Gaussian 09 GINC-KIMIK2075 CBGUSER 000227420 EM64L-G09RevD.01 7-Jan-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:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30317.inp" -scrdir="/scratch/" chk=000227420.chk nprocshared=4 mem=3800MB #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 000227420 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 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 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 33 3 4 11 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 29 30 31 32 1.4215 0.9724 1.4663 1.4661 1.4636 1.5359 1.0979 1.0972 1.5343 1.0981 1.0981 1.5318 1.0986 1.0964 1.5315 1.0988 1.0912 1.5291 1.0926 1.0995 1.5305 1.0982 1.0975 1.5272 1.0978 1.0984 1.0922 1.0995 1.5203 1.0983 1.098 1.0951 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 2 12 12 29 1 1 1 11 11 31 1 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 12 12 33 4 11 11 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 107.5704 113.6883 111.1761 110.4783 111.5094 111.7013 112.2643 109.0223 108.957 103.0135 114.7784 109.3918 110.1471 106.7839 108.9957 106.3657 115.2374 106.1904 111.4343 106.897 110.8539 105.5409 115.7152 107.0001 111.1453 106.9305 110.8629 104.384 116.6179 111.3229 106.7768 111.1536 105.6913 104.2521 118.728 107.5184 108.1719 107.37 108.6444 105.6714 119.2383 107.9522 107.5922 108.4938 107.2749 105.4795 116.6218 111.8886 106.1904 110.8691 106.1607 104.029 110.6766 111.5189 110.4544 110.4048 107.7056 105.9086 108.7483 107.7196 106.8887 110.8905 114.3181 108.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 4 4 4 11 11 11 3 3 3 11 11 11 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 31 32 5 13 14 5 13 14 6 15 16 6 15 16 12 29 30 12 29 30 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 61.7974 -177.9529 -62.0877 118.9458 -3.3235 -118.4624 -115.6271 122.1036 6.9647 -65.5197 174.5032 57.9312 168.6825 48.7054 -67.8666 61.7656 -61.559 -179.0449 -171.0348 65.6406 -51.8453 -80.8178 161.0537 46.6159 42.9808 -75.1477 170.4145 154.713 36.5845 -77.8533 -63.9214 177.0509 63.6743 57.4907 -61.5369 -174.9135 172.0152 52.9875 -60.3891 97.4501 -31.5215 -144.7069 -144.8173 86.2111 -26.9743 -30.2753 -159.2469 87.5677 57.7909 -64.2158 -177.9026 176.8567 54.85 -58.8368 -69.9453 168.048 54.3612 -56.0412 179.662 66.2683 73.0117 -51.2851 -164.6788 -174.4752 61.228 -52.1657 70.5424 -58.5682 -171.4409 -167.3764 63.5131 -49.3597 -53.5327 177.3568 64.4841 -66.0728 63.5244 175.8942 57.9613 -172.4415 -60.0717 171.4606 -58.9422 53.4276 179.2636 60.997 -61.3928 -56.7705 -175.0371 62.5731 58.4279 -59.8387 177.7715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6307 LenP2D= 21641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.21D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00375 0.00476 0.00526 0.00582 0.00676 0.00984 0.01335 0.01401 0.01673 0.02287 0.02516 0.03103 0.03334 0.04025 0.04174 0.04295 0.04374 0.04526 0.04575 0.04676 0.04773 0.04818 0.05048 0.05274 0.05590 0.05746 0.05800 0.05843 0.06334 0.07094 0.07355 0.08370 0.08880 0.09002 0.09003 0.09072 0.09159 0.09351 0.09385 0.09556 0.10033 0.11658 0.12640 0.12764 0.12796 0.12915 0.13020 0.13541 0.13853 0.14731 0.15687 0.16122 0.16964 0.19591 0.20660 0.21828 0.21908 0.23502 0.25379 0.27995 0.28431 0.28581 0.29129 0.29239 0.29511 0.30087 0.30468 0.33144 0.33572 0.33749 0.33811 0.33842 0.33859 0.33885 0.33892 0.33917 0.33929 0.33949 0.33983 0.34024 0.34071 0.34141 0.34334 0.34454 0.34559 0.34567 0.34831 0.35501 0.36202 0.37389 0.43731 0.52670 RFO step: Lambda=-3.75392463D-07. 