Gaussian 09 GINC-KIMIK2069 CBGUSER 000286647 EM64L-G09RevD.01 16-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 150.11309999999997 0 1 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30726.inp" -scrdir="/scratch/" chk=000286647.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 6 12 27 5 8 10 13 5 9 11 14 15 16 8 9 17 10 11 12 18 19 20 21 22 23 24 25 26 1.226 1.4833 1.3921 1.0193 1.539 1.5393 1.5405 1.1181 1.539 1.5393 1.5405 1.1181 1.1047 1.1042 1.5436 1.5436 1.1257 1.5372 1.5372 1.5265 1.1252 1.1069 1.1073 1.1073 1.1069 1.1081 1.1076 1.1076 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 5 8 8 10 5 5 5 9 9 11 3 3 3 4 4 15 2 2 2 8 8 9 10 10 10 11 11 12 3 3 3 6 6 19 4 4 4 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 27 27 8 10 13 10 13 13 9 11 14 11 14 14 4 15 16 15 16 16 8 9 17 9 17 17 11 12 18 12 18 18 6 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 2 7 7 125.56 117.242 117.198 109.8494 109.8468 108.9159 112.3899 107.8822 107.8611 109.8495 109.8463 108.9157 112.3906 107.8828 107.8604 109.0566 110.3567 110.4863 110.3566 110.4865 106.0763 111.0903 111.0885 106.0248 112.7545 107.7686 107.7704 113.4685 111.1278 107.6985 111.1269 107.6984 105.2622 113.8002 108.998 109.7354 108.5795 109.527 105.8908 113.7996 109.7358 108.9983 109.527 108.5794 105.8909 113.9115 108.809 109.9682 108.5092 109.6182 105.6841 113.9117 109.9673 108.8096 109.6173 108.5094 105.685 117.6994 121.7916 120.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 12 27 27 27 6 6 27 27 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 9 9 9 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 9 9 9 14 14 14 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 11 11 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 17 8 9 17 1 7 1 7 4 15 16 4 15 16 4 15 16 6 19 20 6 19 20 6 19 20 7 23 24 7 23 24 7 23 24 3 15 16 3 15 16 3 15 16 6 21 22 6 21 22 6 21 22 7 25 26 7 25 26 7 25 26 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 1 2 1 2 1 2 63.1862 -63.1869 179.999 -116.8004 116.8266 0.0125 -179.9637 -0.0008 0.0228 179.9857 62.058 -176.5617 -59.5655 -62.056 59.3244 176.3205 -179.9855 -58.6051 58.391 -54.0016 67.3405 -177.1182 68.6207 -170.0372 -54.4959 -172.5974 -51.2553 64.286 53.3258 -67.8636 176.8207 -69.298 169.5126 54.1969 171.9077 50.7184 -64.5973 -62.058 176.5616 59.5655 62.0566 -59.3239 -176.32 179.9848 58.6044 -58.3918 54.0014 177.1179 -67.3403 -68.6208 54.4957 170.0375 172.5974 -64.2861 51.2557 -53.3274 -176.8205 67.8627 69.2966 -54.1965 -169.5132 -171.9084 64.5984 -50.7183 -80.2165 158.2086 43.0137 45.2306 -76.3442 168.4609 164.0436 42.4687 -72.7262 80.2178 -43.0126 -158.2075 -45.2303 -168.4607 76.3443 -164.0422 72.7274 -42.4675 -44.1785 77.1776 -167.863 81.9096 -156.7344 -41.775 -163.2849 -41.9288 73.0306 44.1793 167.8622 -77.1777 -81.9091 41.7737 156.7338 163.2858 -73.0313 41.9288 116.2752 -63.6861 -116.3499 63.6888 -0.0376 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5149 LenP2D= 18742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.38D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00665 0.00784 0.00790 0.00880 0.00951 0.01082 0.01138 0.01342 0.02770 0.03167 0.03687 0.03834 0.04173 0.04411 0.04471 0.04516 0.04562 0.04742 0.04823 0.04830 0.04917 0.05023 0.05241 0.05471 0.05570 0.05791 0.05877 0.06522 0.07356 0.07680 0.07728 0.08113 0.08318 0.08395 0.08448 0.08574 0.08576 0.08922 0.09174 0.09756 0.10126 0.14203 0.15480 0.16084 0.21457 0.24979 0.25475 0.25712 0.26125 0.26349 0.26544 0.26677 0.27198 0.27621 0.28445 0.28543 0.29051 0.31027 0.31117 0.31735 0.31755 0.32572 0.32799 0.32815 0.32853 0.32866 0.32890 0.32927 0.32931 0.33167 0.33214 0.33609 0.44244 0.44729 0.81348 RFO step: Lambda=-1.05602977D-06. 