Gaussian 09 GINC-KIMIK2028 CBGUSER 000229371 EM64L-G09RevD.01 5-Jan-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 208.17059999999992 0 1 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8034.inp" -scrdir="/scratch/" chk=000229371.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 000229371 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 29 3 5 6 18 4 19 20 7 21 8 10 9 11 22 23 24 12 25 13 26 14 27 15 28 16 30 17 31 16 32 17 33 34 35 1.4472 0.9729 1.541 1.5171 1.5188 1.1247 1.5371 1.1106 1.1067 1.5234 1.1141 1.4053 1.4019 1.4034 1.4025 1.0932 1.0997 1.0975 1.3965 1.0887 1.3976 1.0881 1.3982 1.0889 1.3973 1.0891 1.399 1.089 1.3982 1.0888 1.3974 1.0889 1.3984 1.0888 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 5 5 6 2 2 2 4 4 19 1 1 1 3 3 7 2 2 8 2 2 9 4 4 4 22 22 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 5 6 18 6 18 18 4 19 20 19 20 20 3 7 21 7 21 21 8 10 10 9 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 110.7762 114.1952 109.0776 107.0676 110.519 107.3765 108.3918 112.8394 109.1867 110.3136 108.9443 110.1594 105.0925 109.848 103.7002 107.346 112.5605 111.5287 111.436 118.4751 122.3025 119.2196 119.3538 121.1674 119.4719 112.0029 110.145 111.5262 108.2609 108.5313 106.1498 120.3288 120.0567 119.612 120.165 120.2666 119.5682 120.2901 120.2201 119.4898 120.1663 120.0221 119.8092 120.2161 119.8443 119.9395 120.2218 119.8115 119.9667 120.2871 119.7588 119.9541 120.249 119.7991 119.9518 119.6568 120.1355 120.2076 119.7259 120.1374 120.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 5 5 5 6 6 6 18 18 18 3 3 6 6 18 18 3 3 5 5 18 18 2 2 2 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 7 21 4 19 20 4 19 20 4 19 20 8 10 8 10 8 10 9 11 9 11 9 11 1 7 21 1 7 21 1 7 21 22 23 24 22 23 24 22 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 57.1799 177.6992 -64.2515 -64.148 174.5503 59.5395 171.6577 50.3561 -64.6548 54.5665 -66.7352 178.2539 152.585 -28.0253 -83.9957 95.394 34.046 -146.5643 -100.5379 78.4985 133.129 -47.8346 15.7105 -165.2531 -77.5761 167.4232 41.3147 43.863 -71.1377 162.7537 158.6513 43.6506 -82.4579 172.1493 51.6042 -65.9885 -69.1846 170.2704 52.6776 56.9739 -63.5711 178.8361 179.7538 0.325 0.3448 -179.084 -179.819 0.2121 -0.4337 179.5974 179.1475 -0.7029 0.0946 -179.7558 -179.1692 1.3948 -0.1339 -179.5699 -0.0185 -179.9419 179.4128 -0.5105 -0.0283 179.9785 179.8231 -0.1701 0.1974 -179.852 -179.8335 0.1171 0.1073 -179.8061 179.5445 -0.3689 -0.2215 179.8836 179.7018 -0.1931 0.0006 179.9469 179.9938 -0.0599 0.1325 -179.9727 -179.8179 0.0768 -0.0401 -179.9864 179.8732 -0.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8862 LenP2D= 29264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00258 0.00316 0.00437 0.00621 0.01048 0.01436 0.01626 0.02039 0.02058 0.02080 0.02087 0.02091 0.02098 0.02107 0.02111 0.02114 0.02115 0.02116 0.02118 0.02119 0.02122 0.02139 0.02224 0.03553 0.04367 0.04549 0.04738 0.05023 0.05609 0.05725 0.05853 0.06389 0.07566 0.08772 0.12501 0.15438 0.15904 0.15967 0.15996 0.16000 0.16000 0.16000 0.16002 0.16002 0.16010 0.16022 0.16043 0.16158 0.16477 0.17105 0.19101 0.19544 0.20824 0.21966 0.21996 0.22007 0.22029 0.23206 0.23678 0.23897 0.24883 0.26693 0.29381 0.29912 0.30050 0.31091 0.32032 0.32335 0.32788 0.32878 0.33208 0.33746 0.34223 0.34426 0.34815 0.34937 0.34946 0.34952 0.34956 0.34990 0.35029 0.35073 0.35109 0.35204 0.37500 0.41523 0.41631 0.41892 0.42301 0.45072 0.45404 0.45570 0.45759 0.45877 0.46058 0.46452 0.47557 0.52577 RFO step: Lambda=-2.40027846D-08. 