Gaussian 09 GINC-KIMIK2034 CBGUSER 000019812 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 1 1 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26646.inp" -scrdir="/scratch/" chk=000019812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019812 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 7 9 10 11 12 4 7 8 15 5 16 17 6 18 19 7 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 14 1.2245 1.4839 1.535 1.5351 1.535 1.5299 1.5151 1.5153 1.0974 1.5233 1.0974 1.0942 1.5237 1.0939 1.0969 1.508 1.0937 1.0919 1.4695 1.0969 1.097 1.4602 1.0959 1.096 1.0933 1.0942 1.0946 1.0939 1.0939 1.094 1.0923 1.0946 1.0941 1.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 9 10 10 11 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 7 7 20 1 1 3 3 3 3 13 13 22 2 2 2 14 14 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 11 12 12 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 3 6 6 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.8161 110.7987 110.819 108.0971 108.0969 108.1016 101.2493 112.9896 109.8371 113.0136 107.5636 111.6122 104.1178 111.4278 112.182 109.6483 111.3564 108.0944 104.4135 112.3552 109.9311 112.0849 110.0705 107.9688 101.9872 111.389 111.8792 108.9318 111.3586 110.95 124.4254 123.5687 112.0058 111.4166 109.6643 110.5973 109.1791 109.8417 105.9873 109.6678 108.2114 108.2113 111.1261 111.1269 108.4017 109.7863 108.2885 108.144 110.9972 109.3792 110.192 108.6989 108.131 108.1276 110.6082 110.5894 110.5967 109.8477 108.1337 108.2553 109.4223 110.9444 110.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 8 9 8 9 13 14 13 14 14 13 14 13 17 26 17 26 -1 -1 -2 -2 179.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1175 180.0148 180.0425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 7 7 7 8 8 8 15 15 15 4 4 8 8 15 15 4 4 4 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 3 3 3 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 17 5 16 17 5 16 17 1 6 1 6 1 6 13 22 23 13 22 23 13 22 23 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 24 25 2 24 25 2 24 25 60.0004 -178.632 -61.3681 179.9935 -58.6389 58.625 -60.0058 61.3617 178.6257 -66.3293 55.0002 174.3971 172.0768 -66.5937 52.8031 55.2896 176.6191 -63.984 179.9543 -59.9244 59.8576 -58.441 61.6803 -178.5377 58.3432 178.4644 -61.7536 65.8596 -174.7854 -55.4219 -55.7576 63.5975 -177.039 -172.5418 -53.1868 66.1768 33.3518 -84.7586 153.8872 154.5087 36.3983 -84.9559 -80.1538 161.7359 40.3816 165.6624 -14.2707 44.5224 -135.4107 -79.132 100.9349 64.5122 -174.4966 -57.961 178.7446 -60.2642 56.2714 -59.8609 61.1302 177.6659 -41.5634 -163.2614 76.4772 77.7637 -43.9342 -164.1956 -162.6517 75.6503 -44.6111 31.1995 -84.8641 150.3094 153.0757 37.012 -87.8145 -86.7456 157.1907 32.3642 169.7049 -10.3613 -72.4569 107.4768 50.2274 -129.8389 -15.3786 -134.9828 104.2489 -136.6672 103.7285 -17.0398 107.5159 -12.0884 -132.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7076 LenP2D= 23393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.70D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00151 0.00236 0.00260 0.00334 0.00405 0.00562 0.00615 0.01561 0.02461 0.02730 0.02796 0.03568 0.03719 0.03942 0.04148 0.04506 0.04714 0.04934 0.04969 0.05027 0.05158 0.05338 0.05665 0.05757 0.05768 0.05774 0.05809 0.05838 0.05843 0.05977 0.06081 0.06700 0.06962 0.07020 0.07154 0.07202 0.08133 0.08632 0.09430 0.09680 0.10515 0.11074 0.13175 0.13563 0.14374 0.14527 0.14800 0.15900 0.16002 0.16013 0.16019 0.16064 0.16102 0.16275 0.16515 0.16716 0.20262 0.21436 0.22094 0.22865 0.25178 0.26743 0.27441 0.28644 0.29102 0.29346 0.29559 0.30131 0.30864 0.31347 0.32948 0.33843 0.33993 0.34008 0.34045 0.34114 0.34147 0.34220 0.34285 0.34328 0.34340 0.34353 0.34365 0.34370 0.34384 0.34427 0.34449 0.34548 0.34599 0.34697 0.35223 0.37542 0.40148 0.92049 1.04358 RFO step: Lambda=-2.14204169D-08. 1 2 0.00065050 0.00000031 0.00000023 0.00000018 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 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 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.36649 2.97151 2.88397 2.88239 2.88529 2.92522 2.93305 2.92719 2.10048 2.94729 2.09475 2.08549 2.92982 2.08247 2.08970 2.89129 2.09463 2.08574 2.77277 2.09856 2.09503 2.75115 2.08995 2.08951 2.07838 2.08038 2.07998 2.07958 2.08045 2.08045 2.07799 2.08007 2.08024 2.33645 1.91114 1.89061 1.91072 1.91874 1.91534 1.91708 1.80893 2.06899 1.90105 1.92449 1.84686 1.90018 1.80884 1.91662 1.97595 1.91854 1.96029 1.88302 1.82317 1.95847 1.91821 1.96674 1.92298 1.87461 1.83476 1.94952 2.00318 1.88184 1.93702 1.85557 2.16329 2.21792 1.90167 2.00645 1.88025 1.91107 1.90562 1.90674 1.84691 1.97292 1.84239 1.84418 1.95252 1.95271 1.89194 1.89549 1.90332 1.90196 1.91576 1.92736 1.91956 1.90575 1.90669 1.90708 1.91421 1.91346 1.91655 1.89710 1.90073 1.90366 1.92762 1.91397 1.92040 3.16519 3.24022 3.14436 3.18416 1.05824 -3.08531 -1.08285 -3.13249 -0.99285 1.00961 -1.04229 1.09734 3.09981 -1.01142 1.07575 -3.11182 -3.08655 -0.99938 1.09623 1.08629 -3.10972 -1.01411 -3.13190 -1.03850 1.05857 -1.04421 1.04919 -3.13693 1.06508 -3.12470 -1.02763 1.03091 3.13185 -1.05524 -1.06706 1.03388 3.12998 3.10478 -1.07746 1.01863 0.59102 -1.45795 2.71950 2.72963 0.68066 -1.42508 -1.36927 2.86495 