Gaussian 09 GINC-KIMIK2030 CBGUSER 000273578 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000273578.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273578 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 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 7 11 12 24 12 5 7 9 13 8 11 14 8 9 10 15 10 16 12 17 18 19 20 21 22 23 1.4442 1.459 1.3808 0.9942 1.2081 1.5689 1.5657 1.541 1.0918 1.566 1.5362 1.1035 1.5662 1.5546 1.5518 1.0974 1.5571 1.0972 1.5036 1.1163 1.0979 1.0981 1.101 1.0992 1.102 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 12 5 5 5 7 7 9 4 4 4 8 8 11 8 8 8 9 9 10 1 1 1 4 4 10 5 5 5 6 6 12 4 4 4 6 6 18 6 6 6 7 7 20 1 1 1 5 5 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 24 7 9 13 9 13 13 8 11 14 11 14 14 9 10 15 10 15 15 4 10 16 10 16 16 6 12 17 12 17 17 6 18 19 18 19 19 7 20 21 20 21 21 5 22 23 22 23 23 3 8 8 109.1308 112.5475 98.593 104.4748 115.1727 103.6819 115.7359 116.8736 102.8692 103.3311 113.8482 111.3313 112.1014 112.6555 101.3915 107.3633 113.7014 101.7623 116.145 114.9274 106.051 110.3092 104.651 103.2355 117.2566 115.034 103.0211 113.3785 111.033 111.2075 110.7727 107.4559 94.7228 113.7316 114.0131 113.5996 113.7867 106.9249 103.2765 113.0439 111.3145 110.7619 111.7978 106.753 106.7035 105.307 106.0605 113.1225 114.7692 110.1132 118.9764 110.7064 130.2933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 11 11 11 7 7 7 24 24 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 7 7 7 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 8 8 8 14 14 14 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 1 1 1 4 4 4 16 16 16 5 5 6 6 17 17 1 1 1 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 11 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 10 16 5 22 23 3 8 8 11 14 8 11 14 8 11 14 1 10 16 1 10 16 1 10 16 6 18 19 6 18 19 6 18 19 6 12 17 6 12 17 6 12 17 1 22 23 1 22 23 1 22 23 5 12 17 5 12 17 5 12 17 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 2 3 2 3 2 3 24.3631 -86.7687 148.9592 0.6589 -119.8192 123.45 -0.0205 -178.4207 -78.7864 37.1646 159.6823 27.8362 143.7873 -93.6951 157.4164 -86.6326 35.8851 -37.9991 78.0213 -154.3768 -145.2742 -29.2539 98.348 85.3946 -158.5851 -30.9832 -51.2592 -169.6272 67.4169 51.5474 -66.8205 170.2235 -179.8163 61.8157 -61.1403 7.5623 -112.734 126.1779 -102.5054 137.1982 16.1101 130.2733 9.9769 -111.1112 -25.0439 90.2861 -142.2097 84.7273 -159.9427 -32.4384 -148.3534 -33.0234 94.4809 -40.0239 81.7518 -158.821 66.2885 -171.9358 -52.5085 -165.4292 -43.6535 75.7737 55.5014 173.9762 -63.3575 -55.164 63.3109 -174.0228 179.2594 -62.2657 60.4006 -67.3804 52.3669 172.5133 38.6703 158.4175 -81.436 165.0482 -75.2045 44.9419 107.0698 -14.2335 -133.1554 -5.8792 -127.1826 113.8956 -134.8631 103.8336 -15.0883 -43.7738 138.0611 -159.307 22.5279 79.3067 -98.8584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4508 LenP2D= 16308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.44D-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) 0.00069 0.00205 0.01079 0.01129 0.01488 0.01933 0.02377 0.02692 0.03062 0.03466 0.03797 0.03993 0.04199 0.04268 0.04568 0.04916 0.05044 0.05144 0.05266 0.05418 0.05580 0.05644 0.05762 0.05981 0.06694 0.06737 0.06905 0.07146 0.07720 0.08344 0.09762 0.10077 0.10629 0.11237 0.11374 0.12497 0.15812 0.17687 0.18194 0.22274 0.22924 0.23755 0.24658 0.24773 0.25610 0.26104 0.26856 0.27543 0.28241 0.31949 0.32784 0.33212 0.33417 0.33623 0.33723 0.33785 0.33860 0.33888 0.33986 0.34044 0.34434 0.34749 0.36961 0.48830 0.49666 0.89326 RFO step: Lambda=-6.41634805D-07. 1 2 3 0.00136238 0.00000288 0.00000000 0.00000664 0.00000621 0.00000621 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 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.81553 2.81018 2.66038 1.88231 2.36430 2.96147 2.95186 2.92360 2.07972 3.00983 2.90323 2.08286 2.94456 2.94033 2.93942 2.07903 2.96269 2.08128 2.86364 2.08940 2.08707 2.08351 2.08539 2.08956 2.09460 2.08737 1.88228 1.90421 1.71706 1.81938 1.99476 1.82619 2.00909 2.05635 1.78025 1.80791 1.98052 1.97419 1.95648 1.95320 1.78167 1.87950 1.98321 1.75901 2.02685 2.00688 1.86551 1.95057 1.85307 1.79756 2.01205 1.98409 1.80610 1.94932 1.91073 1.97385 1.95313 1.87114 1.65470 1.97508 1.98353 1.96387 