Gaussian 09 GINC-KIMIK2033 CBGUSER 000179619 EM64L-G09RevD.01 7-Oct-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 204.1405999999999 0 1 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26009.inp" -scrdir="/scratch/" chk=000179619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179619 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 16 16 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 13 14 8 11 13 9 10 14 7 8 9 17 7 10 11 18 19 20 21 22 23 24 25 26 12 15 27 16 28 16 29 30 1.2203 1.218 1.4953 1.3892 1.4604 1.4824 1.4835 1.4097 1.5362 1.5367 1.549 1.1189 1.5361 1.5507 1.5173 1.1186 1.1068 1.1054 1.1176 1.1177 1.1113 1.1157 1.1115 1.1194 1.3805 1.4224 1.0854 1.4424 1.0999 1.3639 1.0925 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 10 7 7 7 8 8 9 7 7 7 10 10 11 5 5 5 6 6 19 3 3 3 5 5 21 4 4 4 5 5 23 4 4 4 6 6 25 3 3 6 11 11 15 1 1 3 2 2 4 12 12 16 13 13 15 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 13 13 10 14 14 8 9 17 9 17 17 10 11 18 11 18 18 6 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 6 12 12 15 27 27 3 16 16 4 28 28 16 29 29 15 30 30 123.1069 115.056 121.8225 115.5376 120.803 119.1616 109.6665 109.8844 109.4586 112.631 107.6143 107.5003 109.7701 110.7452 109.4316 109.4346 108.4332 108.9853 107.9568 110.6814 110.9647 110.6364 110.5906 106.0358 114.8425 107.2864 107.7464 109.9592 111.1217 105.3883 113.0135 110.0354 107.7281 110.2967 109.0864 106.4295 111.7813 108.6302 108.7729 109.8434 110.3973 107.2912 119.6763 119.9031 120.4089 120.3725 120.5868 119.0228 115.9491 128.5581 115.4922 120.341 124.1299 115.3315 120.6811 118.4972 120.8215 121.7179 115.5125 122.7677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 13 13 13 8 8 13 13 8 8 11 11 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 10 10 10 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 10 10 18 18 3 3 6 6 11 11 27 27 1 1 3 3 12 12 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 5 21 22 5 21 22 6 12 6 12 1 16 1 16 5 23 24 5 23 24 6 25 26 6 25 26 2 28 2 28 6 19 20 6 19 20 6 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 5 19 20 5 19 20 5 19 20 4 25 26 4 25 26 4 25 26 3 12 3 12 3 12 15 27 15 27 16 29 16 29 15 30 15 30 13 30 13 30 8.6828 -113.8668 133.092 -172.6827 64.7678 -48.2734 -3.9359 177.3013 177.5198 -1.2429 1.9139 -177.8474 -179.4322 0.8065 -47.4682 -171.2511 73.1135 108.5364 -15.2466 -130.882 48.4654 -72.8987 170.6219 -107.9566 130.6794 14.1999 -169.2753 15.6255 -14.1222 170.7786 63.9401 -57.281 -174.7222 -60.379 178.3999 60.9587 -178.2144 60.5645 -56.8767 -38.6018 82.4962 -161.2121 84.1035 -154.7984 -38.5068 -157.5903 -36.4922 79.7995 53.064 176.7032 -66.7407 -69.5191 54.1201 170.6762 172.1079 -64.253 52.3032 61.9772 -176.7737 -59.5925 -58.9685 62.2806 179.4618 -179.1349 -57.8858 59.2954 -55.6344 65.0254 -176.8546 66.0986 -173.2416 -55.1216 -175.1351 -54.4753 63.6447 29.4484 -151.7953 -91.6958 87.0605 149.8809 -31.3628 1.082 179.5274 -177.6715 0.7739 -0.527 179.314 -178.9965 0.8445 -179.9668 0.5276 -0.2413 -179.7469 0.1134 179.5829 -179.7238 -0.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 39718 LenC2= 7368 LenP2D= 25513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.03D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00480 0.00786 0.00902 0.01039 0.01163 0.01186 0.01546 0.01648 0.01740 0.01976 0.02083 0.02126 0.02263 0.03031 0.03388 0.03555 0.04159 0.04373 0.04610 0.04725 0.05016 0.05067 0.05334 0.05566 0.05613 0.06236 0.06656 0.07140 0.07400 0.07600 0.08448 0.08956 0.09068 0.09223 0.09827 0.09968 0.10572 0.15031 0.15999 0.16001 0.16020 0.16407 0.16717 0.17582 0.22072 0.22930 0.23296 0.23485 0.24971 0.25050 0.25903 0.26230 0.26765 0.26988 0.27629 0.28160 0.30169 0.30554 0.31638 0.31684 0.31745 0.31805 0.31980 0.32274 0.32382 0.32454 0.32695 0.32917 0.33094 0.33399 0.34079 0.34502 0.34696 0.35092 0.35643 0.38203 0.40414 0.42755 0.44168 0.48057 0.51904 0.78169 0.96518 RFO step: Lambda=-1.56429762D-05. 