0.75921 2.80370 -0.31310 0.57206 -2.54475 -1.48009 1.68630 1.32820 -2.82635 -0.82561 -2.87543 -0.74679 1.25395 -0.85651 1.27213 -3.01031 -0.65999 -2.79590 1.40264 1.38764 -0.74828 -2.83292 -2.79888 1.34839 -0.73625 0.46140 -1.57478 2.59466 2.59189 0.55571 -1.55803 -1.59797 2.64904 0.53529 3.07461 -0.09276 -1.12662 1.98920 0.89907 -2.26830 -1.72365 2.47067 0.39121 2.46855 0.37969 -1.69977 0.46625 -1.62261 2.58111 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00015 0.00004 0.00013 0.00020 0.00010 0.00005 0.00012 0.00001 0.00005 0.00007 0.00009 0.00004 0.00005 0.00008 0.00002 0.00003 0.00006 -0.00007 -0.00007 -0.00003 -0.00009 -0.00009 -0.00005 -0.00009 -0.00009 -0.00005 0.00013 0.00009 0.00015 0.00011 0.00007 0.00003 0.00008 -0.00003 -0.00006 0.00017 0.00006 0.00003 0.00008 -0.00003 -0.00006 -0.00001 0.00027 -0.00006 -0.00007 -0.00004 -0.00009 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00003 -0.00002 0.00007 0.00005 0.00004 0.00004 0.00005 0.00009 -0.00001 -0.00002 -0.00016 -0.00002 0.00004 0.00005 -0.00001 -0.00008 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00006 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00006 -0.00007 0.00010 -0.00007 -0.00005 -0.00011 -0.00013 0.00018 0.00004 0.00004 -0.00002 -0.00001 0.00008 0.00001 -0.00001 -0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00006 0.00001 0.00004 -0.00001 -0.00008 -0.00003 -0.00034 -0.00003 -0.00030 0.00023 0.00056 0.00069 0.00063 0.00056 0.00069 0.00063 0.00058 0.00071 0.00065 0.00087 0.00088 0.00085 0.00093 0.00094 0.00091 0.00081 0.00081 0.00079 0.00069 0.00067 0.00070 0.00058 0.00057 0.00059 0.00071 0.00070 0.00072 0.00023 0.00026 0.00026 0.00034 0.00038 0.00037 0.00020 0.00024 0.00023 -0.00002 -0.00002 -0.00010 0.00004 0.00004 -0.00004 -0.00005 -0.00005 -0.00013 -0.00006 -0.00004 -0.00015 -0.00013 0.00006 0.00007 0.00045 0.00033 0.00025 0.00054 0.00043 0.00035 0.00041 0.00030 0.00022 0.00007 0.00008 0.00011 0.00010 0.00011 0.00014 0.00006 0.00006 0.00009 -0.00008 -0.00011 -0.00004 -0.00009 -0.00012 -0.00005 -0.00009 -0.00011 -0.00005 0.00009 0.00007 0.00012 0.00011 0.00007 0.00005 -0.00088 -0.00104 -0.00118 -0.00064 -0.00080 -0.00095 -0.00077 -0.00093 -0.00108 2.36648 2.97178 2.88392 2.88232 2.88525 2.92513 2.93307 2.92723 2.10048 2.94728 2.09473 2.08547 2.92979 2.08246 2.08969 2.89124 2.09464 2.08573 2.77275 2.09861 2.09497 2.75109 2.08994 2.08950 2.07839 2.08039 2.07999 2.07959 2.08045 2.08044 2.07798 2.08006 2.08023 2.33644 1.91104 1.89058 1.91070 1.91882 1.91539 1.91712 1.80898 2.06905 1.90114 1.92448 1.84684 1.90002 1.80882 1.91666 1.97600 1.91853 1.96021 1.88303 1.82320 1.95845 1.91819 1.96672 1.92300 1.87461 1.83478 1.94954 2.00317 1.88184 1.93705 1.85552 2.16329 2.21796 1.90163 2.00646 1.88021 1.91113 1.90555 1.90684 1.84684 1.97287 1.84228 1.84404 1.95271 1.95275 1.89198 1.89547 1.90332 1.90204 1.91577 1.92735 1.91950 1.90579 1.90673 1.90709 1.91416 1.91343 1.91655 1.89716 1.90074 1.90370 1.92761 1.91389 1.92036 3.16485 3.24019 3.14406 3.18439 1.05880 -3.08463 -1.08222 -3.13192 -0.99216 1.01024 -1.04171 1.09805 3.10045 -1.01054 1.07663 -3.11097 -3.08562 -0.99844 1.09714 1.08710 -3.10891 -1.01332 -3.13121 -1.03783 1.05927 -1.04363 1.04976 -3.13634 1.06580 -3.12400 -1.02691 1.03114 3.13212 -1.05498 -1.06672 1.03426 3.13035 3.10498 -1.07722 1.01886 0.59100 -1.45797 2.71940 2.72967 0.68070 -1.42512 -1.36932 2.86490 0.75908 2.80365 -0.31314 0.57191 -2.54488 -1.48003 1.68637 1.32864 -2.82601 -0.82535 -2.87489 -0.74637 1.25430 -0.85610 1.27243 -3.01009 -0.65992 -2.79582 1.40274 1.38774 -0.74817 -2.83278 -2.79882 1.34846 -0.73616 0.46132 -1.57489 2.59462 2.59180 0.55560 -1.55808 -1.59806 2.64893 0.53524 3.07470 -0.09269 -1.12649 1.98931 0.89914 -2.26825 -1.72453 2.46963 0.39003 2.46791 0.37889 -1.70072 0.46547 -1.62355 2.58003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.002380 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.961829e-08 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 7 9 10 11 12 4 7 8 15 5 16 17 6 18 19 7 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 14 1.2523 1.5725 1.5261 1.5253 1.5268 1.548 1.5521 1.549 1.1115 1.5596 1.1085 1.1036 1.5504 1.102 1.1058 1.53 1.1084 1.1037 1.4673 1.1105 1.1086 1.4558 1.106 1.1057 1.0998 1.1009 1.1007 1.1005 1.1009 1.1009 1.0996 1.1007 1.1008 1.2364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 9 10 10 11 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 7 7 20 1 1 3 3 3 3 13 13 22 2 2 2 14 14 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 11 12 12 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 3 6 6 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.5004 108.324 109.476 109.936 109.741 109.8408 103.6441 118.5445 108.9219 110.2654 105.8172 108.8723 103.6388 109.814 113.2134 109.9242 112.3162 107.8893 104.4598 112.212 109.9054 112.6856 110.1784 107.4073 105.124 111.6993 114.7735 107.8217 110.9831 106.3165 123.9476 127.0773 108.9577 114.961 107.7306 109.4963 109.1837 109.2479 105.8201 113.04 105.561 105.6635 111.8714 111.882 108.4004 108.6037 109.0524 108.9742 109.7649 110.4293 109.9826 109.1915 109.2455 109.2676 109.676 109.6331 109.8105 108.6957 108.9036 109.0716 110.4444 109.6623 110.