Gaussian 09 GINC-KIMIK2064 CBGUSER 000207702 EM64L-G09RevD.01 13-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9853.inp" -scrdir="/scratch/" chk=000207702.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 16 16 16 17 18 9 11 16 5 9 19 13 32 33 6 7 8 20 21 22 23 24 25 26 27 28 10 11 12 14 13 29 15 15 30 31 17 34 35 18 36 1.2251 1.3968 1.4708 1.5061 1.3854 1.0278 1.4156 1.0098 1.0109 1.5396 1.5353 1.5373 1.0958 1.0957 1.0963 1.1028 1.0944 1.093 1.0943 1.0933 1.1018 1.5078 1.405 1.3953 1.4014 1.4125 1.0931 1.4133 1.3915 1.0897 1.088 1.4422 1.1106 1.1098 1.2049 1.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 5 5 9 13 13 32 3 3 3 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 3 9 9 11 2 2 10 10 10 13 4 4 12 11 11 15 13 13 14 2 2 2 17 17 34 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 19 19 32 33 33 6 7 8 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 10 10 11 12 12 10 14 14 13 29 29 12 15 15 15 30 30 14 31 31 17 34 35 34 35 35 113.4989 123.3338 116.9848 119.222 116.203 116.1017 111.9849 106.9948 109.0608 109.0449 110.5326 110.4144 110.6992 111.9613 110.5389 112.0711 107.0354 107.835 107.1414 110.6484 111.9451 111.504 107.0047 107.4896 108.0301 111.9334 111.4261 110.548 107.9461 107.4945 107.2869 123.1418 121.2504 115.5841 123.9241 117.3348 118.7386 121.0327 117.0802 121.7012 120.2508 119.0198 120.7293 119.7622 120.0162 120.0781 119.4454 119.4241 121.123 119.7822 120.2829 119.9308 105.3127 109.8013 106.5328 112.0866 112.514 110.3037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 16 17 16 17 17 18 17 18 18 36 18 36 3 5 3 5 -1 -1 -2 -2 179.8656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4858 180.0287 179.6514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 11 11 11 9 9 9 19 19 19 5 5 19 19 32 32 33 33 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 29 29 4 4 12 12 11 11 30 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 5 5 5 5 5 5 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 10 14 17 34 35 6 7 8 6 7 8 1 10 1 10 12 15 12 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 2 14 2 14 13 29 13 29 15 30 15 30 4 15 4 15 14 31 14 31 13 31 13 31 82.9689 -101.9041 -159.3291 -38.4698 80.9748 -179.0256 -59.446 61.5444 8.8269 128.4065 -110.6032 1.7919 -179.9602 173.7729 -7.9792 -158.5135 25.8372 -23.6247 160.726 60.7813 -179.983 -60.5413 -57.8466 61.3891 -179.1692 179.3247 -61.4395 58.0022 61.206 -58.054 -179.2123 178.569 59.3089 -61.8494 -58.7685 -178.0285 60.8132 58.8446 179.8315 -60.9591 -58.44 62.5469 -178.2437 178.8286 -60.1844 59.025 -144.5009 34.9054 37.2151 -143.3787 -5.6734 179.4268 174.9281 0.0284 -179.948 -0.0189 -0.5099 179.4192 -174.6032 4.4117 0.4889 179.5038 -175.1662 0.4803 4.9059 -179.4476 175.6771 -3.5894 0.0418 -179.2247 -0.5161 178.753 -179.5138 -0.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9494 LenP2D= 30916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00243 0.00276 0.00302 0.00471 0.00758 0.00911 0.01090 0.01236 0.01446 0.01749 0.01799 0.01916 0.02020 0.02054 0.02094 0.02113 0.02147 0.02584 0.03038 0.03458 0.04544 0.04682 0.05408 0.05535 0.05572 0.05580 0.05609 0.05653 0.05724 0.05928 0.06404 0.06716 0.08700 0.10603 0.10652 0.15267 0.15336 0.15696 0.15853 0.15915 0.15977 0.15992 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16035 0.16049 0.16092 0.16161 0.16305 0.16352 0.22237 0.22484 0.23305 0.23648 0.24224 0.24288 0.24880 0.24979 0.25128 0.26656 0.28564 0.28907 0.29322 0.31302 0.32560 0.32615 0.33185 0.33543 0.33964 0.34151 0.34166 0.34207 0.34301 0.34388 0.34449 0.34457 0.34827 0.34982 0.35094 0.36506 0.39603 0.39634 0.40558 0.41419 0.41757 0.43136 0.43536 0.44517 0.44971 0.45650 0.45931 0.47145 0.48043 0.50932 0.75511 0.83947 1.01194 RFO step: Lambda=-9.09528395D-08. 1 2 0.00128089 0.00000067 0.00000042 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.41435 2.71934 2.83200 2.82479 2.60151 1.94882 2.63614 1.91866 1.91913 2.92554 2.93346 2.93303 2.09026 2.08598 2.09084 2.08267 2.08853 2.08941 2.08922 2.08902 2.08276 2.87968 2.69204 2.67044 2.66545 2.68377 2.07214 2.69524 2.65793 2.07078 2.07210 2.76782 2.09619 2.09279 2.32827 2.03165 1.96332 2.18450 2.07199 2.02664 2.11242 2.10513 2.06556 1.85633 1.91997 1.91825 1.92104 1.92165 1.92548 1.93872 1.91689 1.94102 1.88623 1.89193 1.88741 1.92367 1.92912 1.91819 1.89851 1.90073 1.89303 1.92992 1.91818 1.92293 1.89237 1.90012 1.89973 2.15969 2.09679 2.02652 2.20272 2.01679 2.06355 2.11561 2.06567 2.10144 2.13030 2.03415 2.11872 2.10475 2.10963 2.06878 2.10862 2.07422 2.10014 2.09358 2.09600 2.09358 1.90594 1.89914 1.89979 1.93104 1.93325 1.89410 3.14873 3.14526 3.11338 3.15077 1.75314 -1.42105 -3.13181 -1.02235 1.03882 -3.13531 -1.05534 1.06810 -0.00541 2.07456 -2.08518 0.00049 3.12147 -3.12969 -0.00870 3.12837 -0.00588 0.00006 -3.13419 1.07728 -3.12021 -1.03159 -1.00199 1.08370 -3.11087 -3.12836 -1.04267 1.04595 1.06648 -1.03277 -3.12168 3.10645 1.00719 -1.08172 -1.05265 3.13129 1.04237 1.05435 -3.14025 -1.04695 -0.98496 1.10363 -3.08625 -3.10869 -1.02010 1.07321 -2.96601 0.19281 0.19540 -2.92897 -0.00589 -3.11422 3.11806 0.00972 3.12579 -0.02107 -0.00002 3.13630 -3.11773 0.00232 -0.00846 3.11159 3.13795 -0.01081 0.00188 3.13631 -3.13669 0.01223 0.01210 -3.12217 -0.00270 3.13158 -3.12243 0.01185 -0.00005 0.00012 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00009 -0.00003 -0.00003 0.00000 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00004 0.00015 -0.00001 -0.00036 0.00139 0.00141 -0.00012 -0.00012 -0.00012 -0.00008 -0.00005 -0.00007 -0.00016 -0.00014 -0.00015 -0.00002 0.00015 0.00006 0.00023 0.00029 0.00030 -0.00020 -0.00020 0.00007 0.00007 0.00008 0.00004 0.00004 0.00005 0.00005 0.00005 0.00007 -0.00009 -0.00005 -0.00009 -0.00007 -0.00004 -0.00007 -0.00008 -0.00005 -0.00008 