1 2 0.00116634 0.00000078 0.00000048 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.79971 1.87494 2.94870 2.89409 2.90994 2.09424 2.93130 2.09231 2.09423 2.89494 2.09913 2.68331 2.68311 2.68342 2.67872 2.08908 2.08497 2.08748 2.67015 2.07424 2.66784 2.07467 2.67032 2.07183 2.67197 2.06970 2.67210 2.07088 2.67289 2.07127 2.67186 2.07125 2.67081 2.07151 2.07049 2.07078 1.89164 1.98878 1.90954 1.84413 1.98046 1.87236 1.85831 1.99072 1.87449 1.92512 1.90571 1.90508 1.85780 1.94611 1.84838 1.89787 1.95328 1.90408 1.91283 2.08327 2.13899 2.06075 2.07254 2.14410 2.06588 1.93362 1.93103 1.91774 1.89820 1.89366 1.88856 2.11567 2.07910 2.08833 2.11336 2.08167 2.08814 2.11136 2.09054 2.08128 2.10694 2.08976 2.08629 2.09517 2.09220 2.09581 2.09530 2.09271 2.09516 2.09950 2.09000 2.09368 2.10141 2.08876 2.09299 2.08391 2.09981 2.09946 2.08345 2.09949 2.10022 1.31055 -2.84397 -0.78960 -0.93515 -3.04946 1.21595 3.11031 0.99601 -1.02176 1.11594 -0.99836 -3.01614 2.48191 -0.68016 -1.60032 1.52080 0.44716 -2.71491 -1.41436 1.68748 2.62649 -0.55486 0.57083 -2.61051 -0.74694 -2.81381 1.34956 1.34994 -0.71693 -2.83675 -2.90888 1.30744 -0.81238 -3.08653 1.09001 -0.99427 -0.96246 -3.06911 1.12980 1.15231 -0.95434 -3.03862 3.12186 -0.00624 -0.00017 -3.12828 -3.12197 0.02111 -0.00061 -3.14071 3.09712 -0.04954 -0.00652 3.13000 -3.09587 0.06641 0.00612 -3.11479 0.00076 -3.14142 3.12880 -0.01338 0.00155 3.13723 -3.13495 0.00073 0.00079 -3.13981 3.14090 0.00030 -0.00078 -3.13658 3.12017 -0.01562 -0.00058 3.13909 -3.14158 -0.00191 0.00391 3.13773 -3.13176 0.00205 -0.00019 -3.13986 3.14041 0.00074 -0.00430 -3.13811 3.13148 -0.00233 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00002 -0.00005 -0.00002 0.00004 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-0.00015 -0.00024 -0.00032 -0.00019 -0.00010 -0.00017 -0.00015 -0.00022 -0.00013 -0.00020 0.00134 0.00149 0.00146 0.00161 0.00139 0.00154 0.00094 0.00088 0.00086 0.00097 0.00091 0.00089 0.00083 0.00077 0.00075 -0.00082 -0.00082 -0.00070 -0.00065 -0.00065 -0.00053 -0.00066 -0.00067 -0.00054 -0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00011 -0.00007 -0.00018 0.00018 0.00012 0.00003 -0.00003 -0.00018 -0.00021 -0.00003 -0.00006 0.00005 0.00005 0.00006 0.00006 -0.00002 0.00000 0.00004 0.00006 0.00005 0.00006 0.00015 0.00016 0.00002 0.00002 0.00005 0.00005 -0.00008 -0.00010 -0.00008 -0.00009 0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00005 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 2.79986 1.87500 2.94873 2.89405 2.90998 2.09423 2.93127 2.09233 2.09427 2.89485 2.09915 2.68338 2.68303 2.68345 2.67868 2.08907 2.08499 2.08751 2.67012 2.07423 2.66784 2.07468 2.67037 2.07184 2.67200 2.06971 2.67215 2.07089 2.67292 2.07128 2.67183 2.07125 2.67081 2.07152 2.07049 2.07078 1.89155 1.98869 1.90961 1.84415 1.98039 1.87245 1.85831 1.99077 1.87445 1.92520 1.90577 1.90504 1.85768 1.94623 1.84829 1.89778 1.95341 1.90401 1.91282 2.08325 2.13893 2.06083 2.07245 2.14418 2.06589 1.93373 1.93091 1.91786 1.89821 1.89364 1.88846 2.11561 2.07909 2.08841 2.11336 2.08170 2.08812 2.11134 2.09050 2.08135 2.10693 2.08980 2.08628 2.09518 2.09225 2.09576 2.09529 2.09272 2.09516 2.09948 2.08999 2.09372 2.10143 2.08877 2.09298 2.08395 2.09975 2.09948 2.08345 2.09951 2.10020 1.30886 -2.84548 -0.79121 -0.93546 -3.04985 1.21569 3.11012 0.99573 -1.02192 1.11570 -0.99868 -3.01633 2.48181 -0.68033 -1.60046 1.52058 0.44703 -2.71511 -1.41303 1.68897 2.62794 -0.55325 0.57223 -2.60897 -0.74600 -2.81293 1.35041 1.35091 -0.71602 -2.83586 -2.90805 1.30821 -0.81163 -3.08735 1.08919 -0.99497 -0.96311 -3.06976 1.12926 1.15165 -0.95500 -3.03916 3.12181 -0.00630 -0.00015 -3.12827 -3.12197 0.02101 -0.00068 -3.14088 3.09730 -0.04942 -0.00649 3.12998 -3.09605 0.06620 0.00608 -3.11485 0.00082 -3.14137 3.12886 -0.01332 0.00153 3.13723 -3.13491 0.00079 0.00084 -3.13975 3.14105 0.00047 -0.00076 -3.13656 3.12022 -0.01558 -0.00066 3.13900 3.14153 -0.00200 0.00392 3.13770 -3.13178 0.00201 -0.00016 -3.13981 3.14043 0.00077 -0.00431 -3.13809 3.13148 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.005376 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.830234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 29 3 5 6 18 4 19 20 7 