Gaussian 09 GINC-KIMIK2072 CBGUSER 000296934 EM64L-G09RevD.01 22-Apr-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 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-659.inp" -scrdir="/scratch/" chk=000296934.chk nprocshared=4 mem=3GB #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 000296934 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 26 4 6 7 11 5 8 9 12 5 10 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4461 0.9729 1.5525 1.5462 1.545 1.1111 1.5438 1.5455 1.5455 1.1112 1.5463 1.5363 1.1201 1.1043 1.1038 1.5418 1.1038 1.1039 1.5416 1.1027 1.1043 1.1038 1.1035 1.1036 1.1034 1.1043 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 1 1 1 4 4 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 6 7 11 7 11 11 8 9 12 9 12 12 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 110.1939 108.2368 110.3016 109.947 108.8261 109.6222 109.8756 109.1842 109.0931 109.7746 109.1931 109.7822 109.7947 109.3781 111.1428 108.6981 112.3245 108.4492 106.7209 110.0286 110.2819 110.1656 109.728 111.0772 105.4742 109.8616 109.8416 110.1012 110.3829 110.4376 106.1565 109.9162 110.3759 109.6957 110.5039 110.2538 106.0291 109.806 109.9384 110.0061 110.3864 110.4009 106.2483 109.7746 109.9705 109.9694 110.3715 110.4697 106.2315 104.4534 107.8604 109.305 112.2982 112.9767 109.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 24 25 5 10 13 5 10 13 5 10 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 3 14 15 3 14 15 3 14 15 1 24 25 1 24 25 1 24 25 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 170.8925 -69.4561 49.7332 61.3646 -174.0422 -56.8776 -57.5929 67.0003 -175.8351 -178.918 -54.3248 62.8398 -60.1312 178.2651 61.7093 59.7561 -61.8476 -178.4034 179.9475 58.3438 -58.212 58.6527 -63.4874 -179.9629 -59.9452 177.9147 61.4392 -179.9798 57.8801 -58.5954 -58.3613 62.82 178.8429 60.8992 -177.9195 -61.8966 -178.7516 -57.5703 58.4526 59.7484 -61.8863 -178.555 -59.45 178.9152 62.2466 -179.8659 58.4994 -58.1693 -59.9785 178.4051 61.7596 59.2765 -62.34 -178.9855 179.6847 58.0683 -58.5772 -2.0774 -123.5897 120.1805 -125.9786 112.509 -3.7208 116.3201 -5.1923 -121.4221 152.321 35.7042 -88.9867 -84.7655 158.6177 33.9269 33.957 -82.6599 152.6493 -0.1631 121.2032 -121.6233 121.1164 -117.5173 -0.3438 -121.8028 -0.4365 116.737 0.4656 121.8417 -120.9728 122.5296 -116.0943 1.0912 -120.584 0.792 117.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4188 LenP2D= 15212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00247 0.00321 0.00438 0.00494 0.01858 0.01974 0.02216 0.02927 0.02966 0.03486 0.04060 0.04326 0.04414 0.04524 0.04534 0.04637 0.04729 0.04840 0.04986 0.05319 0.05386 0.05558 0.06026 0.06747 0.07164 0.07728 0.07741 0.07788 0.07813 0.07932 0.07988 0.08143 0.08196 0.08626 0.09175 0.11110 0.11787 0.12619 0.13419 0.14322 0.16833 0.17134 0.18258 0.22648 0.24021 0.24986 0.25203 0.26038 0.26126 0.27550 0.28082 0.28477 0.29162 0.31442 0.31652 0.32471 0.32503 0.33115 0.33176 0.33204 0.33252 0.33268 0.33272 0.33278 0.33300 0.33316 0.33349 0.33402 0.33894 0.41813 0.51969 RFO step: Lambda=-3.62172202D-08. 1 2 0.00081082 0.00000050 0.00000177 0.00000172 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79047 1.87092 2.94534 2.93605 2.93754 2.09600 2.93291 2.93444 2.93376 2.09305 2.95905 2.89507 2.09645 2.08755 2.09387 2.96292 2.09282 2.09163 2.96094 2.09157 2.09140 2.09236 2.09176 2.09272 2.09180 2.10248 2.10199 1.90963 1.88650 1.93418 1.91764 1.89631 1.91216 1.91660 1.91033 1.90232 1.91597 1.90215 1.91678 1.91614 1.89595 1.96916 1.87501 1.96426 1.90425 1.85194 1.91587 1.93319 1.91223 1.92564 1.92010 1.85604 1.90959 1.90680 1.91836 1.93222 1.93188 1.86449 1.91079 1.92315 1.90868 1.93272 1.93117 1.85673 1.90779 1.90903 1.91959 1.93224 1.93105 1.86375 1.90784 1.91104 1.91626 1.93273 1.93165 1.86391 1.86669 1.92654 1.92546 1.92062 1.92969 