Gaussian 09 GINC-KIMIK2072 CBGUSER 000099835 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9290.inp" -scrdir="/scratch/" chk=000099835.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099835 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 24 13 25 12 13 7 8 10 14 7 9 11 15 16 17 9 12 18 13 19 11 20 21 22 23 1.3555 0.9809 1.3555 0.981 1.2221 1.222 1.53 1.5456 1.5416 1.0924 1.5328 1.546 1.5383 1.0925 1.0953 1.0947 1.5413 1.4969 1.0982 1.4994 1.0959 1.5356 1.0964 1.0935 1.0945 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 16 5 5 5 9 9 12 6 6 6 8 8 13 5 5 5 11 11 20 6 6 6 10 10 22 1 1 3 2 2 4 1 2 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 13 13 13 24 25 8 10 14 10 14 14 9 11 15 11 15 15 6 16 17 16 17 17 9 12 18 12 18 18 8 13 19 13 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 8 8 4 9 9 111.9171 111.9315 100.7941 100.8816 115.0476 111.6428 113.8069 113.347 102.6066 101.4428 114.9163 108.3461 115.2955 112.8748 93.4623 113.2309 113.3111 113.1215 113.7903 109.2997 102.8677 112.7773 110.0331 113.1173 110.6367 107.4087 102.7542 110.1662 109.9692 111.9827 114.9406 106.9932 103.1804 110.452 113.5556 109.8343 112.1656 107.6247 102.8833 112.7213 110.8791 112.16 110.0573 108.1049 124.2722 110.6785 125.0492 124.2668 110.6766 125.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 5 5 5 12 12 12 18 18 18 5 5 9 9 18 18 6 6 8 8 19 19 5 5 5 20 20 20 21 21 21 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 3 8 4 9 6 16 17 6 16 17 6 16 17 9 12 18 9 12 18 9 12 18 11 20 21 11 20 21 11 20 21 5 16 17 5 16 17 5 16 17 8 13 19 8 13 19 8 13 19 10 22 23 10 22 23 10 22 23 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 22 23 6 22 23 6 22 23 -0.0469 179.828 0.1066 179.9824 57.6819 174.6877 -60.1007 -57.0888 59.917 -174.8714 -179.4519 -62.4461 62.7655 -39.7025 -161.8913 78.2084 66.7014 -55.4874 -175.3877 -163.4268 74.3844 -45.5159 36.8211 -80.5184 158.4768 -69.5258 173.1348 52.13 160.3631 43.0237 -77.9811 -55.1267 -172.2242 62.2561 56.8569 -60.2406 174.2397 178.9523 61.8549 -63.6648 31.9992 -87.4723 154.8363 -74.7594 165.769 48.0776 157.6739 38.2023 -79.4891 -35.4749 -156.4902 82.1569 72.0865 -48.9287 -170.2817 -158.9741 80.0106 -41.3423 4.612 122.8122 -114.8226 126.5711 -115.2287 7.1365 -112.8727 5.3274 127.6926 -60.3269 119.5467 -176.5505 3.3232 61.0744 -119.0519 178.6216 -1.5038 64.9259 -115.1995 -61.8627 118.0119 -0.7949 120.603 -119.0055 116.9787 -121.6234 -1.2319 -123.3841 -1.9862 118.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 26874 LenC2= 5035 LenP2D= 17833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00182 0.00354 0.00821 0.01645 0.02183 0.02259 0.02282 0.02641 0.02859 0.03205 0.04089 0.04099 0.04152 0.04424 0.04534 0.04565 0.04918 0.05078 0.05187 0.05338 0.05442 0.05632 0.05757 0.06019 0.06354 0.06831 0.06960 0.07303 0.07398 0.08946 0.09256 0.10137 0.11027 0.11530 0.14422 0.14942 0.16019 0.16782 0.20552 0.23513 0.23968 0.24805 0.25012 0.25609 0.25650 0.26490 0.27110 0.28024 0.29413 0.29720 0.32541 0.33318 0.34052 0.34113 0.34148 0.34176 0.34224 0.34287 0.34525 0.34548 0.34613 0.35164 0.40553 0.51044 0.51210 0.53815 0.81531 0.94324 RFO step: Lambda=-1.71758076D-08. 1 2 0.00020829 0.00000005 0.00000004 0.00000002 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 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 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 2.64878 1.88220 2.65675 1.88151 2.36639 2.36335 2.94110 2.98215 2.94566 2.08106 2.94117 2.94436 2.94275 2.07842 2.08662 2.08733 2.97438 2.85690 2.08467 2.86851 2.09558 2.97562 2.08750 2.08491 2.08652 2.08787 1.90368 1.90637 1.74587 1.77388 2.04198 1.92210 1.95826 1.99849 1.77426 1.77281 2.03172 1.88229 1.97035 2.00739 1.65025 1.96441 1.98643 1.97037 1.98210 1.90210 1.78844 1.98060 1.89120 1.97858 1.94802 1.87607 1.81019 1.97323 1.94398 1.97403 1.90145 1.86164 1.80091 1.91447 1.96989 1.94404 1.96048 1.87469 1.80181 1.95763 1.92603 1.95836 1.94084 1.87971 2.12355 1.93838 2.22076 2.12042 1.94144 2.22105 0.00318 3.11349 -0.02132 3.09670 1.00745 3.05133 -1.05665 -0.96748 1.07640 -3.03158 3.12597 -1.11333 1.06187 -0.67673 -2.81665 1.38432 1.18097 -0.95895 -3.04117 -2.85412 1.28914 -0.79307 0.60842 -1.46486 2.72871 -1.23045 2.97945 