00038 0.00060 0.00058 0.00031 0.00029 0.00032 0.00036 0.00035 0.00037 0.00036 0.00034 0.00037 0.00000 -0.00008 0.00001 -0.00007 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00008 0.00008 0.00002 0.00005 0.00004 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00038 0.00008 -0.00004 -0.00004 0.00021 0.00001 -0.00004 -0.00004 0.00020 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00021 0.00004 0.00013 -0.00004 -0.00010 0.00006 0.00004 0.00005 0.00007 -0.00001 -0.00002 0.00009 -0.00017 0.00002 -0.00009 0.00016 -0.00019 0.00009 0.00002 -0.00009 -0.00002 0.00002 -0.00004 0.00002 0.00010 -0.00001 -0.00002 0.00002 0.00012 0.00011 0.00002 -0.00005 -0.00013 -0.00008 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00006 0.00004 0.00002 -0.00006 -0.00051 -0.00056 -0.00039 0.00043 0.00054 0.00041 0.00036 0.00047 0.00030 0.00041 0.00052 0.00035 -0.00007 0.00019 0.00013 -0.00024 0.00002 -0.00004 -0.00032 -0.00041 -0.00039 -0.00019 -0.00029 -0.00027 0.00003 0.00000 0.00011 0.00007 0.00060 0.00077 0.00050 0.00068 0.00053 0.00071 -0.00027 -0.00036 -0.00024 -0.00046 -0.00055 -0.00043 -0.00052 -0.00061 -0.00049 0.00004 0.00007 -0.00014 -0.00011 -0.00007 -0.00022 0.00011 -0.00004 0.00009 0.00005 0.00005 0.00002 -0.00002 -0.00009 0.00013 0.00006 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00007 0.00004 -0.00064 0.00008 0.00002 0.00002 0.00022 -0.00001 -0.00018 0.00006 0.00025 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 0.00001 0.00004 0.00003 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00021 0.00003 0.00017 -0.00003 -0.00008 0.00005 0.00003 0.00010 0.00013 0.00013 -0.00013 0.00004 -0.00023 0.00002 -0.00006 0.00016 -0.00016 -0.00002 0.00005 -0.00010 -0.00004 0.00000 -0.00001 0.00005 0.00008 0.00002 -0.00008 0.00005 0.00017 0.00013 0.00007 -0.00010 -0.00019 -0.00009 -0.00001 -0.00003 0.00005 -0.00002 -0.00005 0.00007 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 -0.00004 0.00006 -0.00029 -0.00027 -0.00014 0.00012 0.00020 0.00013 0.00033 0.00048 0.00010 0.00041 0.00056 0.00018 -0.00028 -0.00008 -0.00021 -0.00049 -0.00029 -0.00042 -0.00064 -0.00072 -0.00071 -0.00049 -0.00057 -0.00057 0.00010 0.00007 0.00014 0.00011 0.00102 0.00119 0.00089 0.00106 0.00113 0.00129 0.00004 -0.00007 0.00007 -0.00009 -0.00020 -0.00006 -0.00016 -0.00027 -0.00013 0.00003 -0.00001 -0.00013 -0.00018 -0.00008 -0.00025 0.00009 -0.00008 0.00009 0.00006 0.00013 0.00010 0.00000 -0.00004 0.00018 0.00013 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00003 0.00000 2.86231 2.81448 2.44151 2.44184 2.76676 2.82643 2.81127 2.80354 2.89320 2.08733 2.96416 2.08575 2.08086 2.08679 2.08781 2.67969 2.67937 2.10214 2.08437 2.08515 2.66095 2.06746 2.66134 2.06815 2.66974 2.06567 2.66875 2.06576 1.84410 1.79381 1.98617 1.99135 2.16222 2.06040 2.06056 1.85484 1.92252 1.84209 1.97354 1.93620 1.92865 1.82906 1.90182 1.92930 1.92657 1.97952 1.89597 1.83496 1.87401 1.91272 1.97190 1.95317 1.91334 2.09460 2.09888 2.08889 1.98700 1.90035 1.90477 1.89805 1.89139 1.87943 2.10359 2.07222 2.10719 2.10433 2.06687 2.11185 2.07012 2.12844 2.08463 2.06949 2.12928 2.08441 2.07675 2.07650 2.12994 0.49312 -1.65057 2.55047 -0.09653 -2.20068 2.00545 -0.69096 1.42025 -2.68486 1.47128 -2.70071 -0.52263 0.61496 -1.44708 2.75377 -1.54383 2.67731 0.59497 -1.00506 -3.12578 1.11032 1.04603 -1.07469 -3.12177 0.00355 -3.13629 -3.13842 0.00492 -0.54208 2.64294 -2.61447 0.57055 1.48654 -1.61162 -0.31743 1.72092 -2.39250 1.72773 -2.51711 -0.34733 -2.42329 -0.38494 1.78483 -3.10020 0.06148 -0.00179 -3.12328 3.10284 -0.05576 0.00453 3.12912 -0.00013 -3.13864 3.12096 -0.01755 -0.00522 3.13604 -3.12937 0.01189 -3.14043 -0.00065 -0.00184 3.13794 -3.14009 0.00332 0.00182 -3.13796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000016 0.003010 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 6 8 5 5 6 7 10 