Gaussian 09 GINC-KIMIK2131 CBGUSER 000079743 EM64L-G09RevD.01 12-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 156.09449999999998 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1640.inp" -scrdir="/scratch/" chk=000079743.chk nprocshared=8 mem=31GB #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 000079743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 11 12 5 6 9 10 7 13 14 8 15 16 8 17 18 19 20 11 21 22 12 23 24 1.3537 1.3536 1.2307 1.2304 1.5362 1.5381 1.5236 1.5163 1.5258 1.095 1.0978 1.5275 1.0977 1.0946 1.5279 1.0961 1.0946 1.0949 1.0959 1.5011 1.097 1.096 1.4991 1.0968 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 9 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 2 1 1 3 1 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 12 12 12 12 6 9 10 9 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 9 9 3 10 10 124.0368 101.2597 111.4254 111.5951 112.9519 113.2668 106.4565 104.99 113.2024 110.4647 111.749 109.0228 107.3832 105.1405 110.3763 113.7553 108.8788 111.406 107.2346 106.0393 110.4697 111.3441 109.8852 111.8243 107.3114 106.2265 111.1082 110.5924 111.7101 109.9515 107.29 112.3632 110.8488 110.9619 107.164 107.7414 107.5438 111.8254 110.2336 111.247 108.0616 107.7116 107.5984 120.5614 118.9754 120.4252 120.6842 118.6404 120.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 21 21 22 22 4 4 23 23 24 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 2 9 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 1 2 1 2 1 2 1 3 1 3 1 3 177.4134 -0.3535 -179.2606 -2.0411 -39.0368 -161.1861 78.3555 81.3113 -40.8379 -161.2964 -159.8323 78.0185 -42.44 38.0788 -79.1844 160.2321 -81.1823 161.5545 40.971 157.6887 40.4254 -80.158 175.994 56.1162 -63.3108 -70.8047 169.3175 49.8905 54.1123 -65.7654 174.8075 -178.1117 61.6524 -57.6254 68.3861 -51.8498 -171.1276 -56.3378 -176.5736 64.1485 25.5317 -93.4861 147.3783 148.6205 29.6028 -89.5328 -92.8388 148.1434 29.0078 -23.0782 -144.7675 96.1957 95.1993 -26.4901 -145.5269 -146.7413 91.5694 -27.4674 -1.4821 119.822 -121.1746 117.9198 -120.776 -1.7727 -123.021 -1.7169 117.2864 -27.4821 154.7479 94.5138 -83.2563 -150.0151 32.2148 32.2175 -150.5609 153.7153 -29.0632 -90.3093 86.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4480 LenP2D= 16048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00436 0.00537 0.00807 0.01253 0.02028 0.02325 0.02555 0.02848 0.03871 0.04148 0.04443 0.04499 0.04822 0.04944 0.05079 0.05210 0.05456 0.05593 0.05634 0.05658 0.06244 0.07145 0.07207 0.07278 0.07553 0.08496 0.08835 0.09256 0.09762 0.09879 0.10194 0.11398 0.12126 0.12694 0.17792 0.17969 0.19552 0.20787 0.23957 0.24917 0.26885 0.27276 0.27934 0.28350 0.29014 0.29951 0.30379 0.31126 0.31321 0.33848 0.33945 0.33975 0.34034 0.34089 0.34119 0.34129 0.34253 0.34257 0.34286 0.34391 0.34583 0.35096 0.53112 0.90918 0.92205 RFO step: Lambda=-7.91553183D-08. 1 2 3 0.00172592 0.00000212 0.00000000 0.00000166 0.00000043 0.00000043 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 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 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 2.72721 2.72854 2.33706 2.33639 2.93771 2.94645 2.93055 2.91819 2.94082 2.09005 2.09329 2.94357 2.09244 2.08931 2.96365 2.08864 2.08588 2.08566 2.08795 2.87273 2.09755 2.08337 2.87438 2.08594 2.09819 2.16851 1.77580 1.93062 1.95978 1.94166 1.97781 1.87829 1.83756 1.96530 1.89715 1.96999 1.92163 1.87165 1.83579 1.89579 1.97662 1.92210 1.96597 1.86713 1.84527 1.93294 1.94106 1.92972 1.95487 1.86144 1.84739 1.93802 1.93343 1.95395 1.93111 1.86138 1.97937 1.91430 1.95790 1.87448 1.86836 1.86393 1.98838 1.95033 1.91814 1.86903 1.86995 1.86189 2.04564 2.03786 2.19956 2.04497 2.04076 2.19736 -3.12242 0.03473 -3.13885 -0.01115 -0.67705 -2.83048 1.38149 1.38726 -0.76617 -2.83739 -2.79728 1.33248 -0.73874 0.66994 -1.38754 2.82401 -1.38644 2.83926 0.76762 2.77762 0.72013 -1.35150 3.12625 1.03078 -1.03751 -1.19672 2.99100 0.92271 0.97953 -1.11594 3.09896 -3.08688 1.07509 -0.98841 1.19618 -0.92504 -2.98855 -0.95815 -3.07937 1.14031 0.43002 -1.66082 2.55573 2.58046 0.48962 -1.57702 -1.61194 2.58041 0.51377 -0.41275 -2.53694 1.68129 1.62686 -0.49733 -2.56228 -2.57360 1.58539 -0.47956 -0.00951 2.10441 -2.10507 2.08343 -2.08583 -0.01213 -2.12630 -0.01238 2.06132 -0.54036 