1.89504 3.10359 -1.09039 1.00403 1.18592 -2.90670 -0.87176 -0.89025 1.30032 -2.94793 -3.01146 -0.82089 1.21404 -0.95405 -3.07193 1.17071 1.14599 -0.97188 -3.01243 -3.04331 1.12200 -0.91855 1.12159 -1.00808 -3.04309 -0.94865 -3.07831 1.16986 -3.03977 1.11375 -0.92126 -0.90221 1.22853 -3.01249 1.17664 -2.97581 -0.93364 -3.00727 -0.87653 1.16563 1.13339 -0.98478 -3.02644 -0.94557 -3.06373 1.17779 -3.04523 1.11978 -0.92188 -0.94105 -3.06112 1.18097 1.14289 -0.97718 -3.01828 -3.04023 1.12289 -0.91821 -0.22411 -2.35934 1.88142 -2.41754 1.73042 -0.31201 1.81492 -0.32031 -2.36273 3.04044 0.94743 -1.14590 -1.08960 3.10057 1.00724 0.99185 -1.10115 3.08870 -0.16966 1.93440 -2.28607 1.93278 -2.24635 -0.18364 -2.28626 -0.18220 1.88051 -0.16290 1.94399 -2.27559 1.96102 -2.21527 -0.15167 -2.26778 -0.16089 1.90272 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00006 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00007 0.00019 -0.00009 -0.00003 -0.00005 -0.00009 0.00003 0.00002 -0.00007 0.00021 -0.00011 -0.00008 0.00005 0.00005 -0.00015 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00008 -0.00005 -0.00005 -0.00004 0.00008 0.00003 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0.00180 0.00165 0.00174 0.00176 -0.00012 -0.00002 -0.00007 -0.00010 -0.00009 0.00006 -0.00006 -0.00012 -0.00014 0.00007 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00005 0.00001 0.00000 0.00013 -0.00003 0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00007 0.00001 -0.00008 -0.00001 0.00003 -0.00005 -0.00014 0.00005 0.00014 0.00001 -0.00001 -0.00001 -0.00010 0.00009 -0.00003 0.00008 -0.00001 0.00000 0.00000 -0.00005 0.00012 -0.00001 -0.00006 -0.00003 -0.00008 -0.00004 0.00010 0.00013 -0.00008 0.00000 0.00003 -0.00011 0.00006 0.00014 -0.00013 0.00003 -0.00016 0.00003 0.00009 0.00008 -0.00007 0.00001 0.00011 -0.00026 0.00008 0.00014 -0.00010 -0.00001 0.00000 -0.00005 0.00015 -0.00009 0.00000 -0.00085 -0.00068 -0.00071 0.00014 0.00002 0.00001 0.00021 0.00009 0.00007 0.00012 0.00000 -0.00001 0.00018 0.00013 0.00030 0.00020 0.00015 0.00032 0.00018 0.00013 0.00030 -0.00017 -0.00027 -0.00007 -0.00014 -0.00024 -0.00004 -0.00010 -0.00020 0.00000 0.00018 0.00033 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0.00224 0.00228 0.00187 0.00216 0.00221 2.79034 1.87091 2.94527 2.93599 2.93741 2.09604 2.93286 2.93432 2.93366 2.09311 2.95911 2.89502 2.09646 2.08756 2.09386 2.96298 2.09284 2.09161 2.96113 2.09156 2.09143 2.09236 2.09172 2.09267 2.09180 2.10249 2.10200 1.90965 1.88655 1.93443 1.91756 1.89620 1.91210 1.91653 1.91032 1.90220 1.91595 1.90250 1.91668 1.91605 1.89600 1.96911 1.87495 1.96425 1.90432 1.85195 1.91585 1.93322 1.91218 1.92572 1.92017 1.85594 1.90953 1.90668 1.91839 1.93234 1.93203 1.86438 1.91085 1.92329 1.90839 1.93288 1.93128 1.85654 1.90786 1.90872 1.91969 1.93233 1.93111 1.86373 1.90782 1.91121 1.91592 1.93288 1.93180 1.86380 1.86664 1.92656 1.92548 1.92077 1.92958 1.89502 3.10238 -1.09143 1.00299 1.18556 -2.90707 -0.87219 -0.89066 1.29990 -2.94841 -3.01191 -0.82135 1.21353 -0.95451 -3.07242 1.17041 1.14581 -0.97210 -3.01245 -3.04367 1.12161 -0.91875 1.12056 -1.00942 -3.04411 -0.94982 -3.07981 1.16869 -3.04077 1.11243 -0.92226 -0.90275 1.22810 -3.01307 1.17644 -2.97590 -0.93388 -3.00766 -0.87681 1.16520 1.13312 -0.98501 -3.02652 -0.94588 -3.06401 1.17766 -3.04559 1.11946 -0.92206 -0.94226 -3.06261 1.17972 1.14180 -0.97855 -3.01942 -3.04128 1.12156 -0.91931 -0.22334 -2.35864 1.88216 -2.41673 1.73115 -0.31123 1.81568 -0.31963 -2.36201 3.04008 0.94699 -1.14634 -1.08995 3.10014 1.00682 0.99159 -1.10150 3.08836 -0.16901 1.93476 -2.28564 1.93331 -2.24611 -0.18332 -2.28570 -0.18193 1.88086 -0.16127 1.94591 -2.27362 1.96296 -2.21304 -0.14939 -2.26591 -0.15872 1.90492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.004607 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.203406e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 26 4 6 7 11 5 8 9 12 5 10 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4767 0.99 1.5586 1.5537 1.5545 1.1092 1.552 1.5528 1.5525 1.1076 1.5659 1.532 1.1094 1.1047 1.108 1.5679 1.1075 1.1068 1.5669 1.1068 1.1067 1.1072 1.1069 1.1074 1.1069 1.1126 1.