1.97752 1.90141 1.79623 1.99819 1.91735 1.92342 1.93614 1.89173 1.84100 1.90192 1.89228 1.93947 1.98267 1.90378 2.11734 1.93217 2.23365 0.29600 -1.65827 2.45245 0.17661 -1.90702 2.30608 -0.00376 3.13172 -1.33551 0.71805 2.83980 0.54087 2.59443 -1.56701 2.80985 -1.41977 0.70198 -0.62399 1.43341 -2.67876 -2.49475 -0.43735 1.73366 1.50336 -2.72242 -0.55140 -0.92214 -2.96427 1.13819 0.87219 -1.16993 2.93252 3.12934 1.08721 -1.09352 0.06829 -2.06042 2.15317 -1.86203 2.29244 0.22285 2.19281 0.06409 -2.00550 -0.57721 1.48135 -2.64728 1.33595 -2.88867 -0.73412 -2.71718 -0.65861 1.49594 -0.64814 1.46407 -2.70367 1.19511 -2.97585 -0.86041 -2.84413 -0.73191 1.38353 0.95469 3.00598 -1.11052 -0.98123 1.07006 -3.04644 3.12177 -1.11013 1.05656 -1.11731 0.96994 3.10291 0.74185 2.82911 -1.32111 2.93553 -1.26040 0.87256 1.80994 -0.32837 -2.42352 -0.18667 -2.32497 1.86306 -2.37593 1.76895 -0.32620 -1.26305 1.87192 2.99114 -0.15708 0.82998 -2.31824 -0.00009 0.00023 -0.00030 -0.00007 0.00028 0.00005 -0.00001 -0.00003 0.00001 0.00005 -0.00013 0.00002 -0.00007 0.00003 -0.00007 0.00000 0.00003 0.00000 -0.00017 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00006 -0.00012 0.00006 0.00003 0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00044 0.00049 -0.00026 0.00008 0.00039 0.00016 -0.00025 -0.00013 0.00001 -0.00019 0.00000 -0.00003 -0.00004 0.00024 -0.00009 -0.00002 0.00024 -0.00004 -0.00021 0.00010 -0.00003 -0.00003 0.00000 0.00002 -0.00012 0.00004 -0.00008 -0.00030 -0.00015 -0.00003 -0.00017 0.00005 -0.00011 0.00034 0.00026 0.00023 -0.00012 0.00020 -0.00027 -0.00022 -0.00006 -0.00023 0.00002 0.00013 0.00012 0.00000 -0.00025 0.00132 -0.00058 -0.00007 0.00025 -0.00055 -0.00017 0.00064 0.00000 0.00007 -0.00022 -0.00031 0.00006 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0.00048 0.00009 -0.00025 0.00045 -0.00052 -0.00025 0.00031 -0.00110 0.00019 0.00068 -0.00011 -0.00004 0.00006 -0.00013 0.00006 0.00508 0.00481 0.00511 -0.00525 -0.00566 -0.00510 0.00019 0.00026 -0.00114 -0.00053 -0.00060 -0.00104 -0.00042 -0.00049 -0.00097 -0.00035 -0.00042 -0.00269 -0.00135 -0.00203 -0.00264 -0.00131 -0.00199 -0.00322 -0.00188 -0.00256 0.00063 0.00052 0.00035 0.00040 0.00029 0.00013 0.00092 0.00081 0.00065 0.00118 0.00116 0.00081 0.00043 0.00041 0.00007 0.00071 0.00069 0.00035 0.00359 0.00281 0.00321 0.00421 0.00344 0.00384 0.00378 0.00301 0.00341 -0.00086 -0.00092 -0.00037 -0.00078 -0.00084 -0.00030 -0.00086 -0.00091 -0.00037 0.00038 0.00040 0.00032 0.00084 0.00086 0.00078 0.00055 0.00056 0.00049 -0.00145 -0.00055 -0.00100 -0.00155 -0.00064 -0.00109 -0.00140 -0.00049 -0.00094 0.00184 0.00123 0.00158 0.00160 0.00099 0.00134 0.00164 0.00102 0.00138 -0.00056 -0.00048 -0.00038 -0.00030 -0.00062 -0.00054 2.81487 2.81114 2.65966 1.88221 2.36478 2.96184 2.95148 2.92338 2.07972 3.00984 2.90303 2.08293 2.94423 2.94059 2.93919 2.07904 2.96296 2.08129 2.86309 2.08954 2.08704 2.08347 2.08548 2.08957 2.09441 2.08740 1.88208 1.90404 1.71680 1.81938 1.99441 1.82637 2.00921 2.05659 1.78047 1.80834 1.98020 1.97453 1.95605 1.95306 1.78164 1.87901 1.98340 1.75923 2.02678 2.00702 1.86532 1.95193 1.85247 1.79731 2.01245 1.98351 1.80589 1.94933 1.91047 1.97397 1.95303 1.87155 1.65479 1.97504 1.98363 1.96394 1.97721 1.90150 1.79671 1.99828 1.91711 1.92387 1.93563 1.89148 1.84131 1.90083 1.89247 1.94015 1.98256 1.90374 2.11741 1.93204 2.23372 0.30108 -1.65345 2.45756 0.17136 -1.91268 2.30099 -0.00358 3.13198 -1.33665 0.71753 2.83920 0.53983 2.59401 -1.56750 2.80888 -1.42012 0.70155 -0.62668 1.43206 -2.68079 -2.49740 -0.43866 1.73167 1.50015 -2.72430 -0.55397 -0.92152 -2.96375 1.13854 0.87259 -1.16964 2.93265 3.13026 1.08802 -1.09287 0.06947 -2.05927 2.15399 -1.86160 2.29285 0.22291 2.19352 0.06479 -2.00515 -0.57363 1.48417 -2.64407 1.34016 -2.88523 -0.73028 -2.71340 -0.65560 1.49935 -0.64900 1.46316 -2.70404 1.19433 -2.97669 -0.86071 -2.84499 -0.73283 1.38316 0.95507 3.00637 -1.11020 -0.98039 1.07092 -3.04565 3.12231 -1.10957 1.05704 -1.11877 0.96939 3.10191 0.74031 2.82847 -1.32220 2.93413 -1.26090 0.87162 1.81178 -0.32714 -2.42194 -0.18507 -2.32399 1.86440 -2.37429 1.76998 -0.32482 -1.26361 1.87144 2.99076 -0.15738 0.82936 -2.31877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000046 