2.61835 1.57761 -1.54687 -2.70922 0.44949 0.49781 -2.65904 2.66349 -0.49336 -1.62753 1.49881 0.00002 -0.00006 -0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00004 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 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00011 -0.00036 -0.00008 -0.00005 -0.00003 0.00028 0.00011 -0.00040 0.00000 -0.00005 0.00003 -0.00019 0.00005 -0.00008 0.00026 -0.00006 -0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00005 0.00015 0.00003 0.00002 0.00036 -0.00005 -0.00014 0.00012 -0.00024 0.00023 0.00005 0.00019 0.00009 -0.00022 0.00019 -0.00033 0.00004 -0.00011 -0.00034 0.00009 -0.00023 0.00035 0.00020 0.00002 0.00015 -0.00015 -0.00001 -0.00018 0.00017 -0.00005 0.00007 -0.00009 -0.00005 -0.00004 0.00015 -0.00042 0.00012 -0.00001 0.00008 0.00020 0.00006 0.00024 0.00009 0.00004 -0.00003 -0.00024 -0.00014 0.00000 -0.00042 0.00042 0.00006 -0.00002 -0.00003 0.00004 -0.00005 0.00149 0.00218 0.00042 0.00000 0.00003 0.00006 -0.00037 -0.00033 0.00011 -0.00032 -0.00028 0.00043 0.00092 0.00084 0.00072 0.00121 0.00113 0.00066 0.00115 0.00107 0.00128 0.00137 0.00122 0.00101 0.00110 0.00095 0.00118 0.00127 0.00112 0.00090 0.00069 0.00078 0.00072 0.00052 0.00061 0.00084 0.00063 0.00072 -0.00108 -0.00116 -0.00137 -0.00072 -0.00080 -0.00101 -0.00076 -0.00084 -0.00105 -0.00111 -0.00106 -0.00123 -0.00168 -0.00163 -0.00180 -0.00135 -0.00130 -0.00147 0.00137 0.00140 0.00153 0.00157 0.00159 0.00172 0.00165 0.00168 0.00181 -0.00150 -0.00160 -0.00155 -0.00165 -0.00135 -0.00145 -0.00248 -0.00172 -0.00222 -0.00146 -0.00251 -0.00175 0.00014 -0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00005 0.00007 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00010 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00008 0.00002 -0.00002 0.00006 -0.00003 0.00004 0.00011 -0.00012 0.00002 -0.00004 0.00009 -0.00005 -0.00004 0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00003 0.00011 -0.00003 -0.00002 -0.00008 -0.00002 -0.00007 0.00013 -0.00002 0.00003 -0.00006 -0.00001 -0.00011 -0.00003 0.00004 0.00007 0.00002 0.00001 0.00013 0.00002 0.00007 -0.00005 -0.00006 -0.00013 0.00004 -0.00012 0.00009 0.00006 0.00010 -0.00016 -0.00035 -0.00049 0.00155 0.00146 0.00029 0.00035 0.00047 0.00033 0.00038 0.00051 0.00038 0.00043 0.00055 0.00041 0.00034 0.00035 0.00040 0.00033 0.00033 0.00032 0.00025 0.00026 0.00045 0.00046 0.00043 0.00041 0.00041 0.00039 0.00044 0.00045 0.00042 0.00049 0.00045 0.00055 0.00062 0.00058 0.00067 0.00053 0.00049 0.00058 -0.00084 -0.00090 -0.00094 -0.00094 -0.00100 -0.00104 -0.00097 -0.00103 -0.00106 -0.00094 -0.00101 -0.00107 -0.00091 -0.00097 -0.00103 -0.00088 -0.00095 -0.00101 0.00109 0.00122 0.00119 0.00124 0.00137 0.00133 0.00115 0.00129 0.00125 -0.00045 -0.00059 -0.00050 -0.00065 -0.00044 -0.00059 -0.00143 -0.00152 -0.00135 -0.00144 -0.00155 -0.00164 0.00004 -0.00038 -0.00009 -0.00003 -0.00005 0.00024 0.00017 -0.00046 0.00007 -0.00004 0.00003 -0.00027 0.00006 -0.00008 0.00019 -0.00006 -0.00002 -0.00002 -0.00002 -0.00009 0.00002 -0.00005 0.00018 0.00006 0.00002 0.00037 -0.00012 -0.00012 0.00010 -0.00018 0.00021 0.00009 0.00030 -0.00003 -0.00021 0.00015 -0.00024 0.00000 -0.00016 -0.00032 0.00007 -0.00016 0.00033 0.00020 0.00006 0.00027 -0.00018 -0.00003 -0.00026 0.00015 -0.00012 0.00021 -0.00011 -0.00002 -0.00010 0.00013 -0.00052 0.00010 0.00003 0.00015 0.00022 0.00007 0.00036 0.00012 0.00011 -0.00008 -0.00030 -0.00027 0.00004 -0.00055 0.00051 0.00012 0.00008 -0.00019 -0.00031 -0.00054 0.00304 0.00364 0.00071 0.00034 0.00050 0.00039 0.00001 0.00017 0.00049 0.00012 0.00028 0.00083 0.00126 0.00118 0.00112 0.00154 0.00147 0.00098 0.00141 0.00133 0.00174 0.00183 0.00166 0.00142 0.00151 0.00134 0.00163 0.00172 0.00155 0.00139 0.00114 0.00133 0.00135 0.00110 0.00128 0.00137 0.00112 0.00131 -0.00192 -0.00207 -0.00231 -0.00166 -0.00180 -0.00205 -0.00173 -0.00187 -0.00212 -0.00205 -0.00206 -0.00229 -0.00259 -0.00261 -0.00284 -0.00223 -0.00225 -0.00248 0.00246 0.00263 0.00272 0.00280 0.00297 0.00306 0.00280 0.00297 0.00306 -0.00195 -0.00219 -0.00205 -0.00230 -0.00179 -0.00204 -0.00390 -0.00324 -0.00357 -0.00291 -0.00406 -0.00339 2.72725 2.72816 2.33697 2.33636 2.93766 2.94669 2.93072 2.91773 2.94088 2.09001 2.09331 2.94330 2.09249 2.08923 2.96384 2.08858 2.08586 2.08563 