15 9 16 8 17 18 19 20 11 12 21 22 23 13 24 14 25 15 26 15 27 1.515 1.4893 1.292 1.2922 1.464 1.4957 1.4878 1.4835 1.5309 1.1046 1.5685 1.1037 1.1011 1.1043 1.1048 1.4181 1.4179 1.1124 1.103 1.1034 1.4081 1.0941 1.4083 1.0944 1.4128 1.0931 1.4122 1.0932 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 6 7 2 2 3 1 1 1 4 4 9 4 4 4 8 8 17 1 1 1 7 7 19 6 6 11 4 4 4 21 21 22 9 9 13 9 9 14 11 11 15 12 12 15 5 5 13 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 7 10 10 3 15 15 4 9 16 9 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 105.647 102.7759 113.7894 114.0973 123.8909 118.0495 118.0596 106.2688 110.1447 105.5366 113.0831 110.9343 110.517 104.7961 108.9694 110.5313 110.3935 113.4192 108.6281 105.141 107.3753 109.5909 112.9818 111.9054 109.6219 120.0105 120.2617 119.6817 113.8367 108.8747 109.1314 108.7562 108.3796 107.6889 120.5278 118.7317 120.7303 120.5703 118.4263 120.9963 118.6113 121.9477 119.4408 118.5753 121.9958 119.4289 118.9902 118.9766 122.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 2 2 3 3 1 1 4 4 16 16 4 4 4 17 17 17 18 18 18 6 6 12 12 6 6 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 9 16 7 19 20 1 9 16 1 9 16 8 17 18 8 17 18 21 22 23 21 22 23 13 14 13 14 11 12 11 12 11 12 1 19 20 1 19 20 1 19 20 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 5 14 5 14 5 13 5 28.2704 -94.5552 146.1393 -5.5376 -126.1008 114.8963 -39.6077 81.3466 -153.8367 84.2744 -154.7713 -29.9547 35.251 -82.9071 157.7912 -88.4267 153.4151 34.1135 -57.5494 -179.0531 63.6575 59.9611 -61.5426 -178.8319 0.1978 -179.6998 -179.8267 0.2757 -31.1175 151.3612 -149.8491 32.6295 85.1082 -92.4132 -18.1897 98.6052 -137.0841 98.9971 -144.208 -19.8973 -138.8349 -22.04 102.2707 -177.6304 3.5233 -0.0946 -178.9409 177.7838 -3.1805 0.2543 179.29 -0.0127 -179.8341 178.8104 -1.011 -0.2994 179.6844 -179.3101 0.6737 -179.9316 -0.0373 -0.1057 179.7887 -179.9131 0.1926 0.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.863261 0.000000 7.258140 2.161911 0.000000 2.361550 7.284738 6.970873 0.000000 6.423864 1.221172 1.221225 6.490031 0.000000 1.452620 6.435405 6.440289 1.493083 5.778265 0.000000 2.391036 7.573580 7.475318 1.500553 6.905278 2.368228 0.000000 1.451846 7.379814 7.714794 2.433132 6.929943 2.361962 1.543210 0.000000 2.435364 4.946316 4.945727 2.480645 4.258245 1.520844 3.164683 3.185161 0.000000 3.196006 8.619796 8.205985 1.490637 7.789356 2.477755 2.488897 3.346885 3.734438 0.000000 2.753764 4.130203 4.723917 3.683753 3.761671 2.523096 4.004366 3.538168 1.403302 4.952158 0.000000 3.721843 4.725946 4.131291 2.918017 3.763410 2.537581 3.784634 4.262762 1.402515 4.083673 2.433940 0.000000 4.135060 2.738488 3.576316 4.829742 2.488204 3.808798 5.131940 4.781991 2.423989 6.148978 1.393255 2.811796 0.000000 4.837385 3.575830 2.738252 4.271269 2.487804 3.818352 4.961237 5.343018 2.422571 5.470306 2.808925 1.394469 2.446765 0.000000 4.989233 2.314021 2.314023 5.052649 1.477819 4.300553 5.522617 5.546731 2.780426 6.352111 2.410962 2.413027 1.404145 1.403613 0.000000 2.035643 6.879369 6.869296 2.205211 6.229000 1.115171 3.309077 3.222806 2.176943 2.585583 3.063791 3.042285 4.301859 4.286689 4.782446 0.000000 3.093947 7.055744 6.866595 2.113041 6.365143 2.921827 1.112020 2.206537 3.198234 3.314997 3.961413 3.559387 4.856253 4.531900 5.088485 3.977733 0.000000 3.219410 8.646914 8.474095 2.177912 7.957331 3.286540 1.104698 2.217373 4.231232 2.561984 5.102083 4.758180 6.234818 5.955090 6.591380 4.072307 1.781991 0.000000 2.030807 8.385006 8.797598 3.143602 7.985235 3.145739 2.234374 1.100668 4.179520 3.651433 4.480947 5.292988 5.759731 6.415101 6.601858 3.781358 3.048864 2.435120 0.000000 2.063303 6.839643 7.369275 3.223726 6.515502 2.989728 2.223404 1.100644 3.335364 4.343158 3.322334 4.411352 4.385696 5.262718 5.240854 3.935105 2.388524 2.949549 1.811337 0.000000 3.060621 