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 8 9 8 13 14 13 14 13 14 17 26 17 -1 -1 -2 181.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6508 180.1586 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 7 7 7 8 8 8 15 15 15 4 4 8 8 15 15 4 4 4 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 3 3 3 22 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 16 17 5 16 17 5 16 17 1 6 1 6 1 6 13 22 23 13 22 23 13 22 23 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 24 25 2 24 25 2 24 60.6327 -176.7753 -62.0425 -179.4784 -56.8864 57.8464 -59.719 62.873 177.6058 -57.95 61.6362 -178.2941 -176.8463 -57.2601 62.8096 62.2399 -178.1739 -58.1041 -179.4447 -59.5017 60.6513 -59.8289 60.1141 -179.7329 61.0249 -179.0322 -58.8791 59.0667 179.442 -60.4609 -61.1381 59.2372 179.3344 177.8907 -61.734 58.3632 33.8631 -83.5341 155.8158 156.3963 38.9992 -81.651 -78.4533 164.1495 43.4994 160.6404 -17.9392 32.7764 -145.8032 -84.8028 96.6177 76.1001 -161.9379 -47.3038 -164.7501 -42.7881 71.846 -49.0744 72.8876 -172.4783 -37.8145 -160.1934 80.3652 79.5057 -42.8731 -162.3146 -160.364 77.2572 -42.1843 26.4363 -90.2282 148.6629 148.5046 31.8401 -89.2687 -91.5568 151.7787 30.6699 176.1621 -5.3148 -64.5503 113.9727 51.5128 -129.9641 -98.758 141.5591 22.4148 141.4377 21.7548 -97.3895 26.7139 -92.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.520196 0.000000 2.427461 5.198458 0.000000 3.533805 4.992924 1.529939 0.000000 3.537346 6.317994 2.407926 1.523309 0.000000 2.411584 7.331328 2.506333 2.407814 1.523680 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13250 0.85915 0.97911 0.84328 1.27287 1.15489 0.95915 0.35462 0.26653 0.32251 1.15947 0.83082 0.83506 0.75090 0.99597 0.99940 1.00051 0.18481 0.16846 0.16847 1.17423 0.81404 0.72875 0.55233 0.88725 0.87086 0.91060 0.05166 0.00410 0.14962 1.17425 0.81418 0.72450 0.61169 0.90261 0.86774 0.91213 0.16208 0.10353 0.19026 1.17422 0.81423 0.72280 0.61558 0.84762 0.90906 0.93242 0.05277 0.15007 0.23067 1.17418 0.81419 0.72866 0.61202 0.91466 0.86281 0.93970 0.12234 0.07451 0.26445 1.17464 0.81376 0.79733 0.35893 0.90959 0.88715 0.67003 0.08289 0.04704 0.16190 1.17417 0.81417 0.72915 0.65830 0.83465 0.93648 0.95269 0.08035 0.16279 0.23094 1.17425 0.81412 0.73852 0.63817 0.91397 0.77089 0.99064 0.10446 0.01500 0.29423 1.17429 0.81418 0.73967 0.70996 0.96310 0.96553 0.74619 0.18418 0.19159 0.06310 1.17430 0.81419 0.74122 0.70217 0.69439 0.98818 0.99093 0.03021 0.20259 0.20029 1.17429 0.81416 0.73865 0.71769 0.96982 0.85835 0.84744 0.18867 0.13077 0.11978 1.17460 0.81356 0.75984 0.32581 0.97331 0.75764 0.79614 0.02722 0.12837 0.13293 1.17428 0.81384 0.72729 0.28594 0.93188 0.86162 0.84457 0.01667 0.24634 0.19380 0.51393 0.20120 0.51687 0.25406 0.52282 0.28343 0.51766 0.23225 0.51789 0.25924 0.50949 0.22540 0.51066 0.21148 0.50436 0.19820 0.50835 0.21792 0.50931 0.18556 0.50948 0.18474 0.50732 0.20429 0.50995 0.21630 0.51027 0.22880 0.50934 0.22151 0.50951 0.22008 0.50948 0.22032 0.50788 0.19654 0.51027 0.22871 0.51003 0.21653 14.3371 3.9991 -0.0886 14.8846 -26.6503 -77.9706 -75.5279 -4.9445 5.6154 1.6794 33.3993 -17.9210 -15.4784 -4.9445 5.6154 1.6794 255.1481 -10.2245 1.8403 18.8456 59.6367 -6.8657 6.4895 -2.9073 -1.3428 -5.2503 -3596.0667 -751.1805 -285.6766 -139.8342 63.5292 16.0213 0.9866 -6.5378 2.1095 -830.9983 -711.4757 -171.8553 27.2140 10.0357 0.3670 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 0 174.13449999999995 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.927170 0.000000 2.479534 5.935185 0.000000 3.624519 6.114014 1.547958 0.000000 3.668214 7.615654 2.442789 1.559639 0.000000 2.493881 8.323340 2.508563 2.458411 1.550395 0.000000 1.252290 7.410710 1.552101 2.436942 2.445905 1.530005 0.000000 2.902579 5.067160 1.549002 2.662163 3.870691 3.790706 2.544388 0.000000 6.855861 1.572455 5.024055 5.534703 6.965165 7.512295 6.451023 4.153346 0.000000 7.948288 1.526133 5.689864 5.492119 6.934595 7.875596 7.216545 5.147571 2.530583 0.000000 9.291296 1.525294 7.322588 7.527861 8.989739 9.736552 8.806882 6.482886 2.511422 2.498605 0.000000 7.976565 1.526832 6.219813 6.423031 7.979755 8.532816 7.570637 5.098493 2.530769 2.496879 2.497721 0.000000 4.272163 3.658393 2.543739 3.347425 4.755406 5.014903 3.866287 1.467286 2.688423 3.890576 5.034738 3.867006 0.000000 5.465253 2.526657 3.649454 4.262211 5.708223 6.140775 5.048845 2.703494 1.455844 3.000908 3.826827 2.991897 1.236398 0.000000 2.923444 5.924687 1.111528 2.178893 2.818819 3.021046 2.141258 2.179161 4.842889 5.710729 7.186209 6.450837 2.726195 3.623018 0.000000 3.933287 6.140590 2.188197 1.108494 2.199895 2.858916 2.872559 2.798167 5.764894 5.507690 7.619347 6.206845 3.539065 4.467102 3.085477 0.000000 4.571581 5.536594 2.227282 1.103594 2.226553 3.432270 3.407767 3.145611 5.069887 4.737144 6.874429 6.039249 3.351032 3.984816 2.465483 1.788362 0.000000 4.556059 8.174950 3.416588 2.224037 1.101997 2.221710 3.378617 4.720471 7.696113 7.345737 9.557193 8.485759 5.566281 6.472813 3.877109 2.471793 2.713128 0.000000 4.125696 7.808877 2.848815 2.197662 1.105823 2.193024 2.962419 4.375342 7.068546 7.101336 9.085356 8.366018 5.085185 5.923667 2.784423 3.096120 2.469245 1.779430 0.000000 2.844694 8.791941 3.187540 2.979056 2.214298 1.108428 2.146534 4.201406 8.094633 