1 2 3 0.00157363 0.00000150 0.00000000 0.00000419 0.00000409 0.00000409 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78335 1.87300 2.80884 2.80716 2.78833 2.94142 2.09940 2.10218 2.92013 2.09399 2.12053 2.93989 2.09879 2.09340 2.93084 2.09794 2.08835 2.93668 2.09317 2.09676 2.93269 2.09892 2.09947 2.92772 2.09985 2.09893 2.08712 2.09819 2.91674 2.12749 2.08921 2.08126 2.09814 1.89736 2.01371 1.99215 1.98310 2.02569 1.91607 1.89364 1.89467 1.88169 1.84324 2.00374 1.87357 1.94102 1.89302 1.88564 1.86123 2.03937 1.85713 1.89728 1.88522 1.91771 1.85808 2.02226 1.85938 1.91426 1.88682 1.92949 1.84138 2.03738 1.90624 1.88720 1.92689 1.85859 1.83592 2.05319 1.87847 1.88985 1.88128 1.90160 1.84916 2.07177 1.88388 1.87398 1.90064 1.87340 1.84803 2.03954 1.89606 1.87307 1.90965 1.86673 1.87171 1.96590 1.96131 1.90129 1.89319 1.87554 1.86185 1.94041 1.83250 1.93084 1.92194 1.93973 1.89503 1.04911 3.12703 -1.11496 1.99561 -0.16044 -2.16674 -1.94331 2.18383 0.17752 -1.05585 3.12152 1.09172 2.87898 0.77316 -1.25664 1.22229 -0.92241 -2.98171 -2.70254 1.43595 -0.62336 -1.37351 2.80326 0.80833 0.79363 -1.31279 2.97546 2.78250 0.67608 -1.31885 -1.16777 3.01612 1.03130 0.92732 -1.17199 3.12638 2.93844 0.83914 -1.14568 1.64448 -0.55610 -2.54511 -2.54721 1.53540 -0.45361 -0.52703 -2.72761 1.56657 1.04708 -1.08027 -3.07200 3.13147 1.00412 -0.98761 -1.14425 3.01159 1.01986 -0.95191 -3.12363 1.17429 1.23835 -0.93338 -2.91864 -3.06071 1.05075 -0.93451 1.25978 -0.91023 -2.92863 -2.89750 1.21568 -0.80273 -0.89842 -3.06843 1.19636 -1.17755 0.98554 3.00749 0.98595 -3.13414 -1.11219 2.97914 -1.14095 0.88099 3.10639 1.08286 -1.01778 -0.99443 -3.01796 1.16459 1.01227 -1.01126 -3.11190 -0.00016 0.00001 -0.00012 0.00001 0.00002 0.00005 0.00002 0.00006 0.00003 0.00000 0.00009 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00003 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00006 0.00001 -0.00001 0.00003 0.00001 0.00008 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 0.00004 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-0.00003 0.00032 0.00026 0.00035 0.00019 0.00043 -0.00047 -0.00014 -0.00036 -0.00148 -0.00175 -0.00186 -0.00097 -0.00073 -0.00054 -0.00059 -0.00035 -0.00016 -0.00231 -0.00184 -0.00205 -0.00252 -0.00205 -0.00227 -0.00099 -0.00061 -0.00073 -0.00083 -0.00044 -0.00056 0.00184 0.00158 0.00166 0.00167 0.00141 0.00148 0.00131 0.00105 0.00112 0.00195 0.00248 0.00228 0.00202 0.00255 0.00235 0.00146 0.00199 0.00179 0.00028 0.00026 0.00014 0.00041 0.00039 0.00026 0.00032 0.00030 0.00018 0.00087 0.00057 0.00067 0.00032 0.00002 0.00012 0.00053 0.00023 0.00033 -0.00046 -0.00016 -0.00026 -0.00054 -0.00024 -0.00034 -0.00040 -0.00009 -0.00019 -0.00168 -0.00235 -0.00201 -0.00149 -0.00216 -0.00182 -0.00171 -0.00238 -0.00204 0.00010 0.00093 0.00053 0.00008 0.00091 0.00051 -0.00001 0.00081 0.00042 0.00054 0.00039 0.00125 0.00003 -0.00012 0.00074 0.00048 0.00034 0.00119 2.78289 1.87298 2.80838 2.80698 2.78850 2.94161 2.09958 2.10236 2.92029 2.09401 2.12081 2.93984 2.09889 2.09348 2.93073 2.09809 2.08846 2.93669 2.09328 2.09683 2.93245 2.09902 2.09957 2.92767 2.09993 2.09897 2.08719 2.09847 2.91683 2.12746 2.08930 2.08133 2.09836 1.89766 2.01359 1.99212 1.98344 2.02622 1.91586 1.89380 1.89432 1.88165 1.84311 2.00398 1.87388 1.94135 1.89235 1.88550 1.86111 2.03940 1.85708 1.89737 1.88544 1.91750 1.85800 2.02191 1.85922 1.91455 1.88668 1.92976 1.84150 2.03710 1.90623 1.88730 1.92707 1.85856 1.83599 2.05373 1.87830 1.88986 1.88133 1.90114 1.84914 2.07172 1.88412 1.87397 1.90029 1.87358 1.84802 2.03939 1.89660 1.87284 1.90990 1.86669 1.87129 1.96574 1.96103 1.90125 1.89316 1.87586 1.86211 1.94076 1.83269 1.93127 1.92147 1.93959 1.89467 1.04763 3.12528 -1.11682 1.99463 -0.16116 -2.16729 -1.94390 2.18348 0.17736 -1.05816 3.11968 1.08966 2.87646 0.77111 -1.25891 1.22130 -0.92302 -2.98244 -2.70337 1.43551 -0.62392 -1.37166 2.80485 0.80998 0.79530 -1.31138 2.97694 2.78381 0.67713 -1.31773 -1.16582 3.01859 1.03358 0.92933 -1.16944 3.12873 2.93990 0.84113 -1.14388 1.64476 -0.55584 -2.54497 -2.54680 1.53579 -0.45335 -0.52671 -2.72731 1.56675 1.04795 -1.07970 -3.07133 3.13180 1.00414 -0.98749 -1.14371 3.01182 1.02019 -0.95237 -3.12379 1.17403 1.23781 -0.93361 -2.91898 -3.06110 1.05066 -0.93470 1.25810 -0.91258 -2.93064 -2.89899 1.21352 -0.80454 -0.90013 -3.07081 1.19432 -1.17745 0.98647 3.00802 0.98603 -3.13323 -1.11168 2.97913 -1.14013 0.88142 3.10692 1.08325 -1.01653 -0.99440 -3.01807 1.16533 1.01275 -1.01092 -3.11071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000028 0.007071 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.157452e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 33 3 4 11 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 29 30 31 32 1.4729 0.9911 1.4864 1.4855 