0.007569 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.928198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 7 11 12 24 12 5 7 9 13 8 11 14 8 9 10 15 10 16 12 17 18 19 20 21 22 23 1.4899 1.4871 1.4078 0.9961 1.2511 1.5671 1.5621 1.5471 1.1005 1.5927 1.5363 1.1022 1.5582 1.556 1.5555 1.1002 1.5678 1.1014 1.5154 1.1057 1.1044 1.1025 1.1035 1.1057 1.1084 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 12 5 5 5 7 7 9 4 4 4 8 8 11 8 8 8 9 9 10 1 1 1 4 4 10 5 5 5 6 6 12 4 4 4 6 6 18 6 6 6 7 7 20 1 1 1 5 5 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 24 7 9 13 9 13 13 8 11 14 11 14 14 9 10 15 10 15 15 4 10 16 10 16 16 6 12 17 12 17 17 6 18 19 18 19 19 7 20 21 20 21 21 5 22 23 22 23 23 3 8 8 107.8467 109.1034 98.3801 104.2428 114.2915 104.6331 115.1121 117.82 102.0006 103.5859 113.4757 113.1126 112.0983 111.9104 102.0822 107.6874 113.6296 100.784 116.1298 114.9859 106.8857 111.7593 106.1731 102.9924 115.2822 113.6802 103.4819 111.6878 109.477 113.0935 111.9061 107.2084 94.8074 113.1639 113.6482 112.5214 113.3034 108.9428 102.9165 114.4876 109.8562 110.2039 110.9329 108.3881 105.4814 108.9722 108.4196 111.1235 113.5984 109.0784 121.3148 110.7052 127.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 11 7 7 7 24 24 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 7 7 7 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 8 8 8 14 14 14 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 1 1 1 4 4 4 16 16 16 5 5 6 6 17 1 1 1 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 11 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 4 10 16 5 22 23 3 8 8 11 14 8 11 14 8 11 14 1 10 16 1 10 16 1 10 16 6 18 19 6 18 19 6 18 19 6 12 17 6 12 17 6 12 17 1 22 23 1 22 23 1 22 23 5 12 17 5 12 17 5 12 17 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 2 3 2 3 2 16.9595 -95.0116 140.5151 10.1189 -109.2644 132.1289 -0.2156 179.4342 -76.5191 41.1414 162.7085 30.9893 148.6498 -89.783 160.9926 -81.3469 40.2202 -35.7521 82.1283 -153.4817 -142.9388 -25.0584 99.3316 86.1364 -155.9831 -31.5931 -52.8349 -169.8399 65.2136 49.9727 -67.0323 168.0211 179.2977 62.2926 -62.6539 3.9128 -118.0536 123.3676 -106.6866 131.347 12.7682 125.6388 3.6724 -114.9064 -33.0718 84.8754 -151.6781 76.5443 -165.5085 -42.062 -155.6829 -37.7357 85.7108 -37.1359 83.8853 -154.9087 68.475 -170.5039 -49.2979 -162.9567 -41.9355 79.2704 54.6997 172.2298 -63.6282 -56.2203 61.3099 -174.5481 178.864 -63.6059 60.5362 -64.0174 55.5734 177.7834 42.5051 162.0959 -75.6941 168.1933 -72.2158 49.9942 103.7019 -18.8141 -138.8575 -10.6952 -133.2112 106.7454 -136.1305 101.3535 -18.6899 -72.3675 107.253 171.3794 -9.0001 47.5545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017472 0.000000 5.616234 2.232134 0.000000 2.405779 4.063484 4.287379 0.000000 2.403568 2.807521 3.651328 1.568886 0.000000 3.338766 3.724838 2.937036 2.277274 2.451685 0.000000 1.444228 5.007036 5.097711 1.565734 2.376338 2.437687 0.000000 3.175354 2.373950 2.463659 2.451174 1.566018 1.566234 2.904783 0.000000 3.607091 4.048410 3.467541 1.541035 2.458624 1.554572 2.442895 2.414870 0.000000 2.463986 4.878296 4.418064 2.447915 2.894631 1.551810 1.557054 2.512343 2.410052 0.000000 1.459027 3.846749 4.918249 2.435735 1.536213 3.385405 2.365524 2.561753 3.659001 3.141821 0.000000 4.616495 1.380829 1.208082 3.490867 2.565506 2.533307 4.302155 1.503581 3.085002 3.858938 3.775826 0.000000 2.936650 4.658217 5.079438 1.091832 2.260688 3.323143 2.264562 3.430353 2.255658 3.432587 2.955940 4.293027 0.000000 3.328738 2.366807 3.697006 2.253707 1.103536 3.292290 3.377018 2.229491 3.033226 3.962528 2.209918 2.610731 2.554766 0.000000 4.350183 4.081515 2.684521 3.322980 3.446143 1.097418 3.439056 2.244826 2.263739 2.246765 4.396937 2.728628 4.323017 4.178247 0.000000 2.022668 6.062572 6.085276 2.286668 3.374669 3.322821 1.097184 3.985530 3.087950 2.252565 3.220852 5.350446 2.595610 4.287746 4.225321 0.000000 3.181542 2.775823 3.024573 3.266566 2.225597 2.222451 3.273414 1.116272 3.395167 2.698710 2.578071 2.124562 4.262666 2.927726 2.712794 4.346972 0.000000 4.139120 5.121217 4.304725 2.223061 3.458647 2.233531 2.767408 3.427517 1.097901 2.699146 4.492033 4.098051 2.677070 4.056930 2.683113 3.051205 4.320091 0.000000 4.469054 