8.336994 10.258447 8.829802 5.515181 6.681130 3.924292 2.970487 4.020999 2.450436 3.083050 0.000000 2.821763 9.208708 3.326016 3.411997 2.248563 1.103725 2.183701 4.649758 8.299980 8.778377 10.577749 9.496536 5.856820 6.962814 3.565717 3.932435 4.273462 2.820537 2.454616 1.770377 0.000000 2.474331 5.686334 2.163417 3.550114 4.512145 4.088743 2.618780 1.110509 4.596076 5.989144 7.014450 5.662890 2.111165 3.235012 2.572583 3.741407 4.127037 5.436085 4.957295 4.494816 4.786478 0.000000 3.211784 5.306419 2.185124 2.842978 4.069521 3.937479 2.880779 1.108641 4.664465 5.333849 6.789108 5.051497 2.110571 3.240753 3.093478 2.531058 3.442177 4.730691 4.798583 4.056636 4.912880 1.770193 0.000000 7.219336 2.151466 5.676890 6.379092 7.793971 8.184826 6.992197 4.633149 1.105954 3.452953 2.657528 2.732122 3.240797 2.131248 5.489922 6.587106 6.024653 8.579492 7.914457 8.749335 8.941901 4.847889 5.135131 0.000000 7.185393 2.152691 5.250400 5.708303 7.027007 7.684719 6.705814 4.660263 1.105719 2.726426 2.667246 3.454360 3.250066 2.131196 4.854585 6.111700 5.108709 7.775219 6.959254 8.382088 8.386281 5.111083 5.324355 1.793813 0.000000 7.052891 2.147012 4.771743 4.477661 5.946046 6.874124 6.271910 4.291617 2.722680 1.099831 3.445766 2.735224 3.201515 2.610288 4.923490 4.424298 3.780144 6.332692 6.205325 7.285517 7.813338 5.226678 4.398138 3.727531 3.057506 0.000000 8.194039 2.153583 5.855825 5.638131 6.965293 8.003855 7.407049 5.532268 2.761242 1.100888 2.704025 3.450105 4.271174 3.362726 5.684531 5.844412 4.754809 7.400880 6.960782 8.581240 8.821626 6.357689 5.890599 3.728292 2.494459 1.800130 0.000000 8.835065 2.152421 6.577982 6.229880 7.658574 8.652654 8.076861 6.021604 3.488224 1.100679 2.748658 2.706775 4.834239 3.995468 6.688273 6.110329 5.467280 7.949561 7.882173 9.029814 9.594914 6.895915 6.061239 4.280433 3.731268 1.807269 1.803227 0.000000 10.081289 2.154324 8.047854 8.096523 9.572256 10.392405 9.543161 7.217598 3.475940 2.726778 1.100468 2.735316 5.812273 4.660290 7.994680 8.085741 7.405950 10.042402 9.715494 10.850384 11.279826 7.824729 7.401088 3.672714 3.675460 3.740220 3.037996 2.515461 0.000000 9.459494 2.155361 7.412346 7.598479 8.974930 9.799220 8.921668 6.754640 2.722176 2.730144 1.100929 3.452380 5.299532 4.086093 7.124381 7.832139 6.852730 9.563247 8.936971 10.417485 10.570796 7.292500 7.199686 2.990046 2.406971 3.715302 2.470046 3.111606 1.799702 0.000000 9.483458 2.155644 7.718560 8.110104 9.583714 10.192468 9.136461 6.732911 2.732403 3.453024 1.100929 2.718921 5.292957 4.088214 7.573676 8.200715 7.557000 10.222371 9.698451 10.709043 11.014684 7.109174 7.053806 2.407789 3.018816 4.277848 3.715675 3.745216 1.799227 1.801565 0.000000 7.094316 2.148657 5.402170 5.586864 7.144546 7.625947 6.685366 4.241416 2.733565 2.727429 3.446146 1.099623 3.183373 2.611559 5.777495 5.272224 5.328298 7.630762 7.629096 7.850256 8.621291 4.859430 4.055589 3.082262 3.732987 2.503496 3.735903 3.055839 3.742434 4.278685 3.712585 0.000000 8.871490 2.152156 7.045657 7.064884 8.614906 9.258734 8.401828 5.991802 3.488082 2.715218 2.737389 1.100725 4.824818 3.994867 7.329550 6.752956 6.622611 9.011619 9.032263 9.494215 10.258224 6.629063 5.832360 3.729530 4.281262 3.082586 3.712216 2.458329 2.512855 3.741940 3.080581 1.807301 0.000000 8.220925 2.154388 6.698938 7.112813 8.658914 9.068275 7.971303 5.434589 2.751599 3.450235 2.712057 1.100815 4.216166 3.332976 6.892915 6.927846 6.818455 9.244245 9.040220 9.370868 9.998379 5.802058 5.428226 2.490581 3.726492 3.736083 4.282117 3.711727 3.065790 3.716012 2.467047 1.798766 1.803733 0.000000 1.6482259 0.2259810 0.2105947 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6859 LenP2D= 22447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.817422080645 -597.816648363906 0.000773716738 -597.841618828356 -0.024970464450 -597.800274399796 0.041344428560 -598.093258867436 -0.292984467640 -598.114864979274 -0.021606111838 -598.118976768675 -0.004111789401 -598.119586085814 -0.000609317138 -598.119644816268 -0.000058730455 -598.119651316020 -0.000006499751 -598.119653362428 -0.000002046408 -598.119812971611 -0.000159609184 -598.119813077666 -0.000000106055 -598.119813051814 0.000000025852 -598.119813135009 -0.000000083194 -598.119813138287 -0.000000003278 -598.119813138363 -0.000000000076 -598.119813138415 -0.000000000053 -598.119813138414 0.000000000001 -598.119813138 19 5.958419927275e+02 -3.165774862678e+03 1.076517987089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.64063448e+00 1.57334848e+00 -3.48534164e-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 8 7 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 1 1 -0.019615289 -0.040812944 0.008615348 0.010691313 0.039878638 0.009757087 0.003222384 0.014683113 -0.011025192 0.011479828 0.008384541 0.002779629 -0.002059208 0.018079195 -0.003783867 0.009536266 0.007814152 0.006162400 -0.007605614 0.007068058 -0.000254751 0.009769319 -0.013250101 0.003686223 -0.016633499 -0.020243350 -0.004850921 0.003368660 0.000577539 -0.002487618 -0.007660663 -0.004473364 -0.001230765 0.003907857 -0.000773097 0.002516773 -0.064850176 -0.009197731 -0.004159345 0.061891883 -0.000312324 0.000788111 0.002618990 -0.001352635 0.006983613 0.000944614 -0.003459500 -0.005981106 