1 2 3 0.00191187 0.00001278 0.00000000 0.00002357 0.00001994 0.00001994 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 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 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 D94 D95 D96 D97 2.40931 2.38261 2.82442 2.62743 2.74659 2.78284 2.78182 2.62085 2.92268 2.91064 2.93359 2.09207 2.92177 2.94994 2.87714 2.08835 2.08958 2.09152 2.09105 2.08845 2.08943 2.10104 2.09857 2.08431 2.63227 2.70025 2.06537 2.73801 2.10479 2.62358 2.07033 2.06529 2.16042 1.97352 2.14826 2.03457 2.13928 2.10925 1.91754 1.91261 1.91738 1.97795 1.86971 1.86711 1.90465 1.93881 1.92933 1.93167 1.87366 1.88468 1.87098 1.92992 1.92934 1.93685 1.92081 1.87658 2.00228 1.86612 1.86696 1.92895 1.95122 1.83894 1.94847 1.89888 1.91553 1.92900 1.89206 1.87864 1.92746 1.92002 1.87394 1.89627 1.95178 1.89411 2.07635 2.08909 2.11723 2.09405 2.07594 2.11315 2.07417 2.20021 2.00849 2.18169 2.14539 1.95610 2.10381 2.08547 2.09391 2.12253 2.02588 2.13476 0.15450 -1.99083 2.32921 -3.03373 1.10412 -0.85902 -0.08133 3.09434 3.11149 0.00397 0.00420 -3.11161 3.09952 -0.01629 -0.87637 -3.00985 1.22194 2.27879 0.14531 -1.90608 0.89470 -1.19835 3.02682 -2.26021 1.92993 -0.12809 3.10601 -0.03677 -0.02145 3.11895 1.11245 -1.00102 -3.07711 -1.07152 3.09819 1.02210 -3.11809 1.05163 -1.02446 -0.67358 1.43759 -2.80315 1.47238 -2.69964 -0.65720 -2.75565 -0.64448 1.39796 0.94849 3.06458 -1.16354 -1.20018 0.91590 2.97097 3.02633 -1.14076 0.91430 1.09661 -3.07749 -1.00245 -1.03784 1.07125 -3.13691 -3.12978 -1.02069 1.05434 -0.99398 1.11330 -3.07965 1.14476 -3.03114 -0.94091 -3.08549 -0.97820 1.11203 0.53349 -2.64274 -1.58521 1.52174 2.65181 -0.52443 0.00926 3.13998 -3.09744 0.03328 -0.00919 3.13385 -3.13967 0.00337 -3.09748 0.03653 0.01617 -3.13301 -0.00422 -3.13776 3.13591 0.00238 0.00090 0.00101 -0.00012 -0.00018 0.00036 -0.00004 0.00003 0.00015 0.00022 0.00012 -0.00002 -0.00019 0.00017 -0.00005 0.00029 -0.00019 -0.00001 0.00003 -0.00016 -0.00015 -0.00004 -0.00015 -0.00005 -0.00013 0.00022 0.00017 0.00013 0.00030 0.00049 0.00030 0.00006 0.00014 0.00021 -0.00040 0.00019 0.00023 -0.00023 0.00000 -0.00011 -0.00002 0.00009 0.00014 -0.00003 -0.00006 -0.00003 -0.00005 0.00009 0.00011 -0.00004 -0.00008 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00006 0.00000 0.00000 -0.00010 -0.00001 0.00003 0.00009 -0.00001 0.00000 -0.00008 0.00002 0.00002 0.00001 0.00006 -0.00004 -0.00010 -0.00001 0.00011 -0.00001 -0.00004 0.00006 0.00011 0.00010 -0.00018 0.00012 0.00006 -0.00018 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00006 -0.00002 -0.00004 0.00003 0.00002 0.00011 0.00010 0.00062 -0.00030 0.00056 -0.00036 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00006 -0.00006 0.00009 -0.00004 0.00002 0.00006 0.00001 -0.00006 -0.00002 -0.00007 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 -0.00006 -0.00008 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00005 0.00003 0.00005 -0.00004 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00012 0.00001 0.00012 0.00000 -0.00005 -0.00013 0.00006 -0.00001 -0.00058 -0.00062 0.00042 0.00038 -0.00023 -0.00019 -0.00016 -0.00012 -0.00018 -0.00046 -0.00011 0.00013 -0.00024 -0.00004 0.00006 -0.00023 -0.00004 -0.00018 0.00027 0.00036 -0.00027 0.00046 -0.00043 0.00043 -0.00003 -0.00006 0.00032 0.00026 0.00001 0.00014 -0.00004 0.00013 -0.00018 -0.00039 -0.00022 -0.00077 -0.00099 -0.00018 -0.00010 -0.00028 -0.00023 0.00051 -0.00038 -0.00113 0.00105 0.00060 0.00022 -0.00011 -0.00040 -0.00021 0.00013 0.00037 -0.00047 -0.00013 -0.00022 -0.00008 0.00006 0.00085 0.00012 0.00001 -0.00002 -0.00005 0.00011 -0.00016 -0.00013 -0.00038 -0.00028 0.00036 0.00028 0.00013 -0.00010 0.00028 -0.00067 0.00024 0.00011 0.00013 0.00013 -0.00064 0.00026 -0.00029 -0.00045 0.00100 0.00036 0.00000 -0.00038 -0.00002 0.00004 -0.00006 -0.00022 0.00010 0.00031 -0.00045 0.00007 0.00038 0.00005 0.00000 -0.00005 -0.00014 0.00021 -0.00008 0.00087 0.00077 0.00092 -0.00164 -0.00174 -0.00158 -0.00098 -0.00043 0.00174 0.00229 0.01381 -0.00486 0.01133 -0.00734 -0.00161 -0.00205 -0.00199 -0.01027 -0.01071 -0.01065 0.00181 0.00250 0.00150 0.01030 0.01099 0.01000 0.00576 0.00652 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0.00086 0.00072 -0.00248 -0.00203 -0.00216 -0.00005 -0.00012 0.00314 0.00307 0.01630 -0.00534 0.01344 -0.00820 0.00085 0.00081 0.00067 0.00282 0.00278 0.00264 -0.00091 -0.00096 -0.00071 -0.00284 -0.00289 -0.00265 -0.00042 -0.00198 0.00162 0.00006 0.00020 0.00032 -0.00011 -0.00021 -0.00009 -0.00052 0.00001 0.00013 -0.00030 -0.00043 -0.00061 -0.00091 -0.00037 -0.00056 -0.00086 -0.00056 -0.00074 -0.00104 -0.00053 -0.00073 -0.00062 -0.00044 -0.00065 -0.00053 -0.00034 -0.00054 -0.00043 0.00034 0.00029 0.00051 -0.00007 -0.00012 0.00010 0.00053 0.00048 0.00070 0.00050 0.00073 0.00061 0.00083 0.00106 0.00094 0.00011 0.00034 0.00022 -0.00013 -0.00008 -0.00050 -0.00044 -0.00016 -0.00010 0.00213 -0.00010 0.00207 -0.00015 -0.00165 -0.00316 0.00063 -0.00088 -0.01488 -0.01555 0.00857 0.00790 -0.00404 -0.00333 -0.00252 -0.00180 2.40995 2.38329 2.82436 2.62719 2.74689 2.78285 2.78183 2.62097 2.92297 2.91084 2.93359 2.09176 2.92208 2.94982 2.87758 2.08803 2.08956 2.09156 2.09077 2.08820 2.08938 2.10081 2.09849 2.08414 2.63252 2.70046 2.06557 2.73840 2.10563 2.62389 2.07041 2.06551 2.16075 1.97284 2.14847 2.03542 2.13865 2.10901 1.91722 1.91255 1.91772 1.97848 1.86954 1.86680 1.90477 1.93890 1.92962 1.93189 1.87361 1.88400 1.87093 1.92994 1.92933 1.93677 1.92058 1.87692 2.00229 1.86621 1.86729 1.92854 1.95126 1.83888 1.94842 1.89864 1.91575 1.92919 1.89182 1.87876 1.92726 1.92030 1.87378 1.89626 1.95212 1.89385 2.07604 2.08905 2.11758 2.09402 2.07573 2.11336 2.07453 2.20042 2.00823 2.18199 2.14540 1.95579 2.10380 2.08561 2.09378 2.12247 2.02589 2.13479 0.15491 -1.98997 2.32994 -3.03621 1.10209 -0.86118 -0.08138 3.09422 3.11462 0.00704 0.02049 -3.11695 3.11296 -0.02449 -0.87552 -3.00904 1.22261 2.28161 0.14808 -1.90345 0.89379 -1.19931 3.02611 -2.26305 1.92704 -0.13074 3.10560 -0.03875 -0.01982 3.11901 1.11265 -1.00070 -3.07722 -1.07173 3.09810 1.02158 -3.11808 1.05176 -1.02477 -0.67401 1.43698 -2.80407 1.47201 -2.70019 -0.65805 -2.75621 -0.64523 1.39691 0.94796 3.06385 -1.16416 -1.20063 0.91526 2.97044 3.02600 -1.14130 0.91388 1.09696 -3.07720 -1.00194 -1.03791 1.07112 -3.13681 -3.12925 -1.02022 1.05504 -0.99348 1.11403 -3.07904 1.14559 -3.03008 -0.93997 -3.08537 -0.97786 1.11225 0.53336 -2.64282 -1.58570 1.52130 2.65164 -0.52453 0.01139 3.13988 -3.09536 0.03313 -0.01084 3.13069 -3.13904 0.00249 -3.11237 0.02097 0.02474 -3.12511 -0.00826 -3.14108 3.13339 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001010 0.000175 0.009216 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.116286e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 13 14 8 11 13 9 10 14 7 8 9 17 7 10 11 18 19 20 21 22 23 24 25 26 12 15 27 16 28 16 29 30 1.275 1.2608 1.4946 1.3904 1.4534 1.4726 1.4721 1.3869 1.5466 1.5402 1.5524 1.1071 1.5461 1.561 1.5225 1.1051 1.1058 1.1068 1.1065 1.1052 1.1057 1.1118 1.1105 1.103 1.3929 1.4289 1.0929 1.4489 1.1138 1.3883 1.0956 1.0929 -DE/DX = 0.0009|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 11 9 9 10 7 7 7 8 8 9 7 7 7 10 10 11 5 5 5 6 6 19 3 3 3 5 5 21 4 4 4 5 5 23 4 4 4 6 6 25 3 3 6 11 11 15 1 1 3 2 2 4 12 12 16 13 13 15 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 13 13 10 14 14 8 9 17 9 17 17 10 11 18 11 18 18 6 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 6 12 12 15 27 27 3 16 16 4 28 28 16 29 29 15 30 30 123.7828 113.0742 123.0861 116.5724 122.5717 120.8512 109.8669 109.5846 109.858 113.3282 107.1266 106.9777 109.1283 111.0858 110.5425 110.6767 107.3527 107.9842 107.1994 110.5763 110.5429 110.9736 110.054 107.5199 114.7219 106.9207 106.9687 110.5207 111.7964 105.3633 111.6388 108.7979 109.7519 110.5237 108.4069 107.6379 110.4353 110.0089 107.3689 108.6483 111.8288 108.5245 118.9661 119.696 121.3084 119.98 118.9424 121.0746 118.8411 126.0625 115.0777 125.0018 122.9218 112.0764 120.5394 119.4885 119.972 121.6119 116.0742 122.3125 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D94 D95 D96 11 11 11 13 13 13 8 8 13 13 8 8 11 11 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 10 10 10 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 10 10 18 18 3 3 6 6 11 11 27 27 1 1 3 3 12 12 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 5 21 22 5 21 22 6 12 6 12 1 16 1 16 5 23 24 5 23 24 6 25 26 6 25 26 2 28 2 28 6 19 20 6 19 20 6 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 5 19 20 5 19 20 5 19 20 4 25 26 4 25 26 4 25 26 3 12 3 12 3 12 15 27 15 27 16 29 16 29 15 30 15 30 13 30 13 8.8523 -114.0661 133.454 -173.8201 63.2615 -49.2184 -4.6596 177.2927 178.275 0.2273 0.2404 -178.2823 177.5894 -0.9333 -50.2121 -172.4518 70.0123 130.5652 8.3255 -109.2104 51.2624 -68.6603 173.4239 -129.5006 110.5766 -7.3391 177.9614 -2.107 -1.2288 178.7028 63.7388 -57.3542 -176.3054 -61.3938 177.5133 58.562 -178.6532 60.2538 -58.6974 -38.5931 82.3679 -160.6089 84.3612 -154.6778 -37.6546 -157.8871 -36.9262 80.0971 54.3444 175.5873 -66.6661 -68.7655 52.4774 170.224 173.3962 -65.3609 52.3857 62.8313 -176.3269 -57.4363 -59.4639 61.3779 -179.7315 -179.3232 -58.4815 60.4091 -56.9511 63.7874 -176.4511 65.5899 -173.6716 -53.9101 -176.7855 -56.047 63.7145 30.5669 -151.4181 -90.8257 87.1893 151.9372 -30.0478 0.5306 179.9073 -177.4702 1.9066 -0.5268 179.5563 -179.89 0.1931 -177.4726 2.0928 0.9266 -179.5081 -0.242 -179.7801 179.6745 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 0 204.1405999999999 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.23616 0.50409 0.24924 0.51147 0.26063 0.51175 0.26069 0.51245 0.25389 0.49977 0.22441 0.51846 0.24155 0.51530 0.30244 0.51682 0.25153 0.51226 0.24317 3.3258 3.2943 3.7877 6.0216 -94.8260 -97.8068 -92.8734 13.3596 -6.8009 -2.7732 0.3428 -2.6381 2.2953 13.3596 -6.8009 -2.7732 0.9458 30.6127 9.1465 -17.9730 -14.2317 14.9189 27.0778 -12.7478 14.8466 -9.4975 -1923.6938 -1099.0310 -820.6255 3.4989 -61.2974 -33.2727 -26.0082 -89.0913 24.5246 -488.8306 -490.3260 -312.0076 17.7339 -18.9350 -4.6939 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 0 204.1405999999999 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856216 0.000000 2.350690 4.462933 0.000000 5.046609 2.349295 3.225662 0.000000 4.200032 4.728920 2.555728 2.502904 0.000000 4.858749 4.113816 2.510291 2.491692 2.489327 0.000000 4.947074 5.064880 2.848329 2.916135 1.546616 1.546137 0.000000 2.666760 4.872296 1.494617 3.128999 1.540243 2.962003 2.526550 0.000000 4.941514 3.687178 3.350161 1.472618 1.552391 2.936578 2.532100 2.583790 0.000000 5.549275 2.874402 3.348182 1.472073 2.948446 1.561044 2.531637 3.644493 2.505003 0.000000 3.632975 4.146460 1.390375 3.022175 2.928626 1.522517 2.530293 2.545199 3.544720 2.536400 0.000000 4.145706 4.513795 2.406719 4.037650 4.321041 2.542130 3.790417 3.806187 4.823728 3.347413 1.392937 0.000000 1.274954 5.135360 1.453434 4.393101 3.847164 3.877267 4.272065 2.459495 4.568638 4.629999 2.500387 2.873875 0.000000 5.258471 1.260823 3.854303 1.386895 3.665432 3.635510 4.253503 3.923563 2.508209 2.486845 3.783552 4.520804 4.682559 0.000000 3.669196 5.136902 2.795931 4.993409 5.189927 3.852291 4.932153 4.286630 5.730616 4.582775 2.443610 1.428909 2.477002 5.217757 0.000000 2.428919 5.405910 2.448854 5.131669 5.003006 4.352214 5.115680 3.776286 5.625023 5.089168 2.830458 2.446497 1.448891 5.280944 1.388341 0.000000 4.708394 5.683248 3.439566 3.424089 1.107075 3.464745 2.186523 2.145285 2.153881 3.936831 3.947326 5.335679 4.591440 4.540553 6.151697 5.851804 0.000000 5.680142 4.783726 3.358262 3.420987 3.468354 1.105109 2.193386 3.955584 3.942766 2.164987 2.139699 2.655371 4.607492 4.505392 4.064421 4.830324 4.336094 0.000000 4.916716 6.021205 3.022121 3.953102 2.194726 2.199349 1.105757 2.756302 3.502299 3.507136 2.806661 3.935991 4.292015 5.242141 4.965120 5.102972 2.535418 2.539167 0.000000 6.016262 5.424798 3.925188 3.230374 2.195072 2.188400 1.106783 3.494671 2.767818 2.746885 3.488632 4.658466 5.362277 4.616781 5.900760 6.180358 2.525461 2.537968 1.784519 0.000000 2.634054 5.970299 2.102619 4.195744 2.188989 3.658600 2.968186 1.106538 3.498979 4.590177 3.187616 4.343796 2.707281 5.028355 4.685965 4.043522 2.349792 4.509871 2.788434 3.918597 0.000000 2.432615 4.730298 2.102238 3.276859 2.204047 3.806447 3.480828 1.105159 2.711054 4.153112 3.292803 4.437520 2.599163 3.729684 4.710129 3.986640 2.642322 4.861912 3.830947 4.350203 1.758918 0.000000 4.818014 3.843847 3.723437 2.107243 2.199091 3.903181 3.499762 2.791219 1.105680 3.427593 4.224248 5.465494 4.693287 2.583428 6.170553 5.851627 2.530162 4.957699 4.359667 3.804511 3.665289 2.470139 0.000000 6.000996 4.267861 4.335182 2.124003 2.176252 3.419031 2.807839 3.517261 1.111823 2.858469 4.357727 5.623447 5.622379 3.162248 6.658488 6.655152 2.414297 4.254970 3.796167 2.587806 4.296548 3.723316 1.789874 0.000000 6.552431 3.526565 4.322120 2.125784 3.400813 2.186032 2.784430 4.421346 2.850858 1.110514 3.483730 4.270220 5.668650 3.154390 5.585239 6.153621 4.204560 2.454253 3.777395 2.538505 5.295039 4.970310 3.847714 2.760347 