3.669080 3.008030 2.226669 2.794322 2.236006 3.448151 2.702769 1.098148 3.421730 4.228291 2.811199 2.677553 2.988941 2.675443 4.112716 3.796807 1.764453 0.000000 2.487357 5.035115 4.722326 3.255223 3.265973 2.226654 2.202752 2.723059 3.391035 1.101029 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-148.2770 7.7837 -2.3864 -0.7625 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:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.010889 0.000000 5.549348 2.319089 0.000000 2.451915 4.422117 4.106950 0.000000 2.406523 3.084271 3.505409 1.567145 0.000000 3.361153 3.795781 2.936702 2.284295 2.474262 0.000000 1.489915 5.129522 5.011424 1.562059 2.368439 2.442885 0.000000 3.125465 2.405584 2.488995 2.455752 1.592736 1.558193 2.865754 0.000000 3.656607 4.393278 3.284572 1.547102 2.458148 1.555954 2.460608 2.421553 0.000000 2.531731 4.899230 4.455815 2.449317 2.946334 1.555473 1.567789 2.514007 2.397119 0.000000 1.487082 3.917804 4.865838 2.438718 1.536321 3.474337 2.406099 2.611157 3.692344 3.296815 0.000000 4.566561 1.407814 1.251133 3.536404 2.572361 2.564495 4.298301 1.515372 3.154033 3.886586 3.768636 0.000000 2.982451 5.141553 4.862027 1.100539 2.255248 3.342219 2.260610 3.451940 2.279023 3.432172 2.907503 4.364534 0.000000 3.356701 2.842623 3.429950 2.246548 1.102202 3.280582 3.374004 2.252220 2.992707 3.995016 2.199747 2.597506 2.554617 0.000000 4.373854 4.058107 2.773394 3.332676 3.466878 1.100175 3.454374 2.238884 2.266974 2.252901 4.493099 2.755928 4.346369 4.156257 0.000000 2.084943 6.217321 5.985988 2.263299 3.357081 3.328687 1.101366 3.950433 3.096484 2.248993 3.241497 5.355356 2.557655 4.273078 4.246756 0.000000 3.042949 2.539488 3.213832 3.228857 2.221184 2.221710 3.179163 1.105664 3.386392 2.689870 2.605124 2.123730 4.232563 2.944774 2.738512 4.258436 0.000000 4.199276 5.465275 4.146041 2.226555 3.460906 2.226475 2.786362 3.428766 1.104432 2.651766 4.529201 4.176489 2.699109 4.024557 2.681301 3.061155 4.301647 0.000000 4.501097 4.123145 2.718019 2.231044 2.771506 2.234706 3.460358 2.711213 1.102547 3.413723 4.223542 2.889793 2.707237 2.910702 2.674103 4.120879 3.797838 1.796096 0.000000 2.555483 4.967240 4.881293 3.292152 3.386186 2.249511 2.206990 2.776397 3.402157 1.103543 3.377584 4.160225 4.282815 4.464977 2.744035 2.866926 2.487892 3.743614 4.342992 0.000000 3.385249 5.856503 5.086748 3.105456 3.924445 2.193305 2.217965 3.486042 2.751429 1.105750 4.318206 4.727332 3.943992 4.926768 2.546033 2.428038 3.722873 2.547474 3.788593 1.791744 0.000000 2.124089 4.561682 5.604027 2.901038 2.194591 4.412591 3.065888 3.564605 4.331516 4.233351 1.108414 4.550070 2.959681 2.439492 5.465228 3.666509 3.660895 5.118599 4.763077 4.396363 5.179253 0.000000 2.114138 3.641755 5.010326 3.400940 2.222409 3.899243 3.218731 2.783555 4.450433 3.757260 1.104590 3.797989 3.979551 2.761633 4.782685 4.097639 2.365571 5.344508 4.931843 3.533969 4.834644 1.802521 0.000000 5.986659 0.996074 2.387484 5.210354 3.951086 4.525225 6.034887 3.273285 5.026800 5.756070 4.866269 1.972807 5.868377 3.549850 4.635774 7.111769 3.475930 6.069175 4.574702 5.864415 6.656105 5.436044 4.602849 0.000000 1.6861689 0.8175826 0.6670690 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= 143 144 144 144 144 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= 4503 LenP2D= 16249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.47D-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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.854560522077 -574.935963625707 -0.081403103631 -575.020143767060 -0.084180141353 -574.322518361213 0.697625405847 -575.009438028918 -0.686919667704 -575.093776609167 -0.084338580250 -575.094695904419 -0.000919295252 -575.094772861118 -0.000076956700 -575.094789456979 -0.000016595861 -575.094790504965 -0.000001047986 -575.094778862472 0.000011642493 -575.094779094690 -0.000000232218 -575.094778989778 0.000000104912 -575.094779146759 -0.000000156981 -575.094779151640 -0.000000004881 -575.094779151747 -0.000000000107 -575.094779151761 -0.000000000014 -575.094779151763 -0.000000000002 -575.094779152 18 5.728705863455e+02 -2.875809501383e+03 9.621525540428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. 