1.4755 1.5565 1.111 1.1124 1.5453 1.1081 1.1221 1.5557 1.1106 1.1078 1.5509 1.1102 1.1051 1.554 1.1077 1.1096 1.5519 1.1107 1.111 1.5493 1.1112 1.1107 1.1045 1.1103 1.5435 1.1258 1.1056 1.1014 1.1103 -DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 2 12 12 29 1 1 1 11 11 31 1 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 12 12 33 4 11 11 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 108.7107 115.3769 114.1417 113.6232 116.0633 109.7826 108.4976 108.5565 107.813 105.61 114.8056 107.3474 111.2125 108.4618 108.0392 106.6404 116.8472 106.4056 108.7063 108.0153 109.8769 106.46 115.8672 106.5349 109.6792 108.1071 110.5514 105.5031 116.733 109.2193 108.1286 110.4029 106.4893 105.1907 117.6392 107.6283 108.2802 107.7893 108.9534 105.949 118.7039 107.9382 107.3709 108.8987 107.3379 105.8845 116.8569 108.6365 107.3193 109.4149 106.9559 107.2409 112.638 112.375 108.9361 108.4716 107.4604 106.6759 111.1773 104.9947 110.6291 110.1193 111.1386 108.577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 33 33 33 4 4 4 11 11 11 3 3 3 11 11 11 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 29 29 29 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 31 32 5 13 14 5 13 14 6 15 16 6 15 16 12 29 30 12 29 30 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 60.1098 179.1656 -63.8828 114.3398 -9.1923 -124.1452 -111.3437 125.1242 10.1713 -60.496 178.8497 62.5507 164.9533 44.299 -72.0 70.032 -52.85 -170.8394 -154.8444 82.2736 -35.7157 -78.6962 160.6151 46.3137 45.4714 -75.2173 170.4813 159.4253 38.7366 -75.5648 -66.908 172.8107 59.0892 53.1313 -67.15 179.1285 168.3603 48.079 -65.6425 94.2218 -31.862 -145.8239 -145.9441 87.9721 -25.9899 -30.1966 -156.2805 89.7576 59.9932 -61.895 -176.0127 179.4202 57.532 -56.5857 -65.5607 172.5511 58.4334 -54.5403 -178.9708 67.282 70.952 -53.4785 -167.2256 -175.3657 60.2038 -53.5433 72.18 -52.1522 -167.7982 -166.0145 69.6533 -45.9928 -51.4756 -175.8078 68.5461 -67.4689 56.4674 172.3162 56.4909 -179.5729 -63.724 170.6922 -65.3716 50.4773 177.9828 62.0433 -58.3145 -56.9767 -172.9162 66.726 57.9987 -57.9409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686887 0.000000 4.198875 1.466282 0.000000 4.793169 1.466111 2.454958 0.000000 4.842578 2.481983 1.535856 3.543645 0.000000 6.141620 2.527657 3.077957 1.534290 3.696584 0.000000 6.192325 3.257557 2.590616 3.837923 1.531765 3.345804 0.000000 6.525877 3.158377 3.848908 2.595872 3.958345 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0.23686 0.51915 0.24824 0.52643 0.27343 0.50030 0.16923 -0.6930 0.4121 2.4819 2.6096 -81.6548 -74.7517 -77.4313 0.9420 8.5674 -0.4064 -3.7088 3.1942 0.5146 0.9420 8.5674 -0.4064 -14.5639 3.8833 -2.2316 2.8752 8.0734 42.0825 -3.6440 -0.4662 -2.2224 -2.1076 -2108.1190 -829.2705 -459.6313 33.9448 173.7047 -1.4043 -5.7173 -9.3003 0.5367 -487.2903 -453.8483 -214.7954 -7.6551 -5.8806 -1.4888 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 0 150.11309999999997 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803606 0.000000 4.452005 1.486374 0.000000 4.924659 1.485485 2.511679 0.000000 5.074504 2.581691 1.556535 3.630708 0.000000 6.233870 2.553546 3.097254 1.545265 3.728091 0.000000 6.375438 3.385810 2.651466 3.945134 1.555724 3.399279 0.000000 6.514526 3.222499 3.882034 2.623823 4.008450 1.550932 3.362898 0.000000 6.547359 3.731602 3.589837 4.119274 2.647705 3.385925 1.554026 2.642181 0.000000 5.913897 3.122374 3.615772 3.253423 3.251780 2.654613 2.669824 1.551914 1.549284 0.000000 2.488820 1.475523 2.486055 2.478000 3.582202 3.857922 4.675265 4.449485 4.967108 4.247088 0.000000 1.472887 2.512504 3.117468 3.806987 3.655447 4.970963 4.909244 5.223037 5.107968 4.561713 1.543472 0.000000 5.415132 2.135721 1.110957 2.523723 2.181205 2.825060 2.794924 3.916697 3.896323 4.006284 3.256686 4.144171 0.000000 4.033681 2.120374 1.112427 3.260991 2.172483 4.104890 3.543719 4.951042 4.568065 4.626119 2.469179 2.907392 1.771109 0.000000 4.800895 2.101458 3.432084 1.108093 4.475379 2.167992 4.784656 2.812748 4.667939 3.493554 2.587262 3.879192 3.602362 4.081522 0.000000 5.317133 2.161511 2.827736 1.122136 4.187843 2.172778 4.596769 3.550296 5.023871 4.311234 2.865669 