0.88984 2.82674 0.75345 -1.33616 -0.97063 -3.00961 1.09699 0.97025 -1.06874 3.03786 -3.11895 1.12526 -1.05133 0.56506 -1.57960 2.60762 -1.29126 2.84727 0.75130 2.75471 0.61005 -1.48592 -0.61537 -2.72723 1.46010 1.24196 -0.86990 -2.96575 -2.82540 1.34593 -0.74992 0.06853 2.21266 -2.00356 2.20982 -1.92924 0.13773 -1.95183 0.19230 2.25927 -1.42745 1.68070 2.82475 -0.35028 0.66340 -2.51164 2.88906 -0.27778 0.83828 -2.32856 -1.25167 1.86468 0.00422 2.11558 -2.06096 2.05684 -2.11498 -0.00834 -2.12242 -0.01106 2.09559 0.00004 0.00000 0.00003 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00001 0.00011 0.00000 -0.00010 -0.00008 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 0.00001 -0.00008 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00010 -0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00009 0.00007 0.00002 -0.00008 0.00006 -0.00005 0.00005 -0.00002 0.00007 -0.00002 -0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00009 0.00012 0.00011 0.00010 0.00013 0.00012 0.00008 0.00011 0.00010 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00005 -0.00008 -0.00007 0.00002 0.00000 0.00012 0.00002 0.00000 0.00011 0.00005 0.00003 0.00014 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00007 0.00006 0.00008 -0.00002 -0.00005 -0.00003 -0.00005 -0.00009 -0.00006 -0.00004 -0.00007 -0.00005 0.00042 0.00053 0.00039 0.00050 0.00038 0.00049 -0.00013 -0.00002 -0.00011 0.00000 -0.00022 -0.00011 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 -0.00013 -0.00013 -0.00013 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00000 0.00006 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00003 0.00003 0.00000 0.00002 0.00006 -0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 0.00001 -0.00006 -0.00001 0.00006 0.00006 -0.00006 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00003 0.00005 -0.00005 -0.00005 -0.00003 -0.00005 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00005 0.00014 0.00004 0.00004 0.00012 0.00004 0.00004 0.00013 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00004 0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00009 0.00001 -0.00003 0.00009 0.00007 0.00002 0.00015 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00007 -0.00005 -0.00003 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 -0.00007 -0.00010 -0.00009 0.00018 0.00016 0.00016 0.00013 0.00013 0.00010 -0.00010 -0.00020 -0.00011 -0.00021 -0.00019 -0.00029 -0.00003 -0.00004 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00003 0.00013 0.00000 0.00011 0.00000 -0.00009 -0.00009 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00016 0.00006 0.00000 0.00012 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00003 0.00006 -0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00007 -0.00007 -0.00001 0.00003 0.00005 -0.00006 0.00000 -0.00010 -0.00003 0.00010 0.00016 -0.00011 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00003 -0.00009 0.00006 0.00004 -0.00010 0.00006 0.00000 0.00008 0.00002 0.00003 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00015 0.00003 -0.00001 0.00012 0.00005 0.00001 0.00014 0.00008 0.00009 0.00011 0.00011 0.00012 0.00014 0.00009 0.00010 0.00012 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00008 -0.00003 -0.00004 -0.00006 0.00004 -0.00003 0.00021 0.00003 -0.00004 0.00020 0.00011 0.00005 0.00029 0.00009 0.00007 0.00012 0.00008 0.00006 0.00010 0.00001 -0.00001 0.00004 -0.00005 -0.00012 -0.00009 -0.00008 -0.00015 -0.00011 -0.00010 -0.00017 -0.00014 0.00061 0.00069 0.00055 0.00063 0.00051 0.00059 -0.00022 -0.00022 -0.00022 -0.00022 -0.00041 -0.00040 -0.00011 -0.00013 -0.00009 -0.00014 -0.00015 -0.00011 -0.00013 -0.00014 -0.00011 2.64891 1.88220 2.65686 1.88152 2.36630 2.36326 2.94115 2.98214 2.94563 2.08105 2.94118 2.94440 2.94278 2.07842 2.08661 2.08733 2.97423 2.85696 2.08467 2.86863 2.09558 2.97565 2.08749 2.08492 2.08653 2.08787 1.90367 1.90639 1.74586 1.77387 2.04198 1.92207 1.95828 1.99851 1.77426 1.77284 2.03179 1.88223 1.97036 2.00736 1.65024 1.96442 1.98640 1.97039 1.98210 1.90211 1.78851 1.98053 1.89120 1.97861 1.94807 1.87601 1.81019 1.97313 1.94395 1.97414 1.90161 1.86154 1.80092 1.91445 1.96989 1.94404 1.96050 1.87468 1.80181 1.95761 1.92600 1.95840 