Gaussian 09 GINC-KIMIK2032 CBGUSER 000298108 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:9,10,18,16,17,14,15,12,8,13,7,11,6,5,4,2,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,18.1/rA:38OOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s6;s6;s6;s3s4s7;s5;s12;s13;s13;s14;s15;s16s17;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s4;s2;s5;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23041.inp" -scrdir="/scratch/" chk=000298108.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 000298108 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 28 8 30 11 5 11 29 12 31 7 8 9 10 11 19 20 21 22 23 24 25 26 27 13 32 33 14 15 16 34 17 35 18 36 18 37 38 1.4225 0.9963 1.4376 0.9787 1.2233 1.4184 1.3899 1.0328 1.504 1.0447 1.5616 1.55 1.5318 1.5344 1.5406 1.1157 1.103 1.1074 1.0949 1.0986 1.0985 1.0936 1.1024 1.0945 1.5075 1.1167 1.113 1.4023 1.4023 1.3978 1.0881 1.3975 1.0886 1.3985 1.0885 1.3987 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 7 8 5 5 11 4 4 12 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 3 3 4 5 5 5 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 11 29 29 12 31 31 8 9 10 9 10 10 6 11 19 11 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 110.1303 110.4118 122.6665 113.1856 122.2258 111.6139 108.9498 108.4595 109.4827 110.7155 107.7361 108.6543 109.9837 110.2617 110.6119 107.4803 103.203 112.64 110.5564 111.8981 111.3127 109.3856 102.736 111.6989 112.5378 108.7697 112.0279 112.3575 110.95 107.7262 106.9034 106.5586 112.522 110.1573 111.9115 106.6975 108.0257 107.2521 122.4798 121.2745 116.2308 114.5004 104.6556 109.9763 111.1742 110.6559 105.3431 120.0873 120.1574 119.7538 120.0181 120.2288 119.7529 120.0223 120.0869 119.887 120.1673 119.8585 119.9739 120.1679 119.8313 119.9999 119.8702 120.0762 120.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 30 30 30 11 11 29 29 5 5 29 29 4 4 4 31 31 31 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 6 6 19 19 5 5 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 2 2 2 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 5 5 5 5 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 11 19 6 20 21 12 31 12 31 3 7 3 7 13 32 33 13 32 33 1 11 19 1 11 19 1 11 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 4 3 4 3 4 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -83.2099 40.1313 158.524 67.8701 -56.0476 -171.4669 106.8442 -12.9004 -88.6368 151.6185 -4.4694 176.9188 -167.609 13.7793 -81.8853 156.1444 43.4344 38.1481 -83.8221 163.4678 -179.0445 60.6518 -65.3623 61.1851 -59.1187 174.8673 -59.4572 -179.7609 54.225 41.2161 163.8119 -73.4995 162.2435 -75.1607 47.528 -76.9798 45.6159 168.3046 174.9884 53.552 -65.621 54.7224 -66.714 174.113 -65.8826 172.681 53.508 -66.9219 51.9958 171.2166 52.3468 171.2645 -69.5146 172.1512 -68.9311 50.2898 -30.0322 148.5977 92.0573 -89.3129 -142.6552 35.9746 -94.7559 84.7987 23.5843 -156.861 140.2818 -40.1636 179.7496 -0.0873 0.1931 -179.6438 -179.5929 -0.3075 -0.0368 179.2486 -0.1548 -179.934 179.6829 -0.0963 -0.1586 179.4881 -179.4455 0.2013 -0.0405 -179.7572 179.7384 0.0217 0.1974 179.9142 -179.4487 0.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9872 LenP2D= 31786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.02D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00310 0.00313 0.00377 0.00453 0.00675 0.01018 0.01063 0.01213 0.01325 0.01505 0.01776 0.02058 0.02086 0.02090 0.02104 0.02108 0.02112 0.02113 0.02116 0.03106 0.03183 0.03726 0.04631 0.04659 0.04756 0.04980 0.05378 0.05436 0.05466 0.05560 0.05630 0.05735 0.05986 0.06182 0.06982 0.08556 0.10402 0.11542 0.11922 0.13354 0.14146 0.14537 0.15488 0.15864 0.15940 0.15994 0.15994 0.15999 0.16000 0.16000 0.16000 0.16017 0.16026 0.16039 0.16422 0.16546 0.17327 0.19431 0.21534 0.21981 0.22000 0.22096 0.22603 0.23251 0.23617 0.24206 0.24897 0.25349 0.26276 0.27382 0.28684 0.29088 0.29306 0.31716 0.31768 0.31992 0.32317 0.32685 0.32902 0.33379 0.33448 0.33856 0.33867 0.34236 0.34306 0.34379 0.34946 0.34970 0.34990 0.35026 0.35048 0.37817 0.40590 0.40937 0.41536 0.41655 0.41724 0.43348 0.44686 0.45379 0.45835 0.45904 0.47014 0.47264 0.49162 0.51497 0.81646 RFO step: Lambda=-3.55355720D-07. 