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 3 3 3 7 7 22 1 1 1 4 4 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 6 7 11 7 11 11 8 9 12 9 12 12 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 109.4135 108.0885 110.8201 109.8727 108.6506 109.559 109.8129 109.454 108.9949 109.7769 108.9852 109.8235 109.7865 108.6302 112.8248 107.4301 112.544 109.1056 106.1084 109.771 110.7638 109.5629 110.3311 110.0138 106.3433 109.4116 109.2517 109.914 110.7078 110.6887 106.8276 109.4804 110.1885 109.3593 110.7365 110.6478 106.3829 109.3083 109.3796 109.9842 110.7092 110.6412 106.785 109.311 109.4946 109.7936 110.7375 110.6756 106.7941 106.9536 110.3824 110.3207 110.0436 110.5634 108.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 26 26 26 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 24 25 5 10 13 5 10 13 5 10 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 3 14 15 3 14 15 3 14 15 1 24 25 1 24 25 1 24 25 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 177.8223 -62.4748 57.5267 67.9481 -166.5415 -49.9485 -51.0075 74.503 -168.904 -172.544 -47.0335 69.5595 -54.6633 -176.0084 67.0768 65.6603 -55.6848 -172.5997 -174.3691 64.2858 -52.6291 64.2621 -57.7584 -174.3561 -54.3537 -176.3743 67.0281 -174.1662 63.8132 -52.7845 -51.6927 70.3896 -172.6031 67.4166 -170.5011 -53.4939 -172.3036 -50.2213 66.786 64.9384 -56.4237 -173.4024 -54.1769 -175.5391 67.4823 -174.4791 64.1587 -52.8199 -53.9182 -175.3891 67.6644 65.4828 -55.988 -172.9345 -174.1921 64.337 -52.6095 -12.8403 -135.1801 107.7976 -138.5148 99.1455 -17.8768 103.9874 -18.3523 -135.3746 174.2043 54.2838 -65.6553 -62.4298 177.6497 57.7106 56.8291 -63.0915 176.9694 -9.7205 110.833 -130.9822 110.7401 -128.7064 -10.5216 -130.993 -10.4395 107.7453 -9.3334 111.3826 -130.3816 112.3581 -126.9259 -8.6901 -129.9342 -9.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699536 0.000000 4.562653 2.590769 0.000000 2.358053 1.552474 2.531747 0.000000 3.132872 2.528720 1.543809 1.546343 0.000000 4.798474 1.546184 2.525955 2.510629 2.954794 0.000000 4.466507 1.544988 2.525279 2.541963 2.954703 2.513844 0.000000 5.220853 2.527371 1.545506 2.946104 2.517940 1.541779 2.950006 0.000000 4.914492 2.527078 1.545469 2.971654 2.516486 2.952616 1.541584 2.519433 0.000000 1.446102 2.547728 3.689684 1.536293 2.560499 3.886637 3.084462 4.397723 3.704340 0.000000 3.844369 1.111125 3.701885 2.195846 3.498805 2.186127 2.188345 3.493173 3.494821 2.752632 0.000000 5.291139 3.702014 1.111244 3.498770 2.186097 3.493481 3.493021 2.187686 2.187814 4.559212 4.813128 0.000000 2.354956 2.186245 3.240681 1.120079 2.177613 2.705092 3.504656 3.273333 3.959794 2.145912 2.540033 4.131988 0.000000 3.375425 3.291674 2.187389 2.182526 1.104278 3.370121 3.969125 2.783680 3.484904 3.239522 4.190158 2.511264 2.275671 0.000000 3.036173 3.281185 2.185569 2.199388 1.103830 3.963917 3.357631 3.484856 2.772204 2.558176 4.179919 2.514893 2.934386 1.757357 0.000000 5.737195 2.183464 3.277463 3.479149 3.962426 1.103766 2.763534 2.186505 3.350844 4.712602 2.508983 4.173163 3.717379 4.441615 4.912344 0.000000 4.786121 2.186893 3.282792 2.759495 3.362145 1.103903 3.481413 2.187304 3.964100 4.150385 2.512174 4.178658 2.482121 3.479489 4.434149 1.764935 0.000000 4.205056 2.188461 3.286841 2.816701 3.370481 3.482608 1.102723 3.964364 2.187090 2.762519 2.516478 4.182867 3.844887 4.445820 3.474290 3.764762 4.338826 0.000000 5.459850 2.180969 3.272369 3.501422 3.960016 2.757808 1.104344 3.340748 2.185122 4.067851 