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00007 -0.00029 -0.00024 -0.00045 -0.00019 -0.00022 0.00002 0.00000 0.00020 0.00020 0.00001 0.00000 -0.00002 -0.00007 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00007 0.00027 0.00012 -0.00003 0.00005 -0.00002 0.00004 0.00003 0.00002 0.00004 -0.00012 -0.00001 0.00003 0.00001 0.00000 0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00011 -0.00012 -0.00006 0.00018 0.00001 -0.00001 0.00001 0.00009 -0.00007 -0.00015 0.00011 0.00014 -0.00010 0.00007 0.00003 0.00006 -0.00006 -0.00007 -0.00004 0.00007 0.00008 -0.00004 -0.00013 -0.00004 0.00006 0.00005 0.00003 0.00003 0.00003 -0.00004 -0.00009 -0.00009 0.00007 0.00001 0.00008 0.00000 -0.00009 0.00005 -0.00009 0.00004 0.00009 -0.00002 -0.00007 -0.00003 0.00009 -0.00006 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00010 -0.00001 0.00002 0.00009 -0.00012 -0.00007 0.00004 0.00001 0.00016 0.00021 0.00032 0.00019 -0.00007 0.00009 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0.00006 0.00001 0.00008 -0.00005 -0.00008 -0.00003 0.00004 0.00008 -0.00002 -0.00015 -0.00003 0.00007 0.00006 0.00004 0.00001 0.00004 -0.00006 -0.00009 -0.00010 0.00007 0.00003 0.00012 -0.00001 -0.00010 -0.00003 -0.00003 0.00005 0.00010 -0.00006 -0.00004 -0.00004 0.00009 -0.00006 0.00001 0.00009 -0.00010 0.00000 -0.00003 0.00003 0.00006 -0.00003 0.00008 0.00011 -0.00013 -0.00009 0.00008 0.00016 0.00015 -0.00015 0.00171 0.00160 -0.00018 -0.00003 -0.00011 0.00009 0.00025 -0.00003 -0.00050 -0.00033 -0.00061 -0.00036 -0.00009 0.00022 0.00049 0.00162 0.00172 -0.00009 0.00001 0.00011 0.00009 0.00011 0.00005 0.00003 0.00005 0.00003 0.00002 0.00004 -0.00008 0.00002 -0.00011 0.00006 0.00017 0.00004 0.00023 0.00033 0.00020 0.00020 0.00031 0.00023 0.00012 0.00023 0.00014 -0.00004 0.00007 -0.00002 -0.00045 -0.00048 -0.00071 -0.00074 0.00005 0.00016 0.00007 0.00019 0.00000 0.00009 -0.00002 0.00007 -0.00007 -0.00022 -0.00018 -0.00033 -0.00005 -0.00014 -0.00014 -0.00024 0.00005 0.00024 0.00014 0.00033 0.00002 -0.00018 0.00016 -0.00003 2.41431 2.71958 2.83203 2.82473 2.60153 1.94880 2.63612 1.91867 1.91913 2.92557 2.93334 2.93302 2.09029 2.08600 2.09085 2.08272 2.08856 2.08938 2.08921 2.08905 2.08281 2.87968 2.69207 2.67046 2.66543 2.68384 2.07214 2.69522 2.65796 2.07078 2.07212 2.76781 2.09620 2.09282 2.32830 2.03171 1.96324 2.18435 2.07198 2.02680 2.11242 2.10511 2.06560 1.85642 1.91993 1.91809 1.92116 1.92178 1.92536 1.93878 1.91691 1.94111 1.88618 1.89186 1.88737 1.92371 1.92921 1.91816 1.89836 1.90071 1.89310 1.92998 1.91821 1.92293 1.89241 1.90006 1.89964 2.15959 2.09686 2.02655 2.20284 2.01678 2.06345 2.11558 2.06564 2.10149 2.13040 2.03410 2.11868 2.10471 2.10973 2.06872 2.10863 2.07431 2.10004 2.09358 2.09597 2.09361 1.90599 1.89911 1.89987 1.93116 1.93312 1.89401 3.14882 3.14542 3.11353 3.15063 1.75485 -1.41945 -3.13199 -1.02238 1.03872 -3.13522 -1.05509 1.06807 -0.00590 2.07423 -2.08579 0.00013 3.12139 -3.12947 -0.00822 3.13000 -0.00416 -0.00002 -3.13418 1.07739 -3.12012 -1.03148 -1.00194 1.08374 -3.11081 -3.12833 -1.04265 1.04599 1.06640 -1.03275 -3.12179 3.10651 1.00736 -1.08168 -1.05242 3.13162 1.04258 1.05455 -3.13994 -1.04672 -0.98484 1.10386 -3.08611 -3.10873 -1.02003 1.07319 -2.96647 0.19233 0.19468 -2.92970 -0.00585 -3.11407 3.11813 0.00991 3.12579 -0.02098 -0.00005 3.13637 -3.11780 0.00211 -0.00864 3.11127 3.13790 -0.01095 0.00174 3.13607 -3.13664 0.01247 0.01224 -3.12184 -0.00268 3.13140 -3.12227 0.01181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000017 0.005004 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 16 16 16 17 18 9 11 16 5 9 19 13 32 33 6 7 8 20 21 22 23 24 25 26 27 28 10 11 12 14 13 29 15 15 30 31 17 34 35 18 36 1.2776 1.439 1.4986 1.4948 1.3767 1.0313 1.395 1.0153 1.0156 1.5481 1.5523 1.5521 1.1061 1.1039 1.1064 1.1021 1.1052 1.1057 1.1056 1.1055 1.1021 1.5239 1.4246 1.4131 1.4105 1.4202 1.0965 1.4263 1.4065 1.0958 1.0965 1.4647 1.1093 1.1075 1.2321 1.0751 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 5 5 9 13 13 32 3 3 3 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 3 9 9 11 2 2 10 10 10 13 4 4 12 11 11 15 13 13 14 2 2 2 17 17 34 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 19 19 32 33 33 6 7 8 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 10 10 11 12 12 10 14 14 13 29 29 12 15 15 15 30 30 14 31 31 17 34 35 34 35 35 112.4901 125.1628 118.7163 116.1178 121.0329 120.6149 118.3479 106.3601 110.0064 109.9076 110.0674 110.1026 110.322 111.0805 109.8298 111.2125 108.0731 108.3999 108.1404 110.2182 110.5306 109.904 108.7766 108.9041 108.4628 110.5763 109.9035 110.1756 108.4248 108.8688 108.8466 123.741 120.1373 116.1112 126.2066 115.5535 118.2328 121.2155 118.354 120.4039 122.0573 116.5483 121.3937 120.5934 120.8731 118.5322 120.815 118.8442 120.3292 119.9534 120.0918 119.9536 109.2021 108.813 108.8499 110.6406 110.7671 108.5238 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 16 17 16 17 18 17 18 36 18 3 5 3 -1 -1 -2 180.4091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2102 178.3837 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 11 11 11 9 9 9 19 19 19 5 5 19 19 32 32 33 33 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 29 29 4 4 12 12 11 11 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 5 5 5 5 5 5 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 10 14 17 34 35 6 7 8 6 7 8 1 10 1 10 12 15 12 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 2 14 2 14 13 29 13 29 15 30 15 30 4 15 4 15 14 31 14 31 13 31 13 100.4475 -81.4202 -179.4396 -58.5763 59.5202 -179.6401 -60.4667 61.1978 -0.3098 118.8636 -119.4718 0.0279 178.8472 -179.318 -0.4987 179.2426 -0.3369 0.0037 -179.5758 61.7235 -178.775 -59.106 -57.4099 62.0915 -178.2395 -179.2419 -59.7405 59.9285 61.105 -59.1732 -178.8592 177.9863 57.708 -61.978 -60.3122 179.4095 59.7236 