9.197766 8.989187 2.192871 8.464319 2.792001 2.811879 3.247831 4.252546 1.100943 5.291252 4.870324 6.596072 6.262088 6.996303 2.734152 3.835333 2.738960 3.231809 4.335589 0.000000 4.084934 9.282479 8.711445 2.122148 8.393876 3.421718 2.747068 3.909608 4.532891 1.102780 5.789385 4.682354 6.917737 6.017011 7.002000 3.660779 3.417388 2.444751 4.151715 4.861793 1.788193 0.000000 3.752968 8.611542 8.060394 2.123861 7.724414 2.749518 3.432898 4.215310 3.846285 1.102494 5.129601 3.997523 6.244995 5.349489 6.323546 2.490147 4.141155 3.632625 4.586407 5.168451 1.788487 1.770785 0.000000 2.363254 4.811307 5.697983 3.981702 4.651071 2.707107 4.097010 3.225364 2.160787 5.145115 1.094557 3.419570 2.165665 3.903308 3.410924 3.169935 4.232680 5.138075 3.996063 2.951401 5.260019 6.039965 5.429410 0.000000 4.093905 5.694346 4.804128 2.634004 4.646248 2.741418 3.711473 4.523287 2.165234 3.555707 3.422400 1.093183 3.904829 2.160893 3.408176 3.146951 3.541953 4.518703 5.485946 4.863284 4.493499 4.000335 3.355312 4.316727 0.000000 4.773061 2.429805 3.906847 5.785291 2.695652 4.693201 5.950553 5.396421 3.423897 7.102641 2.171524 3.906719 1.095051 3.433723 2.168471 5.147643 5.673768 7.043575 6.296935 4.853434 7.460823 7.896676 7.235724 2.515141 4.999772 0.000000 5.825061 3.905761 2.428768 4.947457 2.694617 4.707242 5.688100 6.258222 3.422344 6.041531 3.903916 2.171801 3.433628 1.095127 2.167673 5.126018 5.176326 6.600860 7.332264 6.206227 6.933339 6.461159 5.830498 4.998355 2.507039 4.328536 0.000000 1.6377141 0.2893882 0.2644747 -9.99136 -9.96422 -9.95421 -9.94125 -9.93131 -9.93005 -9.92991 -9.92661 -9.92271 -9.92135 -1.16778 -0.99685 -0.97717 -0.84218 -0.81809 -0.75082 -0.70558 -0.70342 -0.66453 -0.62613 -0.58056 -0.56319 -0.55776 -0.52885 -0.49804 -0.49725 -0.47380 -0.45875 -0.45237 -0.43587 -0.43008 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1.80527 22.26943 22.47621 22.52069 22.55067 22.55925 22.59775 22.61172 22.64875 22.71591 22.77864 31.34131 31.51201 41.47407 41.54132 41.59899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13235 0.85937 0.94476 0.89357 1.22674 1.10951 1.09472 0.38492 0.28738 0.31934 1.13260 0.85894 0.98173 0.90669 1.24490 1.07610 1.02943 0.36742 0.36100 0.23000 1.13260 0.85894 0.98170 0.90660 1.27300 1.06407 1.01342 0.38411 0.35401 0.22092 1.15952 0.83073 0.84375 0.75716 0.98116 0.92427 1.07423 0.18435 0.07924 0.28581 1.15950 0.83051 0.90147 0.55962 1.02994 0.98695 0.96634 0.20023 0.28341 0.04407 1.17449 0.81387 0.74776 0.61667 0.86848 0.94662 0.71584 0.03719 0.19311 0.10510 1.17434 0.81421 0.73561 0.63001 0.93551 0.86345 0.83817 0.22147 0.13274 0.08892 1.17440 0.81418 0.74974 0.58720 0.90170 0.77806 0.91935 0.17867 0.10278 0.11325 1.17441 0.81383 0.76343 0.39887 0.89716 0.76172 0.93222 -0.09688 0.17145 -0.23635 1.17429 0.81430 0.73617 0.69512 0.87073 0.89210 0.91796 0.16935 0.18820 0.18861 1.17435 0.81401 0.75103 0.56408 0.90737 0.77205 0.95128 0.03850 0.21335 0.17116 1.17436 0.81398 0.75203 0.56203 0.91048 0.77013 0.94741 0.05478 0.20663 0.16537 1.17436 0.81401 0.75383 0.55663 0.92239 0.76325 0.93988 0.11452 0.20532 0.11568 1.17436 0.81402 0.75423 0.55363 0.91676 0.76630 0.94237 0.10414 0.21028 0.12098 1.17437 0.81397 0.76862 0.35851 0.78591 0.84066 0.96155 -0.01335 0.19876 -0.23143 0.51032 0.23140 0.51257 0.23811 0.51311 0.25210 0.51806 0.25485 0.51861 0.25794 0.51570 0.26384 0.51356 0.25312 0.51413 0.25105 0.50951 0.20584 0.51121 0.21785 0.50741 0.21001 0.50741 0.21075 6.6463 -0.8682 -0.5984 6.7294 -98.9519 -87.1132 -86.8744 7.8690 -3.2822 4.1352 -7.9720 3.8666 4.1055 7.8690 -3.2822 4.1352 139.6599 8.1809 9.7317 -1.0079 -21.9985 -2.5446 -6.2281 3.0669 -0.9210 10.0215 -4326.7273 -393.7475 -669.4511 508.0858 -14.5603 316.0596 -16.6642 9.4035 -13.5473 -757.1178 -822.8025 -193.9551 25.1167 -9.7438 127.4913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999253 