0.000000 5.826014 2.386336 3.728112 2.086371 3.919172 2.221225 3.508181 4.344885 3.413127 1.102971 2.766411 3.127457 4.800185 2.520414 4.286608 4.973017 4.958646 2.549109 4.380138 3.785576 5.318285 4.759337 4.183464 3.836645 1.796689 0.000000 5.238102 4.731617 3.391055 4.407459 4.938892 2.735034 4.140285 4.687752 5.331096 3.403347 2.146692 1.092948 3.966779 4.914084 2.201930 3.438996 5.958999 2.437105 4.316744 4.821705 5.247447 5.375196 6.090655 5.987092 4.146934 3.004183 0.000000 5.216218 2.087271 4.226596 2.079709 3.850283 4.437316 4.778828 4.009040 2.607014 3.438934 4.484373 5.320555 4.903768 1.113805 5.860736 5.677384 4.546350 5.403516 5.733534 5.154779 5.065135 3.530960 2.197341 3.274398 4.043456 3.614874 5.848003 0.000000 4.575496 5.752094 3.891351 5.898494 6.256201 4.726709 5.903021 5.382121 6.744923 5.382080 3.429963 2.187066 3.468275 6.020939 1.095570 2.155806 7.228708 4.764338 5.909062 6.822853 5.755247 5.782775 7.195715 7.647919 6.339109 4.924553 2.532395 6.709391 0.000000 2.680483 6.175820 3.429239 6.096081 5.955988 5.444294 6.163337 4.621284 6.564793 6.139718 3.922885 3.453074 2.164654 6.109034 2.178085 1.092903 6.743093 5.909517 6.102222 7.240709 4.774690 4.678312 6.678347 7.624743 7.217201 5.972432 4.365876 6.405302 2.519988 0.000000 0.7669980 0.4763588 0.4320543 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 39718 LenC2= 7342 LenP2D= 25291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.03D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.371749873151 -724.445764211592 -0.074014338441 -724.548813486025 -0.103049274433 -723.975404252370 0.573409233655 -724.658655879603 -0.683251627233 -724.696844195028 -0.038188315425 -724.700241862494 -0.003397667465 -724.701149046689 -0.000907184195 -724.701175120662 -0.000026073974 -724.701179353404 -0.000004232742 -724.701580704691 -0.000401351287 -724.701581476421 -0.000000771730 -724.701581289902 0.000000186519 -724.701581764701 -0.000000474799 -724.701581784305 -0.000000019604 -724.701581786465 -0.000000002161 -724.701581787092 -0.000000000627 -724.701581787108 -0.000000000016 -724.701581787120 -0.000000000013 -724.701581787 19 7.216501214717e+02 -4.004755112562e+03 1.400750821925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30845906e+00 1.29607114e+00 1.49020026e+00 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 8 8 7 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 -0.024275028 0.034488232 -0.065368849 -0.019796793 -0.063155686 0.005681886 0.007072099 -0.006677408 0.011185339 -0.013933604 0.010835163 -0.010722795 0.001631432 0.005630090 -0.002261821 -0.000428198 0.002071486 0.006434492 0.000241651 0.006419611 0.005976832 -0.007863342 0.004573564 -0.008895742 0.012647413 -0.000513345 0.000533652 0.010019364 -0.012734506 0.002136692 0.002240439 0.005760827 0.002738845 -0.004928831 -0.006444938 0.002441006 0.024337842 -0.019700732 0.048493928 0.022037183 0.044610798 0.012414376 0.002906481 -0.009532645 0.015202463 -0.008483270 0.005197544 -0.015924918 -0.001831263 -0.007140644 -0.000162678 0.000350034 -0.001396628 -0.008799985 -0.000815235 -0.000218745 -0.001035467 0.002109973 -0.001176593 -0.000533602 0.002856162 -0.005784582 -0.000969348 -0.002243925 0.000690734 0.007306811 -0.001218006 -0.003225618 0.003076319 -0.003537044 0.001218035 -0.000621253 -0.001766297 0.001401234 -0.000142896 0.002873047 0.009723375 -0.005081336 0.004184495 -0.000206935 0.004714912 0.000472169 0.007728781 -0.006423693 -0.002178685 -0.001521546 -0.000092124 -0.002680263 -0.000918925 -0.001301047 0.065368849 0.014604311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.713529371984 -724.714733943342 -0.001204571358 -724.714690693651 0.000043249691 -724.714745868852 -0.000055175201 -724.714746373008 -0.000000504155 -724.714988345040 -0.000241972033 -724.714988888710 -0.000000543670 -724.714988336389 0.000000552321 -724.714989094796 -0.000000758407 -724.714989120928 -0.000000026132 -724.714989122872 -0.000000001943 -724.714989123022 -0.000000000150 -724.714989123070 -0.000000000049 -724.714989123054 0.000000000016 -724.714989123 14 7.212423573844e+02 -3.969504412134e+03 1.383231205872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.96963 0.86698 1.22427 1.11955 1.03587 0.42544 0.36578 0.29019 1.13254 0.85919 0.97466 