60.4096 -179.9231 -59.9856 -56.4338 63.2336 -176.829 -178.1145 -58.4472 61.4903 -169.9399 11.0472 11.1953 -167.8175 -0.3376 -178.4319 178.6515 0.5572 179.0946 -1.2075 -0.0013 179.6966 -178.6325 0.1332 -0.4845 178.2812 179.7912 -0.6196 0.1079 179.697 -179.7189 0.7008 0.6931 -178.8872 -0.1547 179.4261 -178.9021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095301 0.000000 2.296947 2.786914 0.000000 5.175936 5.586271 6.015739 0.000000 2.892328 4.074502 1.506051 7.355105 0.000000 4.364556 4.386415 2.448239 8.366225 1.539567 0.000000 3.010259 5.258880 2.476989 7.439256 1.535279 2.526938 0.000000 3.072034 4.540213 2.478395 7.983676 1.537297 2.526786 2.527614 0.000000 1.225126 2.969513 1.385360 4.923848 2.545675 3.781413 3.066513 3.084747 0.000000 2.385582 2.438913 2.448824 3.722380 3.880480 4.860326 4.447656 4.457732 1.507795 0.000000 3.607553 1.396762 2.992202 4.195766 4.469517 5.113091 5.350721 5.005962 2.571379 1.404984 0.000000 2.873146 3.696390 3.623286 2.446237 4.950468 6.031101 5.179595 5.544035 2.480379 1.395268 2.409535 0.000000 4.261236 4.175594 4.816286 1.415580 6.229730 7.179810 6.529380 6.836477 3.793029 2.434667 2.782440 1.412485 0.000000 4.789883 2.386824 4.360111 3.718070 5.850952 6.422287 6.665884 6.400413 3.855871 2.450938 1.401371 2.812425 2.426399 0.000000 5.052339 3.663468 5.111164 2.450092 6.606739 7.344111 7.171764 7.198692 4.330605 2.823798 2.411923 2.448173 1.413311 1.391509 0.000000 4.268444 1.470835 3.279614 6.412228 4.268553 4.661266 5.617272 4.217909 3.398236 3.194053 2.398460 4.455852 5.012423 3.307750 4.541430 0.000000 4.900325 2.315964 3.451336 7.695551 4.009062 4.001706 5.513409 3.866944 4.051392 4.241019 3.565293 5.601747 6.286935 4.552820 5.842272 1.442204 0.000000 5.658949 3.349791 4.006064 8.804497 4.176851 3.795770 5.708916 3.969393 4.863230 5.259750 4.658974 6.646849 7.398130 5.664683 6.971232 2.647131 1.204929 0.000000 3.197520 2.126999 1.027787 6.121810 2.174688 2.491912 3.273456 3.163557 2.089451 2.584690 2.644288 3.861454 4.841291 3.937359 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85928 0.96507 0.84818 1.30384 1.05926 1.05816 0.43841 0.28985 0.29728 1.13231 0.85939 0.93865 0.92321 1.12107 1.24315 1.07816 0.31057 0.37540 0.32569 1.15922 0.83103 0.82176 0.76545 0.95958 1.06755 1.06592 0.12442 0.33501 0.31845 1.15918 0.83118 0.82658 0.78604 0.94920 0.99187 1.18047 0.17741 0.21229 0.52820 1.17445 0.81407 0.74170 0.43001 0.75995 0.87531 0.89224 0.00631 -0.02237 -0.03191 1.17421 0.81421 0.72388 0.72327 0.90816 0.92181 0.89800 0.21888 0.21910 0.18816 1.17421 0.81427 0.72502 0.69328 0.93258 0.85986 0.93536 0.21717 0.12959 0.24566 1.17421 0.81424 0.72390 0.70423 0.92288 0.92956 0.87583 0.21476 0.23103 0.15161 1.17443 0.81390 0.78393 0.27983 0.89313 0.82541 0.81331 0.08288 0.12379 0.10914 1.17429 0.81375 0.75083 0.45110 0.92028 0.90671 0.80491 -0.06063 -0.14164 0.19090 1.17432 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1.552095 2.541148 2.547981 0.000000 1.277621 3.070497 1.376660 4.925823 2.549491 3.772962 3.117860 3.121589 0.000000 2.430938 2.494988 2.462503 3.748092 3.894483 4.847921 4.501222 4.517646 1.523860 0.000000 3.752883 1.439010 2.981586 4.236249 4.467365 5.016044 5.295933 5.209913 2.629861 1.424567 0.000000 2.789459 3.766594 3.706524 2.445302 5.021352 6.133264 5.369536 5.512054 2.485335 1.413138 2.435360 0.000000 4.206854 4.279556 4.926910 1.394986 6.323338 7.308484 6.709160 6.851627 3.824176 2.478773 2.841293 1.420190 0.000000 4.887336 2.447068 4.383839 3.731914 5.872524 6.375837 6.631845 6.595292 3.900658 2.460226 1.410494 2.807071 2.452695 0.000000 5.077244 3.747312 5.187647 2.453994 6.671439 7.398165 7.246054 7.309639 4.371350 2.852062 2.449557 2.446666 1.426258 1.406514 0.000000 5.000488 1.498627 3.465001 6.411517 4.556483 4.544336 5.883045 4.998837 3.846823 3.402790 2.442640 4.604549 5.057279 3.184191 4.456227 0.000000 5.940979 2.415575 4.012746 7.828106 4.744066 4.251852 6.141455 5.213451 4.784859 4.633126 3.709964 5.934168 6.455392 4.467627 5.812535 1.464667 0.000000 6.877624 3.500801 4.788508 9.037065 5.228984 4.393361 6.615033 5.683457 5.751380 5.759700 4.871104 7.099221 7.656883 5.625356 6.995074 2.696525 1.232066 0.000000 3.225923 1.885795 1.031271 6.254825 2.186171 2.494981 3.252195 3.254357 2.051505 2.540152 2.524544 3.923365 4.939365 3.891962 4.911731 2.729134 3.180285 3.969625 0.000000 4.808012 4.035582 2.706046 8.531163 2.202736 1.106119 2.777343 3.513632 4.026569 4.910135 4.937305 6.191587 7.273899 6.214437 7.267932 4.680678 4.353836 4.463646 2.512051 0.000000 5.128573 5.256094 3.406781 9.530725 2.185091 1.103855 2.795544 2.776598 4.669490 5.861347 6.106185 7.098076 8.324319 7.474213 8.474992 5.548600 5.129322 5.091277 3.587084 1.788736 0.000000 4.806611 3.798173 2.686351 8.643475 2.204639 1.106427 3.514580 2.800293 4.012831 4.895955 4.838870 6.257637 7.341314 6.152051 7.281363 3.849798 3.353634 3.404095 2.481676 1.794515 1.789747 0.000000 2.454760 5.402304 2.759489 7.103822 2.192447 3.501892 1.102101 2.794446 2.864598 4.269257 5.309419 4.885222 6.263352 6.584368 6.996573 6.214681 6.695782 7.312580 3.676899 3.785640 3.809371 4.364171 0.000000 3.626684 4.990403 2.750136 7.655721 2.198757 2.772027 1.105200 3.513917 3.406990 4.555756 5.211752 5.422356 6.658550 6.467270 7.101845 5.984360 6.211011 6.662867 3.257934 2.548993 3.133948 3.789183 1.794497 0.000000 4.030959 6.043799 3.453697 8.752166 2.191083 2.797531 1.105668 2.786285 4.148817 5.574029 6.345434 6.436913 7.793740 7.700715 8.341769 6.714715 6.812663 7.137577 4.163405 3.136657 2.597670 3.819909 1.796306 1.793863 0.000000 3.660904 4.607116 2.758762 8.038807 2.199417 2.763225 3.514452 1.105568 3.430710 4.602509 5.077433 5.682868 6.923555 6.419961 7.231988 4.406425 4.533078 4.973641 3.270419 3.792742 3.089400 2.564387 3.816521 4.367291 3.793146 