0.000000 7.392323 2.280500 0.000000 2.383527 7.415250 7.055118 0.000000 6.512808 1.291978 1.292156 6.550583 0.000000 1.515005 6.526037 6.527435 1.463989 5.818705 0.000000 2.428730 7.535850 7.314448 1.495690 6.760454 2.312745 0.000000 1.489312 7.550893 7.796207 2.428107 7.009949 2.393824 1.568547 0.000000 2.497267 5.027027 5.027422 2.498852 4.288530 1.530884 3.037874 3.228381 0.000000 3.125081 8.786578 8.387588 1.487754 7.916066 2.472615 2.503509 3.209318 3.795245 0.000000 2.858058 4.184727 4.807111 3.755135 3.780763 2.554626 4.004130 3.715715 1.418069 5.006425 0.000000 3.773261 4.806114 4.184665 2.912816 3.780164 2.557664 3.530591 4.221637 1.417857 4.205968 2.452035 0.000000 4.242388 2.777436 3.654062 4.912690 2.495690 3.853002 5.098804 4.947555 2.454004 6.237840 1.408080 2.835471 0.000000 4.910627 3.653163 2.777145 4.298152 2.495033 3.855597 4.732045 5.340039 2.454549 5.610968 2.836394 1.408321 2.471208 0.000000 5.073543 2.381737 2.382012 5.105483 1.483534 4.335247 5.378501 5.620371 2.804996 6.465917 2.425675 2.424943 1.412789 1.412224 0.000000 2.100414 6.948365 6.970605 2.125757 6.266311 1.104555 3.269053 3.258718 2.179209 2.555277 3.043676 3.099501 4.308972 4.350224 4.812754 0.000000 3.014622 6.823277 6.503772 2.128047 6.016649 2.739445 1.103737 2.210237 2.878222 3.395634 3.767280 3.094436 4.620763 4.084789 4.731406 3.801183 0.000000 3.318406 8.544381 8.195757 2.145893 7.728761 3.269976 1.101145 2.246292 4.099760 2.604901 5.104857 4.443421 6.176850 5.636958 6.381831 4.096934 1.790865 0.000000 2.102327 8.613834 8.897613 3.039253 8.102180 3.164400 2.243295 1.104289 4.231312 3.346048 4.705466 5.239222 5.980924 6.411764 6.706200 3.816299 3.081415 2.467975 0.000000 2.131231 7.147451 7.572047 3.300833 6.727441 3.104147 2.230260 1.104833 3.496736 4.264847 3.652004 4.473840 4.704550 5.371102 5.447554 4.046556 2.391980 2.891470 1.805416 0.000000 2.910496 9.297603 9.131122 2.188253 8.538160 2.785153 2.828565 3.014195 4.278456 1.112384 5.289950 4.967652 6.625280 6.369183 7.060667 2.770744 3.878000 2.874785 2.822131 4.118825 0.000000 4.021426 9.459784 8.872645 2.119361 8.516411 3.407252 2.761089 3.761217 4.582414 1.102984 5.857548 4.766901 7.017682 6.129447 7.109346 3.616471 3.577020 2.437055 3.801801 4.761294 1.800833 0.000000 3.683145 8.858789 8.377405 2.122954 7.956958 2.755924 3.442209 4.102909 3.968522 1.103405 5.202014 4.259991 6.378349 5.631288 6.534219 2.429859 4.207402 3.654315 4.301643 5.140760 1.796923 1.781479 0.000000 2.484120 4.857992 5.785198 4.062360 4.672401 2.735198 4.198047 3.493756 2.167820 5.160279 1.094050 3.435488 2.180374 3.930099 3.426945 3.120499 4.158804 5.275204 4.341730 3.382767 5.211228 6.085361 5.417047 0.000000 4.103976 5.786773 4.862065 2.563926 4.674918 2.734816 3.364932 4.389930 2.164581 3.685258 3.433740 1.094422 3.929518 2.183715 3.428382 3.208873 3.026713 4.084381 5.309005 4.818377 4.612394 4.069313 3.684029 4.322631 0.000000 4.897719 2.431050 3.974364 5.884537 2.691386 4.744913 5.973498 5.619780 3.456186 7.184755 2.192375 3.928195 1.093116 3.450247 2.170032 5.149358 5.503718 7.052732 6.602120 5.240604 7.476929 7.999558 7.340891 2.545640 5.022387 0.000000 5.891874 3.973143 2.430160 4.970076 2.690351 4.748641 5.418509 6.217978 3.456903 6.212517 3.929156 2.193133 3.450297 1.093163 2.169434 5.209848 4.702013 6.209381 7.276803 6.264346 7.075938 6.596548 6.176984 5.022963 2.551198 4.333680 0.000000 1.6375734 0.2820751 0.2601360 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5952 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.075361861684 -722.090497426750 -0.015135565065 -721.987749768685 0.102747658065 -722.255895875397 -0.268146106712 -722.326655685427 -0.070759810030 -722.395477051481 -0.068821366054 -722.397778196218 -0.002301144737 -722.401142976671 -0.003364780453 -722.401903044068 -0.000760067397 -722.401939821314 -0.000036777246 -722.401953080767 -0.000013259453 -722.401955333564 -0.000002252797 -722.402077156182 -0.000121822618 -722.402077286676 -0.000000130493 -722.402077495873 -0.000000209197 -722.402077635403 -0.000000139530 -722.402077654650 -0.000000019247 -722.402077660582 -0.000000005932 -722.402077660683 -0.000000000100 -722.402077660711 -0.000000000028 -722.402077660704 0.000000000007 -722.402077661 21 7.198820020047e+02 -3.651365222471e+03 1.227170413241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61484499e+00 -3.41574929e-01 -2.35433242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001719832 -0.019159795 0.015950401 -0.043457871 0.009184529 0.084945001 -0.036620270 0.017963364 -0.086757493 0.009892531 -0.016773008 -0.000062138 0.064921709 -0.021995824 0.001411789 -0.002496022 0.004208375 -0.008883916 -0.010287684 0.015534131 -0.010404947 0.003643284 0.001526160 0.010968105 0.007542215 -0.004706734 0.000430663 -0.003893292 0.002258141 -0.008441069 0.003141561 -0.002389263 0.008447850 0.003444510 -0.001281586 -0.007855294 -0.011644605 0.003716726 0.008642815 -0.009844247 0.004014548 -0.010034437 0.009255998 -0.003025898 0.000883170 0.001824681 0.006737042 -0.008152709 0.003200984 -0.001605114 0.004209382 -0.001681768 -0.004422539 -0.002019148 0.003189628 0.005863301 0.000766452 0.003216292 0.007517403 0.000336951 0.003970860 -0.002751743 0.006061134 0.000494594 0.000635756 -0.000027276 -0.000325068 -0.001103993 0.000015779 0.000287052 -0.000480243 -0.001170055 0.001793795 -0.000001861 0.000720124 -0.000572720 0.000396634 -0.001554876 -0.000715979 0.000141489 0.001573741 0.086757493 0.017916704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.421747180837 -722.421757283167 -0.000010102331 -722.421757159949 0.000000123219 -722.421757363514 -0.000000203565 -722.421757372796 -0.000000009282 -722.421757374949 -0.000000002152 -722.421757376675 -0.000000001726 -722.421757376778 -0.000000000103 -722.421757376783 -0.000000000006 -722.421757377 9 7.190922845064e+02 -3.630738316094e+03 1.217400316562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797366 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13248 0.85926 0.95279 0.91287 1.20510 1.09115 1.08457 0.38032 0.29968 0.34412 1.13276 0.85883 0.99113 0.93049 1.21349 1.08465 0.98779 0.37809 0.38327 0.24972 1.13276 0.85883 0.99106 0.93034 1.27330 1.04181 0.97094 0.41058 0.36038 0.24097 1.15946 0.83081 0.83958 0.74187 0.97921 0.91008 1.11020 0.17175 0.05012 0.31296 1.15967 0.83046 0.89542 0.64663 1.00174 0.96344 0.94098 0.19117 0.29203 0.05288 1.17451 0.81386 0.74625 0.62550 0.85827 0.95127 0.71281 0.03552 0.19485 0.10624 1.17435 0.81419 0.73575 0.63992 0.94897 0.83913 0.84308 0.24534 0.10786 0.10574 1.17444 0.81422 0.74563 0.60309 0.89602 0.77723 0.90187 0.17057 0.10996 0.11870 1.17444 0.81387 0.76164 0.42394 0.88879 0.76229 0.92091 -0.10026 0.16946 -0.21722 1.17428 0.81432 0.73511 0.69672 0.85186 0.89393 0.93227 0.15371 0.18522 0.19584 1.17438 0.81402 0.75202 0.57317 0.89907 0.77230 0.94237 0.04137 0.21523 0.16533 1.17438 0.81399 0.75110 0.57822 0.90721 0.76947 0.93736 0.05563 0.20411 0.16652 1.17438 0.81403 0.75489 0.56285 0.91897 0.76290 0.93148 0.11861 0.19824 0.11365 1.17438 0.81403 0.75482 0.56172 0.90907 0.77063 0.93386 0.10263 0.21305 0.11851 1.17441 0.81400 0.76898 0.36776 0.77644 0.83802 0.95636 -0.04215 0.18293 -0.21247 0.51459 0.22811 0.51516 0.22913 0.51454 0.24596 0.51646 0.26385 0.51532 0.26560 0.51093 0.26387 0.51290 0.25615 0.51283 0.25110 0.50971 0.21101 0.50926 0.20912 0.50684 0.20772 0.50691 0.20839 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.262349 -0.210213 -0.210977 -0.106039 0.025581 -0.219085 -0.454317 -0.311735 0.402137 -0.633264 -0.349265 -0.358020 -0.350020 -0.352703 0.375729 0.257303 0.255711 0.239500 0.219691 0.219080 0.225203 0.230949 0.236071 0.279281 0.281622 0.285431 0.284701 