2.08793 2.87263 2.09757 2.08331 2.87455 2.08600 2.09821 2.16888 1.77568 1.93051 1.95988 1.94148 1.97802 1.87838 1.83787 1.96527 1.89695 1.97014 1.92140 1.87165 1.83563 1.89546 1.97669 1.92194 1.96630 1.86733 1.84532 1.93320 1.94087 1.92969 1.95461 1.86159 1.84727 1.93823 1.93332 1.95393 1.93102 1.86152 1.97884 1.91440 1.95792 1.87463 1.86858 1.86400 1.98874 1.95044 1.91826 1.86895 1.86965 1.86163 2.04568 2.03732 2.20007 2.04509 2.04084 2.19717 -3.12274 0.03419 -3.13582 -0.00751 -0.67634 -2.83014 1.38199 1.38764 -0.76616 -2.83722 -2.79679 1.33259 -0.73846 0.67078 -1.38629 2.82519 -1.38532 2.84080 0.76909 2.77860 0.72153 -1.35017 3.12799 1.03260 -1.03585 -1.19530 2.99250 0.92405 0.98116 -1.11423 3.10050 -3.08548 1.07624 -0.98708 1.19752 -0.92394 -2.98726 -0.95678 -3.07825 1.14162 0.42810 -1.66288 2.55342 2.57880 0.48782 -1.57907 -1.61367 2.57854 0.51165 -0.41480 -2.53901 1.67900 1.62427 -0.49994 -2.56512 -2.57583 1.58315 -0.48203 -0.00705 2.10703 -2.10235 2.08623 -2.08287 -0.00907 -2.12350 -0.00942 2.06438 -0.54231 2.61616 1.57555 -1.54917 -2.71102 0.44745 0.49390 -2.66228 2.65992 -0.49626 -1.63158 1.49542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.008873 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145190e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 11 12 5 6 9 10 7 13 14 8 15 16 8 17 18 19 20 11 21 22 12 23 24 1.4432 1.4439 1.2367 1.2364 1.5546 1.5592 1.5508 1.5442 1.5562 1.106 1.1077 1.5577 1.1073 1.1056 1.5683 1.1053 1.1038 1.1037 1.1049 1.5202 1.11 1.1025 1.5211 1.1038 1.1103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 5 5 5 6 6 9 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 2 1 1 3 1 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 12 12 12 12 6 9 10 9 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 9 9 3 10 10 124.2467 101.7458 110.6166 112.2873 111.2488 113.3202 107.6178 105.2847 112.6034 108.6988 112.8719 110.1014 107.2379 105.183 108.6206 113.2518 110.1284 112.6417 106.9787 105.726 110.749 111.2143 110.5649 112.0059 106.6528 105.8475 111.0406 110.7773 111.9531 110.6447 106.6495 113.4094 109.6815 112.1793 107.3998 107.0494 106.7953 113.9256 111.7455 109.9016 107.0873 107.1404 106.6785 117.2066 116.7609 126.0256 117.1682 116.9268 125.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 21 21 22 22 4 4 23 23 24 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 2 9 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 1 2 1 2 1 2 1 3 1 3 1 -178.9017 1.99 -179.8431 -0.6388 -38.7922 -162.1746 79.1535 79.4839 -43.8985 -162.5704 -160.2723 76.3453 -42.3267 38.385 -79.5004 161.8037 -79.4372 162.6774 43.9815 159.1457 41.2604 -77.4355 179.1209 59.0592 -59.445 -68.5668 171.3714 52.8673 56.123 -63.9388 177.5571 -176.8649 61.5983 -56.6319 68.5359 -53.0008 -171.231 -54.8982 -176.4349 65.3349 24.6383 -95.1577 146.4323 147.8494 28.0534 -90.3566 -92.3572 147.8468 29.4368 -23.6491 -145.3562 96.3308 93.2122 -28.4949 -146.8079 -147.4565 90.8364 -27.4765 -0.545 120.5737 -120.6117 119.3719 -119.5094 -0.6948 -121.8281 -0.7095 118.1052 -30.9603 150.0203 90.3901 -88.6293 -155.2269 25.7537 28.5221 -152.3518 152.6066 -28.2674 -93.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245261 0.000000 2.246306 4.491134 0.000000 2.813549 3.623296 3.596105 0.000000 4.305632 4.873897 4.855125 1.536160 0.000000 3.340710 4.081097 4.009503 1.538087 2.376590 0.000000 5.107954 5.230587 5.935170 2.429085 1.525829 2.443755 0.000000 4.630635 4.793419 5.515101 2.434387 2.439422 1.527499 1.527869 0.000000 2.460610 2.374686 4.075315 1.523608 2.528061 2.552408 3.120811 3.148838 0.000000 2.454516 4.066120 2.374845 1.516329 2.524605 2.550980 3.775722 3.787658 2.435075 0.000000 1.353673 1.230696 3.500678 2.513002 3.871243 3.146554 4.448395 4.079935 1.501130 2.836768 0.000000 1.353590 3.499680 1.230404 2.497338 3.861936 3.110231 4.903441 4.550824 2.844975 1.499086 2.390780 0.000000 4.669826 5.038798 5.325895 2.210054 1.095029 3.362451 2.182994 3.358679 2.689964 2.964887 4.117853 4.304811 0.000000 4.830540 5.754131 4.882010 2.178093 1.097771 2.763462 2.150622 2.949719 3.459191 2.654445 4.658055 4.097715 1.767050 0.000000 3.852779 4.995142 3.897987 2.178604 2.770604 1.097681 2.973436 2.150165 3.476858 2.676488 3.980461 3.277983 3.831096 2.714627 0.000000 2.947462 3.564577 3.885589 