0.000000 4.027484 5.863005 3.452341 8.932514 2.190724 2.808399 2.775734 1.105461 4.146046 5.584059 6.274693 6.550330 7.912046 7.670287 8.395517 5.959301 5.997440 6.294502 4.169371 3.816360 2.589169 3.185607 3.125540 3.790597 2.555738 1.793566 0.000000 2.460535 5.174934 2.747822 7.323185 2.191739 3.501440 2.803426 1.102147 2.856489 4.272111 5.206074 5.030465 6.403675 6.530274 7.047369 5.353047 5.826313 6.454448 3.667364 4.362297 3.799612 3.797549 2.597963 3.817092 3.155957 1.795867 1.795530 0.000000 2.359513 4.631774 3.944527 2.714304 5.043734 6.339397 5.173599 5.392289 2.590792 2.141140 3.411930 1.096528 2.200394 3.902982 3.454693 5.436048 6.714945 7.845323 4.410543 6.480810 7.204922 6.589648 4.491281 5.331186 6.182349 5.711492 6.357542 4.734669 0.000000 5.862205 2.640410 5.047865 4.625588 6.494231 6.771407 7.342281 7.262056 4.787878 3.444519 2.163702 3.902576 3.449407 1.095808 2.176158 3.171030 4.264753 5.335239 4.378478 6.535180 7.872637 6.433549 7.417071 7.117044 8.381417 6.989699 8.314425 7.319353 4.998249 0.000000 6.145889 4.618853 6.263413 2.703339 7.751619 8.426449 8.317778 8.394568 5.467426 3.948487 3.440280 3.445236 2.191982 2.172718 1.096509 5.229975 6.542849 7.697777 5.933358 8.252032 9.512743 8.274137 8.066700 8.130183 9.416594 8.283635 9.483367 8.130802 4.373354 2.507376 0.000000 6.027212 6.256286 7.012570 1.015311 8.376534 9.401910 8.640034 8.848334 5.852432 4.578728 4.842344 3.369613 2.106461 4.070144 2.673844 6.947370 8.363277 9.571577 7.037781 9.335775 10.408128 9.447125 8.084183 8.554934 9.711876 8.933974 9.891932 8.296165 3.726581 4.795861 2.492026 0.000000 4.841620 6.255498 6.299225 1.015558 7.502539 8.719891 7.594458 7.856632 4.995895 4.065875 4.829288 2.657917 2.102448 4.551219 3.375381 7.005861 8.413382 9.615242 6.571869 8.756676 9.636886 8.898954 6.884534 7.622483 8.610441 8.086942 8.834068 7.165816 2.495514 5.514297 3.715411 1.743962 0.000000 4.427386 2.132720 3.191370 6.288645 4.195151 4.426725 5.587617 4.325446 3.435556 3.219695 2.684627 4.370779 4.995321 3.589569 4.658670 1.109257 2.126293 3.249652 2.756429 4.804099 5.369449 3.743358 5.813585 5.885776 6.383459 3.646562 5.314286 4.572762 5.054788 3.836686 5.513947 6.911223 6.765497 0.000000 5.714403 2.131852 4.433714 6.259760 5.614453 5.646476 6.897766 6.013396 4.597372 3.838658 2.691780 4.820272 4.969538 2.920377 4.142076 1.107458 2.126494 3.256800 3.715819 5.734485 6.653915 4.944863 7.155943 6.964955 7.768906 5.391846 6.998991 6.274548 5.751168 2.659295 4.733662 6.653733 6.961933 1.799298 0.000000 7.765052 4.508254 5.602450 10.095675 5.837686 4.782936 7.179379 6.270173 6.668275 6.772963 5.906607 8.132015 8.711309 6.655033 8.037049 3.771605 2.307148 1.075104 4.813367 4.822503 5.301033 3.793972 7.970720 7.208553 7.577954 5.562237 6.735244 7.137330 8.854626 6.314114 8.720134 10.628966 10.669313 4.281408 4.288188 0.000000 0.5229766 0.3004522 0.2045925 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10440 NPrTT= 53082 LenC2= 9416 LenP2D= 30397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.726492704477 -802.744749794697 -0.018257090219 -802.949199622760 -0.204449828063 -802.346114547049 0.603085075712 -803.061899728878 -0.715785181829 -803.111484037341 -0.049584308463 -803.114292402281 -0.002808364940 -803.114339483035 -0.000047080754 -803.114370504653 -0.000031021618 -803.114374861551 -0.000004356898 -803.114248390380 0.000126471171 -803.114248181312 0.000000209068 -803.114248752947 -0.000000571636 -803.114248838948 -0.000000086001 -803.114248875268 -0.000000036320 -803.114248876789 -0.000000001521 -803.114248876886 -0.000000000098 -803.114248876883 0.000000000004 -803.114248876903 -0.000000000020 -803.114248877 19 7.999435708654e+02 -4.528390101543e+03 1.597414241065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78171946e-01 -7.40594127e-01 -5.39326738e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001793852 0.049748328 -0.048618798 -0.008851403 -0.002804574 0.011201445 -0.005774177 0.000139988 0.002211304 -0.007323023 -0.006586907 -0.006747184 0.006081602 -0.004530185 0.002338662 -0.001101105 -0.000294932 0.000925022 0.005648444 0.008083121 -0.004782429 0.003209082 0.002264023 -0.009399390 -0.006331908 -0.043880693 0.045692255 -0.005912616 0.001276987 0.000017124 0.009105902 -0.003047731 0.007035998 0.007699169 0.003577767 -0.002374231 0.011540529 0.012146180 0.003541958 -0.001364285 -0.002163233 -0.000813563 0.006432535 0.000530406 -0.000135055 0.008313675 -0.001951234 -0.001374249 0.031739061 0.002233401 -0.016379210 -0.018545452 -0.005080789 0.003581599 0.003131512 0.000994524 -0.002953131 0.003808002 0.002340569 0.005747380 -0.004758361 0.003411128 -0.001948009 0.001350640 -0.005617298 -0.002293192 -0.000353768 -0.001374829 -0.000761364 0.001627661 -0.000922453 0.007583461 -0.008673060 0.001310174 -0.000519769 -0.000638030 -0.007146020 0.001730672 -0.007885401 0.003556070 0.001013142 0.001187765 0.001370537 0.000437236 -0.000670486 0.001474074 -0.000686801 -0.000926135 -0.002938402 0.001149662 0.005421479 -0.001413011 0.001207504 0.010081883 -0.006091286 0.003881367 -0.002181120 0.011136781 -0.001418070 -0.001088863 -0.002872430 -0.000237926 -0.003236311 0.000415096 -0.005474282 -0.032557289 -0.007293148 0.007620863 0.049748328 0.011340492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.133107757268 -803.133127403610 -0.000019646342 -803.133126646024 0.000000757586 -803.133127606641 -0.000000960617 -803.133127623766 -0.000000017125 -803.133127637685 -0.000000013919 -803.133127638427 -0.000000000742 -803.133127638522 -0.000000000095 -803.133127638554 -0.000000000032 -803.133127639 9 7.990263582255e+02 -4.464786804164e+03 1.566230759486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793525 -18.713598 -14.010756 -14.002332 -9.987175 -9.986147 -9.956433 -9.955542 -9.941743 -9.930411 -9.922589 -9.919265 -9.912007 -9.909520 -9.899195 -9.880884 -9.868409 -9.866992 -0.961727 -0.924799 -0.844211 -0.826883 -0.769083 -0.722144 -0.713577 -0.684275 -0.665864 -0.638207 -0.613947 -0.604295 -0.581280 -0.549294 -0.535023 -0.498289 -0.491437 -0.488057 -0.477467 -0.468354 -0.441490 -0.432473 -0.427362 -0.408940 -0.396512 -0.388277 -0.379186 -0.374409 -0.368450 -0.358276 -0.343440 -0.342180 -0.330173 -0.325328 -0.317532 -0.316455 -0.307816 -0.306564 -0.286020 -0.281752 -0.268789 -0.260046 -0.257773 -0.233794 -0.225751 -0.199865 -0.187499 -0.175110 -0.061935 -0.041260 -0.021070 -0.003854 0.026383 0.054530 0.080263 0.082627 0.088568 0.096435 0.098616 0.105444 0.111647 0.117485 0.127567 0.134375 0.134925 0.137578 0.145106 0.152311 0.158788 0.163044 0.170441 0.173198 0.173932 0.182606 0.189110 0.200516 0.206213 0.208346 0.216768 0.218538 0.221952 0.229168 0.237492 0.245669 0.249888 0.268052 0.273907 0.284887 0.285805 0.287660 0.293097 0.296797 0.300890 0.304438 0.315556 0.320221 0.332629 0.339500 0.343519 0.357281 0.364487 0.366409 0.379336 0.383527 0.388810 0.390343 0.397785 0.403020 0.407538 0.410015 0.417879 0.428584 0.436983 0.443263 0.447327 0.461353 0.466986 0.470779 0.488899 0.506529 0.507060 0.520525 0.526449 0.543405 0.559721 0.568913 0.593512 0.617223 0.623651 0.645573 0.651892 0.675132 0.686952 0.698546 0.747215 0.752220 0.784933 0.803397 0.814641 0.829235 0.850022 0.857273 0.866211 0.902046 0.907171 0.924105 0.936940 0.949900 0.973160 0.976730 0.983901 0.993446 0.999922 1.028981 1.046667 1.055615 1.062866 1.091311 1.101644 1.112983 1.124581 1.146427 1.162215 1.165791 1.166195 1.187101 1.199486 1.222038 1.238980 1.265993 1.267854 1.282420 1.322765 1.336302 1.358055 1.410675 1.457096 1.530093 1.723775 1.765219 22.285896 22.357493 22.524607 22.528528 22.580063 22.591877 22.626489 22.644780 22.652706 22.659264 22.679036 22.711084 22.739483 22.786802 31.491165 31.557300 41.546406 41.599529 29.117420 29.117641 22.047066 22.044349 15.956719 15.958863 15.955551 15.957334 15.962557 15.952027 15.956288 15.953216 15.954376 15.955112 15.953315 15.955785 15.956156 15.956172 2.476872 2.444822 1.845931 2.049228 1.618368 1.727565 1.541099 1.627120 1.802874 1.782901 1.339288 1.337829 1.525729 1.637304 1.576212 1.354348 1.402326 1.398074 1.418408 1.698560 1.423836 1.239327 1.315788 1.318184 1.348586 1.053734 1.290784 1.315232 1.207583 1.306231 1.176140 1.744024 1.354442 1.473435 1.616252 1.227022 1.569054 1.208503 1.267306 1.289662 1.444451 1.351038 1.339160 2.051734 1.331529 1.984303 2.354680 1.596351 1.649488 1.631721 1.608521 1.323946 1.960637 1.320713 1.197089 1.903584 1.416060 1.505176 1.242819 1.297323 1.535495 1.291607 1.631803 1.222179 1.267838 1.255065 1.475412 1.323127 1.353790 1.327795 1.373687 1.244202 0.846695 0.978201 1.496413 1.659405 1.232897 1.659546 1.473853 1.940698 1.470488 1.278883 1.297022 1.439142 1.407342 1.606890 1.322418 1.462774 1.372769 1.366622 1.317769 1.409082 1.493110 1.531600 1.693973 1.501450 2.083748 1.587172 1.441213 1.552506 1.830348 1.673187 2.067437 1.924351 1.676051 1.636884 2.081192 1.805744 2.003440 2.279226 1.657159 2.031768 2.132076 2.314579 2.113604 2.040547 2.171366 2.287720 1.880716 2.193639 2.173055 1.922199 1.833450 1.830291 1.929671 2.281077 1.756967 2.337575 3.142614 2.258909 2.527389 2.344961 2.478198 2.279714 2.307294 2.330945 2.353409 2.626311 2.768991 3.058393 2.615426 2.910905 3.041236 3.070968 2.994708 2.885728 2.966407 3.081368 2.753258 3.126694 3.038050 2.967343 2.879494 2.914925 2.802977 2.960498 2.870077 2.739945 2.761135 2.751017 2.829782 2.705356 2.622881 2.782801 2.682274 2.644643 2.880474 2.839835 2.921708 2.872422 2.832178 2.767240 3.020039 2.776593 2.957507 3.312941 3.192391 4.006989 5.265815 5.328690 57.406226 57.379425 57.411261 57.415219 57.403300 57.384314 57.401849 57.398131 57.384352 57.384705 57.396738 57.396625 57.438615 57.383710 80.071099 80.072660 105.841369 105.843302 7.990263582255D+02 PT5016.300S 2017-11-13T09:01:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251743 -0.307605 -0.448383 -0.642421 0.360226 -0.789677 -0.726994 -0.742249 0.100241 0.189495 0.188201 -0.549179 0.430961 -0.352785 -0.382070 -0.394930 0.256808 -0.504371 0.357738 0.226346 0.222562 0.247658 0.270866 0.215625 0.208639 0.230560 0.209542 0.266344 0.267236 0.251534 0.231923 0.286346 0.292086 0.249801 0.236439 0.295233 0.00000 -9.98615 -9.95643 -9.95554 -9.94174 -9.93041 -9.92259 -9.91926 -9.91201 -9.90952 -9.89920 -9.88088 -9.86841 -9.86699 -0.96173 -0.92480 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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0.40595 1.15902 0.83143 0.80968 0.75734 0.95482 1.00507 1.19786 0.19709 0.26502 0.52802 1.17447 0.81408 0.73971 0.44433 0.76421 0.86415 0.88923 0.01276 -0.02034 -0.00251 1.17425 0.81424 0.72390 0.71881 0.89863 0.90086 0.90998 0.20571 0.19341 0.21115 1.17425 0.81429 0.72492 0.69783 0.92939 0.87182 0.90712 0.21261 0.15652 0.20931 1.17425 0.81428 0.72507 0.69754 0.92516 0.92467 0.85792 0.21786 0.22972 0.13353 1.17451 0.81393 0.78403 0.27882 0.87997 0.84161 0.77201 0.08292 0.09105 0.14281 1.17435 0.81378 0.74897 0.50732 0.91422 0.89086 0.79781 -0.07089 -0.10984 0.18093 1.17437 0.81388 0.75704 0.36601 0.79665 0.88760 0.86175 0.00699 -0.04698 0.17443 1.17429 0.81401 0.74252 0.59395 0.89708 0.93198 0.80795 0.16035 0.20604 0.23895 1.17442 0.81407 0.76754 0.31143 0.86496 0.90135 0.79592 -0.10282 -0.20644 0.13208 1.17437 0.81405 0.75172 0.53014 0.91096 0.91983 0.79129 -0.00034 0.19588 0.24016 1.17432 0.81415 0.74512 0.54377 0.92689 0.88578 0.81722 0.18396 0.08761 0.24235 1.17439 0.81413 0.74537 0.66167 0.90500 0.86331 0.83703 0.12214 0.12621 0.11869 1.17455 0.81400 0.76144 0.26668 0.90202 0.82656 0.81053 -0.03923 0.11634 0.15556 1.17456 0.81410 0.74375 0.56504 0.93309 