1 2 0.00061304 0.00000077 0.00000089 0.00000051 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 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.40425 2.80684 2.61609 1.93467 2.93149 2.93258 2.93406 2.09466 2.93148 2.93255 2.93410 2.09466 2.09431 2.09530 2.93814 2.93812 2.09166 2.94607 2.94609 2.90476 2.08728 2.09588 2.09140 2.09139 2.09588 2.09551 2.09251 2.09251 2.09552 2.23390 2.05654 1.99275 1.90553 1.90920 1.90788 1.97767 1.88214 1.88026 1.90548 1.90924 1.90790 1.97764 1.88214 1.88027 1.90335 1.92175 1.92305 1.92175 1.92304 1.87087 1.96340 1.96342 1.82714 1.94049 1.88105 1.88100 1.94289 1.96846 1.88732 1.96865 1.88730 1.80022 1.97930 1.89009 1.93308 1.88258 1.90249 1.87263 1.97925 1.93310 1.89009 1.90249 1.88259 1.87264 1.99454 1.88386 1.92715 1.87786 1.91277 1.86214 1.99461 1.92714 1.88380 1.91279 1.87787 1.86211 2.10442 2.12252 2.05624 1.10339 -1.10440 3.14111 -2.03793 2.03746 -0.00021 3.14080 0.00077 -0.00105 -3.14108 1.08680 -3.08600 -1.02597 -1.08636 1.02402 3.08405 -3.14130 -1.03091 1.02911 -0.98008 1.10874 -3.12551 1.15241 -3.04197 -0.99303 -3.05129 -0.96247 1.08647 0.95998 -1.12812 3.12571 -1.17045 3.02463 0.99528 3.03216 0.94405 -1.08530 -1.08691 3.08589 1.02588 1.08622 -1.02416 -3.08418 3.14121 1.03083 -1.02919 0.98029 3.12570 -1.10851 -1.15220 0.99322 3.04219 3.05149 -1.08628 0.96269 -0.95972 -3.12552 1.12840 1.17067 -0.99512 -3.02439 -3.03194 1.08545 -0.94382 -1.36483 2.82526 0.79737 0.85522 -1.23787 3.01743 2.91307 0.81998 -1.20791 1.36471 -0.79749 -2.82540 -0.85533 -3.01753 1.23775 -2.91321 1.20777 -0.82013 -0.80899 1.28248 -2.98239 1.42424 -2.76748 -0.74916 -2.87976 -0.78829 1.23002 0.80887 2.98232 -1.28258 -1.42426 0.74919 2.76748 2.87965 -1.23009 0.78820 2.03281 -1.11036 -2.03072 1.10930 0.00108 3.14109 0.00024 -0.00026 0.00009 -0.00008 0.00008 0.00002 -0.00010 0.00008 0.00008 0.00002 -0.00010 0.00008 -0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00001 -0.00001 -0.00031 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00002 0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00005 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00012 -0.00008 0.00020 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00004 -0.00006 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0.00068 -0.00026 -0.00062 -0.00060 0.00122 0.00106 0.00125 0.00109 0.00079 0.00098 0.00081 0.00282 -0.00183 0.00309 -0.00156 0.00043 0.00063 0.00041 0.00007 0.00027 0.00004 0.00024 0.00044 0.00021 -0.00012 0.00028 -0.00028 0.00008 0.00049 -0.00007 -0.00011 0.00030 -0.00027 0.00055 -0.00027 0.00025 0.00032 -0.00050 0.00002 0.00053 -0.00028 0.00023 -0.00021 -0.00041 -0.00019 0.00023 0.00003 0.00025 -0.00008 -0.00027 -0.00005 -0.00029 -0.00006 -0.00066 -0.00045 -0.00022 -0.00082 -0.00027 -0.00004 -0.00064 -0.00114 -0.00073 -0.00038 -0.00086 -0.00045 -0.00010 -0.00101 -0.00061 -0.00025 -0.00022 -0.00051 -0.00032 -0.00061 -0.00090 -0.00072 0.00020 -0.00009 0.00009 0.00045 0.00049 0.00073 0.00081 0.00085 0.00109 0.00009 0.00013 0.00037 -0.00100 -0.00066 -0.00071 -0.00131 -0.00097 -0.00102 -0.00053 -0.00019 -0.00024 0.00128 0.00091 0.00090 0.00130 0.00093 0.00092 0.00076 0.00039 0.00038 -0.00313 0.00157 -0.00366 0.00104 -0.00347 0.00123 2.40468 2.80591 2.61613 1.93449 2.93178 2.93252 2.93376 2.09492 2.93177 2.93261 2.93380 2.09492 2.09425 2.09515 2.93828 2.93832 2.09163 2.94618 2.94608 2.90380 2.08715 2.09585 2.09139 2.09139 2.09585 2.09555 2.09249 2.09249 2.09555 2.23319 2.05657 1.99342 1.90556 1.90919 1.90795 1.97795 1.88193 1.88008 1.90558 1.90912 1.90795 1.97801 1.88196 1.88005 1.90299 1.92198 1.92319 1.92199 1.92317 1.87050 1.96320 1.96317 1.82673 1.94062 1.88136 1.88145 1.94234 1.96886 1.88719 1.96853 1.88725 1.80074 1.97938 1.89014 1.93282 1.88283 1.90271 1.87226 1.97943 1.93284 1.89012 1.90272 1.88278 1.87225 1.99450 1.88374 1.92703 1.87859 1.91264 1.86182 1.99443 1.92704 1.88381 1.91264 1.87855 1.86185 2.10380 2.12192 2.05746 1.10446 -1.10314 -3.14098 -2.03714 2.03844 0.00060 -3.13957 -0.00106 0.00204 3.14054 1.08724 -3.08536 -1.02557 -1.08629 1.02429 3.08409 -3.14106 -1.03048 1.02932 -0.98020 1.10902 -3.12579 1.15249 -3.04148 -0.99310 -3.05139 -0.96217 1.08620 0.96053 -1.12839 3.12596 -1.17014 3.02413 0.99530 3.03269 0.94377 -1.08506 -1.08712 3.08549 1.02569 1.08645 -1.02413 -3.08392 3.14113 1.03055 -1.02924 0.98000 3.12565 -1.10917 -1.15265 0.99300 3.04137 3.05122 -1.08632 0.96205 -0.96086 -3.12625 1.12802 1.16981 -0.99557 -3.02449 -3.03295 1.08484 -0.94407 -1.36505 2.82475 0.79705 0.85461 -1.23877 3.01671 2.91327 0.81989 -1.20781 1.36516 -0.79700 -2.82467 -0.85451 -3.01668 1.23884 -2.91312 1.20790 -0.81976 -0.80999 1.28182 -2.98310 1.42293 -2.76844 -0.75018 -2.88029 -0.78848 1.22978 0.81015 2.98323 -1.28168 -1.42296 0.75012 2.76840 2.88041 -1.22970 0.78858 2.02968 -1.10879 -2.03438 1.11033 -0.00239 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000049 0.003861 