0.86003 1.02823 1.04890 1.29476 0.38711 0.23553 0.44027 1.15928 0.83088 0.82922 0.74743 1.01429 1.02565 1.01624 0.20819 0.24644 0.15979 1.15921 0.83111 0.82665 0.65100 1.16608 0.95679 0.95936 0.41688 0.04201 0.05362 1.17429 0.81410 0.71895 0.59651 0.85258 0.90928 0.86545 0.00843 0.13715 0.01826 1.17427 0.81406 0.72024 0.61507 0.84946 0.87200 0.91867 0.02786 0.03836 0.21138 1.17427 0.81420 0.71851 0.66057 0.92861 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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 O O N 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 -0.289417 -0.261211 -0.237413 -0.062695 -0.095021 -0.241385 -0.513206 -0.399391 -0.460715 -0.423033 0.481593 -0.416519 0.135687 -0.038599 -0.142325 -0.336383 0.225842 0.241443 0.246144 0.222719 0.262932 0.256056 0.230876 0.228428 0.231614 0.277719 0.236605 0.161698 0.232597 0.245362 0.00000 1.26599906e+00 1.42944847e+00 1.67876065e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2178 3.6333 4.2670 6.4624 -96.5506 -100.5443 -93.5708 17.4944 -6.7896 -3.5072 0.3380 -3.6557 3.3178 17.4944 -6.7896 -3.5072 2.1500 39.1693 9.8348 -28.3290 -8.5543 19.4957 26.4390 -11.7468 18.7826 -14.7643 -2094.6382 -1156.2421 -823.0653 97.6602 -44.4736 61.0454 -33.9074 -61.5728 21.4609 -562.6608 -526.5342 -324.0250 10.9970 -0.2415 22.4913 0 -724.7149891 7.051E-9 4.198E-4 0.2512824,-2.7179514,2.466669,13.0066759,-5.0479108,-2.6074887 C01 [X(C12H14N2O2)] 1.2659991 1.4294485 1.6787606 @ 0.000360617 -0.000271865 -0.001415280 -0.000164322 -0.000986111 0.000192890 0.000976480 -0.000710354 0.000153476 -0.000191455 0.000386764 0.000251132 0.000181621 0.000176025 -0.000139637 0.000388737 0.000016350 0.000139103 -0.000060474 0.000179672 0.000129538 -0.000552150 0.000057926 -0.000155184 0.000269296 0.000099109 -0.000199870 -0.000018736 -0.000224368 0.000162329 -0.000165732 -0.000022665 -0.000233808 -0.000116034 -0.000061238 0.000027094 -0.001339932 0.001812517 0.001792522 0.000225890 0.000565804 0.000158619 0.000016704 -0.000132157 0.000136086 0.000322570 -0.000618254 -0.000457704 -0.000014492 -0.000205382 -0.000050376 -0.000081425 -0.000045683 -0.000210594 -0.000027842 -0.000049414 -0.000009357 0.000058784 -0.000068110 -0.000001318 0.000142652 -0.000102424 0.000007727 0.000011131 0.000087439 0.000134388 0.000007757 -0.000090649 0.000038835 -0.000143116 -0.000033646 -0.000014201 -0.000057709 -0.000070550 0.000013899 0.000070046 0.000101703 -0.000034595 0.000074650 -0.000045169 0.000092479 0.000016687 0.000270652 -0.000421339 -0.000099507 0.000022066 0.000027314 -0.000090697 -0.000037990 -0.000114169 204.1405999999999 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179619 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26526.inp" -scrdir="/scratch/" chk=000179619-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179619 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 16 16 14 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 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 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 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 (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| 0.001873 0.000444 0.030789 0.007591 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.597182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.3158413201 188 440 188 58 58 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 30 30 30 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 0 204.1405999999999 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856216 0.000000 2.350690 4.462933 0.000000 5.046609 2.349294 3.225661 0.000000 4.200032 4.728920 2.555728 2.502904 0.000000 4.858749 4.113816 2.510291 2.491691 2.489327 0.000000 4.947073 5.064881 2.848329 2.916136 1.546616 1.546137 0.000000 2.666760 4.872296 1.494617 3.128999 1.540242 2.962003 2.526550 0.000000 4.941514 3.687178 3.350161 1.472618 1.552391 2.936578 2.532101 2.583790 0.000000 5.549275 2.874401 3.348182 1.472073 2.948446 1.561044 2.531638 3.644493 2.505004 0.000000 3.632975 4.146460 1.390375 3.022175 2.928625 1.522517 2.530293 2.545200 3.544721 2.536400 0.000000 4.145706 4.513796 2.406719 4.037650 4.321041 2.542130 3.790417 3.806188 4.823729 3.347414 1.392937 0.000000 1.274954 5.135360 1.453433 4.393101 3.847163 