2.218194 3.362790 1.094635 3.351442 2.179906 2.733277 3.018822 2.809819 3.042884 4.253432 3.827841 1.764975 0.000000 5.403115 5.081309 6.552291 2.959981 2.167782 3.169621 1.096079 2.162175 3.122843 4.385073 4.501264 5.424572 2.373074 3.013465 3.904503 3.888757 0.000000 6.096577 6.323209 6.695265 3.343548 2.177625 3.222608 1.094590 2.185400 4.186613 4.524622 5.517602 5.753811 2.736009 2.339549 3.463368 4.185176 1.764519 0.000000 5.469172 5.767419 6.098596 3.335230 3.195661 2.176369 2.184199 1.094875 4.213781 4.519746 5.056756 5.272761 4.170795 3.403886 2.325435 2.743609 2.913125 2.340001 0.000000 4.750321 4.424036 6.006929 2.990546 3.189649 2.170691 2.162910 1.095935 3.194260 4.424404 3.979725 4.973673 3.929156 3.900468 3.005415 2.362899 2.274869 2.895495 1.764390 0.000000 2.974888 2.820783 4.445256 2.171302 2.754596 3.497137 3.585246 3.994164 1.097015 2.726589 2.104467 3.267424 2.470804 3.662962 4.322948 3.799799 3.442959 4.574359 5.061953 4.085458 0.000000 3.292148 2.526839 5.050082 2.171989 2.812923 2.741072 2.852040 2.826798 1.096046 3.409867 2.111263 3.828274 2.983919 3.861403 3.802182 2.856923 2.561643 3.936779 3.911808 2.548141 1.769079 0.000000 3.302983 5.064292 2.521566 2.156979 2.785673 2.743214 3.993382 3.968299 3.407699 1.096789 3.836847 2.114173 3.386175 2.474921 2.414559 3.337740 4.803286 4.527799 4.468819 4.791403 3.744871 4.278299 0.000000 2.945154 4.382554 2.853386 2.169602 2.769022 3.500328 4.209623 4.548400 2.716267 1.096668 3.221706 2.109557 2.798775 2.897089 3.685128 4.017158 4.680902 4.920002 5.343587 5.155190 2.547571 3.746145 1.770015 0.000000 1.4843264 0.7709884 0.6124952 -9.93945 -9.93207 -9.93003 -9.90815 -9.90796 -9.90165 -9.90146 -1.08685 -0.99920 -0.96553 -0.81669 -0.74096 -0.70759 -0.66835 -0.65357 -0.63399 -0.53805 -0.52726 -0.48599 -0.48287 -0.47237 -0.46270 -0.44312 -0.42221 -0.40979 -0.40474 -0.38779 -0.38207 -0.36601 -0.34249 -0.33897 -0.32416 -0.31808 -0.31584 -0.31210 -0.30776 -0.29163 -0.28718 -0.24799 -0.23242 -0.08986 -0.04382 0.04093 0.06668 0.07799 0.08277 0.09630 0.10464 0.10995 0.11969 0.12448 0.12559 0.13247 0.14313 0.15462 0.16921 0.17738 0.18263 0.19481 0.20666 0.20945 0.22206 0.23468 0.24065 0.25221 0.25561 0.26454 0.26991 0.28006 0.28627 0.29907 0.31763 0.33267 0.34093 0.35914 0.36366 0.37847 0.39027 0.39768 0.41804 0.42209 0.43602 0.45317 0.46142 0.46775 0.47974 0.48859 0.49952 0.51736 0.52899 0.54718 0.58632 0.61848 0.63483 0.66400 0.68518 0.72123 0.74304 0.78419 0.79398 0.82316 0.85521 0.87750 0.89126 0.89662 0.93030 0.95050 0.96916 0.97228 1.00250 1.02765 1.04568 1.08076 1.11277 1.13467 1.14886 1.16557 1.18437 1.18755 1.28110 1.29596 1.33661 1.37770 1.50555 1.61704 1.65870 1.74503 22.34209 22.43361 22.48770 22.56861 22.60819 22.63813 22.64702 22.67638 22.69917 41.46944 41.51784 41.54605 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 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3.879888 3.850905 2.936026 2.572152 3.945709 3.929862 2.558261 1.776143 0.000000 3.380642 5.177163 2.619470 2.205937 2.860586 2.818065 4.102933 4.081405 3.482754 1.103831 3.955345 2.125728 3.435589 2.520816 2.463321 3.380586 4.922157 4.637178 4.597522 4.902599 3.793005 4.370344 0.000000 3.032918 4.545241 2.932146 2.187415 2.795721 3.541678 4.266279 4.612747 2.776013 1.110315 3.351866 2.131165 2.799363 2.902134 3.703985 4.041572 4.748728 4.978911 5.422382 5.220136 2.576292 3.799994 1.776159 0.000000 1.4214707 0.7441795 0.5873918 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4466 LenP2D= 15940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.731755770456 -574.825139780168 -0.093384009712 -574.941483622580 -0.116343842412 -574.226899264301 0.714584358278 -575.046593181995 -0.819693917693 -575.085480807423 -0.038887625428 -575.097936624081 -0.012455816658 -575.098586535088 -0.000649911007 -575.098606700034 -0.000020164945 -575.098703628561 -0.000096928528 -575.098702716975 0.000000911586 -575.098703950336 -0.000001233360 -575.098703946616 0.000000003720 -575.098703956791 -0.000000010175 -575.098703958103 -0.000000001312 -575.098703958144 -0.000000000041 -575.098703958146 -0.000000000002 -575.098703958 17 5.733270434847e+02 -2.835822511863e+03 9.408956787518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26319824e+00 -4.95950033e-01 -7.99822154e-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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.038545492 0.010412818 0.020471616 -0.015727380 0.017195771 0.007905360 -0.021206986 -0.007813673 0.011248352 0.007286228 -0.009477132 -0.009903430 0.002100737 -0.001914586 -0.006417743 -0.005405313 0.000202683 0.006601565 0.012648482 0.004279318 -0.007363045 0.005285152 0.007063477 0.012303002 0.009432278 -0.001449002 0.004645223 0.006202869 -0.002354304 0.003100023 0.030132046 0.037398792 -0.015455008 0.010895087 -0.050193143 -0.012142602 -0.001937652 0.000256516 -0.007209588 -0.002421238 -0.006884404 0.000027050 -0.003138095 -0.006362375 -0.000236628 -0.006127341 0.002007437 0.004691244 0.003214796 0.004542903 -0.003380320 0.005884768 -0.001516595 -0.001437952 0.002868641 -0.000823046 0.005133214 0.000726418 0.005204876 0.003672014 0.000897596 -0.000045807 -0.007523922 -0.000252046 0.005298849 -0.000663834 -0.002731131 -0.004444213 -0.000052772 -0.000082422 -0.000585160 -0.008011821 0.050193143 0.011865379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.115091444965 -575.115119759178 -0.000028314214 -575.115119789861 -0.000000030682 -575.115119940216 -0.000000150355 -575.115119981335 -0.000000041119 -575.115119984669 -0.000000003334 -575.115119985132 -0.000000000463 -575.115119985141 -0.000000000009 -575.115119985152 -0.000000000011 -575.115119985 9 5.723816048423e+02 -2.805183201902e+03 9.263196314284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -18.826185 -18.785208 -18.784917 -10.054414 -10.054345 -9.949718 -9.940721 -9.939777 -9.916900 -9.913208 -9.910915 -9.909417 -1.034943 -0.995077 -0.945329 -0.804516 -0.729112 -0.700871 -0.662736 -0.631073 -0.604954 -0.535679 -0.525364 -0.478547 -0.476129 -0.460215 -0.449516 -0.437266 -0.414805 -0.406113 -0.393723 -0.388942 -0.377774 -0.364864 -0.341884 -0.330550 -0.321899 -0.318265 -0.314576 -0.312696 -0.305454 -0.292369 -0.283978 -0.256858 -0.237114 -0.090702 -0.053784 0.030859 0.061165 0.071225 0.074514 0.086594 0.092199 0.102651 0.108997 0.114782 0.118016 0.124756 0.133744 0.142970 0.155861 0.169533 0.172237 0.186296 0.201630 0.205335 0.208009 0.221858 0.230322 0.243661 0.252799 0.258297 0.263219 0.271759 0.281215 0.291903 0.308558 0.320997 0.333716 0.345737 0.355388 0.368206 0.378702 0.388450 0.400115 0.413432 0.419626 0.436342 0.445865 0.453921 0.472456 0.478083 0.498594 0.501137 0.528329 0.537215 0.581434 0.603070 0.629536 0.661488 0.683577 0.718152 0.746833 0.775783 0.787179 0.816958 0.831952 0.868541 0.890921 0.892859 0.926343 0.946556 0.961752 0.967618 1.007772 1.025259 1.039851 1.076316 1.099666 1.126877 1.148694 1.155942 1.173005 1.173715 1.249225 1.280415 1.335523 1.379768 1.490197 1.601768 1.650318 1.726793 22.332616 22.425822 22.481859 22.564365 22.602342 22.631057 22.632509 22.656187 22.677939 41.468542 41.507379 41.538638 29.114488 29.116450 29.116427 15.957230 15.957528 15.959524 15.954793 15.954763 15.957164 15.957138 15.958611 15.958514 2.502813 2.675140 2.861359 1.346336 1.417919 1.644645 1.385479 1.495615 2.010769 1.366987 1.423291 1.411584 1.324373 1.101397 1.159673 1.231328 1.422985 2.125117 1.709974 1.889113 1.247511 1.295359 1.656430 1.638206 1.961269 1.434928 1.348290 1.323767 1.440862 1.204213 2.377499 2.272323 2.521614 2.198872 2.298819 1.936255 1.277236 1.611021 1.175114 1.537759 1.318717 1.554627 1.154494 1.281379 1.330721 1.262423 1.413633 1.573533 1.390282 1.477777 1.267465 1.451633 1.494711 1.468665 1.562743 1.495638 1.672470 1.258208 1.419508 1.465263 1.336502 1.612851 1.386111 1.433736 1.755317 1.715958 1.823945 1.652563 1.942972 1.930846 1.590172 1.991870 2.467616 2.230940 2.283188 2.434220 1.966732 2.069268 2.598389 2.767296 2.641581 1.855076 2.029026 2.613833 1.981869 2.177739 1.862596 2.512699 2.479837 2.122037 2.499352 2.686538 2.728511 2.616384 2.705939 2.775262 2.688874 2.777220 3.008377 3.062140 2.940724 3.095462 2.959373 2.951190 2.723593 2.707918 2.683987 2.704604 2.755822 2.996599 2.818622 2.673758 2.825830 2.747547 3.074265 2.915627 2.912763 4.987734 5.079160 5.423314 57.410192 57.401779 57.409350 57.407217 57.408871 57.397918 57.395980 57.373477 57.377363 105.851217 105.845112 105.838802 5.723816048423D+02 PT1110.600S 2017-06-12T05:29:40.000+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 O O O