2.75496620e-01 -1.23294041e-01 -4.52623142e-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 -0.019318625 -0.009142338 0.006519525 0.000506838 -0.029803909 -0.009283382 0.035848933 0.059485377 0.010954247 -0.000606211 0.005662815 0.002742700 -0.003314172 -0.004699571 -0.000969296 0.001782159 0.000634450 0.002048139 0.002548181 0.003279251 -0.001846541 -0.005596125 0.012032472 0.005114227 0.002006870 -0.000410935 0.001645933 0.002981228 0.007789197 0.000864834 -0.002744461 -0.009249846 -0.003602840 -0.023053183 -0.038744603 -0.004462962 -0.002904371 -0.002589964 -0.004267337 -0.002248230 0.000704348 0.002405967 0.001736103 0.000339465 0.001120932 0.000293739 0.005766422 -0.002818064 0.001844942 0.001560108 -0.005143166 -0.004069759 0.003049178 0.001142371 0.004386565 -0.001719259 -0.001278640 -0.001448687 -0.002459483 0.000722625 -0.000109002 0.004920520 -0.001431702 0.005209252 -0.005283286 -0.002112076 0.006999193 -0.005217970 -0.000108150 -0.000731177 0.004097560 0.002042659 0.059485377 0.011379763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.103715704644 -575.104028247898 -0.000312543253 -575.104023013757 0.000005234140 -575.104031347498 -0.000008333740 -575.104032826256 -0.000001478758 -575.104169765204 -0.000136938948 -575.104170071321 -0.000000306117 -575.104170014950 0.000000056371 -575.104170096407 -0.000000081457 -575.104170100619 -0.000000004212 -575.104170101141 -0.000000000522 -575.104170101178 -0.000000000037 -575.104170101186 -0.000000000008 -575.104170101 13 5.723899999302e+02 -2.861261662676e+03 9.551742132298e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 -18.814286 -18.772226 -18.752433 -10.040654 -9.945878 -9.940050 -9.926758 -9.922916 -9.911944 -9.911084 -9.897523 -9.894137 -1.020044 -0.939985 -0.927519 -0.800490 -0.711398 -0.679430 -0.632809 -0.626708 -0.570336 -0.518510 -0.508825 -0.488884 -0.479904 -0.449603 -0.422592 -0.417984 -0.408904 -0.394873 -0.384526 -0.382457 -0.350056 -0.343761 -0.327426 -0.317267 -0.308534 -0.304169 -0.290524 -0.288187 -0.284313 -0.278857 -0.261515 -0.235683 -0.195063 -0.058795 0.032302 0.055214 0.068111 0.088747 0.090573 0.108432 0.115096 0.119457 0.129185 0.132321 0.140914 0.143201 0.153200 0.157001 0.163853 0.170651 0.194591 0.199269 0.205518 0.216810 0.227753 0.233845 0.244105 0.250819 0.258423 0.275657 0.292601 0.304849 0.317404 0.322107 0.335837 0.357379 0.366858 0.372838 0.378164 0.388528 0.407834 0.425621 0.427589 0.432549 0.438105 0.450399 0.458666 0.475238 0.479022 0.500662 0.514495 0.525402 0.540562 0.559651 0.585479 0.601561 0.643702 0.669942 0.707235 0.739311 0.778302 0.813135 0.822269 0.837457 0.861127 0.891357 0.930258 0.950961 0.977330 0.986403 1.008113 1.040804 1.052151 1.062957 1.068478 1.096173 1.132880 1.142796 1.172037 1.195840 1.230038 1.233988 1.250482 1.298516 1.405632 1.414866 1.476584 1.591997 1.708914 1.788567 22.386211 22.485224 22.544846 22.586288 22.618003 22.646242 22.663020 22.673459 22.677876 41.457323 41.528632 41.556175 29.116071 29.116968 29.117926 15.956686 15.959916 15.958476 15.956156 15.957537 15.957213 15.958259 15.956693 15.956488 2.508037 2.857355 2.310413 1.459175 1.469617 1.575704 1.594004 1.557480 1.717863 1.414270 1.472993 1.436344 1.155884 1.301879 1.829944 1.270355 1.755794 1.440958 1.370916 1.295493 1.521462 2.160286 1.270595 1.325537 1.389675 1.410458 1.356812 1.351914 1.766482 2.134565 2.109241 2.403601 2.231505 2.291984 1.560265 1.735101 1.562054 1.371575 1.288874 1.189916 1.714012 1.203400 1.335021 1.258350 1.306676 1.376082 1.790945 1.691769 1.780428 1.446534 1.584456 1.226540 1.331390 1.581639 1.776268 1.558672 1.730659 1.469372 1.665447 1.630419 1.421842 1.497210 1.515163 1.329934 1.996266 1.709381 2.128030 1.724300 2.234358 1.830728 1.792887 2.473321 2.282721 2.441682 2.583293 2.250864 1.680355 1.985259 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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 1.13244 0.85932 0.95037 0.90588 1.15721 0.95925 1.27854 0.36024 0.20152 0.44354 1.13238 0.85935 0.95433 0.89284 1.06103 1.12240 1.25750 0.27354 0.36089 0.50743 1.13254 0.85915 0.97744 0.85195 1.21088 1.14566 1.01888 0.34884 0.32398 0.35476 1.17437 0.81406 0.72583 0.58923 0.85605 0.84820 0.90420 0.04977 0.05447 0.20344 1.17438 0.81403 0.72756 0.59222 0.87162 