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575605e-06 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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 6 12 27 5 8 10 13 5 9 11 14 15 16 8 9 17 10 11 12 18 19 20 21 22 23 24 25 26 1.2723 1.4853 1.3844 1.0238 1.5513 1.5519 1.5526 1.1084 1.5513 1.5518 1.5527 1.1084 1.1083 1.1088 1.5548 1.5548 1.1069 1.559 1.559 1.5371 1.1045 1.1091 1.1067 1.1067 1.1091 1.1089 1.1073 1.1073 1.1089 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 5 5 8 8 10 5 5 5 9 9 11 3 3 3 4 4 15 2 2 2 8 8 9 10 10 10 11 11 12 3 3 3 6 6 19 4 4 4 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 27 27 8 10 13 10 13 13 9 11 14 11 14 14 4 15 16 15 16 16 8 9 17 9 17 17 11 12 18 12 18 18 6 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 2 7 7 127.9929 117.8308 114.1763 109.1786 109.389 109.3135 113.312 107.8387 107.7308 109.1761 109.3912 109.3144 113.3106 107.8388 107.7316 109.0539 110.1081 110.1827 110.1084 110.1819 107.1928 112.4943 112.4958 104.6873 111.1818 107.7762 107.7734 111.3194 112.7845 108.1354 112.7955 108.1343 103.1448 113.4054 108.2941 110.7574 107.864 109.0047 107.2936 113.4029 110.7587 108.2942 109.0044 107.8645 107.2945 114.2788 107.9372 110.4173 107.5934 109.5938 106.6927 114.2825 110.4168 107.9339 109.5947 107.5941 106.6909 120.5746 121.6116 117.8137 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 D98 D99 D100 D101 D102 D103 D104 D105 12 12 12 27 27 27 6 6 27 27 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 9 9 9 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 9 9 9 14 14 14 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 11 11 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 17 8 9 17 1 7 1 7 4 15 16 4 15 16 4 15 16 6 19 20 6 19 20 6 19 20 7 23 24 7 23 24 7 23 24 3 15 16 3 15 16 3 15 16 6 21 22 6 21 22 6 21 22 7 25 26 7 25 26 7 25 26 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 1 2 1 2 1 63.2198 -63.2773 -180.0274 -116.7649 116.7381 -0.0121 -180.0455 0.0441 -0.0604 180.0292 62.2693 -176.8147 -58.784 -62.2438 58.6723 176.7029 -179.9831 -59.0671 58.9636 -56.1542 63.5259 -179.0786 66.028 -174.2919 -56.8963 -174.8258 -55.1457 62.2499 55.0029 -64.6367 179.0903 -67.0621 173.2983 57.0253 173.7297 54.0901 -62.1829 -62.2753 176.8087 58.7784 62.2358 -58.6801 -176.7104 179.9779 59.062 -58.9684 56.1663 179.0895 -63.513 -66.0159 56.9072 174.3047 174.8377 -62.2392 55.1583 -54.988 -179.0788 64.6525 67.0745 -57.0164 -173.2851 -173.7176 62.1916 -54.0771 -78.1992 161.8755 45.6862 49.0005 -70.9247 172.886 166.9066 46.9813 -69.2079 78.1923 -45.6929 -161.8834 -49.0066 -172.8919 70.9176 -166.9144 69.2003 -46.9902 -46.3518 73.4806 -170.8786 81.6029 -158.5647 -42.9239 -164.9981 -45.1657 70.4751 46.3447 170.8741 -73.4864 -81.6041 42.9254 158.5649 164.9917 -70.4789 45.1606 116.4714 -63.6191 -116.3515 63.5579 0.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 0 150.11309999999997 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.242203 0.000000 4.424328 3.243172 0.000000 4.424684 3.243156 2.506783 0.000000 5.103967 3.865925 1.539033 1.539033 0.000000 3.637561 1.483260 2.582568 2.582573 2.982406 0.000000 2.409426 2.534916 2.579855 2.579844 2.975771 3.031584 0.000000 4.272641 2.496099 1.539253 2.968760 2.519262 1.543601 3.185586 0.000000 4.273020 2.496075 2.968768 1.539265 2.519273 1.543605 3.185585 2.570721 0.000000 3.449433 3.120731 1.540473 2.969342 2.520221 3.180172 1.537195 2.559054 3.627272 0.000000 3.449916 3.120728 2.969338 1.540471 2.520211 3.180187 1.537181 3.627268 2.559073 2.570594 0.000000 1.225989 1.392055 3.286389 3.286360 3.912142 2.557234 1.526542 3.161931 3.161903 2.526847 2.526823 0.000000 5.327789 4.223597 1.118125 3.477289 2.175902 3.519267 3.514407 2.162511 3.974211 2.163295 3.974558 4.263405 0.000000 5.328299 4.223581 3.477288 1.118126 2.175898 3.519281 3.514390 3.974209 2.162531 3.974561 2.163285 4.263367 4.324797 0.000000 5.624233 4.734692 2.184473 2.184470 1.104724 4.023945 3.282151 3.485017 3.485028 2.761429 2.761412 4.513703 2.505003 2.504992 0.000000 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-0.03167 0.04147 0.00203 0.00576 0.08231 -0.00001 0.00002 0.01239 -0.00002 -0.00992 -0.08495 0.04345 -0.00001 -0.00001 0.08441 -0.00011 0.00903 0.02315 0.00001 -0.00006 0.02054 0.00001 1.12183 0.78047 0.83244 -0.00033 0.03590 0.36032 0.00016 -0.11903 -0.00107 0.38762 0.31797 0.00030 0.51100 0.08925 0.98127 -0.03138 -0.29671 -0.00028 -0.00080 -0.43046 0.00015 0.22943 -0.00001 0.43465 -0.35032 0.00020 0.00044 -0.43459 -0.00066 -0.00003 0.00586 -0.55140 -0.00012 0.36609 0.00474 0.00001 -0.00003 0.01305 -0.55546 -0.42192 0.18585 -0.00015 -0.03682 -0.00053 0.56432 0.00144 0.26703 -0.54117 -0.04598 -0.00026 0.61329 0.00018 -0.00009 0.15467 -0.00009 0.49852 -0.23242 -0.32541 -0.00096 1.95570 -0.21490 0.00264 -0.83981 -1.39511 0.00600 -0.98841 -0.73667 -0.17965 -0.00046 1.16939 -0.27095 0.28780 0.00017 -0.00022 0.08315 -0.34790 -0.00009 -0.07290 0.23727 0.00019 0.37977 0.03390 0.00023 0.10666 -0.58988 0.00030 0.37383 0.11567 -0.00008 0.72785 0.68271 -0.16092 -0.01156 0.01526 0.01821 0.00000 -0.02679 -0.00004 0.01540 -0.00002 0.02441 -0.05301 0.03323 -0.00521 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85928 0.96778 0.83443 1.06635 1.32421 1.02546 0.20311 0.45503 0.37244 1.15918 0.83112 0.82429 0.69737 0.95619 0.96360 1.19248 0.10773 0.09778 0.49597 1.17431 0.81415 0.71990 0.58126 0.87232 0.85639 0.89203 0.05450 0.01746 0.09466 1.17431 0.81415 0.71990 0.58126 0.87234 0.85638 0.89201 0.05459 0.01743 0.09460 1.17427 0.81419 0.72022 0.65171 0.89032 0.91867 0.86236 0.16194 0.20824 0.04731 1.17438 0.81413 0.72729 0.59684 0.76881 0.91947 0.89068 0.06469 0.16101 0.04910 1.17427 0.81406 0.72368 0.59577 0.89759 0.88077 0.86684 0.05980 0.15019 0.00397 1.17428 0.81417 0.72322 0.63789 0.91305 0.87806 0.87679 0.17421 0.09938 0.13968 1.17428 0.81417 0.72322 0.63789 0.91303 0.87806 0.87680 0.17416 0.09944 0.13969 1.17427 0.81419 0.72047 0.65275 0.88092 0.90550 0.88181 0.10471 0.20823 0.13924 1.17427 0.81419 0.72047 0.65274 0.88089 0.90551 0.88184 0.10464 0.20823 0.13932 1.17453 0.81394 0.79285 0.25290 0.88989 0.87964 0.72734 0.07650 0.12359 0.18465 0.51535 0.28186 0.51535 0.28186 0.51612 0.28783 0.51654 0.28532 0.51232 0.28250 0.50622 0.25781 0.51500 0.28351 0.51302 0.27309 0.51302 0.27308 0.51500 0.28351 0.51482 0.26820 0.51394 0.26995 0.51395 0.26997 0.51482 0.26821 0.49575 0.19792 4.2293 1.1876 -0.0008 4.3929 -86.6380 -65.3980 -70.9057 -2.4395 0.0018 -0.0013 -12.3241 8.9160 3.4082 -2.4395 0.0018 -0.0013 39.5252 8.6649 -0.0111 -11.4332 9.8154 -0.0108 -5.4102 -0.9329 -0.0061 0.0003 -1153.6349 -580.4843 -520.1509 -14.6408 0.0542 -14.8995 -0.0005 0.0326 0.0179 -247.6799 -247.5328 -196.7491 0.0004 0.0095 -0.1337 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 0 150.11309999999997 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308028 0.000000 4.530417 3.258377 0.000000 4.530059 3.258270 2.526681 0.000000 5.216084 3.887116 1.551276 1.551274 0.000000 3.716513 1.485316 2.596640 2.596580 3.005232 0.000000 2.455933 2.503015 2.613747 2.613832 3.018647 3.021822 0.000000 4.394805 2.527970 1.551854 2.981667 2.529112 1.554794 3.218016 0.000000 4.394595 2.527984 2.981676 1.551836 2.529057 1.554785 3.218201 2.565477 0.000000 3.537197 3.125313 1.552636 2.985941 2.533047 3.188415 1.558991 2.593445 3.651228 0.000000 3.536538 3.124996 2.985907 1.552659 2.533099 3.188212 1.559003 3.651053 2.593430 2.574534 0.000000 1.272276 1.384374 3.350339 3.350624 3.983797 2.579563 1.537133 3.231122 3.231580 2.578624 2.578799 0.000000 5.417154 4.228744 1.108447 3.491297 2.184609 3.527517 3.538956 2.165826 3.977361 2.165084 3.981940 4.312318 0.000000 5.416607 4.228609 3.491303 1.108446 2.184619 3.527478 3.539017 3.977407 2.165811 3.981919 2.165114 4.312675 4.337913 0.000000 5.720899 4.747029 2.194724 2.194726 1.108262 4.043623 3.321041 3.498760 3.498714 2.763060 2.763185 4.575868 2.518537 2.518519 0.000000 6.117807 4.497595 2.196072 2.196060 1.108784 3.322078 4.061881 2.760729 2.760610 3.502899 3.502941 4.854324 2.519267 2.519297 1.784403 0.000000 4.363736 2.065178 3.515569 3.515508 3.914522 1.106857 4.080892 2.166408 2.166362 4.223834 4.223628 3.395217 4.305845 4.305811 4.999508 3.995750 0.000000 2.455205 3.349003 3.525989 3.526034 3.915739 4.085453 1.104541 4.253651 4.253808 2.173117 2.173113 2.086864 4.308673 4.308674 3.978458 5.004496 5.112793 0.000000 5.460128 3.437857 2.172291 3.410947 2.772404 2.169198 4.227502 1.109091 2.872576 3.528809 4.415728 4.286958 2.442917 4.223914 3.765002 2.541804 2.386030 5.282152 0.000000 4.303440 2.671974 2.202376 3.974925 3.502938 2.182408 3.581042 1.106720 3.513228 