1 2 3 0.00249356 0.00000251 0.00000000 0.00000141 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.75466 1.89517 2.80795 1.86809 2.42566 2.70951 2.58259 1.95578 2.85075 1.95900 2.98341 2.93232 2.92587 2.93062 2.92110 2.09164 2.09484 2.08281 2.09090 2.08911 2.08405 2.09707 2.08469 2.09002 2.87755 2.08863 2.08804 2.68102 2.68019 2.66815 2.07465 2.67059 2.07320 2.67351 2.07083 2.67178 2.07095 2.07078 1.83902 1.91730 2.11549 2.04706 2.08530 1.96603 1.84464 1.93551 1.94559 1.92294 1.86888 1.88238 1.92601 1.91840 1.91696 1.87322 1.87529 2.00101 1.89041 1.90317 1.98648 1.91496 1.81051 1.91494 1.94064 1.89219 1.93257 1.94907 1.91771 1.89033 1.88788 1.88453 1.95465 1.91401 1.93576 1.87345 1.88660 1.89744 2.14772 2.09413 2.04132 2.01581 1.82915 1.86425 1.93910 1.93509 1.87192 2.10408 2.10692 2.07178 2.10795 2.08635 2.08888 2.10711 2.08487 2.09120 2.09495 2.09374 2.09449 2.09529 2.09358 2.09432 2.08923 2.09686 2.09710 -1.90913 0.27668 2.32135 1.17047 -0.98267 -3.00134 2.01927 -0.09677 -1.40634 2.76080 -0.09678 3.04072 -2.94825 0.18924 -1.09164 3.05197 1.06929 0.97178 -1.16779 3.13271 3.02390 0.91341 -1.21601 0.93466 -1.17583 2.97794 -1.15116 3.02153 0.89211 0.74818 2.90134 -1.28878 2.86126 -1.26877 0.82429 -1.32617 0.82699 2.92005 3.08915 0.98107 -1.10965 0.96200 -1.14608 3.04639 -1.13855 3.03656 0.94584 -1.17406 0.90388 2.99978 0.94644 3.02438 -1.16290 3.02038 -1.18486 0.91104 -0.34286 2.80270 1.79153 -1.34610 -2.36919 0.77636 -1.54857 1.56208 0.53140 -2.64114 2.61130 -0.56124 3.10315 -0.03676 -0.00811 3.13517 -3.09982 0.04515 0.01139 -3.12683 0.00040 3.14030 3.14031 -0.00297 -0.00696 3.13667 3.13124 -0.00831 0.00418 -3.13963 -3.13572 0.00365 -0.00093 -3.14030 3.13861 -0.00076 0.00005 0.00007 0.00004 0.00002 0.00008 0.00001 -0.00016 -0.00002 -0.00001 0.00002 -0.00005 0.00006 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00004 -0.00005 -0.00010 0.00006 0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00005 0.00000 -0.00003 -0.00007 0.00001 0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00000 0.00007 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00007 -0.00003 0.00001 0.00006 0.00003 0.00002 0.00003 0.00001 0.00007 -0.00005 0.00003 -0.00001 -0.00011 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00013 -0.00014 -0.00003 -0.00005 0.00000 -0.00001 -0.00019 -0.00005 -0.00005 0.00008 0.00005 0.00000 -0.00003 0.00002 0.00009 -0.00005 -0.00015 0.00007 0.00002 -0.00001 0.00001 0.00001 0.00009 -0.00002 -0.00008 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00006 0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00009 -0.00002 0.00008 -0.00007 -0.00002 -0.00009 0.00012 -0.00004 0.00013 -0.00011 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 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0.00074 0.00036 -0.00023 -0.00021 0.00014 0.00016 0.00016 0.00011 -0.00021 -0.00027 -0.00003 0.00016 -0.00005 0.00014 0.00017 0.00004 0.00023 0.00010 -0.00001 0.00014 -0.00020 -0.00005 -0.00006 -0.00021 0.00007 -0.00008 2.75479 1.89525 2.80794 1.86816 2.42568 2.70950 2.58238 1.95574 2.85072 1.95905 2.98315 2.93262 2.92584 2.93078 2.92114 2.09163 2.09481 2.08281 2.09086 2.08901 2.08405 2.09706 2.08463 2.08996 2.87771 2.08854 2.08809 2.68108 2.68022 2.66822 2.07463 2.67057 2.07315 2.67347 2.07082 2.67180 2.07093 2.07076 1.83918 1.91770 2.11558 2.04720 2.08489 1.96569 1.84516 1.93572 1.94539 1.92289 1.86917 1.88249 1.92597 1.91829 1.91729 1.87323 1.87496 2.00059 1.89060 1.90338 1.98673 1.91500 1.81071 1.91496 1.94022 1.89210 1.93259 1.94901 1.91790 1.89038 1.88768 1.88452 1.95456 1.91390 1.93602 1.87336 1.88657 1.89750 2.14769 2.09418 2.04130 2.01563 1.82912 1.86448 1.93878 1.93535 1.87199 2.10395 2.10712 2.07169 2.10801 2.08630 2.08888 2.10714 2.08483 2.09121 2.09496 2.09377 2.09446 2.09534 2.09354 2.09430 2.08918 2.09687 2.09713 -1.90557 0.27994 2.32469 1.16893 -0.98444 -3.00313 2.01893 -0.09750 -1.40746 2.75929 -0.09536 3.04020 -2.94612 0.18943 -1.09417 3.04998 1.06716 0.96981 -1.16922 3.13114 3.02517 0.91471 -1.21484 0.93595 -1.17451 2.97913 -1.14988 3.02285 0.89330 0.74734 2.90074 -1.28975 2.86031 -1.26948 0.82322 -1.32721 0.82618 2.91888 3.08865 0.98054 -1.11026 0.96171 -1.14641 3.04598 -1.13880 3.03627 0.94548 -1.17405 0.90365 2.99972 0.94637 3.02407 -1.16305 3.02035 -1.18513 0.91093 -0.34462 2.80281 1.78992 -1.34583 -2.37068 0.77676 -1.54745 1.56281 0.53210 -2.64083 2.61204 -0.56088 3.10293 -0.03697 -0.00796 3.13533 -3.09966 0.04526 0.01117 -3.12709 0.00037 3.14046 3.14026 -0.00283 -0.00679 3.13672 3.13146 -0.00822 0.00417 -3.13949 -3.13592 0.00360 -0.00099 -3.14051 3.13868 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000028 0.008057 0.002494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.925558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 28 8 30 11 5 11 29 12 31 7 8 9 10 11 19 20 21 22 23 24 25 26 27 13 32 33 14 15 16 34 17 35 18 36 18 37 38 1.4577 1.0029 1.4859 0.9886 1.2836 1.4338 1.3667 1.035 1.5085 1.0367 1.5788 1.5517 1.5483 1.5508 1.5458 1.1068 1.1085 1.1022 1.1065 1.1055 1.1028 1.1097 1.1032 1.106 1.5227 1.1053 1.1049 1.4187 1.4183 1.4119 1.0979 1.4132 1.0971 1.4148 1.0958 1.4138 1.0959 1.0958 