1.94087 1.87970 2.12359 1.93829 2.22082 2.12047 1.94134 2.22110 0.00319 3.11357 -0.02130 3.09673 1.00739 3.05129 -1.05670 -0.96751 1.07640 -3.03159 3.12593 -1.11335 1.06184 -0.67667 -2.81663 1.38447 1.18100 -0.95896 -3.04105 -2.85408 1.28915 -0.79293 0.60851 -1.46477 2.72882 -1.23034 2.97957 0.88998 2.82683 0.75355 -1.33604 -0.97062 -3.00961 1.09696 0.97020 -1.06879 3.03778 -3.11897 1.12522 -1.05139 0.56510 -1.57963 2.60783 -1.29123 2.84723 0.75150 2.75482 0.61010 -1.48563 -0.61528 -2.72716 1.46021 1.24204 -0.86985 -2.96565 -2.82538 1.34592 -0.74989 0.06848 2.21254 -2.00364 2.20974 -1.92939 0.13761 -1.95193 0.19213 2.25913 -1.42684 1.68139 2.82530 -0.34965 0.66391 -2.51105 2.88884 -0.27800 0.83806 -2.32877 -1.25207 1.86427 0.00410 2.11545 -2.06105 2.05670 -2.11513 -0.00845 -2.12255 -0.01120 2.09549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001094 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 24 13 25 12 13 7 8 10 14 7 9 11 15 16 17 9 12 18 13 19 11 20 21 22 23 1.4017 0.996 1.4059 0.9957 1.2522 1.2506 1.5564 1.5781 1.5588 1.1012 1.5564 1.5581 1.5572 1.0999 1.1042 1.1046 1.574 1.5118 1.1032 1.518 1.1089 1.5746 1.1047 1.1033 1.1041 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 16 5 5 5 9 9 12 6 6 6 8 8 13 5 5 5 11 11 20 6 6 6 10 10 22 1 1 3 2 2 4 1 2 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 13 13 13 24 25 8 10 14 10 14 14 9 11 15 11 15 15 6 16 17 16 17 17 9 12 18 12 18 18 8 13 19 13 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 8 8 4 9 9 109.0729 109.2272 100.031 101.636 116.9966 110.1284 112.2 114.5049 101.6578 101.5745 116.4092 107.8474 112.893 115.0149 94.5523 112.5527 113.814 112.8938 113.5662 108.9822 102.4702 113.4801 108.358 113.3645 111.6131 107.4911 103.7163 113.0578 111.3819 113.1038 108.945 106.6643 103.1844 109.6912 112.8662 111.3854 112.3274 107.4116 103.2364 112.1639 110.3535 112.206 111.2018 107.6995 121.6707 111.0611 127.2403 121.4913 111.2361 127.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 5 5 5 12 12 12 18 18 18 5 5 9 9 18 18 6 6 8 8 19 19 5 5 5 20 20 20 21 21 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 3 8 4 9 6 16 17 6 16 17 6 16 17 9 12 18 9 12 18 9 12 18 11 20 21 11 20 21 11 20 21 5 16 17 5 16 17 5 16 17 8 13 19 8 13 19 8 13 19 10 22 23 10 22 23 10 22 23 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 22 23 6 22 23 6 22 0.1824 178.3901 -1.2217 177.4281 57.7225 174.8284 -60.5417 -55.4327 61.6732 -173.697 179.1048 -63.7893 60.8406 -38.7736 -161.382 79.3159 67.6644 -54.944 -174.2461 -163.5293 73.8623 -45.4398 34.8602 -83.9304 156.3437 -70.4995 170.7099 50.984 161.9601 43.1695 -76.5564 -55.613 -172.4381 62.8527 55.591 -61.2341 174.0567 -178.7024 64.4725 -60.2368 32.3754 -90.5046 149.4053 -73.9837 163.1363 43.0462 157.8331 34.9531 -85.137 -35.2583 -156.2589 83.6575 71.159 -49.8416 -169.9252 -161.8833 77.116 -42.9675 3.9265 126.7762 -114.7953 126.6131 -110.5372 7.8912 -111.8317 11.018 129.4465 -81.7868 96.2971 161.8465 -20.0697 38.0099 -143.9062 165.5312 -15.9153 48.0299 -133.4166 -71.7154 106.8381 0.2416 121.2137 -118.0844 117.8484 -121.1796 -0.4776 -121.6055 -0.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579950 0.000000 2.279597 3.630696 0.000000 5.716633 2.279462 5.018295 0.000000 2.911196 4.300244 3.501654 4.129031 0.000000 4.562955 3.701244 3.990448 2.771348 2.230144 0.000000 4.328547 4.249352 4.546405 3.271726 1.530004 1.532767 0.000000 2.347628 2.939841 2.415659 3.461128 1.545563 2.412047 2.369685 0.000000 3.723865 2.349642 2.835598 2.417879 2.413614 1.545998 2.402886 1.541337 0.000000 3.474228 5.175552 3.583844 4.963681 1.541593 2.403647 2.368112 2.553975 2.940521 0.000000 4.529316 4.838970 3.909058 4.263255 2.411216 1.538266 2.377218 2.976043 2.500689 1.535553 0.000000 1.355524 3.536570 1.222065 4.682708 2.533976 3.570085 3.731356 1.496942 2.535412 2.995494 3.642597 0.000000 4.666845 1.355517 3.830469 1.221982 3.529960 2.497296 3.127361 2.520716 1.499373 4.347968 3.818932 3.563438 0.000000 2.821936 5.000516 4.081355 4.922787 1.092425 3.270484 2.224762 2.223787 3.400531 2.214655 3.386739 2.957357 4.360880 0.000000 5.619305 3.989628 4.867998 2.524772 3.269352 1.092451 2.225694 3.394029 2.242068 3.373566 2.205941 4.567414 2.677867 4.259352 