3.877267 4.272065 2.459495 4.568638 4.629999 2.500387 2.873875 0.000000 5.258471 1.260823 3.854302 1.386895 3.665432 3.635510 4.253503 3.923563 2.508210 2.486845 3.783552 4.520804 4.682559 0.000000 3.669196 5.136902 2.795931 4.993408 5.189926 3.852291 4.932153 4.286631 5.730616 4.582775 2.443610 1.428909 2.477002 5.217757 0.000000 2.428919 5.405909 2.448854 5.131669 5.003006 4.352214 5.115680 3.776287 5.625023 5.089168 2.830457 2.446497 1.448891 5.280943 1.388341 0.000000 4.708394 5.683249 3.439566 3.424090 1.107075 3.464745 2.186523 2.145285 2.153881 3.936831 3.947326 5.335680 4.591440 4.540553 6.151697 5.851804 0.000000 5.680142 4.783726 3.358262 3.420988 3.468354 1.105109 2.193386 3.955585 3.942766 2.164988 2.139699 2.655371 4.607491 4.505392 4.064420 4.830324 4.336094 0.000000 4.916716 6.021205 3.022121 3.953103 2.194725 2.199349 1.105757 2.756302 3.502300 3.507137 2.806661 3.935991 4.292015 5.242141 4.965120 5.102972 2.535418 2.539167 0.000000 6.016262 5.424798 3.925188 3.230374 2.195071 2.188400 1.106783 3.494671 2.767817 2.746886 3.488632 4.658466 5.362277 4.616781 5.900760 6.180358 2.525461 2.537968 1.784519 0.000000 2.634053 5.970299 2.102619 4.195744 2.188989 3.658601 2.968186 1.106538 3.498979 4.590178 3.187616 4.343796 2.707281 5.028355 4.685965 4.043521 2.349793 4.509871 2.788434 3.918597 0.000000 2.432616 4.730298 2.102238 3.276859 2.204046 3.806448 3.480829 1.105160 2.711054 4.153112 3.292804 4.437520 2.599164 3.729683 4.710129 3.986641 2.642323 4.861912 3.830947 4.350203 1.758918 0.000000 4.818014 3.843847 3.723436 2.107243 2.199091 3.903180 3.499763 2.791219 1.105680 3.427592 4.224248 5.465495 4.693287 2.583428 6.170553 5.851627 2.530162 4.957699 4.359667 3.804510 3.665290 2.470139 0.000000 6.000996 4.267861 4.335182 2.124004 2.176252 3.419030 2.807839 3.517261 1.111823 2.858468 4.357727 5.623447 5.622380 3.162249 6.658488 6.655152 2.414297 4.254970 3.796167 2.587805 4.296548 3.723316 1.789874 0.000000 6.552431 3.526565 4.322121 2.125785 3.400813 2.186032 2.784431 4.421347 2.850858 1.110515 3.483730 4.270220 5.668650 3.154391 5.585239 6.153622 4.204560 2.454253 3.777396 2.538505 5.295040 4.970310 3.847714 2.760347 0.000000 5.826014 2.386336 3.728112 2.086370 3.919172 2.221225 3.508181 4.344885 3.413127 1.102971 2.766411 3.127458 4.800185 2.520414 4.286608 4.973017 4.958646 2.549109 4.380138 3.785576 5.318285 4.759337 4.183463 3.836645 1.796689 0.000000 5.238103 4.731617 3.391056 4.407459 4.938892 2.735035 4.140285 4.687753 5.331097 3.403347 2.146692 1.092948 3.966780 4.914084 2.201931 3.438996 5.958999 2.437105 4.316745 4.821705 5.247447 5.375197 6.090655 5.987092 4.146934 3.004183 0.000000 5.216218 2.087272 4.226596 2.079709 3.850283 4.437316 4.778829 4.009040 2.607014 3.438933 4.484373 5.320556 4.903769 1.113805 5.860736 5.677384 4.546350 5.403516 5.733534 5.154779 5.065136 3.530959 2.197341 3.274398 4.043456 3.614874 5.848003 0.000000 4.575497 5.752093 3.891351 5.898494 6.256200 4.726710 5.903021 5.382121 6.744923 5.382080 3.429963 2.187066 3.468275 6.020939 1.095570 2.155807 7.228709 4.764338 5.909062 6.822853 5.755247 5.782776 7.195716 7.647920 6.339109 4.924553 2.532395 6.709391 0.000000 2.680483 6.175820 3.429239 6.096081 5.955988 5.444295 6.163337 4.621285 6.564794 6.139719 3.922885 3.453075 2.164655 6.109034 2.178086 1.092904 6.743094 5.909517 6.102222 7.240709 4.774690 4.678313 6.678348 7.624744 7.217202 5.972433 4.365877 6.405302 2.519988 0.000000 C12H14N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,12,16,7,9,8,10,14,5,6,11,13,4,3,2,1/CRV:1.3,2.3,3.3,8.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s4s5;s4s6;s3s6;s11;s1s3;s2s4;s12;s13s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7669979 0.4763589 0.4320543 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= 39718 LenC2= 7342 LenP2D= 25291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.03D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.382529822058 -724.437328008726 -0.054798186668 -724.551862213588 -0.114534204862 -722.275344795656 2.276517417932 -724.409408697723 -2.134063902067 -724.610409144569 -0.201000446846 -724.671714363562 -0.061305218993 -724.711811068636 -0.040096705074 -724.714662013034 -0.002850944398 -724.715155049378 -0.000493036344 -724.715193027248 -0.000037977871 -724.715196841915 -0.000003814666 -724.715215579061 -0.000018737147 -724.715215697557 -0.000000118496 -724.715215805647 -0.000000108089 -724.715216042393 -0.000000236747 -724.715216076601 -0.000000034207 -724.715216078364 -0.000000001764 -724.715216078480 -0.000000000116 -724.715216078484 -0.000000000004 -724.715216078511 -0.000000000027 -724.715216079 21 7.212411160856e+02 -3.969503112585e+03 1.383230939101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 2.57D+02 1.16D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.19D+02 2.62D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 5.74D-01 6.64D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 3.10D-04 1.44D-03. 58 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.72D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 3.88D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.14D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.195 13.495 142.666 -12.469 13.318 129.882 248.772 24.239 294.335 -50.293 52.940 264.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2021S Sat Oct 7 13:01:51 2017 -18.73955 -18.72014 -14.06289 -14.04431 -9.99600 -9.99080 -9.96814 -9.95867 -9.94989 -9.94846 -9.94092 -9.93854 -9.92514 -9.92306 -9.91001 -9.90605 -0.95073 -0.94149 -0.88638 -0.86966 -0.76944 -0.75976 -0.72967 -0.68021 -0.65472 -0.64191 -0.59859 -0.58544 -0.57312 -0.53636 -0.49801 -0.48245 -0.47143 -0.45442 -0.45019 -0.43284 -0.42915 -0.42125 -0.40863 -0.39940 -0.39410 -0.37711 -0.36694 -0.36209 -0.35342 -0.34452 -0.34006 -0.33225 -0.33069 -0.31585 -0.30743 -0.30143 -0.28868 -0.26029 -0.21793 -0.20892 -0.19725 -0.18540 -0.07054 -0.03178 -0.02621 0.05712 0.06350 0.07298 0.07612 0.08172 0.09083 0.09408 0.09871 0.10297 0.11454 0.11920 0.13059 0.13207 0.13645 0.14369 0.15269 0.15698 0.16870 0.17199 0.17848 0.18322 0.18967 0.19663 0.20548 0.20728 0.21890 0.22215 0.23934 0.24277 0.25667 0.26458 0.27363 0.28698 0.28980 0.30211 0.30564 0.31184 0.32382 0.33639 0.34592 0.34934 0.36129 0.36529 0.37423 0.37965 0.38428 0.38989 0.39829 0.40704 0.41539 0.43182 0.44664 0.44816 0.45922 0.46403 0.46817 0.48297 0.50064 0.50482 0.51709 0.52136 0.53573 0.56089 0.57095 0.57897 0.60506 0.62113 0.66329 0.68116 0.69981 0.71352 0.73133 0.75229 0.75683 0.78301 0.79245 0.81957 0.83218 0.86296 0.87221 0.89718 0.90488 0.92129 0.92957 0.94306 0.95415 0.96990 0.97673 1.00616 1.02397 1.04090 1.04933 1.07081 1.08512 1.11552 1.12655 1.14353 1.15608 1.16273 1.18182 1.22419 1.23858 1.27629 1.33210 1.33510 1.42021 1.46189 1.51863 1.54649 1.65931 1.72784 22.32974 22.40652 22.46534 22.49348 22.52909 22.56792 22.59389 22.62160 22.64490 22.66053 22.67037 22.74770 31.46470 31.52461 41.53517 41.58864 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 O O N 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 -0.289418 -0.261221 -0.237749 -0.062641 -0.095567 -0.242040 -0.513037 -0.399199 -0.460556 -0.422975 0.482144 -0.416786 0.135921 -0.038537 -0.142285 -0.336544 0.225924 0.241549 0.246245 0.222775 0.262952 0.256076 0.230866 0.228385 0.231660 0.277732 0.236637 0.161677 0.232622 0.245392 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 O O N N C C C C C C C C C C C C -0.289418 -0.261221 -0.237749 -0.062641 0.130356 -0.000491 -0.044017 0.119828 -0.001304 0.086416 0.482144 -0.180149 0.135921 0.123139 0.090337 -0.091152 0.00000 -1.35999399e+00 -1.12743182e+00 1.82875923e+00 1.47195091e+02 1.34951950e+01 1.42666176e+02 -1.24688887e+01 1.33184389e+01 1.29882229e+02 -0.0003 0.0006 0.0007 7.4116 11.1628 27.6888 37.5776 60.5436 89.5246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4874 60.5188 89.4895 160.2874 209.6064 228.4145 255.9947 279.5909 299.4362 326.6451 363.1794 372.2643 414.0691 440.8021 475.8070 495.1447 502.6516 555.1772 593.8342 635.9585 643.8727 705.3016 727.8258 762.2269 792.4425 794.7727 809.0577 858.8215 877.4707 896.0831 911.8160 930.3012 954.3627 963.2400 979.6414 987.4273 1030.9309 1052.7924 1056.8405 1093.7523 1101.8092 1121.6321 1126.6683 1159.6929 1173.6802 1202.3251 1215.3807 1225.0132 1229.1490 1258.5174 1270.3113 1301.2309 1323.3909 1334.2837 1335.0362 1347.8563 1355.4295 1370.1284 1383.1756 1398.5587 1404.2304 1432.3355 1464.8452 1468.2166 1480.9602 1486.6403 1552.1109 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