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 5 5 11 4 4 12 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 3 3 4 5 5 5 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 30 11 29 29 12 31 31 8 9 10 9 10 10 6 11 19 11 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 105.368 109.8533 121.2085 117.2879 119.4786 112.645 105.6903 110.8967 111.4738 110.1764 107.0791 107.8526 110.3523 109.9163 109.8338 107.3279 107.4464 114.6492 108.3125 109.0435 113.8168 109.7193 103.7344 109.7182 111.1905 108.4143 110.7279 111.6737 109.8768 108.3078 108.1676 107.9758 111.993 109.6647 110.9109 107.3408 108.0943 108.7152 123.0554 119.985 116.9592 115.4973 104.8027 106.8138 111.102 110.8724 107.2534 120.5549 120.7177 118.7043 120.7769 119.5389 119.6841 120.7288 119.4542 119.8167 120.0321 119.9626 120.0053 120.051 119.953 119.9958 119.704 120.1411 120.1548 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 30 30 30 11 11 29 29 5 5 29 29 4 4 4 31 31 31 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 6 6 19 19 5 5 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 1 2 2 2 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 5 5 5 5 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 11 19 6 20 21 12 31 12 31 3 7 3 7 13 32 33 13 32 33 1 11 19 1 11 19 1 11 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 4 3 4 3 4 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -109.3852 15.8527 133.0034 67.0632 -56.303 -171.964 115.6956 -5.5445 -80.5775 158.1824 -5.5451 174.2202 -168.9225 10.8427 -62.5463 174.8652 61.2661 55.6789 -66.9097 179.4912 173.2568 52.3345 -69.6722 53.5522 -67.3701 170.6232 -65.9568 173.121 51.1142 42.8676 166.2344 -73.8419 163.9379 -72.6953 47.2284 -75.9838 47.383 167.3067 176.9952 56.2112 -63.5781 55.1188 -65.6653 174.5455 -65.2341 173.9819 54.1926 -67.2687 51.7887 171.8747 54.227 173.2844 -66.6295 173.0552 -67.8874 52.1987 -19.6444 160.5827 102.6469 -77.1259 -135.7448 44.4823 -88.7265 89.5004 30.4468 -151.3263 149.6163 -32.1567 177.7976 -2.1061 -0.4645 179.6318 -177.6069 2.5868 0.6523 -179.154 0.023 179.9261 179.9266 -0.1703 -0.399 179.7181 179.4066 -0.4762 0.2398 -179.8876 -179.6633 0.2093 -0.0535 -179.926 179.8293 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 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7.109152 7.615947 7.461413 4.600139 3.857886 2.461114 2.822005 1.413215 2.445985 0.000000 6.012513 7.541422 5.011220 5.256169 5.174281 7.572382 6.035014 8.020546 8.223892 8.395182 5.224005 4.368152 2.845958 2.448376 2.448937 1.414762 1.413847 0.000000 2.077855 2.684320 3.239085 2.672667 4.084113 2.194462 1.106850 2.891015 3.504849 2.649498 2.175101 4.758023 4.746083 5.768814 4.200741 6.251373 4.836239 5.842226 0.000000 4.664867 2.132685 5.105383 4.132177 5.150555 2.190303 3.534686 1.108544 2.847439 2.687949 4.142055 6.352114 7.158087 8.219671 7.151703 9.135226 8.183890 9.120291 3.799579 0.000000 4.219539 2.049480 3.740923 2.699584 3.494607 2.204322 2.960624 1.102177 2.655307 3.504726 2.876903 4.827289 5.725191 6.685744 5.983307 7.703007 7.099180 7.887499 3.455981 1.793201 0.000000 3.942547 4.169408 4.540354 4.848293 5.789608 2.198670 3.535825 2.709145 1.106456 2.832785 4.161310 7.194003 7.738753 8.458319 7.854368 9.201920 8.646306 9.289237 4.361241 2.608073 2.875081 0.000000 3.194934 4.087717 2.905475 3.658015 4.409954 2.209909 2.795296 2.811142 1.105508 3.512177 2.829189 5.835889 6.300991 6.861539 6.594210 7.614523 7.371456 7.849808 3.839568 3.326843 2.513532 1.793001 0.000000 2.580416 4.695641 3.713248 4.703038 5.735733 2.185087 2.827339 3.473050 1.102834 2.728046 3.605638 7.018912 7.212708 7.779676 7.201603 8.285888 7.741335 8.267422 3.772582 3.806758 3.715046 1.789251 1.786312 0.000000 3.474112 2.892350 5.263155 4.638685 6.043755 2.219351 2.835741 2.775891 3.517215 1.109724 4.239222 6.901721 7.147754 8.234781 6.598537 8.764333 7.242823 8.314456 2.513063 2.926794 3.839984 3.814368 4.391129 3.789270 0.000000 2.537340 4.125539 4.829225 5.041481 6.412921 2.184824 2.666237 3.501110 2.838960 1.103168 4.170876 7.392696 7.441033 8.293206 6.959033 8.666568 7.394046 8.248518 2.838970 3.744067 4.354429 3.293610 3.812876 2.584309 1.782759 0.000000 3.917526 3.714236 5.598657 5.378923 6.674719 2.202864 3.498035 2.857956 2.731029 1.105989 4.801857 7.801008 8.180967 9.144827 7.859278 9.742131 8.541692 9.464123 3.717319 2.557437 3.790392 2.577031 3.788717 2.962767 1.793622 1.795316 0.000000 1.002880 4.857475 2.015818 3.617499 4.584722 3.032775 1.976239 4.293557 3.079604 3.806790 2.266393 5.475907 5.165800 5.563808 5.013439 5.799476 5.268861 5.658891 2.769004 5.159864 4.413627 4.172129 3.045989 2.727883 4.392016 3.426849 4.674735 0.000000 4.003836 1.895984 