0.000000 5.110197 5.312605 5.450248 4.094480 2.205130 2.206253 1.095299 3.380861 3.404979 2.617932 2.631386 4.638289 4.130687 2.636153 2.631778 0.000000 4.639358 3.942797 4.981726 2.813905 2.205640 2.213918 1.094694 2.620774 2.686426 3.378718 3.387909 4.099998 2.879831 2.638853 2.651740 1.786227 0.000000 2.594251 2.698680 3.082952 3.361279 2.181231 3.112256 2.750679 1.098221 2.185175 3.502414 3.953595 2.104907 2.518372 2.490149 3.955906 3.777706 2.555471 0.000000 3.957755 2.595234 2.422457 3.072771 3.166436 2.179063 3.342370 2.236350 1.095895 3.263079 2.639035 2.623377 2.099895 4.172914 2.713543 4.248277 3.757095 3.001187 0.000000 4.203039 6.178157 4.610893 5.747951 2.181717 3.127403 2.775628 3.503353 3.938021 1.096431 2.168547 3.967164 5.272644 2.472497 3.957708 2.586849 3.798700 4.333081 4.318713 0.000000 3.029661 5.407503 3.033871 5.604876 2.218044 3.192901 3.347506 2.792167 3.327104 1.093530 2.195629 2.641985 4.803499 2.721688 4.179779 3.701234 4.280100 3.795029 3.373300 1.767491 0.000000 4.688568 4.870514 3.572607 4.606495 3.181069 2.205639 3.344911 3.347841 2.686414 2.196310 1.094515 3.660946 4.021461 4.173377 2.715007 3.713191 4.274280 4.397286 2.355844 2.927796 2.361231 0.000000 5.497711 5.765715 4.984016 4.854374 3.151489 2.183766 2.805610 3.974481 3.463822 2.170980 1.095887 4.703651 4.633727 3.994041 2.460272 2.628454 3.829873 4.885589 3.630459 2.283527 2.911700 1.773251 0.000000 0.980947 5.198196 2.411920 6.535361 3.808292 5.369386 5.252494 3.225278 4.472666 4.132859 5.183507 1.947399 5.425887 3.713979 6.418657 6.009340 5.607235 3.499883 4.517933 4.828135 3.471511 5.188270 6.150890 0.000000 5.429461 0.980977 4.565258 2.412014 5.126624 4.438874 4.917306 3.826968 3.227605 6.079277 5.687884 4.467067 1.947574 5.772884 4.564940 5.945097 4.444189 3.420439 3.498333 7.050044 6.365194 5.748149 6.555209 6.040282 0.000000 1.0426425 0.8185563 0.5654095 -10.03235 -9.92425 -9.91326 -9.90666 -9.89629 -9.88883 -9.88649 -9.88509 -1.04097 -1.03860 -0.95515 -0.95307 -0.82067 -0.71657 -0.68787 -0.64716 -0.62048 -0.58438 -0.54597 -0.50980 -0.48727 -0.47350 -0.47024 -0.43903 -0.42251 -0.41671 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2.566016 3.224637 2.580043 1.517950 4.424337 3.876427 3.592121 0.000000 3.111736 4.922737 3.994222 5.264553 1.101249 3.341540 2.278389 2.239727 3.443062 2.250896 3.451852 2.986367 4.465405 0.000000 5.794254 4.086011 4.889518 2.600331 3.337403 1.099854 2.270422 3.435104 2.229482 3.453233 2.254581 4.616043 2.704876 4.347200 0.000000 5.403712 5.328269 5.398755 4.432602 2.227042 2.231309 1.104190 3.419779 3.425536 2.675241 2.674165 4.698859 4.237835 2.695925 2.695888 0.000000 4.774055 3.908626 5.055352 3.202540 2.242894 2.239889 1.104566 2.660296 2.700552 3.433130 3.429742 4.157282 2.987615 2.697960 2.681683 1.797983 0.000000 2.481542 2.587211 3.249943 3.634863 2.191782 3.165276 2.770411 1.103160 2.230131 3.514084 3.993281 2.122508 2.612597 2.474057 3.999194 3.800522 2.585229 0.000000 3.926316 2.733525 2.437762 3.075079 3.162978 2.217482 3.359119 2.200107 1.108931 3.234657 2.641628 2.561516 2.121160 4.158484 2.762019 4.278038 3.786121 2.999343 0.000000 4.621087 6.207789 4.344120 6.033555 2.193274 3.203139 2.847761 3.527006 3.983560 1.104655 2.228958 3.985153 5.380430 2.503400 4.080332 2.679057 3.878495 4.346386 4.311215 0.000000 3.429199 5.394738 2.685640 5.756802 2.232393 3.238050 3.390059 2.781378 3.339340 1.103288 2.239795 2.627999 4.838081 2.745598 4.246849 3.764591 4.326035 3.779995 3.304670 1.779576 0.000000 4.996843 4.986164 3.404525 4.633567 3.235270 2.222929 3.383921 3.385678 2.701492 2.238919 1.104138 3.706945 4.044409 4.242410 2.744543 3.763011 4.316843 4.440631 2.350943 2.987721 2.411091 0.000000 5.870395 5.874856 4.820076 5.003719 3.203757 2.200571 2.851056 4.024407 3.485633 2.226776 1.104853 4.763259 4.703852 4.078179 2.519355 2.683763 3.880862 4.935838 3.651363 2.377023 2.980626 1.783700 0.000000 0.996020 4.875321 2.387861 6.585320 4.044772 5.546477 5.447612 3.269013 4.521443 4.449102 5.453630 1.967015 5.351598 3.956211 6.561351 6.269648 5.736987 3.438376 4.454223 5.177244 3.798838 5.439332 6.466801 0.000000 5.095134 0.995654 4.895696 2.390502 5.155307 4.521682 4.952541 3.819416 3.279954 6.126118 5.772631 