0.007861571 0.003787423 -0.000138162 0.000696646 0.006193075 -0.001717601 0.000080538 0.003332806 0.005167942 -0.006710045 -0.000225124 -0.005668322 -0.009504485 -0.002141019 -0.000557095 -0.002029924 -0.006468534 0.002979928 -0.001728066 0.000788431 -0.005848631 0.003268289 -0.001689600 -0.005019678 0.003258352 -0.003837238 0.003725426 -0.003168396 -0.003005385 -0.000643176 -0.000172336 -0.002443478 0.003817302 0.001965705 0.003282072 0.001327798 0.002110551 0.002712409 0.000739805 0.003487323 -0.002353022 0.002731392 0.003536645 -0.000864100 -0.003347423 -0.003952629 -0.002985607 -0.000866754 0.001956952 0.003631842 0.000351480 0.000036641 -0.000325139 -0.004549852 0.064850176 0.012193429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.137119429637 -598.137322352096 -0.000202922459 -598.137322273868 0.000000078227 -598.137323035769 -0.000000761901 -598.137396790593 -0.000073754824 -598.137396605475 0.000000185119 -598.137396937332 -0.000000331857 -598.137397010450 -0.000000073119 -598.137397024846 -0.000000014395 -598.137397025196 -0.000000000351 -598.137397025247 -0.000000000051 -598.137397025252 -0.000000000005 -598.137397025 12 5.949658938024e+02 -3.095549651491e+03 1.042276082604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.848390 -14.290894 -10.131776 -10.107295 -10.101905 -10.101090 -10.077389 -10.059717 -10.046066 -10.036941 -10.018074 -9.998326 -9.989466 -9.989286 -1.090127 -1.045223 -0.878229 -0.865741 -0.841246 -0.837909 -0.827693 -0.779786 -0.735918 -0.723579 -0.700981 -0.643108 -0.634397 -0.630807 -0.621626 -0.581611 -0.571959 -0.564339 -0.551470 -0.536302 -0.529418 -0.521105 -0.518854 -0.516375 -0.516090 -0.514002 -0.509335 -0.497042 -0.466281 -0.460279 -0.442915 -0.424636 -0.413003 -0.398447 -0.389944 -0.379734 -0.374342 -0.364160 -0.289448 -0.173304 -0.156307 -0.125764 -0.115867 -0.087778 -0.085279 -0.083897 -0.063815 -0.045497 -0.027802 -0.024706 -0.019687 -0.014641 -0.009124 -0.005931 0.000067 0.001026 0.015869 0.022241 0.026779 0.029059 0.043170 0.049264 0.052902 0.058478 0.068230 0.074307 0.078524 0.080193 0.084072 0.097410 0.105580 0.110863 0.116245 0.124550 0.131069 0.139005 0.141732 0.145223 0.150288 0.152158 0.164945 0.168375 0.174106 0.181819 0.182176 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3.128715 2.938688 2.772971 3.029024 2.693571 3.129274 2.840178 2.905199 2.693301 2.819253 2.631856 2.637938 2.562694 2.577969 2.629609 2.611681 2.673493 2.597744 2.585811 2.754786 3.244568 2.758282 2.976544 2.887727 2.886600 2.866499 4.084093 5.133649 57.384020 57.408841 57.388867 57.397256 57.397906 57.397988 57.406699 57.405787 57.388673 57.377951 57.373133 57.446147 80.070809 105.844079 5.949658938024D+02 PT3818.200S 2017-04-27T06:49:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H -0.144606 -0.093871 -0.143434 -0.462972 -0.449452 -0.507522 0.096739 -0.573688 -0.454268 -0.551799 -0.538478 -0.559611 0.110572 -0.096228 0.284871 0.229070 0.193755 0.250089 0.222868 0.265112 0.277863 0.297439 0.273732 0.305130 0.305785 0.288395 0.273755 0.260932 0.269151 0.270412 0.270203 0.295579 0.261028 0.273447 1.00000 -10.10109 -10.07739 -10.05972 -10.04607 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.84839 -14.29089 -10.13178 -10.10729 -10.10190 -10.10109 -10.07739 -10.05972 -10.04607 -10.03694 -10.01807 -9.99833 -9.98947 -9.98929 -1.09013 -1.04522 -0.87823 -0.86574 -0.84125 -0.83791 -0.82769 -0.77979 -0.73592 -0.72358 -0.70098 -0.64311 -0.63440 -0.63081 -0.62163 -0.58161 -0.57196 -0.56434 -0.55147 -0.53630 -0.52942 -0.52111 -0.51885 -0.51637 -0.51609 -0.51400 -0.50934 -0.49704 -0.46628 -0.46028 -0.44291 -0.42464 -0.41300 -0.39845 -0.38994 -0.37973 -0.37434 -0.36416 -0.28945 -0.17330 -0.15631 -0.12576 -0.11587 -0.08778 -0.08528 -0.08390 -0.06382 -0.04550 -0.02780 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-0.01060 0.04104 -0.07207 0.12440 -0.08376 0.02256 0.01570 -0.00487 -0.00057 -0.00131 -0.00470 0.00015 0.03245 -0.00021 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13255 0.85911 0.98072 0.85906 1.32025 1.05985 0.98441 0.42432 0.25019 0.30722 1.15951 0.83081 0.83486 0.76369 0.98878 0.99159 0.99443 0.18698 0.18732 0.17172 1.17432 0.81405 0.72604 0.58801 0.85430 0.88277 0.89011 0.03006 0.05733 0.12603 1.17430 0.81425 0.72362 0.63216 0.88406 0.85267 0.91877 0.14299 0.09609 0.22139 1.17429 0.81428 0.72319 0.63054 0.83643 0.91556 0.90611 0.06579 0.20228 0.15818 1.17424 0.81421 0.72549 0.64162 0.90746 0.87208 0.90833 0.14361 0.11836 0.19427 1.17474 0.81380 0.79777 0.37003 0.90891 0.82050 0.69431 0.07725 0.07842 0.13259 1.17420 0.81418 0.72642 0.67209 0.83224 0.96427 0.90928 0.06644 0.24802 0.13998 1.17436 0.81410 0.73909 0.65150 0.84558 0.81673 0.96680 0.07392 0.09337 0.21885 1.17430 0.81421 0.73815 0.71116 0.95986 0.77487 0.93710 0.18458 0.08068 0.17530 1.17429 0.81423 0.73849 0.70465 0.75149 0.97431 0.94659 0.06537 0.20010 0.18080 1.17430 0.81421 0.73831 0.71088 0.99383 0.98032 0.69730 0.20584 0.20462 0.02943 1.17466 0.81360 0.76616 0.34761 0.94563 0.73970 0.80342 0.04530 0.14286 0.14211 1.17430 0.81393 0.73073 0.28576 0.91431 0.85580 0.84182 0.02981 0.24452 0.20579 0.50720 0.22242 0.51238 0.27878 0.51506 0.25749 0.51334 0.24374 0.51346 0.26203 0.50285 0.24166 0.50536 0.22226 