4.347926 2.523135 3.345900 1.788633 0.000000 5.537855 3.459582 2.152400 4.527551 1.110634 4.653813 2.173138 5.049748 3.495968 4.315643 4.283477 4.235510 2.572328 2.320099 5.434819 4.905426 0.000000 4.475942 2.743537 2.180823 3.996846 1.107777 4.249945 2.195303 4.244979 2.727012 3.169649 3.437795 3.084510 3.085740 2.596274 4.631635 4.709786 1.777048 0.000000 7.032249 3.459917 4.040877 2.144021 4.784834 1.110182 4.386609 2.169829 4.345283 3.570410 4.616261 5.867930 3.592414 4.972556 2.502428 2.373223 5.652461 5.352666 0.000000 6.613837 2.813235 2.781542 2.181572 3.255632 1.105110 2.775702 2.197730 3.170736 2.975403 4.240560 5.271166 2.236283 3.806793 3.085437 2.536770 4.023832 4.014034 1.763415 0.000000 6.888733 3.480776 2.727081 3.673729 2.186708 2.897075 1.107658 3.192395 2.200473 3.034613 4.893209 5.434231 2.423234 3.683341 4.617099 4.146007 2.693742 3.074182 3.729131 2.017532 0.000000 7.136115 4.415184 3.499146 5.035938 2.173841 4.443950 1.109556 4.342035 2.150567 3.562114 5.628207 5.699674 3.594920 4.218551 5.892919 5.627632 2.294083 2.715775 5.374998 3.719928 1.761278 0.000000 6.525740 3.621884 4.593515 2.868494 4.874644 2.163885 4.394890 1.110698 3.546818 2.166872 4.588968 5.386277 4.711814 5.586442 2.610947 3.797877 5.955024 4.963248 2.453168 3.088726 4.284455 5.387339 0.000000 7.600873 4.219228 4.660778 3.549095 4.612723 2.172701 3.627115 1.110991 2.833973 2.182373 5.516910 6.279019 4.527013 5.764303 3.801931 4.329452 5.568809 4.951354 2.457206 2.504544 3.304334 4.438302 1.773725 0.000000 7.636602 4.650436 4.478615 4.786749 3.567222 3.742130 2.171045 2.868559 1.111193 2.179504 5.961638 6.197907 4.578530 5.495679 5.328130 5.634417 4.291395 3.782081 4.518763 3.448766 2.469514 2.453798 3.786221 2.611117 0.000000 6.503507 4.282767 4.120699 4.920184 2.932774 4.386480 2.163174 3.549892 1.110707 2.158604 5.314900 5.127446 4.627479 4.952025 5.383240 5.868899 3.653469 2.640961 5.380242 4.225381 3.083675 2.399543 4.299277 3.792601 1.773140 0.000000 4.815017 2.384350 3.093801 2.873672 2.919114 2.847043 2.909421 2.173417 2.181212 1.104459 3.288837 3.483937 3.734124 3.970056 3.033392 3.964527 4.015096 2.613447 3.846784 3.260618 3.404512 3.865023 2.545681 3.086458 3.092251 2.517843 0.000000 6.419986 4.072148 4.672258 4.163166 4.208116 3.553620 3.566050 2.160360 2.153233 1.110312 5.022877 5.172346 5.113437 5.638196 4.181422 5.252008 5.240726 3.943993 4.320549 3.980986 4.007429 4.296821 2.370807 2.538757 2.496176 2.382623 1.783127 0.000000 2.709963 2.170102 2.743757 2.966799 4.056604 4.423619 5.269414 5.282640 5.806030 5.216022 1.125820 2.179652 3.318868 2.346910 3.198248 2.926767 4.539493 4.082299 5.063225 4.675034 5.365617 6.165472 5.470319 6.303590 6.776376 6.201974 4.321195 6.065078 0.000000 2.694131 2.111441 3.420279 2.556853 4.491813 3.978196 5.396094 4.458008 5.440637 4.435872 1.105563 2.151414 4.067415 3.538109 2.181113 2.979318 5.293898 4.297042 4.573797 4.610093 5.564198 6.413199 4.326282 5.555740 6.376724 5.816376 3.498525 5.064087 1.789992 0.000000 2.054700 2.793734 3.560390 3.986306 3.782547 4.944112 4.803867 4.862753 4.676543 4.014722 2.182830 1.101356 4.608100 3.634286 3.917082 4.751704 4.513449 3.012534 5.875963 5.344391 5.445522 5.592408 4.939684 5.904180 5.753194 4.568427 2.917606 4.433588 3.097628 2.470739 0.000000 2.134115 2.784726 2.820373 4.238745 3.097346 5.256763 4.517617 5.555824 4.958688 4.756782 2.202512 1.110290 3.890720 2.409580 4.562508 4.719641 3.443367 2.508579 6.230505 5.330706 5.122728 5.152109 5.915990 6.533042 6.060702 4.896019 3.762549 5.446554 2.575152 3.089710 1.795790 0.000000 0.991149 4.046528 4.533196 5.126174 5.328215 6.522964 6.723145 7.010759 7.088134 6.527803 2.668551 2.021976 5.399904 3.914616 5.094054 5.315962 5.659837 4.880668 7.268639 6.827098 7.144178 7.466882 7.075821 8.089911 8.172582 7.121531 5.454115 7.140583 2.458136 2.984559 2.884301 2.421438 0.000000 1.2269627 0.5582124 0.4939667 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6291 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.545910956011 -522.616962040784 -0.071051084773 -522.864725819322 -0.247763778538 -522.867680621058 -0.002954801736 -522.870765224721 -0.003084603663 -522.870834458661 -0.000069233940 -522.870841390065 -0.000006931403 -522.871117238815 -0.000275848751 -522.871117490615 -0.000000251800 -522.871117514420 -0.000000023804 -522.871117581475 -0.000000067055 -522.871117582333 -0.000000000858 -522.871117582408 -0.000000000075 -522.871117582423 -0.000000000016 -522.871117582 14 5.209589250162e+02 -2.809069647354e+03 9.692334472118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 498073600 MDV= 410808103 LenX= 410808103 LenY= 410781418 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72633249e-01 1.62124181e-01 9.76450551e-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 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 1 1 1 1 1 1 0.027735607 0.002829185 -0.023634660 0.006337508 0.010663140 0.000242832 -0.008311445 -0.008990934 -0.003118222 -0.012333432 0.002505552 -0.004937037 0.000701991 -0.005655154 0.013534403 0.000716940 0.002828767 0.001707668 -0.003385436 -0.009611338 -0.003049013 0.003656801 0.001400671 -0.001317558 -0.000922207 0.000172299 -0.002501280 -0.003291268 -0.000229087 -0.008294378 -0.010065002 -0.006094534 -0.010135659 -0.007120506 -0.003032924 -0.000404554 -0.007513030 0.004133445 0.003930450 0.010036758 -0.000404931 -0.000295132 0.004419743 0.002406992 -0.005911173 0.003188886 0.006669697 0.013657578 0.002193589 -0.007660343 0.004869694 0.003093212 0.002571216 -0.005854812 -0.001107521 0.007432243 0.003118286 -0.000764892 -0.008020101 0.005988286 -0.000598108 0.006997094 0.006579445 -0.004141658 -0.006264488 0.001349406 0.001386578 0.006680065 -0.004789631 -0.008465479 -0.000362429 0.001122030 -0.008764439 0.000359475 0.000599864 0.001764457 -0.005965350 -0.004936428 0.008459373 0.001081664 0.005359821 -0.005392828 0.000388451 -0.007414505 0.010288968 0.002633664 0.014192650 -0.001411604 0.002844567 -0.004818290 -0.001086962 0.001025905 -0.004392093 -0.010128628 -0.007929331 0.007885401 0.010824033 0.004596854 0.011666611 0.027735607 0.007009439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.884753962760 -522.884837009732 -0.000083046972 -522.884836027872 0.000000981860 -522.885009020790 -0.000172992918 -522.885009196512 -0.000000175722 -522.885009245957 -0.000000049445 -522.885009288752 -0.000000042794 -522.885009290085 -0.000000001334 -522.885009290190 -0.000000000105 -522.885009290202 -0.000000000012 -522.885009290 10 5.200867459112e+02 -2.782488659333e+03 9.564924972813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 498073600 MDV= 410808103 LenX= 410808103 LenY= 410781418 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755600 -13.983458 -9.936293 -9.919151 -9.916617 -9.916067 -9.886672 -9.885947 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85947 0.94821 0.90917 0.98223 1.34157 1.10579 0.26062 0.53741 0.36332 1.15931 0.83101 0.82028 0.74471 0.94177 0.93332 1.15641 0.09418 0.09512 0.32018 1.17436 0.81422 0.73367 0.63553 0.93177 0.84030 0.84844 0.17744 0.07313 0.16225 1.17438 0.81420 0.73373 0.62150 0.87001 0.81512 0.93002 0.07354 0.11885 0.21220 1.17434 0.81418 0.72659 0.63212 0.86402 0.86863 0.91174 0.07918 0.13162 0.15112 1.17430 0.81417 0.72304 0.63864 0.85495 0.91654 0.88293 0.08592 0.17131 0.14096 1.17432 0.81423 0.72418 0.63291 0.85691 0.91240 0.87656 0.09178 0.16215 0.13491 1.17433 0.81425 0.72518 0.62382 0.89747 0.88426 0.86200 0.16694 0.12084 0.10634 1.17434 0.81425 0.72572 0.62078 0.89730 0.88134 0.86278 0.17870 0.12916 0.11806 1.17429 0.81425 0.72184 0.64228 0.93187 0.84061 0.88432 0.17865 0.04973 0.11334 1.17437 0.81418 0.73742 0.60874 0.79898 0.91431 0.91183 0.09284 0.15030 0.17558 1.17445 0.81418 0.74658 0.60371 0.71244 0.91404 0.94680 0.06048 0.13574 0.21364 0.51571 0.28069 0.51649 0.28449 0.51631 0.28191 0.51315 0.30253 0.51418 0.30351 0.51291 0.28010 0.51297 0.29375 0.51777 0.27985 0.51701 0.29386 0.51556 0.29310 0.51419 0.30627 0.51415 0.30022 0.51407 0.30187 0.51469 0.29404 0.50896 0.25082 0.51542 0.31232 0.51083 0.32111 0.51484 0.25570 0.51585 0.25633 0.51750 0.28691 0.49090 0.17972 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 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 H H H H H H -0.440173 -0.096309 -0.391118 -0.363556 -0.353530 -0.402768 -0.380359 -0.375424 -0.402429 -0.351168 -0.378537 -0.322065 0.203606 0.199020 0.201781 0.184323 0.182306 0.206989 0.193286 0.202378 0.189123 0.191341 0.179550 0.185629 0.184054 0.191266 0.240220 0.172261 0.168065 0.229456 0.227813 0.195590 0.329379 0.00000 -2.75483323e-01 8.37259592e-02 9.80431383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7002 0.2128 2.4920 2.5972 -80.6871 -74.9501 -78.8043 -0.0225 8.8481 -0.6303 -2.5399 3.1971 -0.6571 -0.0225 8.8481 -0.6303 -2.9036 2.9464 -0.6739 2.3297 2.3395 42.9328 -9.0472 -0.4256 -1.2116 -2.3400 -2052.3398 -849.3645 -521.0015 -10.3111 201.5347 -18.9628 -4.9666 24.4596 1.5738 -494.5467 -490.2159 -228.7771 -6.6132 2.1750 -7.2833 0 -522.8850093 9.338E-9 5.472E-5 -1.8883778,2.3769476,-0.4885698,-0.016737,6.5783312,-0.4686321 C01 [X(C10H21N1O1)] -0.2754833 0.083726 0.9804314 @ -0.000167881 -0.000058314 0.000024020 -0.000090370 -0.000028927 0.000060978 0.000064445 0.000082526 -0.000153627 0.000070524 -0.000119767 -0.000043423 -0.000052065 -0.000034843 0.000032681 -0.000091880 0.000010729 -0.000002510 -0.000001278 -0.000014131 -0.000039059 0.000112452 -0.000071475 0.000034922 0.000044964 0.000000245 0.000000607 -0.000030544 0.000056512 0.000105896 0.000069289 0.000011734 -0.000032021 0.000277698 0.000056330 0.000002851 -0.000016483 -0.000001301 0.000004438 0.000056216 -0.000028331 0.000016840 -0.000032393 0.000034475 0.000034514 -0.000011803 0.000038908 0.000097952 0.000006742 -0.000030539 -0.000012631 -0.000004945 -0.000005009 -0.000038306 -0.000010821 0.000033451 0.000001652 -0.000005646 -0.000023761 0.000032381 0.000000184 0.000023551 0.000022474 -0.000013186 -0.000012614 -0.000033952 0.000023251 0.000042894 0.000002764 -0.000033219 -0.000003837 -0.000004984 -0.000024572 0.000027114 -0.000033589 0.000007474 0.000000816 -0.000025572 0.000029183 -0.000000416 -0.000040008 -0.000024189 0.000032718 -0.000057918 -0.000028796 -0.000034527 0.000017872 -0.000038728 0.000029482 -0.000000365 -0.000034492 0.000028924 0.000007753 -0.000058478 -0.000071872 0.000009094 0.000009348 0.000029255 0.000008277 150.11309999999997 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000227420 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30855.inp" -scrdir="/scratch/" chk=000227420-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 000227420 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 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 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 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 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 (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| 0.000299 0.000063 0.014567 0.003974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.558469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.0244192644 162 372 162 48 48 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 33 33 33 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 0 150.11309999999997 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803606 0.000000 4.452005 1.486374 0.000000 4.924659 1.485485 2.511678 0.000000 5.074504 2.581691 1.556535 3.630708 0.000000 6.233869 2.553545 3.097253 1.545265 3.728091 0.000000 6.375438 3.385809 2.651466 3.945134 1.555723 3.399279 0.000000 6.514526 3.222499 3.882033 2.623823 4.008451 1.550932 3.362899 0.000000 6.547358 3.731601 3.589837 4.119274 2.647704 3.385925 1.554026 2.642182 0.000000 5.913897 3.122374 3.615772 3.253422 3.251780 2.654613 2.669825 1.551914 1.549285 0.000000 2.488820 1.475523 2.486055 2.478000 3.582202 3.857922 4.675264 4.449485 4.967108 4.247087 0.000000 1.472887 2.512503 3.117468 3.806987 3.655447 4.970962 4.909244 5.223037 5.107968 4.561713 1.543471 0.000000 5.415132 2.135721 1.110957 2.523723 2.181206 2.825060 2.794924 3.916697 3.896322 4.006284 3.256686 4.144171 0.000000 4.033681 2.120374 1.112427 3.260991 2.172484 4.104889 3.543718 4.951042 4.568065 4.626119 2.469179 2.907391 1.771109 0.000000 4.800894 2.101458 3.432084 1.108093 4.475379 2.167991 4.784656 2.812748 4.667939 3.493554 2.587262 3.879192 3.602362 4.081522 0.000000 5.317133 2.161512 2.827736 1.122137 4.187844 2.172778 4.596769 3.550297 5.023871 4.311235 