3.241594 1.034955 2.118394 3.117820 2.628928 2.542076 4.160044 4.245193 2.081090 2.925882 3.680501 4.886706 3.746393 5.876493 4.965847 5.911573 2.539824 3.560212 2.390857 4.819212 3.975094 4.922187 4.130431 4.883212 5.000390 4.198333 0.000000 4.518135 0.988553 5.181500 3.584798 4.786052 2.800852 3.225763 2.045204 4.234591 2.943953 3.924740 5.510724 6.124809 7.399615 5.752237 8.206598 6.754401 7.924518 2.747433 2.387009 2.884869 4.503638 4.688811 4.969844 2.331391 3.869675 3.433552 5.198137 2.687627 0.000000 4.736657 4.606799 2.302369 1.983535 1.036659 4.720204 3.958589 4.552737 4.935883 6.178825 2.430561 2.113287 2.783179 3.217450 3.785606 4.404062 4.834653 5.092726 4.430036 5.553122 3.824579 5.723629 4.141390 5.512754 6.448860 6.543263 6.907152 4.271116 2.887329 5.484834 0.000000 6.648747 5.617856 4.502340 3.346510 2.085495 6.591930 5.738449 6.112509 7.130149 7.910883 4.350486 1.105255 2.179947 2.713551 3.428240 4.106788 4.612497 4.885180 5.807591 7.074286 5.458879 7.863437 6.443717 7.775933 7.895181 8.364190 8.689635 6.317986 3.830074 6.418470 2.436525 0.000000 6.058268 4.397419 4.532265 2.681321 2.112094 5.813406 4.970317 5.242688 6.699685 6.926777 3.909293 1.104943 2.176820 3.419350 2.719453 4.604713 4.111980 4.883508 4.744207 6.191199 4.849746 7.417014 6.261411 7.383373 6.700254 7.446223 7.740267 5.994311 2.755667 5.055245 2.989349 1.779585 0.000000 6.636655 7.177204 4.365561 4.448669 3.470991 7.416706 6.238666 7.434338 7.727016 8.710562 4.808366 2.757502 2.180349 1.097860 3.436879 2.175797 3.919858 3.441144 6.439381 8.494733 6.843950 8.640085 6.971569 8.068402 8.839804 8.866427 9.599057 6.043411 5.284048 7.916390 3.100590 2.505176 3.741010 0.000000 5.016758 4.619710 4.393524 3.123769 3.487651 5.554463 4.286298 5.538035 6.667914 6.291263 3.721805 2.758834 2.178398 3.435627 1.097090 3.919644 2.177753 3.441628 3.699704 6.557686 5.572234 7.563794 6.502440 7.055833 5.916891 6.517931 7.302344 5.122052 3.228106 4.913362 4.088769 3.751298 2.516084 4.344331 0.000000 7.046051 8.647910 5.360422 5.993364 5.464007 8.525096 7.095324 8.912498 8.858292 9.592080 5.956748 4.730781 3.451345 2.177125 3.918415 1.095837 3.439899 2.180138 7.192293 10.015705 8.531280 9.896485 8.242658 8.917871 9.699120 9.477653 10.588965 6.424760 6.840289 9.217471 5.064959 4.807914 5.552973 2.502907 5.015455 0.000000 5.530651 6.672745 5.372056 5.081730 5.471982 6.953480 5.445183 7.395929 7.938429 7.450702 5.109414 4.733339 3.451512 3.917902 2.178238 3.440045 1.095901 2.179267 4.881117 8.426489 7.541588 8.959828 7.838065 7.998729 7.124804 7.312401 8.548921 5.550922 5.406545 6.806852 5.719429 5.563625 4.817092 5.015758 2.505903 4.346911 0.000000 6.547933 8.446801 5.799118 6.243357 6.234180 8.327629 6.760201 8.898640 8.950559 9.044948 6.081613 5.463886 3.941769 3.441899 3.442656 2.181576 2.180900 1.095812 6.550347 9.988986 8.823283 10.037342 8.622908 8.884198 8.965367 8.787046 10.128309 6.194969 6.891937 8.765995 6.103332 5.961972 5.960581 4.346160 4.347261 2.513011 2.512197 0.000000 0.7693151 0.2237066 0.2073989 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9919 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.13D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.047336714615 -841.031293117764 0.016043596851 -841.302224433379 -0.270931315615 -841.288909848325 0.013314585053 -841.416013055657 -0.127103207331 -841.434824955238 -0.018811899582 -841.435572362703 -0.000747407464 -841.435660679016 -0.000088316313 -841.435665165894 -0.000004486878 -841.435815316138 -0.000150150244 -841.435815671997 -0.000000355859 -841.435815662200 0.000000009798 -841.435815958418 -0.000000296218 -841.435815994463 -0.000000036045 -841.435815996684 -0.000000002221 -841.435815996874 -0.000000000190 -841.435815996887 -0.000000000013 -841.435815997 17 8.380614928807e+02 -4.728955992057e+03 1.667321787803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.28426917e-01 -5.96975356e-01 -2.15017360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001948312 0.018149442 0.023115091 0.014145448 -0.022907054 -0.001535096 0.023657655 0.068158422 -0.000754495 -0.012131598 -0.003221676 0.004212804 0.008135475 0.005197715 -0.004623364 -0.003657928 -0.003910876 -0.009189917 0.002674979 -0.011718518 -0.002852655 0.002431549 0.011074172 -0.006230843 0.002656685 0.007372010 0.001148272 -0.002249144 0.006334003 0.006883388 -0.013917378 -0.072788457 -0.005053347 0.009502427 -0.010161121 -0.013521545 -0.004312843 -0.009651634 -0.006805421 0.002126482 0.001523826 -0.003794159 -0.002686716 -0.002105387 0.004897319 0.006983428 0.007450139 -0.003864442 -0.004163820 -0.000765196 0.009707360 0.004821146 0.006120386 0.006248783 -0.000485501 0.004747808 -0.009383917 -0.004918484 0.004686851 -0.001155003 -0.003969786 0.004386777 0.002441256 -0.006376295 -0.001549911 -0.003417715 0.002916831 0.000070763 -0.002923409 -0.001546113 0.002381634 0.004202462 0.000603752 -0.010018498 0.001988482 0.001607631 0.000122582 0.000810364 -0.006129189 0.000884378 -0.004818730 0.003138931 -0.003332118 -0.002469986 -0.004498076 0.006206189 0.005215887 -0.004420888 -0.005447336 0.005405663 -0.005205090 -0.006636674 0.001386849 -0.001220956 0.002368731 0.005681469 -0.005356836 0.005715398 -0.002809365 0.001468405 -0.001085551 -0.006038076 -0.003193970 -0.003895101 0.001297107 0.003858495 0.003180911 -0.001468331 -0.001050773 -0.000069907 0.004640781 0.002710373 0.003132879 0.003426480 0.072788457 0.011510350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.451525595878 -841.451621017785 -0.000095421908 -841.451614588798 0.000006428987 -841.451622010340 -0.000007421542 -841.451570432526 0.000051577814 -841.451570766624 -0.000000334098 -841.451570697420 0.000000069204 -841.451570852345 -0.000000154926 -841.451570881945 -0.000000029600 -841.451570882389 -0.000000000444 -841.451570882437 -0.000000000048 -841.451570882461 -0.000000000023 -841.451570882 12 8.372999733764e+02 -4.716075664161e+03 1.661279325524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85948 0.94214 0.92143 1.28186 0.98297 1.17853 0.49240 0.23685 0.43720 1.13231 0.85957 0.93894 0.91074 1.16827 1.12500 1.15284 0.43832 0.38333 0.37545 1.13252 0.85921 0.96768 0.87402 1.16621 1.05377 1.15592 0.41944 0.26059 0.42499 1.15921 0.83103 0.82948 0.74053 1.02883 1.02370 1.03164 0.27400 0.19152 0.28080 1.15958 0.83070 0.85995 0.77747 0.87977 1.06337 1.02495 0.10258 0.20254 0.32723 1.17442 0.81400 0.73094 0.46424 0.84462 0.85812 0.85522 0.00924 -0.01709 -0.01793 1.17443 0.81398 0.73637 0.60203 0.88276 0.81501 0.85323 0.07261 0.08588 0.12972 1.17446 0.81410 0.74141 0.65077 0.88546 0.77578 0.90833 0.19936 0.10474 0.15445 1.17423 0.81428 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0.51261 0.25254 0.51458 0.25875 0.51611 0.25942 0.51645 0.25744 0.51611 0.25891 0.51617 0.25916 0.51590 0.25646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465197 -0.484774 -0.314344 -0.390725 -0.228130 0.284230 -0.166017 -0.408857 -0.750029 -0.728434 0.153517 -0.596572 0.461708 -0.369467 -0.361934 -0.221531 -0.228656 -0.233307 0.228038 0.218204 0.246905 0.202384 0.239898 0.250134 0.177186 0.272997 0.215168 0.371034 0.379211 0.352399 0.305581 0.234852 0.226663 0.224473 0.226108 0.224979 0.224670 0.227634 0.00000 -4.36172970e-01 -1.12962206e+00 -4.93315062e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1086 -2.8712 -0.1254 3.0804 -94.9557 -107.2971 -108.7037 10.2546 1.1317 -5.3692 8.6965 -3.6449 -5.0515 10.2546 1.1317 -5.3692 -19.8884 27.8848 53.4346 9.1096 17.2636 -1.2539 38.3104 15.8070 32.1198 13.9152 -5429.8184 -901.2895 -1046.7012 64.6705 -104.0617 -142.1853 -141.9729 -108.0134 -156.0453 -1002.1606 -1037.5572 -346.1439 -35.1899 -77.3497 -36.5305 0 -841.4515709 6.915E-9 4.05E-5 6.4656141,-2.7099115,-3.7557026,7.6240472,0.8413581,-3.9918354 C01 [X(C13H20N2O3)] -0.436173 -1.1296221 -0.0493315 @ 0.000019660 -0.000028000 0.000099653 -0.000047183 -0.000045969 -0.000011123 -0.000006167 0.000071112 -0.000079684 0.000000619 0.000047129 0.000052796 0.000007147 0.000092731 -0.000014292 0.000110938 0.000068673 -0.000008617 -0.000070854 -0.000058572 -0.000071006 0.000027791 -0.000088260 0.000007978 0.000011424 0.000001856 0.000006260 -0.000097755 -0.000004927 -0.000028342 0.000078827 -0.000204613 0.000061099 -0.000075698 -0.000067147 -0.000014946 0.000014349 -0.000020313 0.000015469 -0.000009920 0.000027703 -0.000033084 -0.000013343 -0.000004653 0.000020093 0.000025611 0.000021540 0.000020889 0.000000316 0.000000563 0.000009116 0.000019677 0.000027238 0.000022078 0.000006939 0.000011656 0.000011439 0.000022991 -0.000003504 -0.000019836 -0.000010202 0.000041250 0.000005153 0.000006818 0.000006805 0.000003021 -0.000013500 -0.000008213 0.000021428 -0.000007470 -0.000002462 -0.000025470 0.000004715 0.000005779 -0.000001886 0.000005269 -0.000009374 -0.000014759 0.000006494 -0.000006872 0.000027734 -0.000004028 0.000061852 -0.000054986 -0.000065002 0.000049455 -0.000028481 0.000031121 -0.000013570 0.000038098 0.000021732 0.000010064 -0.000038294 -0.000004127 0.000008342 0.000027274 0.000014044 -0.000023085 -0.000012778 -0.000004282 -0.000000415 0.000009489 0.000009121 0.000015337 -0.000003304 -0.000007470 0.000006967 0.000006286 0.000002020 0.000006996 -0.000000214 -0.000010620 0.000006903 -0.000004254 232.15069999999992 