0.49468 0.20479 0.50327 0.23374 0.50540 0.20178 0.50585 0.20298 0.50435 0.20621 0.50744 0.22790 0.50698 0.23026 0.50631 0.22152 0.50685 0.22532 0.50669 0.22417 0.50439 0.20561 0.50701 0.23120 0.50723 0.22588 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 O N 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 H H -0.177704 -0.109686 -0.143013 -0.460303 -0.426638 -0.499679 0.131681 -0.547123 -0.394311 -0.550211 -0.550323 -0.549044 0.078943 -0.096770 0.270382 0.208839 0.227448 0.242927 0.224512 0.255491 0.272388 0.300533 0.262984 0.292815 0.291174 0.289446 0.264654 0.262763 0.272172 0.267828 0.269144 0.289996 0.261798 0.266889 1.00000 5.84863643e+00 1.52141676e+00 5.38841185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.8657 3.8671 1.3696 15.4214 -5.3166 -79.9019 -76.8267 -6.3850 -3.7068 -3.0668 48.6985 -25.8868 -22.8117 -6.3850 -3.7068 -3.0668 283.8600 -13.9121 22.9674 30.2106 55.8819 39.0090 18.4630 -3.9133 12.2164 11.9103 -4012.1047 -599.0185 -376.7350 -126.6103 -121.1472 -27.7203 -89.8365 -42.6380 -92.7393 -993.5046 -933.5009 -169.9853 -88.8166 -32.6524 -12.6389 0 -598.137397 5.282E-9 1.668E-5 36.2061075,-19.2461987,-16.9599087,-4.7470558,-2.7559409,-2.2801 C01 [X(C12H20N1O1)] 5.6402055 1.3103958 0.710605 @ 0.000003279 -0.000002071 0.000001739 0.000046401 0.000046229 -0.000001301 -0.000028798 0.000054574 0.000013877 0.000017136 -0.000023163 -0.000011204 -0.000014336 -0.000017689 -0.000012920 0.000043731 -0.000012676 0.000032312 -0.000011208 0.000003110 -0.000004108 0.000039235 0.000037433 0.000030664 -0.000068808 -0.000033541 0.000004473 0.000006488 -0.000012724 -0.000012969 -0.000021269 -0.000004132 -0.000003433 0.000000882 0.000003030 0.000017189 0.000008305 -0.000022034 -0.000014313 -0.000004192 0.000007916 0.000001789 0.000009500 -0.000012193 -0.000008855 -0.000004045 -0.000008086 0.000002970 -0.000014708 0.000001022 -0.000005381 -0.000001299 -0.000006661 -0.000006278 0.000004018 0.000004633 -0.000009576 -0.000009335 -0.000002109 -0.000013179 -0.000004873 0.000003690 -0.000013357 -0.000003130 -0.000015451 -0.000008701 -0.000010020 -0.000023829 0.000000642 0.000012057 0.000005778 0.000013415 0.000008914 0.000009700 0.000000586 -0.000005375 -0.000003211 0.000001990 0.000001765 0.000008074 0.000002614 -0.000004749 0.000006103 0.000002979 0.000003344 0.000003525 0.000005004 0.000002505 0.000007479 0.000001696 0.000001185 0.000006096 0.000003577 0.000003966 -0.000005001 -0.000006946 -0.000004315 -0.000006496 -0.000002098 -0.000002251 0.000002674 -0.000002895 174.13449999999995 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000019812 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 1 1 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6723.inp" -scrdir="/scratch/" chk=000019812-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019812 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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| 0.000231 0.000060 0.079744 0.029488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.1702696141 180 416 180 53 53 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 34 34 34 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 0 174.13449999999995 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.927170 0.000000 2.479533 5.935184 0.000000 3.624519 6.114014 1.547959 0.000000 3.668214 7.615654 2.442790 1.559640 0.000000 2.493881 8.323339 2.508563 2.458410 1.550395 0.000000 1.252290 7.410710 1.552100 2.436942 2.445906 1.530005 0.000000 2.902579 5.067160 1.549002 2.662163 3.870691 3.790706 2.544388 0.000000 6.855860 1.572456 5.024055 5.534703 6.965165 7.512294 6.451022 4.153345 0.000000 7.948288 1.526133 5.689864 5.492119 6.934595 7.875595 7.216544 5.147571 2.530584 0.000000 9.291296 1.525295 7.322588 7.527862 8.989740 9.736552 8.806882 6.482887 2.511423 2.498606 0.000000 7.976565 1.526831 6.219813 6.423032 7.979755 8.532816 7.570637 5.098493 2.530769 2.496879 2.497721 0.000000 4.272163 3.658393 2.543739 3.347426 4.755407 5.014903 3.866287 1.467286 2.688422 3.890576 5.034738 3.867006 0.000000 5.465253 2.526657 3.649454 4.262211 5.708223 6.140775 5.048845 2.703495 1.455843 3.000908 3.826827 2.991896 1.236398 0.000000 2.923445 5.924687 1.111528 2.178894 2.818820 3.021046 2.141258 2.179161 4.842889 5.710728 7.186210 6.450837 2.726195 3.623019 0.000000 3.933287 6.140590 2.188198 1.108493 2.199895 2.858916 2.872558 2.798167 5.764894 5.507690 7.619347 6.206845 3.539066 4.467102 3.085477 0.000000 4.571581 5.536594 2.227282 1.103594 2.226553 3.432269 3.407767 3.145610 5.069887 4.737144 6.874429 6.039249 3.351032 3.984816 2.465483 1.788361 0.000000 4.556059 8.174951 3.416588 2.224037 1.101997 2.221710 3.378618 4.720471 7.696113 7.345737 9.557194 8.485760 5.566282 6.472814 3.877110 2.471793 2.713128 0.000000 4.125697 7.808877 2.848816 2.197663 1.105823 2.193024 2.962419 4.375342 7.068546 7.101336 9.085357 8.366019 5.085185 5.923668 2.784423 3.096120 2.469245 1.779430 0.000000 2.844694 8.791941 3.187540 2.979055 2.214298 1.108428 2.146534 4.201405 8.094632 8.336993 10.258447 8.829802 5.515181 6.681130 3.924292 2.970487 4.020998 2.450435 3.083049 0.000000 2.821763 9.208708 3.326016 3.411997 2.248563 1.103725 2.183702 4.649758 8.299980 8.778377 10.577750 9.496536 