4.444900 1.972255 5.763753 4.636596 5.995023 4.460187 3.401697 3.601917 7.112784 6.373505 5.835282 6.656028 5.737403 0.000000 0.9817747 0.7952994 0.5448577 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 26874 LenC2= 5031 LenP2D= 17726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.914256851886 -650.024743133412 -0.110486281526 -650.122865000650 -0.098121867238 -649.363204704581 0.759660296070 -650.181240007042 -0.818035302461 -650.255827154156 -0.074587147114 -650.260533665571 -0.004706511415 -650.260616272765 -0.000082607194 -650.260625106810 -0.000008834045 -650.260882509824 -0.000257403013 -650.260881868238 0.000000641586 -650.260883002440 -0.000001134202 -650.260883159473 -0.000000157034 -650.260883174272 -0.000000014799 -650.260883174586 -0.000000000314 -650.260883174685 -0.000000000099 -650.260883174674 0.000000000011 -650.260883174684 -0.000000000010 -650.260883175 18 6.482176351868e+02 -3.261548388181e+03 1.093513392710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12031507e-01 6.84336996e-02 4.79084149e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017913649 -0.000218246 0.024986047 0.008245328 0.029747671 -0.001124524 0.007282712 0.019710880 -0.041473107 -0.042859769 -0.016935907 0.013187080 0.010588723 -0.008122459 0.017415983 -0.010349372 -0.010299744 -0.008879924 -0.004745254 -0.001238779 0.005482422 0.006005728 0.003036981 -0.001970662 -0.012635135 -0.015346582 -0.005722418 0.011620041 0.002997532 0.001209866 -0.004264205 -0.002970778 -0.008666532 -0.021378091 -0.013518962 0.013961024 0.027954103 -0.007286931 -0.010583079 0.004258653 0.003411116 0.004212508 -0.006010877 0.002911637 -0.002104414 0.000537151 -0.005166914 0.001272154 -0.004771661 0.000834757 0.003520967 0.000472430 0.000724964 0.005703811 0.007646492 0.006833121 -0.002564258 0.004683382 -0.001953057 0.004403908 0.006421826 0.003935117 -0.001297386 -0.000906623 0.001795497 -0.006356142 -0.002984475 -0.005013015 -0.002916286 0.008247351 0.007183823 -0.005067345 -0.010972106 0.004948275 0.003370309 0.042859769 0.011826676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.275597521332 -650.275624855195 -0.000027333863 -650.275624929155 -0.000000073960 -650.275624954605 -0.000000025450 -650.275625090163 -0.000000135558 -650.275625093859 -0.000000003696 -650.275625093941 -0.000000000082 -650.275625093963 -0.000000000022 -650.275625093969 -0.000000000006 -650.275625094 9 6.472712404399e+02 -3.227791161289e+03 1.077196185366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815823 -18.814195 -18.772558 -18.771502 -10.041452 -10.040640 -9.931667 -9.927455 -9.919457 -9.908951 -9.899401 -9.896433 -9.894999 -1.021955 -1.019943 -0.941185 -0.939825 -0.810926 -0.709660 -0.685150 -0.643291 -0.616281 -0.571900 -0.538604 -0.507280 -0.487332 -0.471417 -0.466586 -0.434140 -0.426110 -0.418884 -0.405602 -0.392892 -0.385216 -0.371592 -0.351366 -0.342197 -0.332876 -0.324928 -0.312898 -0.306077 -0.304532 -0.292342 -0.284464 -0.281466 -0.278819 -0.271815 -0.238167 -0.235368 -0.064106 -0.050537 0.032249 0.034374 0.071428 0.088469 0.096340 0.104030 0.115711 0.122959 0.130307 0.132235 0.137261 0.148290 0.156058 0.163554 0.170055 0.183663 0.191076 0.203460 0.213585 0.226983 0.233752 0.244588 0.252855 0.259552 0.261943 0.276984 0.286592 0.303335 0.318228 0.327227 0.337164 0.354404 0.370330 0.385491 0.387457 0.399963 0.414462 0.426829 0.434492 0.438170 0.445968 0.454105 0.464865 0.476552 0.494190 0.496180 0.508716 0.514745 0.536024 0.558534 0.571913 0.584136 0.610887 0.642155 0.664917 0.684707 0.716940 0.729992 0.743615 0.760263 0.790237 0.811446 0.826845 0.834783 0.845563 0.880127 0.884684 0.940315 0.969053 0.996697 1.021521 1.031014 1.062594 1.074914 1.099571 1.107666 1.124936 1.154057 1.194581 1.222841 1.232348 1.239740 1.305280 1.381347 1.469095 1.481286 1.580230 1.611393 1.706735 1.728059 22.367850 22.436197 22.524586 22.604532 22.621941 22.646458 22.664893 22.674124 22.680363 41.450221 41.461997 41.532648 41.541742 29.115932 29.116088 29.116961 29.116977 15.956634 15.956807 15.956208 15.955911 15.958612 15.958248 15.956728 15.957861 15.957908 2.505052 2.513407 2.854720 2.857904 1.302356 1.482898 1.537870 1.413750 1.685944 1.812229 1.637055 1.433802 