0.00000 2.71171842e+00 -3.44440471e-01 -3.58568385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8925 -0.8755 -0.9114 7.0074 -100.8966 -87.0448 -87.8990 8.8226 -4.7769 3.4084 -8.9498 4.9020 4.0478 8.8226 -4.7769 3.4084 151.8059 4.5717 9.1828 3.9089 -25.9743 -8.1508 -8.6547 3.9596 -0.0318 9.6130 -4453.6029 -430.9398 -655.7360 550.1711 -15.9833 347.7673 8.8116 14.3316 -0.4081 -780.1660 -835.2289 -194.0144 40.9138 -11.6178 142.2556 0 -722.4217574 7.396E-9 3.485E-5 -6.6539512,3.6445244,3.0094268,6.5594091,-3.5515194,2.5340334 C01 [X(C10H12N2O3)] 2.7117184 -0.3444405 -0.3585684 @ -0.000070792 -0.000059430 -0.000136517 -0.000022322 0.000005864 0.000004794 -0.000019753 0.000016760 0.000002743 0.000023165 0.000009668 -0.000038068 0.000069597 -0.000015724 0.000007428 0.000093153 -0.000014058 0.000158911 0.000037049 -0.000018937 -0.000030347 0.000023562 0.000043080 0.000049869 -0.000072635 0.000022047 0.000005800 -0.000042738 0.000059358 0.000011199 0.000020619 -0.000009461 -0.000014807 -0.000016001 0.000000920 -0.000019971 -0.000004088 -0.000001057 0.000000324 0.000032075 -0.000003403 -0.000014735 -0.000049182 0.000017573 0.000020434 -0.000019356 -0.000003562 -0.000004994 -0.000006376 -0.000006127 0.000022125 -0.000002850 0.000007815 0.000012631 -0.000006847 -0.000022588 -0.000003290 -0.000001175 -0.000016839 -0.000003263 0.000007801 -0.000014330 -0.000015100 0.000011363 -0.000001246 -0.000012108 0.000008902 -0.000003375 -0.000009512 0.000004284 -0.000014350 -0.000006438 0.000007255 0.000012228 0.000008263 -0.000002806 -0.000006229 -0.000006181 -0.000001904 0.000015403 0.000010809 196.11859999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000218557 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24594.inp" -scrdir="/scratch/" chk=000218557-Freq.chk nprocshared=4 mem=3GB #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 000218557 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000084 0.131695 0.033140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.8239454496 174 408 174 55 55 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999253 0.000000 7.392323 2.280500 0.000000 2.383526 7.415250 7.055118 0.000000 6.512808 1.291979 1.292156 6.550583 0.000000 1.515005 6.526038 6.527436 1.463988 5.818706 0.000000 2.428730 7.535851 7.314448 1.495690 6.760454 2.312745 0.000000 1.489312 7.550894 7.796207 2.428107 7.009949 2.393824 1.568548 0.000000 2.497267 5.027027 5.027422 2.498852 4.288529 1.530885 3.037874 3.228382 0.000000 3.125082 8.786579 8.387589 1.487754 7.916066 2.472615 2.503509 3.209318 3.795246 0.000000 2.858057 4.184728 4.807112 3.755134 3.780763 2.554626 4.004130 3.715715 1.418068 5.006425 0.000000 3.773261 4.806114 4.184665 2.912816 3.780163 2.557664 3.530592 4.221637 1.417856 4.205968 2.452034 0.000000 4.242388 2.777436 3.654062 4.912690 2.495690 3.853002 5.098804 4.947555 2.454004 6.237840 1.408081 2.835470 0.000000 4.910627 3.653163 2.777145 4.298152 2.495033 3.855598 4.732046 5.340039 2.454549 5.610969 2.836394 1.408321 2.471208 0.000000 5.073542 2.381737 2.382013 5.105482 1.483535 4.335246 5.378501 5.620370 2.804995 6.465917 2.425674 2.424942 1.412789 1.412225 0.000000 2.100414 6.948366 6.970605 2.125756 6.266311 1.104555 3.269053 3.258717 2.179209 2.555277 3.043675 3.099501 4.308972 4.350224 4.812754 0.000000 3.014621 6.823277 6.503772 2.128046 6.016648 2.739445 1.103737 2.210238 2.878222 3.395634 3.767280 3.094435 4.620762 4.084789 4.731406 3.801183 0.000000 3.318406 8.544382 8.195758 2.145893 7.728761 3.269976 1.101145 2.246293 4.099760 2.604901 5.104857 4.443422 6.176850 5.636958 6.381831 4.096934 1.790865 0.000000 2.102327 8.613834 8.897613 3.039253 8.102180 3.164400 2.243295 1.104289 4.231313 3.346048 4.705466 5.239223 5.980924 6.411764 6.706199 3.816300 3.081415 2.467974 0.000000 2.131231 7.147452 7.572048 3.300834 6.727441 3.104148 