5.856819 6.962814 3.565717 3.932435 4.273461 2.820537 2.454615 1.770377 0.000000 2.474330 5.686334 2.163417 3.550113 4.512146 4.088743 2.618779 1.110509 4.596076 5.989144 7.014450 5.662891 2.111165 3.235013 2.572583 3.741407 4.127036 5.436085 4.957295 4.494816 4.786477 0.000000 3.211783 5.306419 2.185123 2.842977 4.069521 3.937478 2.880779 1.108641 4.664465 5.333849 6.789109 5.051498 2.110571 3.240753 3.093478 2.531058 3.442176 4.730691 4.798582 4.056635 4.912880 1.770193 0.000000 7.219336 2.151466 5.676890 6.379092 7.793972 8.184826 6.992197 4.633149 1.105954 3.452952 2.657528 2.732121 3.240797 2.131248 5.489922 6.587106 6.024653 8.579492 7.914457 8.749335 8.941901 4.847890 5.135132 0.000000 7.185393 2.152692 5.250400 5.708303 7.027007 7.684718 6.705813 4.660262 1.105719 2.726427 2.667247 3.454360 3.250065 2.131196 4.854584 6.111699 5.108708 7.775219 6.959254 8.382088 8.386280 5.111083 5.324354 1.793812 0.000000 7.052891 2.147012 4.771743 4.477662 5.946046 6.874124 6.271911 4.291617 2.722680 1.099831 3.445766 2.735225 3.201516 2.610289 4.923491 4.424298 3.780144 6.332692 6.205326 7.285517 7.813338 5.226678 4.398138 3.727531 3.057507 0.000000 8.194040 2.153584 5.855825 5.638131 6.965293 8.003855 7.407049 5.532269 2.761242 1.100889 2.704026 3.450105 4.271175 3.362727 5.684531 5.844413 4.754809 7.400880 6.960783 8.581240 8.821626 6.357690 5.890600 3.728292 2.494459 1.800131 0.000000 8.835065 2.152421 6.577982 6.229880 7.658575 8.652654 8.076861 6.021604 3.488225 1.100679 2.748658 2.706775 4.834240 3.995468 6.688274 6.110329 5.467281 7.949561 7.882174 9.029814 9.594914 6.895916 6.061240 4.280433 3.731268 1.807269 1.803227 0.000000 10.081288 2.154323 8.047854 8.096523 9.572256 10.392405 9.543161 7.217598 3.475940 2.726778 1.100467 2.735316 5.812272 4.660289 7.994679 8.085740 7.405950 10.042402 9.715493 10.850384 11.279826 7.824729 7.401088 3.672713 3.675460 3.740219 3.037996 2.515460 0.000000 9.459494 2.155361 7.412346 7.598480 8.974930 9.799220 8.921668 6.754640 2.722177 2.730144 1.100930 3.452380 5.299532 4.086092 7.124381 7.832139 6.852730 9.563247 8.936971 10.417484 10.570796 7.292500 7.199687 2.990046 2.406971 3.715301 2.470045 3.111605 1.799702 0.000000 9.483458 2.155644 7.718560 8.110105 9.583714 10.192468 9.136461 6.732911 2.732403 3.453024 1.100928 2.718921 5.292957 4.088213 7.573676 8.200715 7.557000 10.222372 9.698451 10.709043 11.014683 7.109174 7.053806 2.407789 3.018817 4.277848 3.715675 3.745216 1.799226 1.801565 0.000000 7.094316 2.148656 5.402170 5.586864 7.144547 7.625947 6.685366 4.241416 2.733565 2.727429 3.446146 1.099623 3.183373 2.611558 5.777496 5.272224 5.328298 7.630763 7.629096 7.850256 8.621291 4.859430 4.055590 3.082262 3.732987 2.503496 3.735903 3.055839 3.742433 4.278685 3.712585 0.000000 8.871490 2.152155 7.045657 7.064884 8.614907 9.258734 8.401828 5.991802 3.488082 2.715218 2.737389 1.100725 4.824818 3.994866 7.329550 6.752956 6.622611 9.011619 9.032263 9.494215 10.258224 6.629063 5.832360 3.729530 4.281263 3.082586 3.712216 2.458329 2.512855 3.741940 3.080581 1.807301 0.000000 8.220925 2.154387 6.698938 7.112813 8.658914 9.068275 7.971303 5.434589 2.751599 3.450235 2.712057 1.100814 4.216166 3.332975 6.892914 6.927846 6.818455 9.244245 9.040220 9.370867 9.998379 5.802058 5.428226 2.490581 3.726492 3.736083 4.282118 3.711727 3.065790 3.716012 2.467047 1.798766 1.803732 0.000000 C12H20NO(1+) 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 0 174.13449999999995 AuxInfo=1/0/N:10,11,12,13,14,5,8,4,6,9,3,7,2,1/E:(1,2,3)/CRV:4.2,5.2,12.3,13.4,14.1/rA:34O1N4CCCCC3CCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s2;s2;s2;s2;s8;s9s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6482257 0.2259810 0.2105947 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= 7750 NPrTT= 38580 LenC2= 6859 LenP2D= 22447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.849369395163 -597.824081625361 0.025287769801 -597.839670415446 -0.015588790085 -597.831160931429 0.008509484018 -598.104321074666 -0.273160143237 -598.131222087355 -0.026901012690 -598.136964912182 -0.005742824826 -598.137304541694 -0.000339629513 -598.137389225991 -0.000084684296 -598.137397615964 -0.000008389973 -598.137399330663 -0.000001714699 -598.137361663043 0.000037667620 -598.137361772082 -0.000000109039 -598.137361779138 -0.000000007056 -598.137361907166 -0.000000128028 -598.137361911692 -0.000000004526 -598.137361911719 -0.000000000027 -598.137361911858 -0.000000000139 -598.137361911865 -0.000000000007 -598.137361912 19 5.949661220346e+02 -3.095549789915e+03 1.042276036354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773617. IVT= 118642 IEndB= 118642 NGot= 4160749568 MDV= 4027940732 LenX= 4027940732 LenY= 4027907891 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664895. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.26D+02 7.31D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 1.10D+02 3.21D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 4.31D-01 9.16D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 5.54D-05 7.06D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 3.93D-09 5.88D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 8.58D-14 2.14D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.25D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.928 -2.814 119.119 7.600 -0.625 101.238 279.757 -17.375 201.431 23.682 -2.721 171.