21 8 10 9 11 22 23 24 12 25 13 26 14 27 15 28 16 30 17 31 16 32 17 33 34 35 1.4815 0.9922 1.5604 1.5315 1.5399 1.1082 1.5512 1.1072 1.1082 1.5319 1.1108 1.4199 1.4198 1.42 1.4175 1.1055 1.1033 1.1046 1.413 1.0976 1.4118 1.0979 1.4131 1.0964 1.4139 1.0952 1.414 1.0959 1.4144 1.0961 1.4139 1.0961 1.4133 1.0962 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 5 5 6 2 2 2 4 4 19 1 1 1 3 3 7 2 2 8 2 2 9 4 4 4 22 22 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 5 6 18 6 18 18 4 19 20 19 20 20 3 7 21 7 21 21 8 10 10 9 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 108.3829 113.9486 109.4087 105.6608 113.4721 107.2786 106.4735 114.06 107.4003 110.3015 109.1889 109.1532 106.4443 111.504 105.9043 108.7401 111.9148 109.0957 109.5972 119.3627 122.555 118.0722 118.748 122.8479 118.3662 110.7885 110.6399 109.8786 108.7589 108.4986 108.2064 121.2191 119.1236 119.6527 121.0867 119.2709 119.6417 120.9721 119.779 119.2488 120.719 119.7346 119.5358 120.0447 119.8745 120.0808 120.0516 119.9036 120.0439 120.2923 119.7484 119.9592 120.4021 119.6773 119.9198 119.3995 120.3105 120.2899 119.3729 120.2917 120.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 29 29 29 5 5 5 6 6 6 18 18 18 3 3 6 6 18 18 3 3 5 5 18 18 2 2 2 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 7 21 4 19 20 4 19 20 4 19 20 8 10 8 10 8 10 9 11 9 11 9 11 1 7 21 1 7 21 1 7 21 22 23 24 22 23 24 22 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 75.0888 -162.9477 -45.2408 -53.5804 -174.7211 69.6689 178.2079 57.0672 -58.5428 63.9388 -57.2019 -172.8119 142.203 -38.9702 -91.6914 87.1354 25.6205 -155.5527 -81.0371 96.6853 150.4866 -31.791 32.7064 -149.5712 -42.7966 -161.2194 77.3238 77.3459 -41.0769 -162.5337 -166.6666 74.9106 -46.5462 -176.845 62.4531 -56.9676 -55.1449 -175.8468 64.7325 66.0225 -54.6794 -174.1001 178.8695 -0.3578 -0.0098 -179.237 -178.8758 1.2095 -0.0347 -179.9493 177.4521 -2.8385 -0.3734 179.336 -177.3802 3.8048 0.3504 -178.4646 0.0437 -179.9899 179.267 -0.7666 0.0888 179.7503 -179.6196 0.042 0.0454 -179.8978 179.9604 0.0173 -0.0445 -179.7126 178.7728 -0.8952 -0.033 179.8569 180.0007 -0.1094 0.2241 179.7786 -179.4369 0.1175 -0.0109 -179.9008 179.9321 0.0422 -0.2464 -179.8006 179.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152351 0.000000 2.442877 1.541042 0.000000 1.447180 2.564461 1.537130 0.000000 3.964421 1.517137 2.567671 3.134788 0.000000 4.400821 1.518834 2.492328 3.876796 2.494784 0.000000 2.336548 3.910686 2.545663 1.523421 4.430556 5.037056 0.000000 4.731859 2.511847 3.811775 4.199385 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4.387862 5.245501 5.248606 2.856937 5.184484 6.688150 2.448803 6.479450 2.451817 5.079718 1.414015 7.471518 1.413886 6.293853 0.000000 7.126783 4.391726 5.090452 6.619612 5.234750 2.853291 7.483520 5.878889 2.448194 5.836871 2.453441 6.935988 1.414434 6.899857 1.413333 7.397193 0.000000 2.578382 1.108221 2.143956 2.833129 2.140516 2.137101 4.090389 2.612929 2.624806 3.427340 3.407382 4.011559 4.017148 4.583669 4.567025 4.822265 4.816769 0.000000 2.899070 2.166563 1.107201 2.181982 3.512284 2.707864 2.656537 4.614235 2.936617 4.130242 3.806382 5.891244 4.115839 5.517949 4.775696 6.274007 4.908846 2.415048 0.000000 3.441698 2.205198 1.108217 2.182271 2.935227 2.765679 2.919599 4.318044 3.654027 2.937043 3.270271 5.343987 4.687493 4.300848 4.393572 5.342071 5.000046 3.074973 1.774468 0.000000 2.118093 2.996962 2.183445 1.110809 2.933925 4.356010 2.173069 3.940164 5.320981 2.802060 5.025661 4.656193 6.604263 3.737304 6.368523 4.575851 7.059010 3.423576 3.079106 2.424107 0.000000 3.386632 4.303435 2.775845 2.184283 4.964735 5.219440 1.105496 6.150899 5.748821 4.894863 5.959612 7.080375 6.841894 6.016767 7.020416 7.026669 7.416878 4.684625 2.861383 2.716163 2.561217 0.000000 2.673882 4.767122 3.514243 2.180762 5.200951 6.017808 1.103321 6.087513 6.553873 5.273326 