AuxInfo=1/0/N:9,10,18,16,17,14,15,12,8,13,7,11,6,5,4,2,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,18.1/rA:38OOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s6;s6;s6;s3s4s7;s5;s12;s13;s13;s14;s15;s16s17;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s4;s2;s5;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298108 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:9,10,18,16,17,14,15,12,8,13,7,11,6,5,4,2,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,18.1/rA:38OOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s6;s6;s6;s3s4s7;s5;s12;s13;s13;s14;s15;s16s17;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s4;s2;s5;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23824.inp" -scrdir="/scratch/" chk=000298108-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 000298108 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000075 0.079211 0.028123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0448054729 220 512 220 68 68 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:9,10,18,16,17,14,15,12,8,13,7,11,6,5,4,2,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,18.1/rA:38OOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s6;s6;s6;s3s4s7;s5;s12;s13;s13;s14;s15;s16s17;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s4;s2;s5;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338574 0.000000 2.670273 4.517678 0.000000 3.657200 2.797535 2.330038 0.000000 4.847909 3.915000 2.815947 1.433809 0.000000 2.485762 2.545168 3.477319 3.276841 4.548394 0.000000 1.457703 2.920617 2.453639 2.484477 3.829156 1.578752 0.000000 3.856822 1.485904 4.090462 3.049138 4.147501 1.551715 2.587255 0.000000 2.902222 3.842936 3.516479 4.047276 5.051811 1.548305 2.564353 2.505625 0.000000 2.969229 3.201038 4.785968 4.569821 5.934212 1.550820 2.517068 2.546908 2.537356 0.000000 2.420034 3.281455 1.283605 1.366650 2.440124 2.630111 1.545779 3.061378 3.180917 3.934886 0.000000 5.713377 4.767946 3.820239 2.448899 1.508549 5.725045 4.778656 5.339546 6.406860 6.967780 3.482718 0.000000 5.463650 5.519962 3.764294 3.056175 2.563612 6.109101 4.847610 6.076284 6.809874 7.225718 3.645935 1.522732 0.000000 6.064582 6.756152 4.109378 4.097314 3.412356 7.015471 5.706706 7.127838 7.489857 8.190255 4.410516 2.554999 1.418737 0.000000 5.111940 5.355017 4.122526 3.337208 3.420819 5.967104 4.581383 6.079052 6.890803 6.829677 3.770953 2.556686 1.418294 2.440744 0.000000 6.319796 7.667386 4.726425 5.088368 4.657333 7.693388 6.246162 8.027669 8.165605 8.728716 5.140715 3.856051 2.460965 1.411923 2.822591 0.000000 5.406575 6.463022 4.735089 4.496385 4.663126 6.746546 5.232916 7.109151 7.615947 7.461412 4.600139 3.857886 2.461114 2.822004 1.413214 2.445984 0.000000 6.012513 7.541422 5.011220 5.256169 5.174281 7.572382 6.035014 8.020546 8.223892 8.395181 5.224005 4.368152 2.845958 2.448376 2.448936 1.414762 1.413846 0.000000 2.077856 2.684319 3.239085 2.672667 4.084113 2.194462 1.106850 2.891015 3.504849 2.649498 2.175101 4.758024 4.746083 5.768814 4.200741 6.251374 4.836239 5.842227 0.000000 4.664867 2.132685 5.105384 4.132178 5.150555 2.190303 3.534687 1.108545 2.847439 2.687950 4.142056 6.352114 7.158087 8.219671 7.151704 9.135227 8.183890 9.120292 3.799579 0.000000 4.219539 2.049480 3.740924 2.699584 3.494607 2.204322 2.960625 1.102176 2.655307 3.504726 2.876904 4.827289 5.725192 6.685744 5.983307 7.703007 7.099180 7.887500 3.455981 1.793201 0.000000 3.942547 4.169408 4.540354 4.848293 5.789608 2.198670 3.535826 2.709145 1.106456 2.832786 4.161310 7.194003 7.738753 8.458319 7.854368 9.201920 8.646306 9.289237 4.361241 2.608073 2.875081 0.000000 3.194934 4.087717 2.905476 3.658015 4.409954 2.209909 2.795297 2.811141 1.105508 3.512177 2.829190 5.835889 6.300991 6.861539 6.594210 7.614523 7.371456 7.849809 3.839569 3.326843 2.513532 1.793001 0.000000 2.580415 4.695640 3.713248 4.703037 5.735733 2.185087 2.827339 3.473049 1.102834 2.728045 3.605638 7.018912 7.212707 7.779675 7.201603 8.285888 7.741334 8.267421 3.772582 3.806758 3.715046 1.789252 1.786312 0.000000 3.474112 2.892349 5.263155 4.638685 6.043755 2.219351 2.835740 2.775891 3.517214 1.109723 4.239222 6.901721 7.147754 8.234781 6.598537 8.764333 7.242824 8.314457 2.513063 2.926794 3.839984 3.814368 4.391129 3.789269 0.000000 2.537341 4.125538 4.829226 5.041481 6.412921 2.184824 2.666238 3.501110 2.838960 1.103167 4.170877 7.392696 7.441034 8.293207 6.959033 8.666568 7.394047 8.248519 2.838970 3.744067 4.354429 3.293611 3.812877 2.584309 1.782758 0.000000 3.917526 3.714236 5.598657 5.378924 6.674719 2.202865 3.498036 2.857956 2.731029 1.105990 4.801858 7.801008 8.180967 9.144828 7.859279 9.742131 8.541693 9.464124 3.717319 2.557437 3.790392 2.577031 3.788718 2.962768 1.793621 1.795316 0.000000 1.002880 4.857476 