2.511459 4.168017 4.341592 4.915532 4.428829 2.546852 3.761684 1.762981 0.000000 5.401446 3.279389 2.184101 3.337126 2.770884 2.186542 3.959005 1.103756 3.484259 4.849016 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4.116557 2.549284 3.001363 2.628602 3.783253 3.002513 2.358030 4.867008 4.564276 0.000000 6.210996 3.366654 2.193498 3.953406 3.498739 2.215221 3.537343 1.106913 2.828888 5.421309 4.267317 2.485729 4.166377 3.832442 4.348664 2.357382 2.884010 4.579792 3.774800 1.777379 0.000000 6.046802 3.234879 2.187250 4.010980 3.491248 3.188409 2.215906 2.724412 1.107420 5.008814 4.121980 2.551421 4.808520 4.350513 3.750522 3.130050 4.280363 2.993124 2.355128 3.763589 2.572016 0.000000 5.028467 3.364198 2.190746 3.573650 2.827305 3.957082 2.214749 3.491908 1.106933 4.154453 4.268255 2.480537 4.575236 3.778234 2.553415 4.272732 4.975296 2.354814 2.890835 4.342288 3.791706 1.777654 0.000000 2.136057 2.782637 4.611590 2.180194 3.538793 4.122716 3.592193 4.958250 4.656536 1.112582 2.478841 5.576522 2.480634 4.097147 3.672931 4.844436 4.204620 3.242813 4.317650 5.256319 5.959799 5.620229 4.957802 0.000000 2.135086 2.881346 3.856054 2.186643 2.816507 4.333498 2.943718 4.736906 3.661953 1.112326 3.108635 4.663569 3.068020 3.603085 2.452128 5.038598 4.805782 2.279111 3.870455 5.198859 5.659754 4.721841 3.604347 1.806562 0.000000 0.990046 4.582054 5.325511 3.290542 3.844979 5.781663 5.149270 6.071898 5.673545 2.032870 4.694167 5.962856 3.498752 3.994570 3.527128 6.701004 5.872998 4.649066 6.113559 6.122342 7.136281 6.770397 5.615896 2.422752 2.391439 0.000000 2.1962746 0.9748709 0.9524104 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4189 LenP2D= 15170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.918655968325 -426.962295068551 -0.043639100226 -427.180324210967 -0.218029142416 -427.181270235625 -0.000946024658 -427.183608668172 -0.002338432547 -427.183662868057 -0.000054199885 -427.183673656207 -0.000010788150 -427.183545617693 0.000128038513 -427.183545918269 -0.000000300575 -427.183545919972 -0.000000001704 -427.183545957343 -0.000000037371 -427.183545957937 -0.000000000593 -427.183545958032 -0.000000000095 -427.183545958033 -0.000000000002 -427.183545958 14 4.252071558708e+02 -2.169746967411e+03 7.296616968248e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83045850e-02 -2.78843863e-01 5.86832842e-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 8 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 0.007261901 0.013056137 -0.015064479 -0.000490038 -0.002197937 -0.005016649 -0.002740704 0.007237652 0.002136814 0.002632807 -0.011805394 0.000695382 -0.001401185 0.009540467 -0.002527093 0.000649465 -0.009560930 -0.003989530 0.002396629 -0.009463536 0.000454088 -0.005199818 0.008279668 0.000125499 -0.004446313 0.007206822 0.004518723 -0.001261940 -0.001727873 -0.008247117 0.000118520 0.001981648 0.000211859 0.000640515 -0.001889351 -0.000518627 -0.000104533 -0.004312690 0.008118440 -0.001666013 0.001764330 -0.000493927 0.000912273 -0.000175930 0.002695852 -0.000874257 -0.002539892 0.000627474 0.002021552 -0.000999489 -0.001509066 0.002244564 -0.001826590 0.000967730 -0.000595846 -0.002033619 -0.001277952 0.000469403 0.002593934 -0.000595845 -0.002153786 0.000979107 0.001688103 -0.002444608 0.001261875 0.000125309 0.001212629 0.002537591 0.001411703 -0.005481753 -0.006422424 0.002372531 -0.006031077 -0.000671470 0.006183486 0.014331614 -0.000812107 0.006907292 0.015064479 0.004845016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -427.188661957529 -427.188990658077 -0.000328700549 -427.188991097798 -0.000000439721 -427.188991524648 -0.000000426849 -427.188753232868 0.000238291780 -427.188753417616 -0.000000184748 -427.188753412395 0.000000005221 -427.188753444784 -0.000000032389 -427.188753445483 -0.000000000699 -427.188753445581 -0.000000000098 -427.188753445572 0.000000000009 -427.188753446 11 4.248767778166e+02 -2.161345989328e+03 7.256832141879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.750807 -9.933933 -9.891927 -9.888230 -9.886854 -9.882799 -9.881782 -9.880399 -9.879693 -9.873827 -0.915005 -0.767138 -0.682690 -0.663996 -0.654628 -0.593638 -0.536237 -0.524185 -0.509088 -0.450934 -0.437572 -0.423772 -0.408533 -0.406640 -0.380616 -0.342305 -0.326776 -0.323879 -0.319178 -0.317514 -0.313608 -0.304105 -0.294322 -0.275682 -0.265067 -0.238676 -0.236062 -0.233842 -0.209616 0.041045 0.076803 0.096536 0.109373 0.119745 0.121567 0.122171 0.129669 0.130747 0.143986 0.152931 0.157899 0.162867 0.174407 0.181830 0.185945 0.197570 0.201761 0.211904 0.222802 0.228395 0.231938 0.245123 0.262461 0.277722 0.292364 0.300518 0.310044 0.314584 0.321035 0.324906 0.335576 0.341172 0.354889 0.373319 0.380256 0.406247 0.430853 0.447068 0.450803 0.458088 0.461472 0.480631 0.495006 0.499843 0.508668 0.527338 0.545623 0.571959 0.585624 0.589177 0.608126 0.666843 0.694315 0.755527 0.818006 0.822365 0.876961 0.910154 0.929815 0.951540 0.995419 0.997170 1.019832 1.053940 1.062594 1.070373 1.087421 1.094371 1.113975 1.124559 1.182135 1.199374 1.201676 1.232691 1.249880 1.264026 1.289867 1.341616 1.443793 1.464635 1.663879 1.691653 22.445532 22.558491 22.624841 22.629966 22.649455 22.668482 22.693716 22.698963 22.742673 41.497911 29.119122 15.959445 15.958737 15.957909 15.958978 15.958147 15.958153 15.958265 15.958255 15.957563 2.545869 1.272657 1.462597 1.422703 1.378650 1.541324 1.356409 1.368825 1.363389 1.411934 0.939088 1.258754 1.033075 1.168894 1.069274 1.124257 1.154087 1.179634 1.209701 1.184716 1.248824 1.278245 1.321065 1.708227 1.403919 1.368484 1.400728 1.360421 2.158061 1.425285 1.085875 1.326508 1.138202 1.069963 1.115842 1.112958 1.118452 1.215238 1.271325 1.302565 1.199045 1.227342 1.415276 1.367555 1.224757 1.424248 1.422829 1.476505 1.476398 1.379361 1.024497 1.323802 1.591740 1.650409 1.477042 1.456871 1.473836 1.374128 1.349362 1.427404 1.354541 1.338265 1.662021 1.717053 1.661321 1.863483 2.194993 2.498788 2.508306 2.259820 2.346468 2.376618 2.252041 2.069363 2.206319 1.631285 1.583398 2.127243 2.033192 1.577639 1.799624 2.376819 1.900510 2.011374 2.336614 2.531550 3.127141 2.919394 3.130959 3.037468 3.087677 3.019058 3.075915 2.744541 2.964630 2.791490 2.896801 2.713937 2.787391 2.687927 2.639949 2.805963 2.657889 2.769225 2.731422 2.796086 2.880708 3.003072 2.835974 2.949201 3.406590 4.462006 57.420650 57.407347 57.406059 57.410617 57.397767 57.380427 57.392819 57.390774 57.374568 105.851009 4.248767778166D+02 PT1702.200S 2018-04-22T02:11:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O 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 -0.449019 -0.164784 -0.067735 0.042395 -0.528409 -0.492658 -0.485391 -0.452179 -0.455299 -0.447431 0.205463 0.198957 0.237976 0.221903 0.210806 0.208989 0.219421 0.220403 0.207352 0.211475 0.208229 0.210208 0.209571 0.197893 0.196804 0.335060 0.00000 -9.88280 -9.88178 -9.88040 -9.87969 -9.87383 -0.91500 -0.76714 -0.68269 -0.66400 -0.65463 -0.59364 -0.53624 -0.52419 -0.50909 -0.45093 -0.43757 -0.42377 -0.40853 -0.40664 -0.38062 -0.34230 -0.32678 -0.32388 -0.31918 -0.31751 -0.31361 -0.30410 -0.29432 -0.27568 -0.26507 -0.23868 -0.23606 -0.23384 -0.20962 0.04104 0.07680 0.09654 0.10937 0.11975 0.12157 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85948 0.94504 0.92120 0.98582 1.17307 1.27170 0.22282 0.44862 0.49392 1.17435 0.81408 0.72010 0.59857 0.85899 0.89035 0.85460 0.05689 0.14592 0.01237 1.17435 0.81411 0.72273 0.57217 0.85970 0.89310 0.85155 0.03543 0.13017 0.01626 1.17433 0.81409 0.72477 0.55456 0.85731 0.85534 0.90464 -0.02820 0.02331 0.11197 1.17431 0.81419 0.72350 0.63277 0.86732 0.87384 0.91125 0.08531 0.18038 0.23851 