1.496637 1.159692 1.218413 1.140687 2.112042 2.324046 1.780942 1.649967 1.529410 1.392113 1.557021 2.137240 1.895137 1.394363 1.279747 1.393208 1.369350 1.384275 1.622891 2.180740 2.163261 1.530776 2.393675 2.412125 2.269348 2.341290 1.550461 1.570749 1.289577 1.269914 1.281258 1.267063 1.308812 1.462042 1.250029 1.560671 1.592695 2.077150 1.544063 1.814902 1.526725 1.756662 1.227128 1.418572 1.785875 1.357130 1.810794 1.671154 1.550558 1.592415 1.469350 1.500746 1.447449 1.307160 1.510257 1.908061 2.196153 1.666803 1.713773 2.027307 1.626997 1.813882 1.955334 2.408366 2.228038 2.732692 2.197057 2.118018 2.144944 2.304044 2.653477 2.912151 2.132433 2.165901 1.828752 2.120598 1.809088 2.438793 2.394514 1.897599 2.298042 2.503533 2.395335 2.440707 2.488309 2.734133 2.758642 2.694038 2.571383 2.840519 2.796503 2.823201 3.037415 2.961023 3.020888 2.980171 2.820942 3.058826 3.042139 2.900924 2.910309 2.926681 2.780608 2.788946 2.825400 2.812187 2.704275 2.802143 2.827201 3.030119 3.008966 2.930632 4.874777 4.843371 5.219661 5.206468 57.411517 57.400499 57.413966 57.415555 57.410878 57.407559 57.378095 57.381668 57.368292 105.854037 105.853051 105.842017 105.840601 6.472712404399D+02 PT1914.500S 2017-06-27T20:47:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.396580 -0.392408 -0.210134 -0.206698 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13238 0.85935 0.95537 0.89084 1.09532 1.16657 1.18031 0.32073 0.40185 0.40831 1.13237 0.85937 0.95381 0.89087 1.15493 1.03940 1.24887 0.37267 0.26932 0.49673 1.13254 0.85915 0.97666 0.85386 1.19462 1.11681 1.06398 0.41436 0.39963 0.22663 1.13254 0.85915 0.97810 0.85103 1.09195 1.25008 1.03243 0.23267 0.42058 0.37534 1.17441 0.81406 0.72688 0.59589 0.87726 0.81211 0.89768 0.09026 -0.00195 0.17888 1.17437 0.81410 0.72477 0.59977 0.91912 0.83398 0.85034 0.20161 0.05095 0.02387 1.17433 0.81415 0.72377 0.64296 0.86027 0.91296 0.87689 0.12897 0.25812 0.12350 1.17431 0.81401 0.72545 0.62475 0.84779 0.88227 0.90288 0.05857 0.04613 0.13589 1.17429 0.81401 0.72239 0.63069 0.83997 0.88665 0.91379 0.03352 0.04874 0.14626 1.17431 0.81422 0.72138 0.64541 0.88794 0.91058 0.85374 0.14936 0.21305 0.10247 1.17432 0.81421 0.72289 0.63967 0.83440 0.91799 0.89551 0.07400 0.24144 0.16502 1.17469 0.81381 0.81177 0.25458 0.81577 0.77207 0.82949 0.14317 0.16945 0.07764 1.17471 0.81381 0.81130 0.25225 0.91499 0.78888 0.71008 0.12458 0.10258 0.19380 0.51729 0.22308 0.51492 0.20705 0.51435 0.25272 0.51498 0.24222 0.51108 0.18651 0.50420 0.19823 0.51564 0.25740 0.51550 0.25064 0.51503 0.25838 0.51577 0.25510 0.47321 0.14834 0.47268 0.14621 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.411035 -0.418331 -0.238237 -0.223881 -0.165466 -0.192887 -0.515923 -0.212042 -0.210311 -0.472477 -0.479458 0.137567 0.113013 0.259637 0.278028 0.232928 0.242798 0.302401 0.297571 0.226951 0.233866 0.226596 0.229134 0.378448 0.381109 0.00000 5.44835584e-01 -2.66092023e-02 5.59235892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3848 -0.0676 1.4214 1.9857 -78.3106 -69.0636 -79.2457 -3.8537 1.2924 2.5880 -2.7706 6.4763 -3.7057 -3.8537 1.2924 2.5880 43.5432 25.8224 4.6102 -6.4183 42.3784 9.1734 -15.4235 -3.0852 7.3334 -0.5635 -1311.1185 -996.5264 -377.4898 14.2662 4.2964 -0.7252 -11.5565 4.5480 -25.4286 -273.4906 -293.6166 -259.0544 13.1096 1.6823 -18.1691 0 -650.2756251 5.397E-9 2.378E-5 -2.0598866,4.8150056,-2.755119,-2.8651157,0.9608839,1.9241071 C01 [X(C9H12O4)] 0.5448356 -0.0266092 0.5592359 @ 0.000007038 0.000015095 0.000046822 0.000010302 0.000022379 -0.000011364 -0.000003753 -0.000001022 0.000050396 0.000044633 0.000015638 -0.000023147 0.000021413 0.000007805 0.000005821 -0.000011713 -0.000015003 0.000008437 -0.000020771 -0.000010825 -0.000001476 -0.000053542 -0.000024841 -0.000013484 0.000085868 0.000019369 0.000007722 0.000006144 0.000007495 0.000019142 0.000017992 -0.000000451 -0.000010359 0.000006404 -0.000002193 -0.000066128 -0.000099676 -0.000050561 -0.000019559 -0.000013853 0.000000453 0.000010737 0.000008273 -0.000001040 -0.000018544 -0.000003504 0.000000526 -0.000002760 -0.000011056 0.000000696 -0.000006938 -0.000005650 0.000002363 0.000003406 -0.000002808 -0.000000889 -0.000008336 0.000001210 0.000003334 0.000014859 