2.835196 4.381142 3.336023 2.526364 5.018109 4.361629 3.786662 2.549392 4.488210 1.784566 0.000000 4.303155 2.672035 3.974990 2.202375 3.502905 2.182394 3.581412 3.513231 1.106717 4.381450 2.835271 3.336847 5.018119 2.526296 4.361613 3.786518 2.549283 4.488557 3.878865 4.333680 0.000000 5.459957 3.437888 3.410809 2.172277 2.772230 2.169196 4.227606 2.872519 1.109090 4.415750 3.528814 4.287323 4.223673 2.442985 3.764834 2.541533 2.386036 5.282242 2.736898 3.878849 1.784574 0.000000 4.305630 4.182773 2.168138 3.427440 2.781303 4.201888 2.169143 3.524503 4.424615 1.108899 2.899984 3.480211 2.429345 4.242532 2.551362 3.770576 5.257650 2.379719 4.321489 3.807375 5.155912 5.129102 0.000000 3.415186 3.250938 2.199170 3.978358 3.503790 3.550204 2.194175 2.831288 4.379109 1.107308 3.524896 2.703742 2.520218 5.022052 3.787615 4.361289 4.450047 2.574837 3.810182 2.622687 5.072627 5.140351 1.777972 0.000000 3.414031 3.250372 3.978272 2.199185 3.503826 3.549833 2.194198 4.378812 2.831195 3.524897 1.107310 2.704005 5.022021 2.520301 3.787762 4.361307 4.449646 2.574871 5.140215 5.072166 2.622685 3.810185 3.910597 4.349820 0.000000 4.305014 4.182527 3.427558 2.168117 2.781454 4.201762 2.169164 4.424590 3.524450 2.900048 1.108901 3.480344 4.242750 2.429243 2.551617 3.770715 5.257508 2.379694 5.129236 5.155769 3.807337 4.321451 2.789023 3.910630 1.777954 0.000000 2.456126 1.023785 4.195514 4.195282 4.871022 2.161980 3.408102 3.255553 3.255399 4.054080 4.053626 2.031139 5.101704 5.101387 5.761166 5.403070 2.250000 4.115758 4.055831 3.181622 3.181376 4.055746 5.121865 4.005783 4.004955 5.121477 0.000000 1.4501214 0.9630922 0.8932495 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 5253 NPrTT= 26403 LenC2= 5141 LenP2D= 18702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.082495541771 -519.074449817168 0.008045724603 -519.294981721868 -0.220531904700 -519.234083225947 0.060898495921 -519.358317702267 -0.124234476321 -519.368463612015 -0.010145909748 -519.368724488092 -0.000260876076 -519.368749392196 -0.000024904105 -519.368754886874 -0.000005494678 -519.369030022745 -0.000275135871 -519.369031604079 -0.000001581334 -519.369031513179 0.000000090900 -519.369031646033 -0.000000132854 -519.369031664781 -0.000000018748 -519.369031665693 -0.000000000911 -519.369031665710 -0.000000000017 -519.369031665729 -0.000000000019 -519.369031666 17 5.170434654874e+02 -2.769887304933e+03 9.530968286231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66392626e+00 4.67232767e-01 -3.17178945e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 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 -0.067473410 -0.014205303 0.000023414 0.018437676 -0.003239858 0.000018079 0.007033955 -0.002878685 -0.010121575 0.007051780 -0.002869287 0.010121724 0.004194900 -0.002060495 -0.000001314 -0.005580959 0.013182931 0.000007884 -0.010516060 -0.007610371 0.000031645 0.004795751 0.005121598 -0.005817931 0.004805010 0.005125128 0.005812992 0.003417525 -0.006111655 -0.007944749 0.003416790 -0.006116537 0.007944079 0.036169505 0.018176995 -0.000077531 -0.003504272 0.001353354 0.003935326 -0.003506384 0.001353829 -0.003934371 -0.000590684 -0.002745402 0.000001027 0.001668754 0.002849990 -0.000000411 -0.002380666 -0.010800372 0.000005975 0.003647875 0.012957735 -0.000005225 0.002397306 -0.000176983 0.001209589 -0.001288764 0.001015228 0.001269260 -0.001288943 0.001013776 -0.001271384 0.002398173 -0.000178530 -0.001210755 0.001408059 -0.000378404 0.001004945 -0.000438462 -0.000008160 0.000088806 -0.000437774 -0.000012209 -0.000086370 0.001409861 -0.000378419 -0.001001611 -0.005246541 -0.002379893 -0.000001518 0.067473410 0.010119348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.375662274656 -519.375715863045 -0.000053588388 -519.375684471363 0.000031391682 -519.375729093908 -0.000044622546 -519.376177348380 -0.000448254471 -519.376179043196 -0.000001694817 -519.376178549621 0.000000493576 -519.376179215356 -0.000000665735 -519.376179254388 -0.000000039032 -519.376179255904 -0.000000001516 -519.376179256146 -0.000000000242 -519.376179256146 0.000000000000 -519.376179256156 -0.000000000010 -519.376179256 13 5.166935030553e+02 -2.756123704651e+03 9.464105381206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.715876 -14.012280 -9.983702 -9.947374 -9.904909 -9.904902 -9.903821 -9.898601 -9.898591 -9.895821 -9.895805 -9.892755 -0.928963 -0.836394 -0.768487 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-0.01064 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13251 0.85921 0.97140 0.85694 1.03371 1.31439 1.02951 0.22529 0.46367 0.38861 1.15919 0.83112 0.82535 0.69886 0.95800 0.96954 1.18154 0.09803 0.10063 0.49039 1.17433 0.81415 0.72017 0.58818 0.86951 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N 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 -0.275243 -0.312648 -0.072295 -0.072324 -0.461747 -0.153030 -0.158654 -0.419197 -0.419130 -0.469103 -0.469047 0.084061 0.201628 0.201633 0.196442 0.196844 0.205769 0.233769 0.194000 0.212196 0.212192 0.193984 0.206958 0.214826 0.214846 0.206969 0.306302 0.00000 1.78535482e+00 5.33005990e-01 -9.09172430e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5379 1.3548 -0.0023 4.7358 -87.8081 -65.3339 -71.0081 -2.6669 0.0092 -0.0003 -13.0914 9.3828 3.7085 -2.6669 0.0092 -0.0003 47.8967 9.0089 -0.0091 -10.3430 10.5775 -0.0349 -4.4157 -0.7990 -0.0004 -0.0042 -1218.4183 -584.7433 -518.1526 -16.5054 0.1775 -17.9178 -0.0068 0.0825 0.0045 -254.9221 -254.9500 -197.4170 0.0037 0.0206 -1.0554 0 -519.3761793 2.13E-9 1.332E-4 -9.7331096,6.9758993,2.7572103,-1.9827683,0.0068308,-0.0002256 C01 [X(C10H15N1O1)] 1.7853548 0.533006 -0.0009092 @ -0.000236930 -0.000018327 -0.000074387 -0.000061563 0.000381141 -0.000051085 -0.000209559 0.000028838 0.000042515 -0.000210530 0.000032240 -0.000044641 0.000092744 -0.000049129 0.000000495 -0.000169733 -0.000073436 -0.000014098 -0.000433307 0.000220617 -0.000062982 -0.000004581 -0.000032410 0.000045875 -0.000011336 -0.000032788 -0.000042736 0.000122449 -0.000046262 0.000104894 0.000109480 -0.000025422 -0.000100723 0.000770136 -0.000286847 0.000206551 0.000038975 -0.000008405 -0.000074075 0.000038045 -0.000011797 0.000074248 0.000050441 0.000034449 -0.000001021 -0.000014104 -0.000054622 0.000001044 -0.000076583 -0.000014624 -0.000004150 0.000068433 -0.000005152 -0.000000348 -0.000028777 0.000013138 -0.000058482 0.000026267 -0.000007265 -0.000034238 0.000026149 -0.000007253 0.000035393 -0.000029823 0.000016106 0.000058007 0.000025256 0.000007632 -0.000083725 0.000003627 -0.000021261 -0.000009078 0.000001075 -0.000019517 0.000006492 0.000016326 0.000005335 0.000073518 0.000097426 -0.000024980 0.000006738 150.11309999999997 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000286647 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31147.inp" -scrdir="/scratch/" chk=000286647-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000757 0.000131 0.004631 0.001388 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.837378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.6434859178 150 348 150 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308028 0.000000 4.530416 3.258376 0.000000 4.530060 3.258270 2.526682 0.000000 5.216083 3.887116 1.551277 1.551274 0.000000 3.716513 1.485316 2.596640 2.596581 3.005232 0.000000 2.455933 2.503015 2.613747 2.613831 3.018647 3.021822 0.000000 4.394805 2.527970 1.551854 2.981667 2.529111 1.554794 3.218015 0.000000 4.394595 2.527984 2.981676 1.551837 2.529057 1.554784 3.218201 2.565476 0.000000 3.537197 3.125313 1.552636 2.985941 2.533048 3.188415 1.558992 2.593445 3.651228 0.000000 3.536538 3.124996 2.985907 1.552659 2.533099 3.188213 1.559003 3.651053 2.593430 2.574534 0.000000 1.272275 1.384375 3.350339 3.350625 3.983797 2.579563 1.537133 3.231122 3.231581 2.578624 2.578800 0.000000 5.417153 4.228743 1.108447 3.491297 2.184610 3.527517 3.538955 2.165826 3.977361 2.165084 3.981939 4.312318 0.000000 5.416607 4.228609 3.491304 1.108446 2.184618 3.527479 3.539016 3.977407 2.165812 3.981919 2.165114 4.312676 4.337913 0.000000 5.720900 4.747030 2.194725 2.194726 1.108262 4.043623 3.321041 3.498760 3.498714 2.763061 2.763185 4.575869 2.518537 2.518519 0.000000 6.117807 4.497595 2.196072 2.196060 1.108784 3.322078 4.061881 2.760729 2.760610 3.502899 3.502941 4.854324 2.519267 2.519298 1.784403 0.000000 4.363736 2.065178 3.515569 3.515509 3.914522 1.106857 4.080891 2.166408 2.166362 4.223834 4.223628 3.395217 4.305845 4.305812 4.999508 3.995750 0.000000 2.455205 3.349004 3.525988 3.526034 3.915739 4.085453 1.104542 4.253651 4.253808 2.173117 2.173113 2.086865 4.308672 