1.17432 0.81420 0.72271 0.63202 0.88304 0.86462 0.89817 0.16530 0.14574 0.17927 1.17431 0.81421 0.72207 0.63149 0.90151 0.87468 0.87224 0.21285 0.15633 0.11962 1.17432 0.81423 0.72286 0.62705 0.90302 0.85869 0.88570 0.17561 0.13406 0.15040 1.17432 0.81423 0.72296 0.62521 0.90480 0.85378 0.88814 0.21126 0.10243 0.15008 1.17444 0.81414 0.74305 0.64840 0.81699 0.83174 0.92416 0.11255 0.15009 0.22301 0.51806 0.28990 0.51859 0.28637 0.51650 0.25047 0.51633 0.26309 0.51496 0.27316 0.51631 0.27465 0.51623 0.27311 0.51779 0.27198 0.51606 0.28257 0.51634 0.27163 0.51620 0.28464 0.51653 0.27599 0.51633 0.27914 0.51657 0.29236 0.51705 0.28730 0.49154 0.16848 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 O 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 -0.454040 -0.126223 -0.069568 0.007889 -0.501373 -0.479396 -0.479304 -0.445926 -0.447218 -0.438591 0.192040 0.195037 0.233027 0.220588 0.211872 0.209033 0.210657 0.210228 0.201364 0.212033 0.199160 0.207487 0.204525 0.191067 0.195650 0.339982 0.00000 8.98330158e-02 -5.21198068e-01 3.89461769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2283 -1.3248 0.9899 1.6694 -57.7363 -63.1326 -62.8733 -3.9605 4.0047 0.5726 3.5111 -1.8852 -1.6259 -3.9605 4.0047 0.5726 38.6278 1.3902 -3.2412 -1.1832 -11.4974 15.3291 2.2667 1.9088 -1.4495 2.1198 -890.2449 -424.4997 -396.7805 -14.8294 56.8688 3.4303 2.4507 16.2525 3.3372 -264.0273 -266.7338 -138.5410 6.4085 1.4596 1.0031 0 -427.1887534 8.289E-9 1.831E-5 2.6104015,-1.4015655,-1.2088361,-2.9445309,2.9774206,0.4257017 C01 [X(C9H16O1)] 0.089833 -0.5211981 0.3894618 @ -0.000034951 -0.000042396 0.000008884 -0.000018773 0.000051153 0.000033146 0.000007417 -0.000060965 -0.000019012 0.000000820 -0.000013832 0.000006596 -0.000000968 -0.000004098 -0.000000906 0.000006523 0.000010309 -0.000006178 0.000022063 -0.000008054 -0.000042218 0.000000659 0.000021816 0.000029880 -0.000017637 0.000034944 -0.000002615 0.000021615 0.000014302 -0.000038793 -0.000004149 -0.000010042 -0.000007227 -0.000001673 0.000018377 0.000005706 0.000003563 -0.000006747 -0.000000924 0.000017397 0.000004308 0.000014047 0.000002252 0.000002902 0.000005121 -0.000000135 -0.000005796 -0.000005888 -0.000011922 -0.000007440 0.000002147 -0.000019485 -0.000025269 0.000000967 -0.000000741 -0.000015611 -0.000011097 0.000015280 0.000027756 0.000014377 0.000015303 0.000016528 -0.000013035 0.000013879 0.000017958 0.000018342 -0.000003579 0.000022608 -0.000007437 -0.000002700 -0.000017956 0.000003223 -0.000010480 -0.000009924 0.000005366 0.000000425 -0.000014832 0.000007529 124.09570000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000296934 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1454.inp" -scrdir="/scratch/" chk=000296934-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296934 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000560 0.000140 0.028963 0.009693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.949911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.5972527183 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832338 0.000000 4.462183 2.609572 0.000000 2.418030 1.558609 2.550461 0.000000 2.960461 2.537815 1.552029 1.565862 0.000000 4.911320 1.553690 2.545530 2.519315 3.032370 0.000000 4.529486 1.554478 2.544426 2.562808 2.901531 2.524894 0.000000 5.133642 2.547851 1.552838 2.897326 2.534844 1.567909 3.029100 0.000000 4.965785 2.548718 1.552480 3.058997 2.527349 2.905055 1.566861 2.527854 0.000000 1.476655 2.574649 3.795300 1.532004 2.576510 3.895668 3.213702 4.396872 3.963087 0.000000 4.077793 1.109153 3.718717 2.198815 3.506080 2.190434 2.194408 3.512658 3.514931 2.733989 0.000000 5.118996 3.717154 1.107591 3.512250 2.190625 3.511662 3.509981 2.191938 2.191145 4.668480 4.826302 0.000000 2.576513 2.167003 3.161361 1.109395 2.195419 2.631043 3.495733 3.074965 3.959885 