0.86564 0.86460 0.13157 0.06367 0.14160 1.17436 0.81410 0.72387 0.60088 0.88047 0.86031 0.86397 0.10531 0.11439 0.06447 1.17452 0.81405 0.74409 0.56284 0.93796 0.72646 0.85586 0.20105 0.02878 0.06005 1.17431 0.81401 0.72471 0.61153 0.83824 0.89643 0.90009 -0.00566 0.05711 0.13508 1.17431 0.81417 0.72300 0.64758 0.90547 0.88638 0.86549 0.23335 0.14990 0.11039 1.17431 0.81414 0.72486 0.63879 0.85148 0.91150 0.89428 0.07900 0.22454 0.16953 1.17444 0.81412 0.74604 0.61730 0.78679 0.87191 0.92028 0.11309 0.10113 0.20458 1.17471 0.81380 0.81126 0.26193 0.91734 0.78022 0.71574 0.14632 0.07891 0.19113 0.51722 0.22350 0.51590 0.21430 0.51613 0.21523 0.52034 0.23237 0.51103 0.22665 0.51451 0.26380 0.51329 0.22518 0.51096 0.25384 0.51337 0.26643 0.51569 0.28109 0.51552 0.26337 0.47328 0.14925 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 -0.248316 -0.421695 -0.224086 -0.219625 -0.246896 -0.202142 -0.105636 -0.145848 -0.510041 -0.482435 -0.349690 0.108654 0.259287 0.269798 0.268642 0.247290 0.262318 0.221686 0.261531 0.235206 0.220196 0.203226 0.221109 0.377468 0.00000 2.25117316e-01 -1.01522395e-01 -3.54345451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5722 -0.2580 -0.9007 1.0978 -75.2510 -70.4868 -68.9553 -10.7823 3.6540 3.0681 -3.6866 1.0775 2.6091 -10.7823 3.6540 3.0681 41.1769 -0.7532 2.1048 -2.3548 -13.9512 -4.8444 2.6943 -0.9880 -1.4499 0.3672 -1251.4631 -637.0631 -297.2538 -152.5584 32.4971 13.0117 11.0564 3.2869 6.6946 -331.3161 -276.0944 -157.5244 22.6881 2.2310 6.1190 0 -575.1041701 3.548E-9 1.072E-4 -2.7409108,0.8011228,1.939788,-8.0163562,2.7166386,2.2810453 C01 [X(C9H12O3)] 0.2251173 -0.1015224 -0.3543455 @ -0.000255182 0.000183112 0.000001640 -0.000104519 0.000254160 -0.000065335 0.000156514 0.000224873 -0.000103728 -0.000085127 0.000122813 0.000018140 -0.000115683 -0.000134558 0.000111382 0.000020182 -0.000030203 0.000097254 0.000037754 -0.000101904 0.000014233 0.000214503 0.000066958 0.000010978 -0.000053214 -0.000020786 -0.000045445 0.000111908 -0.000087053 -0.000045966 0.000394089 -0.000105593 -0.000181690 -0.000156489 -0.000380556 0.000070505 0.000005696 -0.000015649 -0.000001665 0.000011001 0.000017634 -0.000036393 0.000005308 0.000010137 -0.000013601 -0.000020365 -0.000010900 0.000068906 -0.000048591 -0.000037540 0.000011110 -0.000000494 -0.000006197 0.000014626 -0.000018883 0.000011081 0.000013938 0.000007568 0.000001318 0.000039855 0.000009189 -0.000005037 0.000023680 -0.000036948 0.000019407 0.000033280 -0.000017818 0.000009250 -0.000013649 -0.000060399 0.000015235 -0.000022056 156.09449999999998 AuxInfo=1/0/N:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000273578 EM64L-G09RevD.01 13-Mar-2018 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:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15581.inp" -scrdir="/scratch/" chk=000273578-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273578 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| 0.000406 0.000130 0.013703 0.004571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.410732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.5933136422 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:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.010889 0.000000 5.549347 2.319089 0.000000 2.451915 4.422117 4.106950 0.000000 2.406523 3.084271 3.505409 1.567145 0.000000 3.361152 3.795781 2.936702 2.284294 2.474262 0.000000 1.489914 5.129521 5.011424 1.562058 2.368439 2.442884 0.000000 3.125465 2.405584 2.488994 2.455753 1.592736 1.558193 2.865754 0.000000 3.656606 4.393278 3.284572 1.547102 2.458147 1.555954 2.460608 2.421553 0.000000 2.531731 4.899230 4.455815 2.449317 2.946333 1.555473 1.567789 2.514007 2.397118 0.000000 1.487083 3.917803 4.865838 2.438717 1.536321 3.474337 2.406099 2.611157 3.692344 3.296815 0.000000 4.566560 1.407815 1.251133 3.536403 2.572360 2.564495 4.298301 1.515372 3.154033 3.886586 3.768636 0.000000 2.982452 5.141553 4.862027 1.100539 2.255248 3.342218 2.260611 3.451940 2.279023 3.432173 2.907504 4.364533 0.000000 3.356700 2.842623 3.429950 2.246548 1.102202 3.280581 3.374004 2.252220 2.992707 3.995015 2.199747 2.597505 2.554617 0.000000 4.373853 4.058107 2.773394 3.332676 3.466877 1.100175 3.454374 2.238883 2.266974 