C C C C C C C C C H H H H H H H H H H H H -0.134591 -0.167779 -0.167782 0.382742 -0.535761 -0.499880 -0.473546 -0.458026 -0.611693 -0.632986 0.180622 0.188540 0.235015 0.218910 0.220868 0.244150 0.239996 0.227409 0.230296 0.234752 0.263392 0.280646 0.269231 0.265473 0.00000 -9.94972 -9.94072 -9.93978 -9.91690 -9.91321 -9.91091 -9.90942 -1.03494 -0.99508 -0.94533 -0.80452 -0.72911 -0.70087 -0.66274 -0.63107 -0.60495 -0.53568 -0.52536 -0.47855 -0.47613 -0.46021 -0.44952 -0.43727 -0.41480 -0.40611 -0.39372 -0.38894 -0.37777 -0.36486 -0.34188 -0.33055 -0.32190 -0.31826 -0.31458 -0.31270 -0.30545 -0.29237 -0.28398 -0.25686 -0.23711 -0.09070 -0.05378 0.03086 0.06117 0.07123 0.07451 0.08659 0.09220 0.10265 0.10900 0.11478 0.11802 0.12476 0.13374 0.14297 0.15586 0.16953 0.17224 0.18630 0.20163 0.20534 0.20801 0.22186 0.23032 0.24366 0.25280 0.25830 0.26322 0.27176 0.28122 0.29190 0.30856 0.32100 0.33372 0.34574 0.35539 0.36821 0.37870 0.38845 0.40012 0.41343 0.41963 0.43634 0.44587 0.45392 0.47246 0.47808 0.49859 0.50114 0.52833 0.53722 0.58143 0.60307 0.62954 0.66149 0.68358 0.71815 0.74683 0.77578 0.78718 0.81696 0.83195 0.86854 0.89092 0.89286 0.92634 0.94656 0.96175 0.96762 1.00777 1.02526 1.03985 1.07632 1.09967 1.12688 1.14869 1.15594 1.17301 1.17371 1.24923 1.28042 1.33552 1.37977 1.49020 1.60177 1.65032 1.72679 22.33262 22.42582 22.48186 22.56437 22.60234 22.63106 22.63251 22.65619 22.67794 41.46854 41.50738 41.53864 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 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 -18.82618 -18.78521 -18.78492 -10.05441 -10.05435 -9.94972 -9.94072 -9.93978 -9.91690 -9.91321 -9.91091 -9.90942 -1.03494 -0.99508 -0.94533 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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 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 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 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 1.13247 0.85916 0.96017 0.88256 1.20172 0.99162 1.21020 0.39059 0.13751 0.45909 1.13257 0.85909 0.98432 0.84728 1.24621 1.09021 1.03066 0.38935 0.23232 0.34993 1.13257 0.85909 0.98419 0.84819 1.15456 1.19032 1.02232 0.29582 0.33180 0.34529 1.17440 0.81402 0.72443 0.49175 0.86356 0.83300 0.86856 -0.01629 -0.05332 -0.05479 1.17432 0.81415 0.72253 0.66321 0.84087 0.90959 0.90153 0.08490 0.19261 0.20479 1.17431 0.81416 0.72134 0.66173 0.87571 0.91680 0.86241 0.12873 0.20698 0.11450 1.17432 0.81426 0.72360 0.62053 0.89486 0.90706 0.84645 0.15626 0.21921 0.09881 1.17431 0.81426 0.72333 0.62533 0.85720 0.91606 0.87540 0.11092 0.21645 0.13159 1.17423 0.81413 0.72520 0.67201 0.86630 0.91612 0.91228 0.15499 0.13480 0.20402 1.17424 0.81412 0.72526 0.67695 0.85109 0.92455 0.91863 0.09506 0.19126 0.22412 1.17470 0.81390 0.80786 0.27654 0.84738 0.82032 0.74348 0.14495 0.02471 0.15036 1.17471 0.81390 0.80816 0.27452 0.88908 0.77880 0.74286 0.11666 0.04906 0.14526 0.51467 0.25693 0.51383 0.27245 0.51398 0.27503 0.51444 0.24238 0.51651 0.24974 0.51510 0.26465 0.51505 0.26313 0.51600 0.25274 0.50488 0.24243 0.50860 0.21781 0.50690 0.22982 0.50416 0.24039 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.225085 -0.161927 -0.164131 0.354676 -0.508501 -0.476658 -0.455359 -0.444848 -0.574100 -0.595268 0.195803 0.206994 0.228398 0.213726 0.210997 0.243180 0.233744 0.220251 0.221818 0.231265 0.252691 0.273598 0.263284 0.255453 0.00000 2.42538586e+00 -5.64790407e-01 -9.11613514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1647 -1.4356 -2.3171 6.7404 -84.0187 -80.2563 -67.4145 -0.2033 4.6208 -0.3632 -6.7888 -3.0265 9.8153 -0.2033 4.6208 -0.3632 22.4978 -16.3050 -3.7031 23.3064 7.2751 -8.1955 -9.7698 1.3169 -5.6410 -2.0939 -1664.8626 -792.7006 -318.7830 -53.9813 31.5734 2.2160 -17.2297 3.2927 -15.6903 -440.5646 -314.1140 -169.7652 -3.9570 12.2884 -3.7936 0 -575.11512 8.194E-9 3.29E-5 -5.0473369,-2.2501193,7.2974562,-0.1511818,3.4354867,-0.2700312 C01 [X(C9H12O3)] 2.4253859 -0.5647904 -0.9116135 @ 0.000063376 -0.000070175 0.000081499 0.000016558 -0.000044325 -0.000042843 0.000018179 0.000042136 -0.000020721 -0.000064590 -0.000048184 -0.000036977 -0.000003846 0.000004118 0.000025881 0.000033834 0.000037274 0.000034610 0.000003928 -0.000003460 -0.000031573 -0.000028386 -0.000031294 0.000018720 -0.000006582 -0.000010302 0.000008612 0.000053674 0.000062686 0.000042196 0.000012656 0.000103458 -0.000034492 -0.000095153 0.000054775 -0.000052250 -0.000004499 -0.000012797 0.000011551 -0.000004460 -0.000012118 0.000006194 -0.000004186 -0.000004583 -0.000006318 0.000003961 0.000000016 -0.000011905 0.000014934 -0.000020044 0.000011008 -0.000013255 -0.000030959 0.000015643 0.000001685 0.000003850 -0.000001142 0.000000929 -0.000003197 -0.000019388 0.000008518 0.000008138 -0.000004328 0.000018395 -0.000007397 -0.000008999 -0.000008899 -0.000001457 0.000007487 -0.000016771 -0.000016159 0.000007534 156.09449999999998 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000079743 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23980.inp" -scrdir="/scratch/" chk=000079743-Freq.chk nprocshared=8 mem=31GB #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 000079743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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| 0.000282 0.000083 0.061833 0.019029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.483418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.3668743868 144 336 144 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290034 0.000000 2.289894 4.579415 0.000000 2.881517 3.700312 3.708101 0.000000 4.392419 4.967581 4.995484 1.554568 0.000000 3.395206 4.075129 4.147300 1.559194 2.415496 0.000000 5.202817 5.282965 6.107057 2.472645 1.556213 2.494010 0.000000 4.697168 4.768373 5.680382 2.475802 2.490852 1.557671 1.568295 0.000000 2.523766 2.460061 4.179308 1.550782 2.553301 2.566836 3.141547 3.154223 0.000000 2.527355 4.184077 2.459191 1.544238 2.573369 2.592697 3.852039 3.860527 2.497846 0.000000 1.443177 1.236718 3.634979 2.566927 3.927327 3.158135 4.476840 4.068329 1.520182 2.949404 0.000000 1.443880 3.635698 1.236365 2.569717 3.944901 3.200853 5.022581 4.667704 2.945114 1.521055 2.552032 0.000000 4.745376 5.164155 5.431103 2.227467 1.106008 3.408389 2.232265 3.425768 2.718954 2.996037 4.177159 4.362917 0.000000 4.904930 5.840843 5.008984 2.178959 1.107720 2.790774 2.198582 3.011500 3.484884 2.674421 4.718289 4.148473 1.782251 0.000000 3.908916 5.000074 4.039398 2.181662 2.793725 1.107270 3.022475 2.199877 3.494323 2.691796 4.012570 3.345279 3.857849 2.719992 0.000000 2.958019 3.512040 3.971351 2.239319 3.410555 1.105616 3.424691 2.230402 2.747687 3.035200 2.790381 3.104184 4.306243 3.857777 1.778600 0.000000 5.514676 5.161691 6.729204 3.025540 2.205021 3.242045 1.105260 2.213347 3.161432 4.477407 4.538748 5.563449 2.429185 3.064760 3.972222 3.992395 0.000000 6.198491 6.382232 6.876748 3.387380 2.209826 3.271859 1.103800 2.230517 4.217515 4.601115 5.557072 5.871615 2.793025 2.394782 3.510863 4.258767 1.771778 0.000000 5.542428 5.729883 6.284522 3.384712 3.259543 2.208829 2.229764 1.103683 4.229756 4.603398 5.052327 5.397975 4.252165 3.485113 2.389900 2.792002 2.962288 2.394533 0.000000 4.800000 4.360706 6.154910 3.038810 3.248537 2.206395 2.214095 1.104894 3.192259 4.497608 3.934429 5.090858 4.005836 3.969091 3.062272 2.424818 2.346126 2.955850 1.771353 0.000000 3.010080 2.953862 4.500423 2.190076 2.785031 3.522190 3.626627 4.026603 1.109976 2.761993 2.133582 3.317639 2.500306 3.692377 4.341657 3.819062 3.501369 4.627835 5.105741 4.114556 0.000000 3.384396 2.611763 5.186280 2.216124 2.823295 2.788217 2.852007 2.836647 1.102470 3.483813 2.123478 3.960621 2.993108 3.879888 3.850906 2.936026 2.572151 3.945709 3.929861 2.558261 1.776143 0.000000 3.380641 5.177163 2.619470 2.205937 2.860587 2.818065 4.102933 4.081405 3.482754 1.103831 3.955344 2.125728 3.435589 2.520816 2.463321 3.380587 4.922158 4.637179 4.597522 4.902599 3.793005 4.370344 0.000000 3.032918 4.545240 2.932145 2.187415 2.795721 3.541677 4.266279 4.612747 2.776012 1.110315 3.351865 2.131165 2.799364 2.902134 3.703985 4.041572 4.748728 4.978912 5.422381 5.220136 2.576291 3.799994 1.776159 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:7,8,5,6,9,10,11,12,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:24OO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s2s9;s1s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4214711 0.7441795 0.5873919 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= 4656 NPrTT= 23724 LenC2= 4466 LenP2D= 