2.126245 2.565317 4.042388 0.000000 3.069068 3.378678 2.201082 2.207774 1.104686 3.580260 3.963840 2.872504 3.494317 3.158725 4.283634 2.480057 2.336588 0.000000 2.829127 3.189588 2.188189 2.206188 1.108030 3.970409 3.147833 3.495789 2.705231 2.587517 4.075414 2.568743 3.010667 1.771136 0.000000 5.881255 2.185204 3.226700 3.485989 3.984929 1.107472 2.713495 2.216491 3.180995 4.733531 2.545996 4.116036 3.680773 4.615285 4.830307 0.000000 4.990643 2.193293 3.365028 2.812000 3.547406 1.106841 3.490905 2.215775 3.958980 4.137357 2.480770 4.267374 2.468152 3.843063 4.570947 1.778008 0.000000 4.211437 2.197490 3.237805 2.790881 3.201498 3.495649 1.106809 3.994612 2.215435 2.878446 2.560949 4.123115 3.833532 4.294077 3.104667 3.753900 4.352464 0.000000 5.531672 2.186735 3.357167 3.516733 3.950520 2.811632 1.106720 3.526111 2.214234 4.144533 2.477644 4.261340 4.328822 4.979277 4.241484 2.544248 3.773944 1.772244 0.000000 5.140349 3.229423 2.185934 3.167235 2.735244 2.216326 3.985733 1.107228 3.490784 4.679568 4.116557 2.549284 3.001363 2.628602 3.783254 3.002513 2.358030 4.867008 4.564277 0.000000 6.210995 3.366654 2.193498 3.953406 3.498739 2.215221 3.537343 1.106913 2.828888 5.421308 4.267317 2.485728 4.166376 3.832441 4.348664 2.357383 2.884010 4.579792 3.774801 1.777378 0.000000 6.046802 3.234879 2.187251 4.010981 3.491248 3.188410 2.215907 2.724413 1.107421 5.008814 4.121980 2.551421 4.808520 4.350513 3.750523 3.130050 4.280363 2.993124 2.355129 3.763590 2.572016 0.000000 5.028467 3.364198 2.190746 3.573649 2.827304 3.957082 2.214749 3.491908 1.106933 4.154453 4.268254 2.480537 4.575235 3.778234 2.553415 4.272732 4.975296 2.354814 2.890836 4.342288 3.791706 1.777654 0.000000 2.136057 2.782637 4.611590 2.180194 3.538793 4.122716 3.592193 4.958250 4.656535 1.112582 2.478841 5.576522 2.480635 4.097147 3.672931 4.844435 4.204620 3.242813 4.317650 5.256319 5.959799 5.620229 4.957801 0.000000 2.135086 2.881345 3.856053 2.186643 2.816506 4.333498 2.943717 4.736905 3.661952 1.112327 3.108635 4.663567 3.068020 3.603085 2.452128 5.038597 4.805782 2.279111 3.870454 5.198859 5.659754 4.721840 3.604346 1.806562 0.000000 0.990046 4.582054 5.325510 3.290541 3.844978 5.781662 5.149269 6.071897 5.673545 2.032870 4.694166 5.962855 3.498751 3.994570 3.527128 6.701004 5.872998 4.649066 6.113559 6.122341 7.136280 6.770397 5.615896 2.422751 2.391439 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/E:(1,2)(3,4)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1962743 0.9748710 0.9524105 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= 4278 NPrTT= 21168 LenC2= 4189 LenP2D= 15170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.935888711252 -426.976970527735 -0.041081816483 -427.184648469908 -0.207677942173 -427.185741250831 -0.001092780923 -427.188752260476 -0.003011009646 -427.188811878183 -0.000059617707 -427.188823269242 -0.000011391059 -427.188652771682 0.000170497560 -427.188653091120 -0.000000319437 -427.188653089172 0.000000001948 -427.188653135077 -0.000000045905 -427.188653136191 -0.000000001115 -427.188653136296 -0.000000000105 -427.188653136303 -0.000000000007 -427.188653136 14 4.248771566589e+02 -2.161346410493e+03 7.256833479791e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714814. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 8.03D+01 1.84D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 4.03D+00 3.04D-01. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 6.18D-03 1.72D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 1.73D-06 1.36D-04. 33 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 9.76D-11 1.02D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 4.98D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.946 -0.586 88.692 -1.686 0.305 85.983 150.359 1.858 144.834 -1.686 1.552 140.