2.865669 4.347926 2.523135 3.345900 1.788633 0.000000 5.537855 3.459582 2.152400 4.527551 1.110635 4.653813 2.173137 5.049748 3.495968 4.315643 4.283477 4.235510 2.572328 2.320100 5.434819 4.905427 0.000000 4.475942 2.743537 2.180823 3.996846 1.107777 4.249945 2.195303 4.244980 2.727012 3.169649 3.437795 3.084510 3.085740 2.596274 4.631635 4.709786 1.777048 0.000000 7.032249 3.459917 4.040877 2.144020 4.784834 1.110183 4.386610 2.169829 4.345283 3.570410 4.616261 5.867930 3.592414 4.972555 2.502428 2.373223 5.652461 5.352666 0.000000 6.613836 2.813234 2.781541 2.181571 3.255632 1.105110 2.775703 2.197730 3.170736 2.975403 4.240560 5.271166 2.236283 3.806792 3.085436 2.536770 4.023833 4.014035 1.763415 0.000000 6.888732 3.480775 2.727080 3.673729 2.186708 2.897075 1.107658 3.192396 2.200472 3.034613 4.893209 5.434230 2.423234 3.683341 4.617099 4.146007 2.693742 3.074182 3.729132 2.017533 0.000000 7.136115 4.415183 3.499146 5.035938 2.173840 4.443950 1.109556 4.342035 2.150567 3.562114 5.628207 5.699674 3.594921 4.218552 5.892919 5.627632 2.294083 2.715775 5.374998 3.719928 1.761278 0.000000 6.525740 3.621884 4.593515 2.868494 4.874644 2.163885 4.394890 1.110698 3.546819 2.166871 4.588968 5.386277 4.711814 5.586442 2.610948 3.797877 5.955024 4.963249 2.453169 3.088726 4.284455 5.387339 0.000000 7.600872 4.219227 4.660777 3.549095 4.612723 2.172701 3.627115 1.110991 2.833973 2.182373 5.516910 6.279019 4.527013 5.764303 3.801931 4.329453 5.568809 4.951354 2.457207 2.504545 3.304334 4.438302 1.773725 0.000000 7.636602 4.650436 4.478615 4.786749 3.567222 3.742130 2.171046 2.868559 1.111193 2.179505 5.961638 6.197907 4.578530 5.495680 5.328131 5.634418 4.291396 3.782082 4.518763 3.448767 2.469515 2.453798 3.786220 2.611116 0.000000 6.503507 4.282766 4.120699 4.920184 2.932774 4.386480 2.163175 3.549893 1.110707 2.158605 5.314900 5.127446 4.627480 4.952025 5.383241 5.868900 3.653469 2.640961 5.380243 4.225382 3.083675 2.399544 4.299278 3.792601 1.773140 0.000000 4.815017 2.384350 3.093801 2.873672 2.919114 2.847042 2.909421 2.173418 2.181212 1.104458 3.288836 3.483937 3.734124 3.970057 3.033392 3.964528 4.015097 2.613448 3.846784 3.260619 3.404512 3.865023 2.545681 3.086458 3.092251 2.517844 0.000000 6.419986 4.072148 4.672258 4.163166 4.208116 3.553619 3.566051 2.160360 2.153233 1.110312 5.022876 5.172346 5.113437 5.638196 4.181422 5.252008 5.240726 3.943994 4.320549 3.980986 4.007430 4.296822 2.370807 2.538757 2.496176 2.382623 1.783127 0.000000 2.709963 2.170102 2.743757 2.966799 4.056605 4.423618 5.269413 5.282640 5.806030 5.216022 1.125820 2.179652 3.318868 2.346909 3.198248 2.926767 4.539494 4.082299 5.063225 4.675034 5.365617 6.165472 5.470319 6.303591 6.776376 6.201974 4.321195 6.065078 0.000000 2.694131 2.111441 3.420279 2.556853 4.491813 3.978196 5.396094 4.458008 5.440636 4.435872 1.105563 2.151413 4.067414 3.538108 2.181114 2.979318 5.293899 4.297042 4.573797 4.610093 5.564197 6.413199 4.326282 5.555740 6.376724 5.816377 3.498525 5.064087 1.789992 0.000000 2.054699 2.793734 3.560391 3.986306 3.782548 4.944111 4.803868 4.862754 4.676543 4.014721 2.182829 1.101356 4.608100 3.634287 3.917083 4.751704 4.513450 3.012535 5.875963 5.344391 5.445522 5.592409 4.939684 5.904180 5.753194 4.568427 2.917606 4.433588 3.097628 2.470739 0.000000 2.134115 2.784727 2.820373 4.238746 3.097346 5.256763 4.517618 5.555824 4.958688 4.756783 2.202512 1.110290 3.890720 2.409581 4.562508 4.719642 3.443368 2.508579 6.230506 5.330707 5.122728 5.152110 5.915991 6.533042 6.060703 4.896019 3.762549 5.446554 2.575152 3.089710 1.795790 0.000000 0.991149 4.046529 4.533196 5.126174 5.328215 6.522964 6.723145 7.010760 7.088134 6.527803 2.668551 2.021976 5.399904 3.914617 5.094055 5.315962 5.659837 4.880669 7.268639 6.827098 7.144178 7.466883 7.075822 8.089911 8.172582 7.121531 5.454115 7.140583 2.458136 2.984559 2.884301 2.421438 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,11,12,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8s9;s2;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2269627 0.5582125 0.4939667 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= 6555 NPrTT= 32193 LenC2= 6291 