0.82943 0.78019 0.17508 0.22090 0.22861 0.47745 0.14643 0.51008 0.26933 0.51042 0.27155 0.50981 0.26360 0.50660 0.22494 0.51078 0.28097 0.51081 0.28840 0.51098 0.28621 0.51088 0.28637 0.50662 0.22365 0.50625 0.21778 0.51254 0.24629 0.51461 0.26319 0.49582 0.19824 0.49416 0.19087 0.50650 0.24723 0.50845 0.24857 0.49755 0.22153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309264 -0.332168 -0.457747 -0.705340 0.319899 -0.750954 -0.698047 -0.699996 0.138356 0.152496 0.208244 -0.567130 0.547486 -0.328060 -0.421163 -0.367943 0.211560 -0.464752 0.376123 0.220583 0.218038 0.226587 0.268457 0.208251 0.200790 0.202807 0.202745 0.269729 0.275970 0.241171 0.222200 0.305937 0.314972 0.246268 0.242977 0.280920 0.00000 7.76383722e-01 -1.08923019e+00 8.51520482e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9734 -2.7685 0.0216 3.3999 -73.5012 -105.9942 -113.1112 5.0552 -2.5591 2.7614 24.0343 -8.4587 -15.5756 5.0552 -2.5591 2.7614 135.0600 -45.9192 -23.6761 8.2554 3.8114 -5.1004 -0.2994 -4.2310 -0.9880 -7.1108 -3316.1561 -2401.3243 -414.6144 258.9395 -40.0419 165.5228 99.2591 17.3239 128.1002 -895.6797 -849.5890 -494.8099 -52.8928 -30.5277 14.3585 0 -803.1331276 9.77E-9 2.428E-5 17.8689208,-6.2888329,-11.5800878,3.758441,-1.9026642,2.0530478 C01 [X(C14H18N2O2)] 0.7763837 -1.0892302 0.0085152 @ -0.000030101 -0.000043347 0.000017729 -0.000084356 -0.000031861 0.000055545 -0.000017830 -0.000008128 -0.000032028 -0.000004891 0.000014614 0.000008442 -0.000021583 0.000012637 0.000026683 0.000008377 -0.000001180 -0.000007915 -0.000006555 -0.000043458 -0.000030838 0.000020957 -0.000013665 0.000019347 0.000032143 0.000094167 -0.000008446 -0.000029848 -0.000004525 -0.000005719 0.000125652 0.000057369 -0.000030612 -0.000013402 -0.000018820 -0.000010716 0.000035389 -0.000016637 0.000007042 -0.000036322 -0.000008019 0.000001468 0.000000396 0.000009808 -0.000002828 -0.000020859 -0.000018970 -0.000022818 0.000039540 0.000007150 -0.000017604 -0.000010753 -0.000010792 0.000008564 -0.000014066 0.000008510 0.000017451 -0.000005354 -0.000007348 0.000011097 -0.000006852 -0.000001872 0.000003355 -0.000005909 -0.000004278 0.000006792 0.000014487 0.000017912 0.000002411 0.000012880 0.000007635 0.000005224 0.000005256 -0.000004936 -0.000007373 0.000004419 0.000002689 -0.000001966 -0.000005129 0.000010976 -0.000002623 0.000007849 0.000009105 -0.000013713 0.000002467 0.000003462 0.000002320 0.000004835 0.000001540 0.000005167 0.000005917 0.000002952 0.000006667 0.000011369 -0.000013427 -0.000014799 -0.000002435 0.000011090 0.000000502 0.000010196 -0.000002067 0.000002977 -0.000002207 -0.000007063 -0.000004927 -0.000023676 -0.000011223 0.000006139 228.16199999999986 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000207702 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10746.inp" -scrdir="/scratch/" chk=000207702-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 000207702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000058 0.052410 0.017434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.464112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.3965479306 216 504 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333708 0.000000 2.341236 2.739744 0.000000 5.030260 5.674526 6.138726 0.000000 2.951488 4.042419 1.494815 7.459784 0.000000 4.425695 4.161647 2.436156 8.551512 1.548131 0.000000 3.119064 5.099247 2.496381 7.691872 1.552319 2.540788 0.000000 3.129663 4.877916 2.494689 7.903806 1.552095 2.541148 2.547982 0.000000 1.277621 3.070498 1.376661 4.925822 2.549491 3.772963 3.117860 3.121590 0.000000 2.430938 2.494988 2.462503 3.748092 3.894483 4.847921 4.501222 4.517647 1.523861 0.000000 3.752883 1.439010 2.981585 4.236249 4.467365 5.016044 5.295932 5.209913 2.629861 1.424566 0.000000 2.789459 3.766594 3.706524 2.445302 5.021352 6.133264 5.369535 5.512055 2.485334 1.413139 2.435359 0.000000 4.206854 4.279556 4.926910 1.394986 6.323338 7.308484 6.709159 6.851627 3.824175 2.478774 2.841293 1.420190 0.000000 4.887335 2.447068 4.383839 3.731914 5.872523 6.375837 6.631845 6.595292 3.900658 2.460225 1.410494 2.807070 2.452695 0.000000 5.077244 3.747312 5.187647 2.453993 6.671439 7.398165 7.246054 7.309639 4.371349 2.852061 2.449557 2.446666 1.426258 1.406514 0.000000 5.000488 1.498628 3.465001 6.411516 4.556484 4.544336 5.883045 4.998837 3.846823 3.402790 2.442640 4.604549 5.057279 3.184191 4.456227 0.000000 5.940979 2.415575 4.012746 7.828105 4.744066 4.251852 6.141455 5.213451 4.784859 4.633125 3.709964 5.934167 6.455391 4.467627 5.812534 1.464666 0.000000 6.877625 3.500801 4.788508 9.037065 5.228984 4.393361 6.615034 5.683457 5.751380 5.759699 4.871104 7.099220 7.656883 5.625356 6.995074 2.696525 1.232066 0.000000 3.225923 1.885796 1.031270 6.254825 2.186172 2.494981 3.252194 3.254357 2.051506 2.540152 2.524544 3.923364 4.939365 3.891961 4.911731 2.729134 3.180285 3.969625 0.000000 4.808012 4.035582 2.706046 8.531162 2.202737 1.106119 2.777343 3.513633 4.026570 4.910135 4.937305 6.191587 7.273899 6.214437 7.267932 4.680678 4.353836 4.463646 2.512051 0.000000 5.128574 5.256095 3.406781 9.530725 2.185091 1.103855 2.795544 2.776597 4.669490 5.861347 6.106185 7.098076 8.324319 7.474212 8.474991 5.548600 5.129322 5.091277 3.587084 1.788737 0.000000 4.806612 3.798173 2.686351 8.643475 2.204639 1.106427 3.514580 2.800293 4.012831 4.895955 4.838870 6.257637 7.341313 6.152051 7.281363 3.849798 3.353634 3.404095 2.481677 1.794515 1.789748 0.000000 2.454761 5.402304 2.759489 7.103822 2.192447 3.501893 1.102100 2.794447 2.864598 4.269257 5.309418 4.885221 6.263352 6.584368 6.996573 6.214681 6.695781 7.312579 3.676898 3.785640 3.809371 4.364171 0.000000 3.626684 4.990403 2.750136 7.655720 2.198756 2.772027 1.105200 3.513917 3.406990 4.555755 5.211751 5.422356 6.658550 6.467269 7.101844 5.984360 