0.000007599 0.000004070 0.000014833 0.000015059 0.000002423 -0.000002190 0.000008563 0.000001161 -0.000000221 -0.000006682 0.000005402 0.000019385 -0.000007489 -0.000001384 -0.000017055 172.09389999999996 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000099835 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10032.inp" -scrdir="/scratch/" chk=000099835-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 000099835 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000368 0.000114 0.043349 0.013122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.335416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.0481265864 154 360 154 49 49 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 25 25 25 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215822 0.000000 2.318602 3.938982 0.000000 5.797654 2.318949 5.224224 0.000000 3.202689 4.278563 3.435976 4.429049 0.000000 4.777446 3.790324 3.996415 2.937076 2.286736 0.000000 4.553073 4.247506 4.536408 3.596338 1.556363 1.556399 0.000000 2.402763 2.875890 2.478907 3.665433 1.578085 2.463337 2.401711 0.000000 3.789289 2.413850 2.958010 2.483302 2.457732 1.558088 2.414547 1.573976 0.000000 3.863486 5.197178 3.347458 5.184812 1.558777 2.455064 2.414678 2.571605 2.969557 0.000000 4.858144 4.930980 3.755466 4.395034 2.455388 1.557236 2.412457 3.014260 2.517909 1.574631 0.000000 1.401672 3.471169 1.252241 4.805104 2.583996 3.631765 3.782760 1.511808 2.578822 3.019062 3.690593 0.000000 4.594930 1.405890 4.034438 1.250633 3.633400 2.566016 3.224636 2.580043 1.517951 4.424337 3.876428 3.592122 0.000000 3.111737 4.922737 3.994221 5.264552 1.101249 3.341539 2.278389 2.239726 3.443062 2.250895 3.451851 2.986368 4.465405 0.000000 5.794254 4.086011 4.889519 2.600331 3.337404 1.099855 2.270421 3.435103 2.229483 3.453233 2.254581 4.616044 2.704876 4.347200 0.000000 5.403712 5.328269 5.398755 4.432602 2.227042 2.231309 1.104190 3.419778 3.425536 2.675241 2.674165 4.698859 4.237835 2.695925 2.695888 0.000000 4.774054 3.908626 5.055352 3.202540 2.242893 2.239888 1.104565 2.660296 2.700552 3.433129 3.429742 4.157282 2.987615 2.697960 2.681682 1.797983 0.000000 2.481543 2.587211 3.249943 3.634862 2.191783 3.165276 2.770411 1.103161 2.230131 3.514085 3.993282 2.122509 2.612597 2.474057 3.999194 3.800522 2.585228 0.000000 3.926316 2.733525 2.437763 3.075078 3.162978 2.217482 3.359118 2.200107 1.108930 3.234657 2.641628 2.561516 2.121161 4.158484 2.762019 4.278039 3.786120 2.999343 0.000000 4.621087 6.207789 4.344120 6.033555 2.193274 3.203139 2.847761 3.527005 3.983560 1.104655 2.228958 3.985153 5.380430 2.503399 4.080332 2.679056 3.878495 4.346386 4.311215 0.000000 3.429199 5.394739 2.685641 5.756802 2.232392 3.238050 3.390058 2.781378 3.339339 1.103288 2.239794 2.628000 4.838081 2.745597 4.246848 3.764590 4.326034 3.779995 3.304670 1.779576 0.000000 4.996843 4.986164 3.404525 4.633567 3.235270 2.222929 3.383921 3.385677 2.701492 2.238919 1.104138 3.706945 4.044409 4.242409 2.744543 3.763012 4.316842 4.440632 2.350943 2.987721 2.411091 0.000000 5.870395 5.874856 4.820076 5.003719 3.203756 2.200571 2.851055 4.024407 3.485633 2.226775 1.104853 4.763259 4.703852 4.078179 2.519355 2.683763 3.880861 4.935839 3.651363 2.377023 2.980626 1.783700 0.000000 0.996020 4.875321 2.387861 6.585319 4.044772 5.546476 5.447612 3.269014 4.521443 4.449102 5.453630 1.967015 5.351598 3.956211 6.561351 6.269648 5.736987 3.438377 4.454224 5.177245 3.798838 5.439332 6.466801 0.000000 5.095134 0.995653 4.895696 2.390501 5.155307 4.521681 4.952540 3.819416 3.279954 6.126117 5.772631 4.444900 1.972254 5.763752 4.636595 5.995023 4.460186 3.401696 3.601916 7.112783 6.373504 5.835281 6.656028 5.737403 0.000000 C9H12O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,5,6,8,9,12,13,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,11.1,13.1/rA:25OOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6s10;s1s3s8;s2s4s9;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9817746 0.7952994 0.5448577 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= 26874 LenC2= 5031 LenP2D= 17726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.940632443138 -650.040693582552 -0.100061139414 -650.103890077586 -0.063196495034 -649.468702164999 0.635187912587 -650.221748882401 -0.753046717402 -650.264244622362 -0.042495739962 -650.275191459328 -0.010946836965 -650.275396762059 -0.000205302731 -650.275407013191 -0.000010251132 -650.275606604725 -0.000199591534 -650.275605824528 0.000000780197 -650.275607082630 -0.000001258102 -650.275607182369 -0.000000099738 -650.275607206713 -0.000000024345 -650.275607207341 -0.000000000628 -650.275607207414 -0.000000000072 -650.275607207441 -0.000000000027 -650.275607207442 -0.000000000002 -650.275607207 18 6.472712718977e+02 -3.227791136016e+03 1.077196130324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097364. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.12D+02 2.84D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 7.28D+01 2.09D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 1.88D-01 6.12D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.48D-04 1.25D-03. 51 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.27D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.52D-12 9.70D-08. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 5.45D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.153 -4.589 106.010 1.170 1.646 87.330 177.194 -22.346 171.363 2.935 3.023 170.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.100S 2017-06-27T20:52:15.000+02:00 -18.81582 -18.81420 -18.77256 -18.77150 -10.04145 -10.04065 -9.93166 -9.92747 -9.91944 -9.90896 -9.89941 -9.89643 -9.89500 -1.02195 -1.01995 -0.94118 -0.93983 -0.81092 -0.70966 -0.68515 -0.64329 -0.61628 -0.57190 -0.53861 -0.50728 -0.48733 -0.47142 -0.46658 -0.43414 -0.42611 -0.41888 -0.40560 -0.39289 -0.38521 -0.37159 -0.35137 -0.34220 -0.33288 -0.32493 -0.31290 -0.30608 -0.30453 -0.29234 -0.28446 -0.28147 -0.27882 -0.27182 -0.23817 -0.23537 -0.06410 -0.05054 0.03225 0.03438 0.07142 0.08846 0.09634 0.10403 0.11571 0.12295 0.13030 0.13223 0.13727 0.14829 0.15604 0.16355 0.17006 0.18366 0.19108 0.20345 0.21358 0.22699 0.23374 0.24458 0.25285 0.25954 0.26195 0.27698 0.28658 0.30333 0.31822 0.32721 0.33717 0.35439 0.37029 0.38552 0.38747 0.39996 0.41447 0.42683 0.43448 0.43817 0.44597 0.45412 0.46487 0.47655 0.49417 0.49618 0.50873 0.51473 0.53601 0.55853 0.57191 0.58413 0.61089 0.64215 0.66491 0.68471 0.71696 0.73000 0.74363 0.76026 0.79024 0.81145 0.82684 0.83478 0.84557 0.88013 0.88469 0.94031 0.96904 0.99671 1.02151 1.03100 1.06259 1.07490 1.09956 1.10766 1.12493 1.15406 1.19457 1.22285 1.23235 1.23974 1.30528 1.38137 1.46909 1.48129 1.58022 1.61140 1.70673 1.72807 22.36785 22.43620 22.52459 22.60454 22.62194 22.64645 22.66490 22.67412 22.68036 41.45022 41.46200 41.53265 41.54174 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.411058 -0.418315 -0.238254 -0.223844 -0.165247 -0.192540 -0.516130 -0.211880 -0.210937 -0.472456 -0.479612 0.137636 0.113063 0.259606 0.278025 0.232953 0.242804 0.302358 0.297695 0.226932 0.233850 0.226637 0.229151 0.378439 0.381125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.032618 -0.037191 -0.238254 -0.223844 0.094359 0.085485 -0.040373 0.090478 0.086758 -0.011674 -0.023825 0.137636 0.113063 0.00000 5.42519116e-01 -2.63281168e-02 -5.61480802e-01 1.08152758e+02 -4.58945483e+00 1.06010149e+02 1.17025238e+00 1.64606514e+00 8.73296274e+01 -15.6985 -11.9041 0.0002 0.0003 0.0005 17.8652 26.0392 45.5658 63.0138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7325 45.3973 62.9737 125.4859 149.0723 190.9399 252.0318 323.3368 333.7260 371.0970 425.1155 467.5888 532.6366 562.9169 581.7072 612.6313 621.3531 673.3306 681.9392 749.4544 776.6685 807.5853 845.0182 869.6294 890.0590 907.9068 928.9551 956.8413 961.9309 966.8954 985.6815 1022.1713 1048.4892 1054.2857 1070.8133 1084.7474 1121.1042 1139.1791 1163.1633 1177.5519 1204.4238 1221.7324 1235.1831 1245.4758 1260.9687 1266.9967 1285.1836 1296.7894 1302.3701 1305.1357 1330.0074 1371.9718 1473.6870 1475.0636 1493.4791 1654.6870 1655.4419 2992.2050 3005.1578 3012.7558 3019.4803 3051.2438 3060.7769 3079.0514 3080.7349 3085.7231 3096.7865 3509.5043 3514.8666 11.1435 6.6975 5.3262 4.9940 4.8234 4.6088 2.7213 3.5552 6.7179 4.0984 2.3937 2.6202 2.7821 3.2056 2.1621 2.1375 1.8476 2.8768 3.2315 3.4919 5.2117 1.4106 2.9971 3.6059 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