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.589092749501 -522.653446663625 -0.064353914124 -522.878333976808 -0.224887313183 -522.881070310137 -0.002736333328 -522.884773306491 -0.003702996354 -522.884857629045 -0.000084322554 -522.884868757864 -0.000011128819 -522.885029333050 -0.000160575185 -522.885029291955 0.000000041095 -522.885029625730 -0.000000333775 -522.885029646012 -0.000000020282 -522.885029652642 -0.000000006631 -522.885029652703 -0.000000000061 -522.885029652704 0.000000000000 -522.885029652713 -0.000000000010 -522.885029653 15 5.200866615292e+02 -2.782488612837e+03 9.564925023906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341007. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.05D+02 1.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 5.72D+00 3.39D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 1.46D-02 1.10D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 3.68D-06 1.63D-04. 39 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 1.06D-10 2.25D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 7.23D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.235 -0.752 115.383 3.263 -0.167 105.445 189.350 -0.614 178.539 -0.855 0.889 176.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.200S Sun Jan 7 21:30:38 2018 -18.75560 -13.98346 -9.93629 -9.91915 -9.91662 -9.91607 -9.88667 -9.88595 -9.88351 -9.88144 -9.87981 -9.86940 -0.92084 -0.83253 -0.71752 -0.70285 -0.67413 -0.63599 -0.62977 -0.57086 -0.55213 -0.53409 -0.49245 -0.47986 -0.45106 -0.42469 -0.41793 -0.41304 -0.39365 -0.39233 -0.37841 -0.37127 -0.34777 -0.34332 -0.33476 -0.32572 -0.32015 -0.31515 -0.30405 -0.29561 -0.28176 -0.28059 -0.26817 -0.25863 -0.25619 -0.25136 -0.21558 -0.15384 0.03826 0.07437 0.08401 0.08791 0.09380 0.10868 0.11118 0.11279 0.12447 0.12987 0.13347 0.13584 0.14015 0.14390 0.15656 0.16327 0.16940 0.17094 0.17909 0.18668 0.19280 0.19961 0.20341 0.20642 0.21526 0.22079 0.23076 0.23506 0.24319 0.24420 0.26714 0.27764 0.28191 0.29689 0.29961 0.30255 0.31857 0.32208 0.32962 0.33143 0.34344 0.36546 0.36855 0.37538 0.38200 0.38883 0.39418 0.41529 0.42529 0.43018 0.43267 0.45237 0.46624 0.48332 0.49888 0.51453 0.52025 0.52974 0.56098 0.57791 0.60550 0.64386 0.65680 0.69422 0.74332 0.77254 0.81391 0.83544 0.86532 0.86773 0.88079 0.90204 0.93305 0.95795 0.97123 0.97733 0.99137 1.00027 1.02212 1.02631 1.03947 1.06517 1.07620 1.09942 1.10688 1.12501 1.13473 1.14552 1.16698 1.17343 1.17437 1.19654 1.25597 1.26137 1.30893 1.33630 1.36209 1.41234 1.44580 1.50700 1.57766 1.65569 22.48004 22.51407 22.53500 22.56255 22.61990 22.64093 22.66095 22.68113 22.69555 22.70483 31.55156 41.48738 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 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 H H H H H H -0.440167 -0.096297 -0.391037 -0.363568 -0.353509 -0.402863 -0.380512 -0.375369 -0.402354 -0.351234 -0.378517 -0.322118 0.203590 0.199011 0.201777 0.184322 0.182307 0.206996 0.193306 0.202398 0.189161 0.191363 0.179557 0.185624 0.184049 0.191261 0.240226 0.172274 0.168055 0.229450 0.227828 0.195611 0.329378 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 -0.110789 -0.096297 0.011563 0.022531 0.035795 -0.007159 0.000012 -0.010188 -0.027043 0.061266 0.018987 0.101321 0.00000 2.99719785e-01 8.80527407e-02 -9.72925893e-01 1.29235496e+02 -7.51702014e-01 1.15382740e+02 3.26346676e+00 -1.66564002e-01 1.05445169e+02 -4.5265 0.0005 0.0009 0.0009 5.5503 19.0705 45.4230 63.8482 94.3534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3919 63.8421 94.2876 108.2624 151.8983 200.3316 213.2874 248.9750 267.2462 277.1257 315.8007 316.1383 341.4739 370.8704 392.4819 434.0563 454.2597 487.3628 547.1912 686.2782 752.0924 759.9041 780.3973 798.5513 802.5890 869.2126 891.5574 923.3380 942.1687 947.3049 960.4884 1002.4380 1020.5634 1042.4252 1056.3231 1062.6376 1097.8737 1105.9396 1115.4798 1139.0700 1151.3490 1175.8594 1185.7588 1212.5925 1221.1211 1251.4456 1266.6639 1276.7444 1291.3561 1294.6189 1300.1514 1324.7262 1333.7772 1340.8930 1343.7375 1351.4411 1353.8215 1359.2896 1363.1744 1366.7017 1372.2361 1397.1718 1448.5847 1454.7327 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