6.933258 6.904466 7.817059 6.194759 8.138843 6.955975 8.535906 4.841271 3.717687 3.874166 2.484264 1.795530 0.000000 2.616877 4.148068 2.838401 2.172072 5.079423 5.132035 1.104648 6.024724 5.331863 5.481419 6.214685 7.123791 6.517371 6.667864 7.258758 7.410040 7.396207 4.093335 2.507652 3.387563 3.088019 1.793680 1.788619 0.000000 3.888810 2.731104 4.108092 4.434722 2.176735 3.472344 5.903217 1.097640 4.210366 3.430425 4.154174 2.176229 5.336512 3.913128 5.291436 3.440927 5.805546 2.371319 4.698346 4.800133 4.528560 6.548154 6.401552 6.126435 0.000000 4.465932 2.726380 3.272825 4.461254 4.127471 2.178581 5.222278 4.667572 1.097869 5.251896 3.432224 6.061442 2.175201 6.522316 3.912506 6.871568 3.440592 2.397504 2.726531 3.922437 5.282057 5.577402 6.185383 4.830979 4.242820 0.000000 4.190571 2.809122 2.783268 3.201201 2.182707 3.493512 4.355625 3.433674 4.844567 1.096365 3.383071 3.917103 5.816502 2.170880 4.666957 3.439056 5.748004 3.801874 3.821813 2.288028 2.607951 4.260269 4.944342 5.138655 4.343014 5.336480 0.000000 5.547181 2.817858 3.629535 4.837836 2.689440 2.179207 6.044168 3.585337 3.433185 2.680395 1.095239 4.293548 3.917716 3.569213 2.173850 4.291516 3.441037 3.768020 4.240836 3.280538 4.753935 5.975168 6.898188 6.455773 4.141764 4.342064 2.672955 0.000000 0.992178 2.715578 2.802502 2.026457 2.717120 4.225661 3.257659 2.972796 4.917391 3.503429 5.258110 3.891508 6.323154 4.309339 6.592203 4.479139 7.052150 2.353578 3.402151 3.696967 2.286138 4.145592 3.486980 3.578957 3.068186 4.581603 3.939474 5.221415 0.000000 5.503854 4.725163 5.927785 5.954832 3.456493 5.469547 7.452421 2.177151 6.466033 3.916655 5.660593 1.095862 7.460323 3.437188 6.772559 2.180299 7.601573 4.692177 6.767038 6.368658 5.596998 8.034443 7.722850 7.938494 2.501917 6.671089 5.012959 5.203629 4.529083 0.000000 6.913652 4.723801 5.278048 6.688274 5.944663 3.454865 7.345316 6.472588 2.176539 6.873263 3.918719 7.739953 1.096070 8.078418 3.436689 8.467952 2.180452 4.704460 4.708083 5.535530 7.415968 7.448479 8.391399 6.944737 6.086313 2.501181 6.841453 5.013713 6.998822 8.307585 0.000000 5.720068 4.762900 5.092584 5.099734 3.453670 5.472410 6.294886 3.911586 6.885612 2.176039 5.108660 3.436575 7.799361 1.096059 6.283123 2.179039 7.544792 5.548244 6.183100 4.760919 4.195566 6.306310 6.565194 7.200147 5.009172 7.406161 2.492622 4.117620 5.159111 4.345947 8.864547 0.000000 7.651081 4.771512 5.497602 6.936897 5.048413 3.449630 7.941310 5.739959 3.910825 5.173583 2.176167 6.449057 3.436143 5.948706 1.096194 6.547246 2.178229 5.526798 5.711506 5.089515 7.040793 7.739775 8.920701 8.150375 6.016858 5.008653 5.036637 2.496651 7.428882 7.183783 4.345279 6.370959 0.000000 6.264934 5.483474 6.309885 6.226982 3.952589 6.244537 7.622608 3.443417 7.538378 3.445436 6.046578 2.182588 8.486140 2.182251 7.191089 1.095654 8.339112 5.894656 7.352085 6.364075 5.475773 7.947822 7.802329 8.389627 4.347436 7.945502 4.342867 5.200311 5.408148 2.516248 9.486805 2.513864 7.340127 0.000000 8.204308 5.487422 6.143505 7.682298 6.301915 3.949096 8.486865 6.903148 3.442679 6.853701 3.447220 7.907473 2.182891 7.863951 2.182350 8.349635 1.095808 5.889401 5.905682 6.000245 8.124947 8.368149 9.554337 8.363568 6.806632 4.346811 6.735575 4.345729 8.142693 8.531491 2.515927 8.461590 2.513529 9.250559 0.000000 0.5347860 0.3612167 0.2532233 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8844 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.450611815552 -694.557974490924 -0.107362675372 -694.756020958838 -0.198046467913 -694.763138445905 -0.007117487068 -694.768916092603 -0.005777646698 -694.769324040411 -0.000407947808 -694.769352460255 -0.000028419845 -694.769356028040 -0.000003567785 -694.769379219490 -0.000023191449 -694.769379324517 -0.000000105027 -694.769379442625 -0.000000118109 -694.769379567237 -0.000000124612 -694.769379570053 -0.000000002816 -694.769379570249 -0.000000000196 -694.769379570263 -0.000000000013 -694.769379570276 -0.000000000014 -694.769379570 16 6.918092711656e+02 -3.907228860736e+03 1.374623936719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60162744e-01 6.30797199e-01 2.53221630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005269099 -0.018009605 -0.015158501 0.000055780 -0.003145292 -0.005460672 0.000339875 -0.003462937 0.006042117 0.001775689 -0.001507712 0.006749913 -0.000592108 -0.007128725 -0.007059612 0.006353003 -0.000361215 -0.009289290 0.005920461 -0.002111790 0.000761610 -0.001000536 0.000913696 -0.002438998 -0.000494003 -0.000984351 -0.002716969 0.000005934 -0.003585051 0.004486115 0.003399946 0.000408254 0.005596963 0.000260719 0.008839636 -0.006555988 -0.007504813 -0.002055177 -0.007743180 0.003604963 -0.000475545 0.009726396 -0.002009609 0.001977292 0.009384028 0.005409209 0.007969482 0.003364143 -0.010112798 0.001368944 0.001394311 -0.003665030 0.001028321 0.006892054 0.003411993 0.000949975 -0.000987279 0.000041469 0.001353590 0.000196269 -0.002510341 -0.001091843 0.006782736 0.000695280 0.002680443 0.007252232 0.003345709 0.000990808 -0.001168022 -0.005765506 -0.001518539 -0.000637878 -0.002610072 -0.001035389 -0.004956677 0.002988601 -0.001471207 -0.005176104 0.000642288 -0.003247897 0.002246395 0.002688473 0.001568667 0.002803616 -0.005342535 0.011302519 -0.009481442 0.000670730 0.003986303 -0.002730725 -0.003607208 -0.000628474 -0.003547907 0.002288494 0.000001090 0.004418855 -0.001654993 0.001404807 0.004451900 0.003084843 0.004186443 0.001702647 -0.005383005 0.000890478 0.000856944 0.018009605 0.004867241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.778419436063 -694.778565795650 -0.000146359587 -694.778566172901 -0.000000377252 -694.778552107645 0.000014065256 -694.778551711029 0.000000396617 -694.778552509429 -0.000000798401 -694.778552614283 -0.000000104854 -694.778552632872 -0.000000018589 -694.778552633472 -0.000000000600 -694.778552633595 -0.000000000123 -694.778552633597 -0.000000000002 -694.778552634 11 6.910520785543e+02 -3.890466359221e+03 1.366739708071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85945 0.94575 0.92195 1.32375 1.04843 1.05915 0.52609 0.28414 0.35517 1.17427 0.81393 0.71385 0.71189 0.85895 0.86006 0.92314 0.06969 0.06051 0.22352 1.17433 0.81410 0.72550 0.63747 0.87581 0.86546 0.91161 0.10267 0.13799 0.22238 1.17448 0.81410 0.74321 0.54299 0.89206 0.90282 0.73312 0.11255 0.08443 0.01440 1.17441 0.81386 0.75098 0.44189 0.80523 0.87221 0.89903 0.09458 -0.08197 -0.22041 1.17443 0.81386 0.75539 0.41631 0.89157 0.80935 0.86646 -0.14650 0.06222 -0.11797 1.17424 0.81430 0.72677 0.69123 0.92947 0.86256 0.92267 0.24021 0.13082 0.22302 1.17439 0.81402 0.75106 0.56090 0.81567 0.87705 0.91886 0.20644 0.09426 0.23107 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0.25674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.456251 -0.409817 -0.467309 -0.014161 0.450205 0.474880 -0.715272 -0.443712 -0.433240 -0.406670 -0.386504 -0.230151 -0.234917 -0.251877 -0.238537 -0.241941 -0.244392 0.242453 0.227829 0.212169 0.213144 0.204922 0.231878 0.226259 0.242499 0.234986 0.246674 0.253911 0.353136 0.228082 0.224010 0.227534 0.222632 0.230342 0.227205 0.00000 -7.09967618e-02 4.41131302e-01 5.60467418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1805 1.1212 1.4246 1.8219 -99.4351 -100.7415 -97.8172 7.3443 5.7884 -2.5480 -0.1038 -1.4103 1.5140 7.3443 5.7884 -2.5480 -65.6406 25.3670 -2.3712 10.2134 22.6268 12.4560 -10.1533 20.5097 1.3719 -22.3519 -3214.3161 -2093.3098 -658.9330 -16.4866 37.0234 18.7067 -203.1019 36.1394 -183.0128 -908.2433 -663.7799 -470.4140 -27.6659 39.1787 21.1157 0 -694.7785526 8.377E-9 1.491E-5 -0.0771609,-1.0484905,1.1256514,5.4602777,4.3035386,-1.8943418 C01 [X(C16H18O1)] -0.0709968 0.4411313 0.5604674 @ 0.000036179 -0.000039254 0.000000999 -0.000016021 -0.000005230 -0.000035536 0.000035981 0.000031316 0.000014590 -0.000011101 -0.000028931 -0.000006141 0.000014657 -0.000014361 0.000052450 0.000003273 0.000023670 0.000023563 -0.000016353 0.000035773 0.000021762 0.000005317 0.000026332 -0.000035893 -0.000000795 -0.000009644 -0.000004350 -0.000013818 -0.000012286 -0.000021694 0.000015594 -0.000006111 -0.000017982 -0.000013704 -0.000014572 -0.000024758 0.000003044 -0.000003272 -0.000007806 0.000010299 0.000025722 -0.000006172 -0.000004115 0.000005551 0.000000185 -0.000000141 -0.000010409 0.000015073 -0.000002765 0.000000911 0.000007172 -0.000002738 -0.000003928 0.000004668 -0.000015969 -0.000006648 0.000008688 0.000001037 -0.000005725 0.000017248 -0.000000782 0.000003107 0.000012867 0.000002376 -0.000002205 0.000004265 0.000005041 -0.000001306 -0.000002728 -0.000001932 -0.000016509 -0.000001148 -0.000001862 -0.000009600 -0.000004794 -0.000000399 -0.000007428 -0.000000509 -0.000009873 -0.000005586 -0.000000034 0.000001328 0.000006066 0.000004947 -0.000021719 0.000024582 0.000000764 0.000001593 0.000003453 -0.000007789 -0.000003079 -0.000005004 0.000002796 0.000001102 0.000002034 -0.000003136 -0.000002054 0.000008010 0.000000300 0.000004839 0.000005737 -0.000015103 -0.000002443 0.000005744 0.000003237 208.17059999999992 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229371 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8831.inp" -scrdir="/scratch/" chk=000229371-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 000229371 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000059 0.062868 0.016977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.737183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.8960359073 206 480 206 61 61 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916002 0.000000 2.507178 1.560384 0.000000 1.481541 2.610465 1.551175 0.000000 3.308767 1.531484 2.592351 3.087449 0.000000 4.366229 1.539872 2.530400 3.942351 2.568126 0.000000 2.405346 3.936622 2.554754 1.531935 4.594230 5.059852 0.000000 3.823980 2.548388 3.813152 4.087606 1.419945 3.420726 5.614819 0.000000 4.907678 2.547736 3.264971 4.663938 3.819967 1.420003 5.546201 4.467416 0.000000 3.999767 2.588741 3.064404 3.380170 1.419839 3.423400 4.756451 2.435092 4.805577 0.000000 5.485899 2.597786 3.462028 4.862204 3.011103 1.417515 5.987882 3.865165 2.436887 3.407055 0.000000 4.820300 3.859490 4.987517 5.066625 2.468320 4.665979 6.578020 1.412983 5.791082 2.820816 4.822958 0.000000 6.309282 3.859436 4.510336 5.980973 4.993265 2.465700 6.769274 5.596038 1.411762 5.848574 2.822686 6.828226 0.000000 4.959298 3.884496 4.438055 4.511657 2.465305 4.666722 5.858681 2.815544 6.055582 1.413074 4.462178 2.441590 7.036646 0.000000 6.769771 3.891495 4.654557 6.137167 4.403465 2.460952 7.136525 5.126575 2.814665 4.763912 1.413947 6.027127 2.441144 5.720382 0.000000 5.318069 4.387862 5.245501 5.248606 2.856937 5.184485 6.688150 2.448803 6.479450 2.451817 5.079717 1.414015 7.471518 1.413886 6.293853 0.000000 7.126782 4.391726 5.090453 6.619612 5.234750 2.853291 7.483521 5.878889 2.448194 5.836871 2.453442 6.935988 1.414434 6.899857 1.413334 7.397194 0.000000 2.578382 1.108222 2.143956 2.833129 2.140517 2.137102 4.090390 2.612929 2.624805 3.427341 3.407383 4.011559 4.017147 4.583670 4.567025 4.822265 4.816769 0.000000 2.899069 2.166563 1.107202 2.181982 3.512283 2.707864 2.656538 4.614234 2.936617 4.130242 3.806382 5.891243 4.115838 5.517948 4.775696 6.274007 4.908846 2.415047 0.000000 3.441698 2.205198 1.108217 2.182271 2.935227 2.765679 2.919599 4.318043 3.654026 2.937043 3.270271 5.343987 4.687492 4.300848 4.393572 5.342071 5.000046 3.074973 1.774469 0.000000 2.118093 2.996962 2.183445 1.110811 2.933925 4.356011 2.173070 3.940164 5.320982 2.802060 5.025661 4.656193 6.604264 3.737304 6.368523 4.575850 7.059011 3.423577 3.079107 2.424108 0.000000 3.386631 4.303435 