2.015818 3.617499 4.584721 3.032776 1.976240 4.293557 3.079604 3.806790 2.266393 5.475906 5.165800 5.563807 5.013439 5.799476 5.268860 5.658891 2.769005 5.159865 4.413627 4.172130 3.045990 2.727883 4.392016 3.426850 4.674736 0.000000 4.003836 1.895984 3.241593 1.034955 2.118393 3.117819 2.628928 2.542076 4.160044 4.245193 2.081090 2.925881 3.680501 4.886705 3.746393 5.876492 4.965846 5.911573 2.539824 3.560213 2.390857 4.819211 3.975094 4.922186 4.130431 4.883212 5.000390 4.198332 0.000000 4.518135 0.988553 5.181501 3.584798 4.786052 2.800852 3.225762 2.045204 4.234591 2.943953 3.924740 5.510724 6.124809 7.399615 5.752237 8.206598 6.754401 7.924518 2.747432 2.387009 2.884869 4.503638 4.688811 4.969843 2.331391 3.869675 3.433552 5.198137 2.687627 0.000000 4.736658 4.606800 2.302370 1.983536 1.036659 4.720204 3.958590 4.552737 4.935883 6.178825 2.430562 2.113287 2.783179 3.217450 3.785607 4.404062 4.834652 5.092726 4.430037 5.553123 3.824580 5.723630 4.141390 5.512754 6.448861 6.543264 6.907153 4.271117 2.887330 5.484834 0.000000 6.648747 5.617856 4.502340 3.346510 2.085495 6.591929 5.738449 6.112508 7.130149 7.910883 4.350486 1.105254 2.179947 2.713552 3.428241 4.106788 4.612497 4.885180 5.807591 7.074286 5.458878 7.863436 6.443716 7.775932 7.895181 8.364190 8.689635 6.317986 3.830074 6.418470 2.436524 0.000000 6.058268 4.397419 4.532265 2.681321 2.112094 5.813405 4.970317 5.242688 6.699685 6.926776 3.909293 1.104944 2.176819 3.419350 2.719453 4.604713 4.111979 4.883508 4.744207 6.191199 4.849746 7.417013 6.261411 7.383373 6.700254 7.446223 7.740267 5.994311 2.755667 5.055245 2.989348 1.779585 0.000000 6.636656 7.177205 4.365561 4.448669 3.470991 7.416706 6.238666 7.434338 7.727016 8.710562 4.808366 2.757502 2.180350 1.097861 3.436880 2.175797 3.919858 3.441145 6.439382 8.494734 6.843950 8.640085 6.971569 8.068402 8.839804 8.866427 9.599057 6.043411 5.284048 7.916390 3.100590 2.505177 3.741011 0.000000 5.016759 4.619710 4.393524 3.123769 3.487651 5.554464 4.286298 5.538034 6.667914 6.291263 3.721805 2.758834 2.178398 3.435627 1.097090 3.919645 2.177753 3.441628 3.699704 6.557687 5.572235 7.563794 6.502440 7.055833 5.916892 6.517932 7.302344 5.122052 3.228106 4.913362 4.088770 3.751298 2.516084 4.344332 0.000000 7.046050 8.647910 5.360422 5.993364 5.464007 8.525095 7.095323 8.912497 8.858291 9.592079 5.956747 4.730781 3.451346 2.177125 3.918415 1.095837 3.439898 2.180138 7.192293 10.015705 8.531280 9.896485 8.242659 8.917870 9.699120 9.477653 10.588965 6.424759 6.840289 9.217471 5.064959 4.807915 5.552973 2.502908 5.015455 0.000000 5.530651 6.672745 5.372055 5.081730 5.471981 6.953480 5.445183 7.395929 7.938429 7.450702 5.109414 4.733339 3.451512 3.917902 2.178237 3.440045 1.095902 2.179266 4.881117 8.426489 7.541588 8.959828 7.838065 7.998729 7.124804 7.312401 8.548922 5.550921 5.406545 6.806852 5.719429 5.563625 4.817092 5.015758 2.505903 4.346911 0.000000 6.547933 8.446801 5.799117 6.243357 6.234180 8.327629 6.760200 8.898639 8.950559 9.044947 6.081613 5.463886 3.941769 3.441899 3.442656 2.181577 2.180899 1.095812 6.550347 9.988986 8.823283 10.037341 8.622908 8.884198 8.965367 8.787046 10.128309 6.194969 6.891937 8.765995 6.103332 5.961972 5.960581 4.346160 4.347261 2.513012 2.512197 0.000000 C13H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:9,10,18,16,17,14,15,12,8,13,7,11,6,5,4,2,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,18.1/rA:38OOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s6;s6;s6;s3s4s7;s5;s12;s13;s13;s14;s15;s16s17;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s4;s2;s5;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7693151 0.2237066 0.2073989 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= 11026 NPrTT= 55716 LenC2= 9919 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.13D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.079996403930 -841.017608971537 0.062387432393 -841.298256713195 -0.280647741658 -841.258477693070 0.039779020125 -841.418523138939 -0.160045445869 -841.450590500843 -0.032067361904 -841.451363804881 -0.000773304038 -841.451485212274 -0.000121407393 -841.451493723219 -0.000008510945 -841.451630972189 -0.000137248970 -841.451631570835 -0.000000598647 -841.451631641963 -0.000000071128 -841.451631893846 -0.000000251883 -841.451631949327 -0.000000055481 -841.451631952557 -0.000000003230 -841.451631952859 -0.000000000302 -841.451631952944 -0.000000000085 -841.451631952926 0.000000000018 -841.451631953 18 8.372997776287e+02 -4.716075388088e+03 1.661279173034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908189. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.52D+02 7.85D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.57D+01 1.63D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.71D-01 3.54D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.01D-05 4.70D-04. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.96D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.10D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.055 9.596 155.963 14.637 -6.214 146.295 257.260 29.980 303.856 42.702 -5.253 292.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2910.400S 2018-04-20T23:51:34.000+02:00 -18.78848 -18.74595 -18.74127 -14.04862 -14.02925 -9.99808 -9.95772 -9.95697 -9.93388 -9.92668 -9.91220 -9.90496 -9.90486 -9.90457 -9.90435 -9.90424 -9.89087 -9.88485 -0.96395 -0.94948 -0.91901 -0.89178 -0.78159 -0.76212 -0.74381 -0.68715 -0.67256 -0.63576 -0.63127 -0.61873 -0.60302 -0.55450 -0.54333 -0.52990 -0.50732 -0.48327 -0.47703 -0.46018 -0.45323 -0.42971 -0.41980 -0.41054 -0.40852 -0.40174 -0.39644 -0.38585 -0.37509 -0.37212 -0.36022 -0.34785 -0.34125 -0.33623 -0.33537 -0.33241 -0.31930 -0.30989 -0.30640 -0.30102 -0.29778 -0.29629 -0.27636 -0.25624 -0.24655 -0.22526 -0.22339 -0.21896 -0.20939 -0.17730 -0.04010 -0.03641 -0.02655 0.01022 0.05066 0.07498 0.08865 0.09191 0.09728 0.09857 0.10477 0.10828 0.11730 0.12036 0.12162 0.13222 0.13769 0.14104 0.14461 0.14841 0.15474 0.15908 0.16195 0.16411 0.17647 0.17739 0.18222 0.18573 0.18994 0.19511 0.20090 0.21271 0.22324 0.22922 0.23453 0.23932 0.26179 0.26454 0.26898 0.28066 0.28601 0.29656 0.29935 0.30909 0.31735 0.32644 0.33009 0.33545 0.34023 0.34821 0.36202 0.36359 0.37042 0.37466 0.37805 0.38042 0.38746 0.39804 0.40239 0.40534 0.40917 0.41921 0.42542 0.43662 0.44150 0.44971 0.47339 0.47495 0.49912 0.50527 0.50998 0.51208 0.53199 0.53437 0.55183 0.56819 0.60018 0.60862 0.62591 0.63016 0.64436 0.64932 0.66042 0.67388 0.69935 0.72245 0.73668 0.74663 0.75763 0.78512 0.80040 0.81276 0.83672 0.84960 0.85579 0.87632 0.90285 0.90905 0.91491 0.92756 0.93230 0.94250 0.96083 0.97333 0.98620 1.00041 1.00197 1.02582 1.03373 1.04344 1.05878 1.08041 1.10675 1.11138 1.12581 1.13238 1.13840 1.15627 1.15986 1.16552 1.20215 1.23063 1.23570 1.27983 1.29970 1.30622 1.32142 1.36835 1.46072 1.49539 1.55687 1.66104 1.71975 1.74360 22.30354 22.41210 22.52310 22.53534 22.55499 22.60522 22.61444 22.62862 22.64894 22.66117 22.67277 22.67559 22.77755 31.46317 31.50636 41.46554 41.54092 41.56627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465180 -0.484765 -0.314219 -0.390521 -0.228094 0.284155 -0.165826 -0.408769 -0.749982 -0.728592 0.153045 -0.596612 0.461554 -0.369494 -0.361887 -0.221533 -0.228608 -0.233314 0.227984 0.218163 0.246890 0.202385 0.239899 0.250099 0.177227 0.273028 0.215216 0.371045 0.379216 0.352379 0.305592 0.234859 0.226710 0.224454 0.226190 0.224985 0.224678 0.227646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.094135 -0.132386 -0.314219 -0.011305 0.077498 0.284155 0.062158 0.056284 -0.057600 -0.063121 0.153045 -0.135043 0.461554 -0.145040 -0.135697 0.003452 -0.003930 -0.005668 0.00000 5.30237211e-01 7.29606331e-01 8.08909691e-01 1.80054798e+02 9.59605510e+00 1.55963409e+02 1.46369612e+01 -6.21385111e+00 1.46295378e+02 -9.7753 0.0007 0.0008 0.0011 5.7920 10.4361 19.5425 25.4585 33.7323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5478 24.9835 33.6230 64.8621 86.4293 107.6378 126.9955 145.9974 183.0336 201.2138 212.9185 235.7358 260.4329 272.2516 289.3935 301.8748 313.1846 333.0716 339.8650 347.4733 367.2459 402.5560 429.9700 435.8434 482.6054 489.3596 524.5826 569.6907 593.6571 617.1658 633.6444 702.5073 717.2725 744.0779 763.0247 780.1388 816.1631 833.3201 850.6822 883.2785 905.7240 907.5323 919.5600 929.7307 938.8394 959.8818 974.1374 984.6582 989.7036 995.1639 1007.9028 1022.1755 1027.4439 1057.3712 1081.4186 1103.2295 1106.6006 1172.9068 1173.3321 1188.1496 1209.4745 1219.2859 1227.9157 1236.4021 1257.9256 1273.2853 1311.8133 1313.9422 1320.4441 1329.5968 1372.1150 1375.3552 1384.9029 1386.6569 1400.2130 1441.3700 1448.4502 1454.4093 1462.2476 1470.1005 1477.1240 1481.3748 1482.6983 1495.6947 1538.5489 1589.6539 1594.7085 1612.9688 2958.3376 2980.7293 2988.3826 3003.3167 3008.2295 3049.3574 3069.5717 3070.3440 3083.8393 3094.4130 3098.3318 3111.5755 3117.7237 3132.0120 3145.0718 3162.9676 3326.4608 3365.8791 3372.9000 3587.3753 4.9572 5.3854 3.7790 4.2682 5.1554 5.0933 5.2830 4.5123 3.6072 4.1413 1.2430 2.6487 1.1962 2.9350 2.6608 3.6008 1.5300 2.6685 2.0923 2.6079 3.1957 2.7966 3.2882 3.3868 3.6741 4.3033 1.4010 2.2081 3.1245 6.2896 5.4970 1.6759 2.3239 3.7473 2.0382 3.6485 3.6339 1.3660 1.2653 1.8442 2.3033 1.6064 2.1451 1.7159 1.6608 2.7698 1.3936 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