15940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.772506763680 -574.851252762131 -0.078745998450 -574.927241215334 -0.075988453204 -574.321255074557 0.605986140777 -575.078456756410 -0.757201681853 -575.110725742885 -0.032268986475 -575.114869331676 -0.004143588791 -575.115038779792 -0.000169448116 -575.115051477401 -0.000012697609 -575.115163374654 -0.000111897254 -575.115160858318 0.000002516336 -575.115163844703 -0.000002986385 -575.115163832629 0.000000012074 -575.115163874294 -0.000000041665 -575.115163874936 -0.000000000642 -575.115163875010 -0.000000000074 -575.115163875031 -0.000000000022 -575.115163875036 -0.000000000005 -575.115163875 18 5.723814140628e+02 -2.805183110151e+03 9.263196578263e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033359. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 1.58D+02 7.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 7.27D+01 2.19D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 3.58D-01 8.47D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.04D-04 1.14D-03. 39 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.17D-08 1.19D-05. 4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 1.42D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 4.05D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.352 5.098 108.214 -4.524 -0.069 80.801 160.523 15.768 216.057 -14.322 -3.800 134.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.400S 2017-06-12T05:31:23.000+02:00 -18.82617 -18.78521 -18.78491 -10.05442 -10.05434 -9.94973 -9.94072 -9.93979 -9.91691 -9.91320 -9.91092 -9.90942 -1.03494 -0.99507 -0.94532 -0.80452 -0.72912 -0.70087 -0.66274 -0.63107 -0.60495 -0.53568 -0.52537 -0.47855 -0.47613 -0.46022 -0.44952 -0.43726 -0.41481 -0.40611 -0.39372 -0.38894 -0.37777 -0.36487 -0.34188 -0.33055 -0.32190 -0.31826 -0.31458 -0.31270 -0.30545 -0.29237 -0.28397 -0.25686 -0.23711 -0.09070 -0.05378 0.03086 0.06116 0.07123 0.07451 0.08659 0.09219 0.10265 0.10900 0.11478 0.11802 0.12475 0.13374 0.14297 0.15586 0.16953 0.17223 0.18630 0.20163 0.20533 0.20801 0.22185 0.23032 0.24366 0.25280 0.25829 0.26321 0.27176 0.28120 0.29190 0.30856 0.32100 0.33372 0.34573 0.35539 0.36820 0.37871 0.38846 0.40011 0.41343 0.41964 0.43634 0.44586 0.45392 0.47246 0.47807 0.49861 0.50111 0.52829 0.53720 0.58143 0.60306 0.62951 0.66148 0.68356 0.71816 0.74684 0.77580 0.78718 0.81695 0.83195 0.86856 0.89096 0.89288 0.92634 0.94655 0.96175 0.96761 1.00778 1.02527 1.03985 1.07632 1.09966 1.12688 1.14870 1.15597 1.17301 1.17372 1.24923 1.28042 1.33552 1.37979 1.49019 1.60175 1.65031 1.72676 22.33262 22.42582 22.48186 22.56436 22.60234 22.63105 22.63250 22.65618 22.67794 41.46855 41.50738 41.53864 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.225064 -0.161936 -0.164137 0.354171 -0.508735 -0.476358 -0.455327 -0.444898 -0.573973 -0.594993 0.195757 0.207017 0.228473 0.213795 0.210967 0.243135 0.233754 0.220260 0.221823 0.231270 0.252715 0.273621 0.263250 0.255414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.225064 -0.161936 -0.164137 0.354171 -0.066467 -0.022256 -0.001313 0.008195 -0.047637 -0.076330 0.195757 0.207017 0.00000 2.41365445e+00 -6.90778064e-01 -8.54584202e-01 1.06352316e+02 5.09797806e+00 1.08213599e+02 -4.52429236e+00 -6.93454424e-02 8.08008307e+01 0.0006 0.0006 0.0008 10.7511 14.1204 21.9021 39.4071 66.9133 99.8698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1836 66.7812 99.7948 118.3825 151.9398 225.6284 321.0236 336.9817 348.0015 393.1561 436.8144 495.7241 511.8605 553.9200 575.7079 632.2712 649.4749 748.9333 770.2091 807.1013 824.1205 857.7995 885.2364 889.6352 922.7977 934.7243 970.8074 1021.1898 1026.1102 1044.8970 1065.3987 1092.5707 1109.6835 1164.0056 1172.4075 1183.3447 1206.4861 1224.0955 1250.1814 1272.2862 1279.3119 1289.1791 1304.5622 1316.9655 1332.3367 1340.1496 1429.5255 1442.1986 1465.1166 1477.3281 1478.1606 1495.9456 1678.9581 1717.5978 2975.8697 2979.7081 2984.5473 2993.1904 3002.2853 3017.9133 3042.0127 3051.4315 3061.3405 3068.8298 3081.5287 3085.0564 4.3195 1.7802 5.3347 8.2871 2.5066 2.3051 2.5732 5.3011 3.3272 3.1997 3.8903 7.1481 2.8454 4.7223 3.6238 2.9453 2.6676 1.9570 3.1397 1.7400 2.1401 7.8532 2.5577 2.0696 2.2663 2.0452 2.1909 1.9749 3.8368 1.7852 2.1392 2.0426 2.7381 2.4926 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