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.900S 2018-04-22T02:14:53.000+02:00 -18.75080 -9.93392 -9.89193 -9.88823 -9.88685 -9.88280 -9.88177 -9.88040 -9.87969 -9.87382 -0.91500 -0.76713 -0.68269 -0.66399 -0.65462 -0.59364 -0.53624 -0.52418 -0.50909 -0.45093 -0.43757 -0.42377 -0.40853 -0.40663 -0.38061 -0.34230 -0.32678 -0.32388 -0.31918 -0.31750 -0.31361 -0.30410 -0.29432 -0.27568 -0.26507 -0.23868 -0.23606 -0.23384 -0.20961 0.04105 0.07681 0.09654 0.10936 0.11974 0.12157 0.12217 0.12967 0.13075 0.14399 0.15293 0.15790 0.16287 0.17442 0.18183 0.18595 0.19757 0.20177 0.21190 0.22280 0.22839 0.23193 0.24512 0.26246 0.27772 0.29236 0.30051 0.31005 0.31459 0.32102 0.32490 0.33558 0.34117 0.35489 0.37334 0.38026 0.40626 0.43086 0.44707 0.45080 0.45809 0.46147 0.48064 0.49501 0.49985 0.50867 0.52735 0.54561 0.57196 0.58563 0.58918 0.60816 0.66686 0.69437 0.75552 0.81801 0.82237 0.87696 0.91016 0.92981 0.95153 0.99543 0.99720 1.01983 1.05396 1.06261 1.07040 1.08741 1.09437 1.11398 1.12457 1.18213 1.19938 1.20168 1.23269 1.24987 1.26403 1.28985 1.34162 1.44379 1.46464 1.66386 1.69165 22.44554 22.55850 22.62484 22.62997 22.64946 22.66848 22.69372 22.69896 22.74267 41.49792 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 O 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 -0.454033 -0.126588 -0.069649 0.008417 -0.501312 -0.479192 -0.479282 -0.445863 -0.447262 -0.438760 0.192084 0.195077 0.232927 0.220543 0.211806 0.208946 0.210614 0.210254 0.201366 0.212008 0.199140 0.207503 0.204522 0.191112 0.195643 0.339981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.114052 0.065496 0.125428 0.241344 -0.068963 -0.059632 -0.067662 -0.034715 -0.035237 -0.052006 0.00000 -8.03261818e-02 5.74337910e-01 3.08362267e-01 1.01946035e+02 -5.85618383e-01 8.86923862e+01 -1.68577647e+00 3.05039712e-01 8.59829524e+01 -41.0026 -12.3126 -9.5975 -0.0008 -0.0004 0.0003 43.9678 96.5622 173.0998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5853 96.5286 173.0931 211.0277 264.8663 274.1735 315.6932 344.6729 397.4469 441.5772 497.8919 532.5530 625.6048 756.6994 783.6406 803.5244 811.5542 843.2749 859.5172 882.1841 928.1738 948.8204 961.2877 967.9659 993.9000 1041.9730 1062.0984 1066.6414 1076.0465 1100.9270 1101.9492 1125.5048 1146.9261 1171.1332 1192.1024 1219.1588 1226.8389 1232.1550 1260.5551 1269.5691 1289.4175 1306.1055 1309.9191 1319.5177 1322.5165 1328.1237 1332.3313 1353.0130 1368.6531 1404.4668 1459.8084 1462.8090 1469.1929 1473.8057 1475.2514 1490.4501 2921.4309 2965.8016 2967.9726 2971.8666 2977.6331 2982.4604 2987.3593 2989.9089 2998.2874 3011.6203 3020.3601 3021.7655 3042.7931 3051.4743 3053.0849 3565.5821 2.2188 3.6432 2.9836 1.9014 1.4886 1.2588 3.1662 1.9759 2.8105 2.7120 3.5395 3.1661 6.0675 2.0260 1.7768 1.7821 2.4447 1.9361 2.2814 1.7423 2.1971 2.1855 3.7579 2.5226 2.0960 2.0836 2.0625 1.8422 2.0417 1.4878 1.6837 1.1254 1.0294 1.1422 1.2922 1.1984 1.1546 1.1664 1.4540 1.6886 1.6124 1.4691 1.4446 1.5146 1.4349 1.5043 1.4341 1.4191 1.4633 1.4441 1.0820 1.0763 1.0814 1.0825 1.0878 1.0915 1.0540 1.0951 1.0631 1.0590 1.0707 1.0643 1.0672 1.0844 1.0810 1.0888 1.0991 1.1006 1.1032 1.1034 1.1001 1.0665 0.0022 0.0200 0.0527 0.0499 0.0615 0.0558 0.1859 0.1383 0.2616 0.3116 0.5170 0.5291 1.3991 0.6835 0.6429 0.6779 0.9486 0.8112 0.9930 0.7989 1.1152 1.1592 2.0460 1.3926 1.2199 1.3328 1.3708 1.2349 1.3929 1.0624 1.2046 0.8399 0.7978 0.9230 1.0819 1.0494 1.0239 1.0433 1.3613 1.6035 1.5795 1.4766 1.4605 1.5538 1.4787 1.5634 1.4998 1.5306 1.6150 1.6783 1.3586 1.3569 1.3753 1.3854 1.3948 1.4285 5.2998 5.6752 5.5177 5.5106 5.5933 5.5776 5.6115 5.7115 5.7257 5.8183 5.9074 5.9210 6.0177 6.0535 6.0418 7.9886 1.0519 5.4491 3.6846 12.4932 34.7676 104.0649 2.0928 0.4907 0.6189 6.6500 5.4580 0.0781 1.6523 3.5329 1.2211 6.8143 4.3125 5.7602 0.9200 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