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.700S 2017-04-27T06:51:38.000+02:00 -18.84839 -14.29089 -10.13178 -10.10729 -10.10190 -10.10108 -10.07738 -10.05973 -10.04608 -10.03694 -10.01807 -9.99833 -9.98946 -9.98928 -1.09013 -1.04522 -0.87823 -0.86574 -0.84124 -0.83791 -0.82769 -0.77979 -0.73592 -0.72358 -0.70098 -0.64311 -0.63440 -0.63080 -0.62163 -0.58161 -0.57196 -0.56434 -0.55147 -0.53630 -0.52942 -0.52111 -0.51885 -0.51638 -0.51609 -0.51400 -0.50933 -0.49704 -0.46628 -0.46028 -0.44292 -0.42464 -0.41301 -0.39845 -0.38994 -0.37973 -0.37435 -0.36417 -0.28945 -0.17331 -0.15630 -0.12577 -0.11586 -0.08778 -0.08528 -0.08390 -0.06382 -0.04552 -0.02780 -0.02470 -0.01968 -0.01464 -0.00911 -0.00592 0.00007 0.00103 0.01587 0.02224 0.02678 0.02906 0.04317 0.04926 0.05290 0.05848 0.06823 0.07430 0.07852 0.08019 0.08407 0.09741 0.10557 0.11086 0.11624 0.12456 0.13107 0.13900 0.14174 0.14523 0.15028 0.15216 0.16495 0.16838 0.17411 0.18181 0.18218 0.18836 0.19860 0.20508 0.21060 0.21763 0.24160 0.24404 0.25986 0.27967 0.29198 0.31083 0.31519 0.32149 0.33930 0.34981 0.36478 0.37320 0.38199 0.40420 0.40889 0.42658 0.44839 0.45895 0.46263 0.48984 0.50011 0.53864 0.56052 0.63871 0.67263 0.67900 0.71775 0.73600 0.75899 0.76420 0.77604 0.77910 0.78506 0.79133 0.81316 0.82772 0.83677 0.86883 0.87527 0.90300 0.90664 0.92157 0.95121 0.95735 0.95939 0.98211 0.98970 1.00567 1.01763 1.02400 1.06624 1.08674 1.09157 1.10057 1.13256 1.15012 1.19474 1.24612 1.30132 1.32612 1.35120 1.58921 22.22865 22.34452 22.35501 22.41003 22.41503 22.43924 22.45950 22.51552 22.54928 22.56642 22.57588 22.73135 31.26913 41.45553 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 O N 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 H H -0.177724 -0.109602 -0.142964 -0.460488 -0.426493 -0.499821 0.131781 -0.546986 -0.394349 -0.550220 -0.550196 -0.549015 0.078850 -0.096698 0.270356 0.208870 0.227469 0.242918 0.224484 0.255505 0.272403 0.300524 0.262959 0.292803 0.291151 0.289429 0.264641 0.262767 0.272142 0.267784 0.269099 0.289972 0.261777 0.266870 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.177724 -0.109602 0.127393 -0.024149 0.040909 0.028087 0.131781 0.016496 0.189605 0.266617 0.258830 0.269605 0.078850 -0.096698 1.00000 -5.66729264e+00 1.38061330e+00 1.00700017e-01 1.87927626e+02 -2.81420638e+00 1.19118633e+02 7.60031902e+00 -6.25104405e-01 1.01238198e+02 -21.1495 -18.5822 -5.0262 -0.0005 -0.0003 0.0003 4.1776 26.0245 35.8929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4322 24.2353 35.7177 76.4155 78.7500 99.2868 154.1993 179.2951 209.0046 238.6585 247.1821 248.4192 272.7222 325.1309 337.0210 344.3436 381.9773 398.1736 417.4196 423.1145 493.1373 522.7479 539.9634 567.4546 599.2358 716.2057 737.9028 797.7768 819.4365 825.5399 836.8187 901.4265 910.5076 921.1756 940.3093 950.0436 977.6280 1004.0712 1028.5265 1042.5607 1094.6164 1097.5552 1107.9682 1112.4967 1150.7905 1160.5127 1178.9281 1190.2951 1195.9186 1220.8035 1222.5978 1243.1991 1249.5300 1274.7660 1285.4131 1289.1696 1301.3049 1315.0504 1325.7070 1348.3063 1414.8798 1420.6319 1426.8766 1436.3906 1446.7386 1448.3603 1456.8862 1464.6375 1465.5208 1473.4372 1482.1383 1482.2878 1483.2716 1496.5296 1659.3242 2269.2285 2960.9993 2966.6870 2988.5942 2996.9034 2998.9988 3013.8637 3017.6644 3023.0374 3023.9988 3028.3638 3061.7147 3066.5239 3071.2319 3092.2067 3138.6070 3142.2174 3143.1413 3146.2759 3147.2196 3151.1959 3.0917 3.8573 3.4725 2.6767 3.7181 3.1671 1.1589 2.6638 2.4579 3.5818 1.0364 1.1276 2.6324 3.5028 2.1153 2.1326 3.8874 3.9864 2.8538 2.2870 3.6521 2.7410 3.0541 5.1378 2.5898 4.5326 2.5203 3.0643 2.2600 3.0711 2.1715 2.5881 1.8205 2.0178 1.6455 2.4300 1.6183 1.8725 2.3938 1.1999 1.3362 1.3302 2.1020 1.7250 2.4770 1.4243 1.2672 2.3026 1.4924 1.4792 1.7942 1.8574 1.2335 1.3792 1.5567 1.3400 1.3137 1.4568 1.5894 1.4673 1.1370 1.1447 1.0762 1.0857 1.1036 1.0492 1.1306 1.0445 1.0423 1.0858 1.0532 1.0602 1.0928 1.0522 12.3861 11.6960 1.0652 1.0757 1.0644 1.0658 1.0578 1.0655 1.0975 1.0320 1.0318 1.0332 1.1063 1.0995 1.0950 1.1026 1.1052 1.1056 1.1053 1.1056 1.1053 1.1051 0.0006 0.0013 0.0026 0.0092 0.0136 0.0184 0.0162 0.0505 0.0633 0.1202 0.0373 0.0410 0.1154 0.2182 0.1416 0.1490 0.3342 0.3724 0.2930 0.2412 0.5233 0.4413 0.5246 0.9747 0.5479 1.3699 0.8085 1.1491 0.8941 1.2332 0.8959 1.2391 0.8892 1.0088 0.8572 1.2922 0.9113 1.1122 1.4920 0.7684 0.9433 0.9441 1.5204 1.2579 1.9327 1.1302 1.0377 1.9221 1.2576 1.2989 1.5801 1.6913 1.1347 1.3205 1.5155 1.3121 1.3107 1.4843 1.6459 1.5716 1.3411 1.3611 1.2910 1.3197 1.3610 1.2968 1.4138 1.3202 1.3190 1.3889 1.3632 1.3725 1.4166 1.3884 20.0931 35.4851 5.5026 5.5781 5.6013 5.6400 5.6054 5.7022 5.8885 5.5568 5.5592 5.5829 6.1102 6.0917 6.0853 6.2117 6.4143 6.4318 6.4339 6.4483 6.4502 6.4657 0.5452 0.2968 0.1735 1.8349 2.7890 3.4194 1.0062 8.9955 6.8533 8.9734 0.4246 3.6290 6.2393 2.2059 0.2347 0.8254 1.9099 2.2023 3.9906 0.0458 4.6922 4.1558 1.0911 7.2093 2.2478 14.8378 1.0935 5.7568 41.3035 71.3052 10.4201 13.0423 1.1504 12.7845 10.1185 19.6761 2.7608 11.4737 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