2.230260 1.104833 3.496737 4.264847 3.652004 4.473841 4.704550 5.371102 5.447554 4.046557 2.391981 2.891471 1.805416 0.000000 2.910495 9.297603 9.131122 2.188252 8.538159 2.785152 2.828565 3.014195 4.278455 1.112384 5.289949 4.967652 6.625280 6.369183 7.060666 2.770744 3.878000 2.874784 2.822130 4.118824 0.000000 4.021426 9.459784 8.872646 2.119362 8.516411 3.407251 2.761089 3.761218 4.582414 1.102984 5.857547 4.766901 7.017682 6.129447 7.109345 3.616471 3.577020 2.437055 3.801800 4.761294 1.800833 0.000000 3.683145 8.858790 8.377406 2.122954 7.956958 2.755924 3.442209 4.102910 3.968522 1.103406 5.202013 4.259991 6.378349 5.631288 6.534219 2.429859 4.207402 3.654315 4.301644 5.140760 1.796923 1.781479 0.000000 2.484119 4.857993 5.785198 4.062359 4.672402 2.735198 4.198048 3.493756 2.167820 5.160279 1.094050 3.435488 2.180374 3.930100 3.426944 3.120499 4.158804 5.275204 4.341730 3.382768 5.211227 6.085361 5.417047 0.000000 4.103976 5.786773 4.862065 2.563926 4.674917 2.734816 3.364933 4.389930 2.164581 3.685259 3.433740 1.094422 3.929517 2.183715 3.428381 3.208874 3.026712 4.084382 5.309005 4.818378 4.612394 4.069314 3.684029 4.322631 0.000000 4.897719 2.431051 3.974364 5.884537 2.691387 4.744914 5.973498 5.619780 3.456185 7.184755 2.192375 3.928195 1.093117 3.450248 2.170032 5.149359 5.503718 7.052733 6.602121 5.240604 7.476929 7.999558 7.340891 2.545640 5.022387 0.000000 5.891874 3.973143 2.430160 4.970077 2.690350 4.748641 5.418509 6.217979 3.456902 6.212517 3.929157 2.193133 3.450297 1.093163 2.169435 5.209849 4.702012 6.209381 7.276803 6.264347 7.075938 6.596548 6.176984 5.022964 2.551197 4.333681 0.000000 C10H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:10,11,12,13,14,7,8,9,15,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:27OO1O1NNCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1s4;s4;s1s7;s6;s4;s9;s9;s11;s12;s5s13s14;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6375734 0.2820751 0.2601360 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= 6555 NPrTT= 33762 LenC2= 5952 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.082532933228 -722.094384336454 -0.011851403226 -720.030065956846 2.064318379607 -722.077504822888 -2.047438866042 -722.332611033615 -0.255106210727 -722.284303856460 0.048307177155 -722.342110275392 -0.057806418932 -722.378125917766 -0.036015642374 -722.412205698445 -0.034079780679 -722.421063623748 -0.008857925304 -722.421578379940 -0.000514756191 -722.421616078082 -0.000037698142 -722.421621596851 -0.000005518768 -722.421626222198 -0.000004625347 -722.421628184316 -0.000001962118 -722.421708098741 -0.000079914425 -722.421707652260 0.000000446481 -722.421708035700 -0.000000383440 -722.421708130436 -0.000000094735 -722.421708417446 -0.000000287010 -722.421708421206 -0.000000003760 -722.421708421391 -0.000000000185 -722.421708421406 -0.000000000016 -722.421708421422 -0.000000000016 -722.421708421 24 7.190924968511e+02 -3.630738662639e+03 1.217400511917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.22D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 5.70D+02 7.47D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.15D+00 1.16D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 7.28D-04 3.90D-03. 60 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 1.19D-07 3.40D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.68D-11 8.17D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 5.13D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.009 2.211 128.968 6.705 -4.583 81.278 329.347 4.876 322.186 23.702 -29.360 134.