6.211011 6.662866 3.257933 2.548993 3.133948 3.789182 1.794496 0.000000 4.030959 6.043800 3.453697 8.752166 2.191083 2.797531 1.105669 2.786285 4.148818 5.574029 6.345435 6.436913 7.793740 7.700715 8.341769 6.714716 6.812664 7.137578 4.163405 3.136658 2.597670 3.819910 1.796306 1.793864 0.000000 3.660904 4.607117 2.758762 8.038807 2.199418 2.763225 3.514452 1.105568 3.430711 4.602509 5.077433 5.682868 6.923555 6.419960 7.231988 4.406425 4.533078 4.973642 3.270420 3.792743 3.089400 2.564387 3.816521 4.367291 3.793146 0.000000 4.027485 5.863006 3.452341 8.932514 2.190724 2.808399 2.775735 1.105460 4.146047 5.584059 6.274693 6.550330 7.912046 7.670287 8.395517 5.959301 5.997440 6.294502 4.169372 3.816360 2.589169 3.185607 3.125540 3.790597 2.555739 1.793565 0.000000 2.460536 5.174935 2.747821 7.323185 2.191739 3.501440 2.803425 1.102147 2.856489 4.272111 5.206073 5.030465 6.403675 6.530274 7.047368 5.353047 5.826313 6.454448 3.667364 4.362297 3.799612 3.797548 2.597962 3.817091 3.155956 1.795867 1.795530 0.000000 2.359513 4.631775 3.944528 2.714304 5.043734 6.339397 5.173599 5.392290 2.590792 2.141141 3.411930 1.096529 2.200394 3.902982 3.454693 5.436049 6.714945 7.845324 4.410543 6.480810 7.204923 6.589648 4.491282 5.331186 6.182350 5.711492 6.357542 4.734669 0.000000 5.862206 2.640410 5.047865 4.625588 6.494232 6.771407 7.342282 7.262056 4.787879 3.444519 2.163703 3.902577 3.449407 1.095809 2.176158 3.171030 4.264753 5.335239 4.378479 6.535181 7.872637 6.433549 7.417071 7.117044 8.381418 6.989699 8.314425 7.319354 4.998250 0.000000 6.145890 4.618853 6.263414 2.703339 7.751620 8.426450 8.317778 8.394569 5.467427 3.948487 3.440280 3.445236 2.191982 2.172719 1.096510 5.229975 6.542849 7.697777 5.933358 8.252032 9.512744 8.274137 8.066701 8.130183 9.416595 8.283636 9.483368 8.130802 4.373355 2.507376 0.000000 6.027212 6.256286 7.012570 1.015311 8.376534 9.401910 8.640034 8.848334 5.852432 4.578728 4.842344 3.369613 2.106461 4.070144 2.673844 6.947370 8.363277 9.571577 7.037781 9.335775 10.408128 9.447125 8.084183 8.554934 9.711877 8.933974 9.891933 8.296165 3.726581 4.795861 2.492026 0.000000 4.841619 6.255499 6.299225 1.015559 7.502538 8.719891 7.594458 7.856632 4.995895 4.065875 4.829288 2.657917 2.102449 4.551219 3.375381 7.005861 8.413382 9.615242 6.571868 8.756676 9.636886 8.898954 6.884534 7.622483 8.610441 8.086942 8.834068 7.165816 2.495513 5.514297 3.715412 1.743963 0.000000 4.427387 2.132720 3.191370 6.288645 4.195151 4.426725 5.587617 4.325446 3.435557 3.219695 2.684627 4.370779 4.995321 3.589569 4.658670 1.109257 2.126293 3.249652 2.756430 4.804099 5.369449 3.743358 5.813585 5.885775 6.383460 3.646562 5.314286 4.572763 5.054789 3.836686 5.513947 6.911223 6.765497 0.000000 5.714403 2.131852 4.433713 6.259759 5.614453 5.646476 6.897766 6.013396 4.597372 3.838657 2.691780 4.820271 4.969537 2.920376 4.142075 1.107458 2.126494 3.256800 3.715819 5.734486 6.653916 4.944863 7.155942 6.964954 7.768906 5.391846 6.998991 6.274548 5.751167 2.659294 4.733662 6.653733 6.961932 1.799298 0.000000 7.765052 4.508254 5.602450 10.095675 5.837687 4.782936 7.179380 6.270174 6.668276 6.772963 5.906607 8.132014 8.711309 6.655033 8.037048 3.771605 2.307148 1.075104 4.813367 4.822503 5.301034 3.793973 7.970720 7.208553 7.577955 5.562237 6.735245 7.137330 8.854627 6.314114 8.720134 10.628966 10.669313 4.281407 4.288188 0.000000 C14H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,6,7,8,17,15,14,16,12,13,10,11,9,5,4,3,1,2/E:(2,3,4)/CRV:1.2,5.2,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36O1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s1s3;s9;s2s10;s10;s4s12;s11;s13s14;s2;s16;s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;s14;s15;s4;s4;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5229766 0.3004522 0.2045926 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= 10440 NPrTT= 53082 LenC2= 9416 LenP2D= 30397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.756922190258 -802.708503169578 0.048419020680 -802.927052836105 -0.218549666527 -802.497797562297 0.429255273808 -803.104961553471 -0.607163991174 -803.129308095068 -0.024346541597 -803.132990516256 -0.003682421187 -803.133218307918 -0.000227791662 -803.133246723022 -0.000028415105 -803.133253030387 -0.000006307365 -803.133138833018 0.000114197369 -803.133138848870 -0.000000015852 -803.133139108894 -0.000000260024 -803.133139197113 -0.000000088219 -803.133139224043 -0.000000026930 -803.133139225868 -0.000000001825 -803.133139226068 -0.000000000200 -803.133139226112 -0.000000000044 -803.133139226068 0.000000000044 -803.133139226 19 7.990263189658e+02 -4.464786828342e+03 1.566230822219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754388. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 4.50D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.28D+02 2.32D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 9.84D-01 2.03D-01. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 3.39D-04 2.31D-03. 68 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 5.47D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 3.71D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.05D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.98D-15 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.795 -22.623 184.286 3.016 -10.991 102.398 423.132 -62.009 353.572 16.635 -47.664 169.