2.775845 2.184284 4.964735 5.219441 1.105495 6.150898 5.748821 4.894863 5.959613 7.080375 6.841894 6.016768 7.020416 7.026669 7.416879 4.684625 2.861383 2.716164 2.561217 0.000000 2.673881 4.767122 3.514243 2.180762 5.200950 6.017808 1.103321 6.087512 6.553872 5.273326 6.933258 6.904466 7.817059 6.194759 8.138842 6.955975 8.535906 4.841271 3.717687 3.874166 2.484264 1.795529 0.000000 2.616876 4.148068 2.838400 2.172071 5.079422 5.132035 1.104648 6.024723 5.331863 5.481418 6.214685 7.123790 6.517371 6.667863 7.258758 7.410039 7.396207 4.093335 2.507652 3.387563 3.088020 1.793679 1.788618 0.000000 3.888810 2.731104 4.108092 4.434722 2.176736 3.472344 5.903217 1.097641 4.210366 3.430425 4.154174 2.176229 5.336512 3.913129 5.291437 3.440928 5.805546 2.371319 4.698345 4.800133 4.528560 6.548154 6.401551 6.126434 0.000000 4.465932 2.726380 3.272826 4.461254 4.127471 2.178582 5.222279 4.667572 1.097869 5.251896 3.432225 6.061442 2.175201 6.522316 3.912506 6.871568 3.440592 2.397503 2.726531 3.922437 5.282058 5.577403 6.185383 4.830979 4.242820 0.000000 4.190571 2.809122 2.783267 3.201201 2.182707 3.493512 4.355626 3.433673 4.844566 1.096364 3.383071 3.917102 5.816502 2.170880 4.666956 3.439056 5.748005 3.801875 3.821813 2.288029 2.607951 4.260269 4.944343 5.138655 4.343014 5.336480 0.000000 5.547181 2.817858 3.629535 4.837836 2.689439 2.179207 6.044168 3.585337 3.433184 2.680395 1.095238 4.293548 3.917716 3.569213 2.173849 4.291516 3.441038 3.768020 4.240836 3.280537 4.753935 5.975169 6.898188 6.455773 4.141765 4.342064 2.672955 0.000000 0.992179 2.715578 2.802503 2.026457 2.717121 4.225661 3.257659 2.972796 4.917391 3.503429 5.258110 3.891508 6.323154 4.309338 6.592203 4.479139 7.052151 2.353579 3.402151 3.696967 2.286139 4.145592 3.486979 3.578956 3.068186 4.581603 3.939474 5.221415 0.000000 5.503854 4.725163 5.927785 5.954831 3.456493 5.469547 7.452421 2.177151 6.466033 3.916654 5.660592 1.095862 7.460323 3.437187 6.772559 2.180299 7.601573 4.692177 6.767038 6.368657 5.596997 8.034442 7.722849 7.938493 2.501917 6.671088 5.012958 5.203629 4.529083 0.000000 6.913652 4.723800 5.278048 6.688273 5.944663 3.454864 7.345316 6.472587 2.176539 6.873263 3.918719 7.739953 1.096071 8.078418 3.436689 8.467953 2.180451 4.704460 4.708083 5.535530 7.415969 7.448478 8.391398 6.944736 6.086313 2.501181 6.841453 5.013713 6.998823 8.307585 0.000000 5.720067 4.762900 5.092584 5.099734 3.453670 5.472410 6.294886 3.911585 6.885612 2.176038 5.108660 3.436574 7.799361 1.096059 6.283123 2.179039 7.544793 5.548245 6.183099 4.760919 4.195565 6.306311 6.565193 7.200146 5.009173 7.406161 2.492622 4.117621 5.159110 4.345946 8.864547 0.000000 7.651080 4.771512 5.497602 6.936897 5.048412 3.449629 7.941310 5.739958 3.910824 5.173582 2.176167 6.449057 3.436143 5.948705 1.096194 6.547246 2.178229 5.526798 5.711506 5.089515 7.040793 7.739776 8.920700 8.150374 6.016858 5.008653 5.036637 2.496650 7.428881 7.183783 4.345278 6.370959 0.000000 6.264934 5.483474 6.309885 6.226982 3.952588 6.244537 7.622608 3.443417 7.538377 3.445436 6.046577 2.182587 8.486140 2.182251 7.191088 1.095654 8.339112 5.894656 7.352085 6.364075 5.475772 7.947822 7.802329 8.389627 4.347436 7.945502 4.342866 5.200311 5.408148 2.516247 9.486804 2.513864 7.340127 0.000000 8.204307 5.487422 6.143506 7.682297 6.301915 3.949096 8.486865 6.903148 3.442679 6.853701 3.447221 7.907473 2.182891 7.863951 2.182350 8.349635 1.095808 5.889402 5.905682 6.000245 8.124948 8.368149 9.554337 8.363568 6.806633 4.346811 6.735575 4.345729 8.142693 8.531491 2.515927 8.461591 2.513529 9.250559 0.000000 C16H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,3,4,5,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5347861 0.3612168 0.2532233 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= 9591 NPrTT= 48616 LenC2= 8844 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.484780496830 -694.583560019213 -0.098779522383 -694.762888115085 -0.179328095872 -694.770276463392 -0.007388348307 -694.777662050327 -0.007385586935 -694.778276910117 -0.000614859790 -694.778309593901 -0.000032683784 -694.778313459068 -0.000003865168 -694.778503553248 -0.000190094180 -694.778503658848 -0.000000105599 -694.778503822447 -0.000000163599 -694.778503950952 -0.000000128506 -694.778503954150 -0.000000003198 -694.778503954363 -0.000000000213 -694.778503954421 -0.000000000058 -694.778503954429 -0.000000000009 -694.778503954 16 6.910523310423e+02 -3.890466899246e+03 1.366740028342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748198. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.90D+02 7.30D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 5.48D+01 1.53D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.98D-01 4.24D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 3.63D-05 5.53D-04. 62 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.33D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.20D-12 8.34D-08. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.12D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.299 -19.372 167.052 -4.790 11.028 143.736 317.501 -48.226 287.262 -14.151 43.104 302.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.900S Fri Jan 5 15:38:08 2018 -18.74858 -9.94517 -9.92037 -9.91532 -9.91436 -9.91270 -9.91238 -9.91155 -9.91007 -9.91000 -9.90425 -9.90362 -9.90277 -9.90181 -9.89977 -9.89543 -9.87902 -0.91505 -0.78908 -0.77291 -0.73134 -0.69073 -0.67972 -0.67482 -0.66971 -0.63841 -0.58407 -0.55277 -0.54571 -0.53785 -0.52293 -0.50624 -0.47037 -0.45578 -0.44953 -0.42544 -0.41388 -0.40636 -0.39720 -0.39029 -0.37947 -0.37804 -0.37099 -0.36777 -0.34676 -0.33261 -0.33150 -0.32825 -0.32422 -0.31460 -0.31088 -0.30433 -0.29293 -0.29074 -0.28708 -0.26656 -0.23213 -0.22761 -0.22289 -0.21771 -0.20690 -0.04781 -0.04476 -0.03472 -0.03203 0.04800 0.08084 0.08333 0.08973 0.09538 0.09874 0.11123 0.11797 0.12485 0.12961 0.13188 0.13542 0.14043 0.14236 0.14747 0.15417 0.15762 0.16838 0.17072 0.18497 0.19087 0.19416 0.20485 0.20669 0.21166 0.21555 0.23052 0.23425 0.24388 0.24681 0.26402 0.26634 0.27086 0.28076 0.28336 0.29076 0.29452 0.30489 0.31424 0.31996 0.32493 0.33803 0.34538 0.34845 0.35030 0.35705 0.36538 0.36598 0.37131 0.37838 0.38135 0.38950 0.39442 0.39830 0.40191 0.40561 0.41895 0.42466 0.43700 0.44333 0.44764 0.45273 0.46216 0.46659 0.47425 0.48983 0.49922 0.51545 0.52116 0.53139 0.54893 0.57948 0.58287 0.59543 0.61503 0.61704 0.62909 0.63611 0.64477 0.66448 0.67223 0.69064 0.70066 0.71203 0.74098 0.75026 0.75871 0.81742 0.86141 0.87674 0.89113 0.90601 0.91511 0.91752 0.93292 0.93840 0.95113 0.95664 0.98798 1.01029 1.02484 1.04632 1.05353 1.06939 1.07963 1.09153 1.10592 1.11573 1.13103 1.15384 1.16600 1.17472 1.20303 1.23581 1.25614 1.26795 1.30668 1.34499 1.36963 1.38128 1.46968 1.51220 1.52872 1.71541 22.30455 22.38589 22.50725 22.54993 22.55663 22.56136 22.57412 22.63553 22.64735 22.65287 22.67914 22.68233 22.69466 22.72534 22.77534 22.78835 41.51802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.456293 -0.409660 -0.467485 -0.013929 0.450083 0.475068 -0.715278 -0.443684 -0.433239 -0.406701 -0.386542 -0.230193 -0.234930 -0.251886 -0.238521 -0.241975 -0.244426 0.242399 0.227827 0.212192 0.213088 0.204912 0.231875 0.226266 0.242483 0.234961 0.246697 0.253884 0.353134 0.228116 0.224016 0.227542 0.222620 0.230359 0.227218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.103159 -0.167261 -0.027467 0.199159 0.450083 0.475068 -0.052225 -0.201201 -0.198278 -0.160004 -0.132658 -0.002077 -0.010913 -0.024345 -0.015900 -0.011616 -0.017208 0.00000 -3.66983573e-02 -5.64224756e-01 -4.40482352e-01 1.94299324e+02 -1.93721584e+01 1.67052111e+02 -4.78986998e+00 1.10284582e+01 1.43736152e+02 -9.1609 -7.5319 -3.3348 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