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.900S 2017-11-29T01:19:19.000+01:00 -18.79737 -18.79733 -18.77201 -14.20804 -14.02224 -9.99272 -9.97428 -9.95440 -9.94394 -9.94122 -9.93683 -9.93654 -9.93227 -9.92916 -9.92891 -1.10622 -0.95559 -0.95072 -0.84723 -0.81570 -0.74812 -0.70412 -0.69946 -0.66938 -0.62863 -0.58066 -0.56917 -0.55536 -0.52957 -0.49633 -0.47352 -0.46541 -0.45513 -0.45260 -0.44032 -0.42500 -0.41492 -0.40386 -0.39826 -0.39095 -0.38086 -0.37492 -0.36091 -0.34676 -0.34237 -0.33070 -0.32531 -0.29142 -0.26685 -0.25406 -0.25367 -0.25312 -0.23548 -0.21989 -0.20232 -0.13585 -0.06333 -0.04941 0.03743 0.05329 0.06019 0.06609 0.08176 0.08899 0.09582 0.10129 0.11372 0.12597 0.12943 0.14181 0.14359 0.15302 0.15843 0.16209 0.16504 0.17141 0.18628 0.18869 0.19140 0.20750 0.21537 0.22551 0.23390 0.24255 0.25085 0.26139 0.28114 0.28471 0.28761 0.29765 0.31231 0.31853 0.32079 0.32495 0.33703 0.33793 0.34649 0.35793 0.36814 0.37369 0.38655 0.39200 0.40075 0.40343 0.41362 0.41678 0.43595 0.46534 0.47583 0.49369 0.50656 0.52467 0.53215 0.54263 0.55701 0.56929 0.60324 0.62427 0.64376 0.65848 0.67339 0.68290 0.70450 0.71333 0.72849 0.73884 0.78741 0.82522 0.84555 0.84957 0.88050 0.88975 0.89508 0.91531 0.92289 0.93675 0.97531 0.97759 0.99875 1.03720 1.04550 1.05983 1.07447 1.09472 1.11319 1.12336 1.14355 1.16886 1.19982 1.23341 1.30659 1.32956 1.36943 1.38791 1.43969 1.52013 1.54670 1.74080 1.74666 22.26897 22.47791 22.51550 22.54759 22.55647 22.59072 22.60064 22.63909 22.70257 22.75667 31.34565 31.50540 41.45129 41.52782 41.55631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.262525 -0.210205 -0.210967 -0.106005 0.025611 -0.219110 -0.454499 -0.311534 0.402042 -0.633163 -0.348990 -0.357940 -0.350140 -0.352700 0.375713 0.257362 0.255729 0.239526 0.219719 0.219058 0.225181 0.230922 0.236047 0.279057 0.281585 0.285481 0.284746 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 N N C C C C C C C C C C -0.262525 -0.210205 -0.210967 -0.106005 0.025611 0.038252 0.040755 0.127243 0.402042 0.058987 -0.069933 -0.076355 -0.064658 -0.067954 0.375713 0.00000 -2.73223130e+00 -3.26766685e-01 1.69395512e-01 1.91009394e+02 2.21101344e+00 1.28967636e+02 6.70473259e+00 -4.58339073e+00 8.12783964e+01 -16.3807 -6.5316 -0.0011 -0.0008 -0.0007 3.3849 30.2323 43.1701 67.7118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0794 43.1027 67.7034 79.1518 107.3033 137.9347 178.9952 194.5566 242.7876 266.9557 298.9962 359.4894 411.9073 432.9763 453.6758 490.8105 510.5224 621.9455 643.6523 650.4885 672.3561 702.7504 723.2344 766.7395 782.3975 814.1265 836.5554 865.1425 868.4936 900.6148 917.1307 955.0198 997.7131 1007.8230 1008.4335 1017.6793 1045.5118 1090.7921 1102.5174 1117.9710 1125.2009 1162.5886 1167.9539 1172.7927 1205.4997 1221.5342 1234.5541 1268.6214 1286.0470 1305.0827 1310.0208 1335.5419 1361.7316 1400.8012 1409.8429 1430.7423 1464.4199 1471.8584 1472.7888 1478.7374 1489.0075 1594.4100 1606.0972 2931.4613 3005.0295 3024.1317 3037.4018 3049.3648 3064.6642 3095.8590 3105.0525 3157.6205 3163.4765 3182.3369 3185.9408 4.7066 3.5373 6.2354 3.7178 3.6507 3.2211 1.3720 2.8040 7.0995 5.1767 4.2217 3.0716 2.9524 4.7511 3.8167 4.2371 6.3166 7.0323 3.9384 5.8226 5.4866 6.1733 4.3481 2.9579 6.4386 2.3171 2.5860 1.2750 3.5419 2.5741 3.2766 3.5554 1.4956 1.3538 2.4766 1.9100 2.2068 3.3785 1.2873 1.3852 1.6376 1.3922 1.2972 1.4358 2.8944 5.2233 1.4770 1.4977 1.2685 1.2317 1.2345 1.6694 6.9592 9.9996 3.9495 1.1700 1.0918 1.4776 1.4408 1.0575 1.0823 8.2648 6.3631 1.0470 1.0564 1.0645 1.0864 1.0851 1.1080 1.1019 1.1048 1.0894 1.0892 1.0952 1.0965 0.0025 0.0039 0.0168 0.0137 0.0248 0.0361 0.0259 0.0625 0.2466 0.2174 0.2224 0.2339 0.2951 0.5248 0.4628 0.6014 0.9700 1.6027 0.9613 1.4516 1.4613 1.7963 1.3400 1.0245 2.3222 0.9048 1.0663 0.5623 1.5741 1.2301 1.6238 1.9105 0.8772 0.8102 1.4839 1.1655 1.4213 2.3684 0.9220 1.0200 1.2215 1.1087 1.0426 1.1636 2.4783 4.5920 1.3263 1.4202 1.2361 1.2360 1.2482 1.7544 7.6031 11.5607 4.6252 1.4112 1.3795 1.8860 1.8413 1.3625 1.4138 12.3790 9.6708 5.3011 5.6206 5.7359 5.9055 5.9446 6.1313 6.2221 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