2.252901 4.493098 2.755928 4.346368 4.156256 0.000000 2.084943 6.217320 5.985988 2.263299 3.357081 3.328687 1.101366 3.950433 3.096484 2.248993 3.241497 5.355356 2.557656 4.273077 4.246756 0.000000 3.042950 2.539488 3.213831 3.228857 2.221184 2.221710 3.179163 1.105664 3.386391 2.689870 2.605123 2.123730 4.232563 2.944774 2.738512 4.258436 0.000000 4.199276 5.465275 4.146041 2.226555 3.460906 2.226475 2.786362 3.428766 1.104432 2.651767 4.529201 4.176489 2.699109 4.024557 2.681301 3.061156 4.301647 0.000000 4.501097 4.123145 2.718018 2.231044 2.771507 2.234706 3.460359 2.711213 1.102547 3.413723 4.223542 2.889793 2.707237 2.910702 2.674103 4.120880 3.797838 1.796096 0.000000 2.555483 4.967241 4.881293 3.292152 3.386186 2.249510 2.206990 2.776397 3.402157 1.103543 3.377585 4.160225 4.282816 4.464977 2.744035 2.866926 2.487893 3.743614 4.342992 0.000000 3.385250 5.856503 5.086748 3.105456 3.924446 2.193305 2.217966 3.486042 2.751429 1.105750 4.318207 4.727333 3.943993 4.926768 2.546032 2.428039 3.722874 2.547474 3.788593 1.791744 0.000000 2.124089 4.561682 5.604027 2.901038 2.194591 4.412590 3.065887 3.564605 4.331515 4.233351 1.108414 4.550070 2.959681 2.439492 5.465228 3.666508 3.660895 5.118599 4.763077 4.396363 5.179253 0.000000 2.114138 3.641755 5.010326 3.400940 2.222409 3.899243 3.218731 2.783555 4.450433 3.757260 1.104590 3.797989 3.979552 2.761633 4.782685 4.097639 2.365571 5.344508 4.931843 3.533970 4.834645 1.802521 0.000000 5.986659 0.996074 2.387483 5.210354 3.951086 4.525224 6.034887 3.273285 5.026800 5.756070 4.866269 1.972807 5.868377 3.549850 4.635773 7.111769 3.475929 6.069174 4.574702 5.864415 6.656105 5.436044 4.602849 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:9,10,11,6,4,5,7,8,12,2,3,1/CRV:9.3,11.1/rA:24OOO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;;s4;;s1s4;s5s6;s4s6;s6s7;s1s5;s2s3s8;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6861690 0.8175827 0.6670690 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= 4503 LenP2D= 16249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.47D-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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.865320941299 -574.941564751608 -0.076243810309 -574.997919834836 -0.056355083228 -574.482074415694 0.515845419142 -575.052688145708 -0.570613730015 -575.097737963413 -0.045049817705 -575.103731307655 -0.005993344241 -575.103900669009 -0.000169361354 -575.103925839375 -0.000025170367 -575.103927863544 -0.000002024169 -575.104201746721 -0.000273883176 -575.104202121217 -0.000000374496 -575.104201929236 0.000000191981 -575.104202174004 -0.000000244768 -575.104202182611 -0.000000008607 -575.104202182768 -0.000000000158 -575.104202182846 -0.000000000077 -575.104202182839 0.000000000006 -575.104202183 18 5.723899596889e+02 -2.861261758124e+03 9.551742826102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033366. 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= 1.16D+02 4.20D+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= 3.41D+01 1.69D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 7.65D-02 4.67D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 4.19D-05 5.36D-04. 44 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 3.43D-09 5.81D-06. 4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.37D-13 4.95D-08. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 1.88D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.102 1.828 100.275 1.420 -0.303 78.894 162.037 -4.958 182.244 6.088 -7.977 134.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.100S 2018-03-13T05:13:38.000+01:00 -18.81429 -18.77223 -18.75242 -10.04065 -9.94588 -9.94004 -9.92675 -9.92292 -9.91195 -9.91108 -9.89753 -9.89414 -1.02004 -0.93999 -0.92752 -0.80049 -0.71140 -0.67943 -0.63281 -0.62670 -0.57034 -0.51851 -0.50883 -0.48888 -0.47991 -0.44960 -0.42260 -0.41799 -0.40891 -0.39488 -0.38452 -0.38246 -0.35005 -0.34376 -0.32742 -0.31727 -0.30853 -0.30417 -0.29053 -0.28819 -0.28431 -0.27886 -0.26151 -0.23568 -0.19506 -0.05879 0.03230 0.05522 0.06811 0.08875 0.09058 0.10843 0.11510 0.11946 0.12919 0.13232 0.14091 0.14320 0.15320 0.15701 0.16385 0.17065 0.19459 0.19927 0.20552 0.21681 0.22776 0.23385 0.24410 0.25082 0.25842 0.27566 