4.308675 3.978458 5.004496 5.112793 0.000000 5.460128 3.437856 2.172291 3.410947 2.772404 2.169198 4.227502 1.109090 2.872575 3.528809 4.415727 4.286958 2.442916 4.223915 3.765002 2.541804 2.386030 5.282151 0.000000 4.303440 2.671974 2.202375 3.974925 3.502938 2.182408 3.581042 1.106720 3.513228 2.835195 4.381142 3.336022 2.526363 5.018110 4.361629 3.786662 2.549393 4.488209 1.784566 0.000000 4.303155 2.672035 3.974991 2.202376 3.502905 2.182394 3.581411 3.513231 1.106718 4.381450 2.835271 3.336847 5.018119 2.526296 4.361613 3.786519 2.549284 4.488557 3.878865 4.333680 0.000000 5.459957 3.437888 3.410809 2.172277 2.772230 2.169196 4.227606 2.872519 1.109089 4.415750 3.528814 4.287323 4.223673 2.442985 3.764835 2.541534 2.386036 5.282242 2.736898 3.878849 1.784574 0.000000 4.305630 4.182773 2.168137 3.427439 2.781303 4.201888 2.169143 3.524502 4.424615 1.108899 2.899983 3.480211 2.429344 4.242532 2.551362 3.770576 5.257650 2.379718 4.321488 3.807374 5.155912 5.129101 0.000000 3.415186 3.250938 2.199170 3.978359 3.503791 3.550204 2.194176 2.831288 4.379109 1.107309 3.524896 2.703742 2.520218 5.022053 3.787616 4.361289 4.450047 2.574837 3.810182 2.622687 5.072628 5.140352 1.777973 0.000000 3.414031 3.250373 3.978272 2.199185 3.503826 3.549834 2.194198 4.378812 2.831196 3.524897 1.107310 2.704006 5.022021 2.520302 3.787763 4.361308 4.449646 2.574871 5.140216 5.072166 2.622685 3.810185 3.910597 4.349820 0.000000 4.305013 4.182528 3.427558 2.168116 2.781453 4.201762 2.169164 4.424590 3.524450 2.900048 1.108901 3.480344 4.242750 2.429242 2.551617 3.770715 5.257508 2.379694 5.129235 5.155768 3.807337 4.321451 2.789022 3.910630 1.777954 0.000000 2.456126 1.023784 4.195513 4.195282 4.871021 2.161980 3.408101 3.255552 3.255398 4.054080 4.053625 2.031138 5.101703 5.101387 5.761166 5.403070 2.249999 4.115757 4.055831 3.181622 3.181376 4.055745 5.121864 4.005782 4.004954 5.121476 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:5,10,11,8,9,3,4,7,6,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:27O1NCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s2;;s3s6;s4s6;s3s7;s4s7;s1s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4501213 0.9630922 0.8932495 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= 5253 NPrTT= 26403 LenC2= 5141 LenP2D= 18702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.097007300746 -519.056356725522 0.040650575224 -519.275926888975 -0.219570163453 -519.178486659999 0.097440228976 -519.347073291782 -0.168586631783 -519.375258962746 -0.028185670964 -519.375620381244 -0.000361418498 -519.375751112921 -0.000130731677 -519.375764264624 -0.000013151702 -519.376182014603 -0.000417749979 -519.376183810346 -0.000001795744 -519.376183762520 0.000000047826 -519.376183864028 -0.000000101508 -519.376183892125 -0.000000028097 -519.376183893883 -0.000000001758 -519.376183893908 -0.000000000025 -519.376183893898 0.000000000010 -519.376183894 17 5.166934656523e+02 -2.756123668351e+03 9.464105328868e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862747. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 1.34D+02 6.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.27D+01 2.16D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.41D-01 4.21D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 9.95D-05 1.01D-03. 45 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 1.12D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 7.34D-13 9.68D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.96D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.691 3.644 104.576 -0.002 -0.001 93.974 202.300 15.873 177.458 -0.015 -0.005 150.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1204.800S 2018-04-16T08:35:27.000+02:00 -18.71588 -14.01228 -9.98370 -9.94738 -9.90491 -9.90490 -9.90382 -9.89860 -9.89859 -9.89582 -9.89580 -9.89276 -0.92896 -0.83639 -0.76849 -0.71362 -0.69818 -0.66316 -0.61232 -0.57990 -0.56625 -0.52882 -0.50168 -0.47428 -0.45178 -0.42496 -0.40756 -0.39541 -0.39456 -0.37873 -0.36613 -0.36515 -0.34505 -0.34411 -0.34028 -0.32112 -0.30379 -0.29708 -0.29682 -0.29245 -0.26435 -0.25753 -0.25258 -0.20225 -0.18393 -0.01380 0.05443 0.08257 0.10149 0.10264 0.10410 0.11028 0.11568 0.12093 0.12474 0.12686 0.15129 0.15597 0.16254 0.17333 0.17738 0.18301 0.18751 0.18866 0.19398 0.20187 0.20510 0.20707 