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.900S 2017-11-13T09:12:06.000+01:00 -18.79353 -18.71359 -14.01076 -14.00234 -9.98718 -9.98614 -9.95643 -9.95554 -9.94175 -9.93040 -9.92258 -9.91927 -9.91200 -9.90952 -9.89919 -9.88089 -9.86842 -9.86700 -0.96172 -0.92480 -0.84421 -0.82689 -0.76908 -0.72214 -0.71358 -0.68428 -0.66586 -0.63820 -0.61395 -0.60430 -0.58128 -0.54929 -0.53502 -0.49828 -0.49144 -0.48806 -0.47747 -0.46835 -0.44148 -0.43247 -0.42736 -0.40894 -0.39651 -0.38828 -0.37919 -0.37441 -0.36845 -0.35828 -0.34344 -0.34218 -0.33018 -0.32533 -0.31753 -0.31646 -0.30782 -0.30657 -0.28602 -0.28175 -0.26878 -0.26004 -0.25777 -0.23379 -0.22575 -0.19987 -0.18749 -0.17511 -0.06193 -0.04125 -0.02107 -0.00385 0.02639 0.05453 0.08026 0.08263 0.08858 0.09644 0.09862 0.10544 0.11165 0.11748 0.12757 0.13437 0.13492 0.13756 0.14511 0.15231 0.15878 0.16304 0.17045 0.17319 0.17392 0.18260 0.18911 0.20052 0.20620 0.20835 0.21676 0.21854 0.22195 0.22917 0.23748 0.24568 0.24989 0.26808 0.27392 0.28491 0.28579 0.28764 0.29309 0.29677 0.30088 0.30443 0.31553 0.32021 0.33263 0.33954 0.34351 0.35730 0.36449 0.36641 0.37933 0.38352 0.38881 0.39035 0.39780 0.40303 0.40755 0.41002 0.41788 0.42859 0.43700 0.44325 0.44735 0.46136 0.46699 0.47078 0.48889 0.50655 0.50706 0.52054 0.52647 0.54339 0.55971 0.56891 0.59350 0.61721 0.62365 0.64559 0.65188 0.67513 0.68696 0.69854 0.74721 0.75220 0.78493 0.80339 0.81461 0.82923 0.85002 0.85729 0.86621 0.90205 0.90717 0.92410 0.93696 0.94991 0.97317 0.97673 0.98391 0.99346 0.99991 1.02898 1.04668 1.05562 1.06286 1.09130 1.10165 1.11300 1.12457 1.14644 1.16221 1.16580 1.16619 1.18710 1.19947 1.22203 1.23896 1.26599 1.26786 1.28244 1.32275 1.33632 1.35805 1.41068 1.45710 1.53006 1.72378 1.76522 22.28590 22.35750 22.52460 22.52852 22.58006 22.59189 22.62649 22.64477 22.65270 22.65925 22.67904 22.71109 22.73950 22.78680 31.49116 31.55729 41.54640 41.59954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309254 -0.332184 -0.457596 -0.705343 0.319817 -0.751021 -0.697940 -0.700070 0.138167 0.152486 0.208248 -0.567051 0.547457 -0.328103 -0.421073 -0.367930 0.211616 -0.464780 0.376094 0.220602 0.218072 0.226598 0.268464 0.208238 0.200783 0.202835 0.202785 0.269754 0.275921 0.241178 0.222181 0.305940 0.314967 0.246282 0.242943 0.280915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.309254 -0.332184 -0.081502 -0.084436 0.319817 -0.085749 -0.020455 -0.024695 0.138167 0.152486 0.208248 -0.291130 0.547457 -0.086925 -0.198891 0.121295 0.211616 -0.183864 0.00000 8.22249167e-01 1.04924188e+00 1.09431657e-01 2.46794925e+02 -2.26233391e+01 1.84286255e+02 3.01552804e+00 -1.09913720e+01 1.02397994e+02 -8.2803 0.0006 0.0008 0.0011 4.6275 6.2326 25.5959 37.5670 52.7191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5847 37.5446 52.7056 60.8852 64.3178 106.7333 130.1954 149.8587 166.7187 193.8755 202.1878 219.7108 239.8175 257.9160 260.1007 305.6612 315.5877 336.0161 337.6570 358.4186 366.3769 388.2264 391.8731 409.4291 422.4959 434.8565 457.4933 478.6098 523.0531 546.6697 587.3778 636.3068 656.6653 681.6310 700.3901 741.1120 757.3883 769.4712 780.1172 811.2766 816.6731 881.9187 902.0846 915.2720 919.3138 926.2321 940.6283 947.4277 951.7895 974.9611 977.8678 1033.5759 1036.9402 1039.6685 1069.2585 1139.7304 1166.1312 1195.3638 1218.2794 1232.5326 1236.7388 1246.7205 1275.3064 1326.5371 1347.0026 1368.2477 1373.8033 1385.1131 1398.0060 1434.0587 1449.3828 1461.5616 1467.8457 1469.1655 1471.8265 1481.9729 1483.5908 1503.4411 1522.2765 1576.2207 1590.2656 1631.1317 1645.3696 2151.3279 2965.3966 2975.1624 2980.7085 2985.3616 3022.7001 3068.2394 3075.0549 3078.8639 3089.7921 3103.7035 3107.2191 3125.3163 3134.1770 3151.9531 3375.1105 3425.3472 3568.6758 3709.2420 4.2495 3.9327 3.4862 3.1499 4.0158 3.9888 4.5831 4.1321 4.6304 1.0333 4.6644 3.3895 4.0099 1.1153 1.0558 3.2497 3.0939 3.0439 3.8287 1.5567 2.4120 3.7452 1.2230 2.7779 3.9745 3.8932 2.7015 3.4546 5.1348 5.6662 3.7896 1.2285 6.5949 1.2703 4.2857 4.9658 3.7402 1.4870 2.9802 3.0195 1.9500 6.4985 3.1698 1.6932 1.6061 1.6405 1.3760 2.6778 1.2054 3.7404 1.6770 1.3880 1.5580 1.4434 3.2549 1.3967 2.1807 1.0564 2.3498 3.0233 2.5062 1.5682 3.6198 2.6008 1.3470 1.2048 1.2087 6.7180 1.2220 3.8349 1.0474 1.0953 1.1023 1.0775 1.0485 3.3764 1.0560 1.0630 1.7673 6.0344 5.4260 2.8147 1.5125 6.0123 1.0564 1.0357 1.0353 1.0361 1.1046 1.1002 1.0999 1.0995 1.0986 1.1000 1.0995 1.0878 1.0909 1.0966 1.0804 1.1605 1.0450 1.1041 0.0016 0.0033 0.0057 0.0069 0.0098 0.0268 0.0458 0.0547 0.0758 0.0229 0.1123 0.0964 0.1359 0.0437 0.0421 0.1789 0.1816 0.2025 0.2572 0.1178 0.1908 0.3326 0.1107 0.2744 0.4180 0.4338 0.3331 0.4662 0.8277 0.9977 0.7703 0.2931 1.6755 0.3477 1.2387 1.6070 1.2641 0.5187 1.0686 1.1709 0.7663 2.9780 1.5198 0.8357 0.7997 0.8292 0.7173 1.4162 0.6434 2.0948 0.9448 0.8736 0.9870 0.9193 2.1926 1.0690 1.7472 0.8894 2.0549 2.7060 2.2585 1.4361 3.4687 2.6965 1.4400 1.3289 1.3441 7.5939 1.4072 4.6467 1.2964 1.3786 1.3993 1.3703 1.3383 4.3690 1.3695 1.4157 2.4129 8.8332 8.0849 4.4123 2.4125 16.3947 5.4733 5.4016 5.4196 5.4408 5.9463 6.1025 6.1279 6.1407 6.1793 6.2432 6.2543 6.2604 6.3138 6.4186 7.2510 8.0223 7.8408 8.9503 1.6279 1.2549 1.2237 2.7658 3.6060 7.2225 1.8872 0.3047 0.1635 0.2252 2.8977 15.0376 1.2710 0.5639 0.1662 7.8134 9.9214 0.4953 1.1646 121.8670 48.8578 7.1336 138.9405 1.0533 2.9500 8.2565 2.2955 1.5921 2.9483 16.1053 14.2110 72.9665 3.1738 53.9049 8.4459 12.4951 2.6120 57.6968 21.3329 30.8559 25.0917 95.7925 8.7854 0.6247 14.1101 4.4056 8.3351 1.2186 0.6947 43.6637 1.2465 0.0377 6.8153 0.2810 13.6774 21.8201 50.1981 1.8075 2.9812 21.7783 108.9138 1.9940 97.9165 50.7885 25.5127 32.9627 35.3958 5.1730 38.9601 12.8375 0.3451 2.7518 40.4173 39.3192 1.4445 177.4512 6.7779 27.4166 261.6306 58.0083 185.1272 8.0568 248.5798 1.4762 23.3435 18.3914 38.3588 34.2281 16.0375 12.7147 39.6995 28.4738 72.2492 2.1896 18.3203 17.4359 10.6454 15.8611 155.0620 68.1048 86.3986 22.3171 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.09 0.14 0.04 0.03 -0.03 0.02 0.03 -0.05 0.00 -0.03 -0.02 0.01 0.05 -0.05 0.05 0.00 -0.21 0.04 -0.04 0.08 -0.06 0.20 -0.03 0.00 0.05 0.04 0.01 0.02 0.01 0.03 0.01 -0.03 0.00 0.01 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