0.29262 0.30485 0.31743 0.32210 0.33584 0.35740 0.36687 0.37284 0.37817 0.38854 0.40783 0.42562 0.42760 0.43255 0.43811 0.45040 0.45868 0.47525 0.47902 0.50067 0.51450 0.52542 0.54057 0.55965 0.58547 0.60157 0.64370 0.66995 0.70725 0.73932 0.77831 0.81315 0.82228 0.83747 0.86113 0.89136 0.93026 0.95094 0.97733 0.98641 1.00812 1.04080 1.05215 1.06295 1.06848 1.09617 1.13288 1.14280 1.17204 1.19584 1.23003 1.23399 1.25048 1.29851 1.40565 1.41486 1.47658 1.59200 1.70891 1.78858 22.38621 22.48522 22.54485 22.58629 22.61800 22.64624 22.66302 22.67345 22.67788 41.45732 41.52863 41.55618 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 -0.248320 -0.421705 -0.224114 -0.219692 -0.247088 -0.202131 -0.105605 -0.145570 -0.510223 -0.482459 -0.349536 0.108621 0.259333 0.269825 0.268624 0.247291 0.262278 0.221753 0.261569 0.235179 0.220217 0.203206 0.221079 0.377469 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 -0.248320 -0.044236 -0.224114 0.039641 0.022737 0.066493 0.141686 0.116708 -0.026901 -0.027064 0.074749 0.108621 0.00000 2.31193155e-01 7.59060527e-02 3.56965171e-01 1.04101858e+02 1.82834583e+00 1.00275031e+02 1.42010403e+00 -3.03274137e-01 7.88940005e+01 -9.9936 -0.0011 -0.0009 -0.0008 14.0175 23.0276 30.5021 87.2417 151.2189 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 29.6015 86.9667 151.2112 169.5406 301.8922 321.1815 363.9424 388.7933 449.6901 546.2030 547.4265 579.6697 620.2196 680.3775 698.2281 762.4701 770.9693 805.8351 843.6863 877.4572 888.4336 898.7953 928.8424 943.2664 956.2650 963.1284 978.6092 985.2802 1011.8007 1037.4695 1048.3673 1062.7273 1078.8137 1106.9221 1121.0514 1148.6889 1161.0334 1183.9759 1207.7945 1233.0538 1243.8798 1254.1355 1264.3055 1272.6583 1279.1345 1296.4298 1305.1580 1306.7633 1340.5828 1353.6964 1454.1207 1488.7189 1490.5648 1656.9442 2979.0459 3007.2310 3022.1765 3025.0583 3052.0160 3059.9822 3064.9532 3081.1974 3085.6340 3092.7837 3095.4797 3507.9844 9.3134 4.7962 4.4623 4.0444 4.8763 2.4351 4.4147 2.4092 2.0290 4.7201 3.7643 1.8124 2.6778 3.0825 4.7694 4.6315 3.0020 4.3967 2.5555 3.1282 3.1990 3.9158 2.1094 2.2335 2.2573 2.5680 2.1031 1.6163 2.0625 1.7885 1.8494 1.7850 1.4986 1.1631 1.3456 1.7661 1.3576 1.5466 1.9032 1.4018 1.6277 1.4718 1.5037 1.4618 1.4003 1.4789 1.5203 1.5705 1.3474 1.8486 1.0874 1.0857 1.0993 8.5646 1.0627 1.0620 1.0638 1.0820 1.1020 1.0880 1.0894 1.1014 1.0890 1.1037 1.0953 1.0639 0.0048 0.0214 0.0601 0.0685 0.2618 0.1480 0.3445 0.2146 0.2417 0.8297 0.6646 0.3588 0.6069 0.8407 1.3700 1.5864 1.0513 1.6822 1.0717 1.4190 1.4877 1.8638 1.0722 1.1709 1.2162 1.4035 1.1867 0.9245 1.2440 1.1342 1.1976 1.1878 1.0276 0.8396 0.9963 1.3730 1.0782 1.2773 1.6358 1.2557 1.4838 1.3640 1.4162 1.3949 1.3499 1.4644 1.5258 1.5800 1.4267 1.9959 1.3547 1.4177 1.4390 13.8540 5.5568 5.6585 5.7246 5.8337 6.0481 6.0021 6.0295 6.1607 6.1092 6.2203 6.1836 7.7141 1.2274 5.5172 1.4715 1.1868 6.1763 0.5677 7.4300 1.3513 3.6651 14.3381 19.3552 64.1648 36.2293 53.2295 2.2114 4.2790 11.3583 3.4864 4.1301 3.2453 4.2603 6.0987 3.7475 14.6598 24.7642 5.5950 76.9026 13.4410 72.7864 22.5568 72.2161 76.8951 2.8101 0.5743 19.9802 14.4771 1.8843 9.8796 2.9999 6.8795 3.6075 0.6024 1.8344 3.5342 1.5021 3.8773 13.3363 19.8840 0.6505 32.8793 11.7552 1.5904 14.4208 213.5540 77.2218 29.5947 37.9183 1.0976 34.0299 17.1472 25.9736 16.9911 65.2801 35.5900 7.3956 21.4445 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.09 -0.10 0.06 0.46 0.10 -0.12 -0.49 0.00 0.09 0.02 0.00 0.06 -0.06 0.00 -0.03 0.09 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.08 0.11 -0.01 -0.08 0.08 0.00 0.02 -0.13 0.01 -0.03 -0.04 0.00 0.16 0.01 0.01 0.12 -0.09 0.00 -0.06 0.14 0.00 0.03 0.05 0.00 -0.09 -0.04 0.01 0.08 0.18 0.00 0.12 0.12 -0.01 -0.15 0.04 -0.01 -0.09 0.16 -0.01 0.07 -0.17 0.00 -0.03 -0.17 -0.08 0.04 0.37 0.25 0.05 -0.21 -0.12 0.07 -0.11 0.05 0.08 -0.09 -0.09 -0.03 0.02 0.00 -0.07 0.14 -0.02 -0.06 0.08 0.01 0.05 -0.08 -0.05 -0.04 0.08 -0.10 -0.05 0.06 0.00 -0.08 0.01 0.08 0.01 0.19 -0.03 0.04 -0.04 -0.17 -0.04 -0.01 0.01 -0.19 0.18 0.01 -0.06 0.12 -0.06 0.19 -0.15 -0.15 -0.03 0.10 -0.12 -0.04 0.04 -0.14 -0.05 0.12 0.05 -0.16 -0.04 -0.02 -0.08 0.10 -0.09 -0.18 0.26 0.19 0.19 0.39 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