0.20949 0.22447 0.23986 0.24542 0.27408 0.27572 0.28482 0.29449 0.32013 0.32595 0.33696 0.34749 0.35511 0.36555 0.36617 0.37477 0.39145 0.39411 0.42094 0.43349 0.44270 0.45405 0.45923 0.46669 0.47140 0.49051 0.50369 0.50763 0.51908 0.53422 0.53544 0.55445 0.62251 0.62847 0.65137 0.72681 0.73810 0.75700 0.76555 0.77330 0.81672 0.84345 0.87305 0.87753 0.90961 0.92307 0.94141 0.95489 1.01280 1.03430 1.03875 1.04093 1.07426 1.08800 1.10168 1.12872 1.13858 1.17607 1.17635 1.20474 1.20776 1.22386 1.27374 1.33256 1.39001 1.40273 1.46671 1.50357 1.51058 1.70132 22.42487 22.49941 22.57702 22.58427 22.63306 22.66543 22.66607 22.68041 22.68338 22.69487 31.50586 41.57580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N 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 -0.275238 -0.312627 -0.072360 -0.072384 -0.461817 -0.153092 -0.158566 -0.419150 -0.419085 -0.469047 -0.468989 0.084002 0.201642 0.201646 0.196471 0.196861 0.205776 0.233740 0.194002 0.212192 0.212188 0.193986 0.206946 0.214813 0.214832 0.206957 0.306303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.275238 -0.006324 0.129282 0.129262 -0.068484 0.052685 0.075174 -0.012957 -0.012912 -0.047288 -0.047201 0.084002 0.00000 1.77949101e+00 5.52524406e-01 -2.61096176e-04 1.14690581e+02 3.64441367e+00 1.04576343e+02 -2.20691749e-03 -5.21182027e-04 9.39742052e+01 -0.0005 0.0001 0.0008 11.2113 21.7397 25.8833 91.2316 210.7901 235.8079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.0873 210.7199 235.7930 320.2255 321.1134 358.9176 363.3998 389.3763 437.2280 440.1784 521.8597 560.5956 576.3709 634.8962 659.2863 732.0474 756.2338 766.0400 799.0479 804.5898 853.3839 875.2944 911.7473 925.9524 931.0607 950.4166 977.1312 985.2565 1064.9281 1065.1496 1078.7540 1093.3061 1095.0393 1120.0663 1123.0918 1137.6427 1181.5415 1208.8443 1231.3703 1259.1519 1281.7852 1290.4679 1297.5267 1311.2395 1329.3408 1332.5353 1340.1213 1346.8118 1360.1104 1360.3916 1362.3969 1362.9853 1394.1694 1429.3222 1443.5530 1452.3101 1463.3318 1463.4920 1483.5702 1612.0456 2965.1191 2967.4852 2969.8387 2971.6277 2972.2159 2993.0266 2998.8928 3014.4608 3024.0486 3029.9178 3033.8223 3036.7090 3039.9741 3041.5762 3514.7699 6.4964 2.8153 2.2746 2.0860 6.0828 2.9061 3.6249 1.8492 2.7044 3.3265 2.5560 4.0752 1.2529 3.7856 4.4464 4.5912 3.8771 2.6299 3.0274 2.7826 1.6936 2.3089 2.0356 2.1021 2.1055 2.2336 2.8407 3.3847 1.9705 1.9548 1.6815 1.5236 1.6750 1.0489 1.7491 1.0594 1.2086 1.1833 1.1834 1.5467 1.6225 2.1792 1.9079 1.8599 1.5758 1.3319 1.3482 1.4959 1.4557 1.4385 1.5550 1.5346 1.4762 1.8768 1.0821 1.1558 1.0847 1.1056 1.1004 5.0025 1.0659 1.0656 1.0626 1.0612 1.0621 1.0806 1.0817 1.0847 1.1023 1.1015 1.1001 1.1004 1.0944 1.0938 1.0763 0.0318 0.0737 0.0745 0.1260 0.3695 0.2206 0.2820 0.1652 0.3046 0.3798 0.4101 0.7546 0.2452 0.8991 1.1387 1.4496 1.3064 0.9093 1.1389 1.0613 0.7267 1.0422 0.9970 1.0619 1.0754 1.1887 1.5980 1.9358 1.3167 1.3067 1.1529 1.0730 1.1834 0.7753 1.2998 0.8078 0.9941 1.0188 1.0572 1.4448 1.5706 2.1382 1.8925 1.8841 1.6406 1.3934 1.4266 1.5987 1.5866 1.5685 1.7005 1.6796 1.6906 2.2590 1.3286 1.4363 1.3685 1.3952 1.4270 7.6594 5.5213 5.5288 5.5221 5.5214 5.5280 5.7033 5.7314 5.8075 5.9393 5.9579 5.9656 5.9789 5.9588 5.9619 7.8336 1.5958 0.0003 0.1822 0.7447 0.6961 0.2738 7.1685 0.2079 5.4300 0.8292 3.3244 0.1742 67.1122 14.0722 0.2914 22.8781 2.6408 1.0603 3.3883 6.0744 0.1253 0.5098 3.3583 1.1016 5.4425 13.0590 5.9100 1.0670 0.0216 3.4090 7.2180 0.5630 17.5229 2.7667 11.6889 0.0159 1.7325 33.5231 1.8049 1.1715 0.0464 24.6098 0.0703 2.4608 2.6970 0.0314 0.2284 14.9812 0.0694 0.8638 1.6427 11.3197 15.1102 51.4359 5.2876 5.0825 15.9266 21.0116 13.2564 313.0800 13.6922 8.4714 11.2759 0.5801 69.0464 142.2076 102.4516 68.1027 20.4806 6.0881 35.7435 44.3183 58.6662 30.4248 14.0410 8 7 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 0.00 0.00 0.45 0.00 0.00 -0.26 0.11 0.02 0.02 -0.11 -0.02 0.02 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.12 0.16 0.02 -0.02 -0.16 -0.02 -0.02 0.06 0.08 -0.08 -0.06 -0.08 -0.08 0.00 0.00 0.04 0.17 -0.02 0.07 -0.17 0.02 0.07 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 -0.19 0.18 0.00 0.12 0.28 0.05 -0.09 -0.28 -0.05 -0.09 -0.18 0.00 0.12 0.02 0.07 -0.14 0.11 0.17 -0.09 -0.11 -0.17 -0.09 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