Gaussian 09 GINC-KIMIK2030 CBGUSER 000103719 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4690.inp" -scrdir="/scratch/" chk=000103719.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103719 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 16 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 15.9949146 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 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 12 7 12 4 6 8 13 5 6 7 14 5 9 15 10 16 17 18 8 19 20 21 11 22 23 11 24 25 26 27 28 1.4136 1.424 1.5494 1.532 1.5446 1.092 1.5472 1.5323 1.5439 1.0929 1.5509 1.5362 1.0968 1.4947 1.0943 1.0935 1.0956 1.5389 1.0982 1.0964 1.0946 1.4916 1.0944 1.0952 1.335 1.0807 1.0805 1.0945 1.0932 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 6 6 8 5 5 5 6 6 7 2 2 2 5 5 9 3 3 3 4 4 10 2 2 2 3 3 17 1 1 1 3 3 8 2 2 2 7 7 20 4 4 4 11 11 22 5 5 11 9 9 10 1 1 1 26 26 27 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 11 11 11 12 12 12 12 12 12 12 6 8 13 8 13 13 6 7 14 7 14 14 5 9 15 9 15 15 4 10 16 10 16 16 3 17 18 17 18 18 3 8 19 8 19 19 7 20 21 20 21 21 11 22 23 22 23 23 11 24 24 10 25 25 26 27 28 27 28 28 111.8247 103.2557 108.0316 114.1004 101.3801 115.4992 113.3269 103.0917 109.8376 113.872 100.2947 114.4393 113.9973 102.5252 114.7297 110.7688 106.7557 111.866 109.9526 102.7473 114.8965 113.3938 103.881 111.8313 109.5181 93.2992 113.8374 113.0533 114.1472 113.1718 108.7986 112.338 112.2366 109.4486 102.9462 110.8878 108.8128 102.8101 109.7365 112.8402 109.7878 113.2984 108.265 104.3556 112.5142 110.5566 111.2896 109.8178 108.2776 112.4267 123.5219 124.048 112.5627 123.4315 124.0033 110.9863 111.4067 107.8635 110.4082 108.257 107.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 12 7 7 7 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 5 5 5 15 15 15 3 3 4 4 16 16 1 1 1 3 3 3 19 19 19 4 4 22 22 23 23 5 5 24 24 1 1 1 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 7 7 7 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 3 8 19 26 27 28 5 9 15 5 9 15 5 9 15 3 17 18 3 17 18 3 17 18 7 20 21 7 20 21 7 20 21 4 10 16 4 10 16 4 10 16 2 17 18 2 17 18 2 17 18 1 8 19 1 8 19 1 8 19 3 10 16 3 10 16 3 10 16 11 22 23 11 22 23 11 22 23 11 24 11 24 11 24 2 20 21 2 20 21 2 20 21 10 25 10 25 10 25 9 25 9 25 64.5529 179.9994 -59.0811 53.363 -70.1094 171.7979 34.8821 -80.4242 154.3727 -71.9684 172.7253 47.5223 161.0317 45.7254 -79.4776 -54.8098 63.4484 -171.7385 57.0173 175.2755 -59.9114 179.9401 -61.8017 63.0114 73.7195 -169.5097 -48.6851 -34.4299 82.3409 -156.8346 -158.8333 -42.0625 78.762 -35.3803 76.7159 -156.2634 70.8174 -177.0864 -50.0658 -159.9512 -47.855 79.1657 54.9559 -63.0443 171.7849 -58.3943 -176.3945 58.4347 179.155 61.1549 -64.016 51.5122 -69.4362 174.3392 159.5875 38.6392 -77.5854 -77.6511 161.4006 45.176 0.3073 -119.7263 122.2561 121.2662 1.2326 -116.785 -118.4143 121.5521 3.5345 112.0973 -8.6858 -129.8858 -0.734 -121.5171 117.2829 -122.2736 116.9433 -4.2567 -112.8037 67.8481 -1.3797 179.272 118.2252 -61.1231 -123.5883 119.6775 -1.4929 -2.5707 -119.305 119.5246 115.1267 -1.6076 -122.778 -0.1129 -179.5598 121.4835 -57.9634 -118.6351 61.9181 0.9761 -179.5807 -179.6796 -0.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5309 LenP2D= 18913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.06D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00589 0.01030 0.01240 0.01401 0.01503 0.01627 0.01919 0.02290 0.02485 0.02983 0.03085 0.03680 0.04040 0.04257 0.04506 0.04644 0.04841 0.04896 0.05171 0.05280 0.05422 0.05550 0.05702 0.05824 0.06026 0.06544 0.06767 0.06871 0.07229 0.07885 0.08201 0.08457 0.09344 0.09700 0.09988 0.10391 0.10569 0.10890 0.12867 0.15695 0.15959 0.16000 0.16022 0.16223 0.16870 0.19292 0.22255 0.22728 0.23946 0.25066 0.25308 0.26004 0.27672 0.27888 0.28760 0.29405 0.31090 0.33004 0.33716 0.33996 0.34060 0.34084 0.34203 0.34217 0.34253 0.34303 0.34355 0.34410 0.34450 0.34509 0.34585 0.34874 0.35912 0.36055 0.40356 0.42518 0.55122 RFO step: Lambda=-9.04633010D-07. 1 2 3 0.00177444 0.00000247 0.00000000 0.00000312 0.00000232 0.00000232 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.77337 2.76294 2.94593 2.94583 2.94429 2.08466 2.95997 2.94115 2.95688 2.08447 3.00401 2.95858 2.08720 2.86574 2.09083 2.08490 2.08992 2.95536 2.10484 2.08653 2.08656 2.87695 2.09822 2.09407 2.56781 2.07177 2.07147 2.10085 2.09796 2.08181 1.97065 1.78205 1.89121 1.98257 1.76732 2.02664 1.99060 1.78692 1.88528 1.99185 1.75087 2.02546 1.99685 1.78995 2.00886 1.92894 1.85391 1.94552 1.93088 1.80144 2.00376 1.91279 1.81605 1.96348 1.95927 1.64921 1.98866 1.97265 1.96650 1.97689 1.90181 2.01791 1.89439 1.89488 1.80168 1.90552 1.94909 1.80704 1.94588 1.96651 1.94395 1.91176 1.88858 1.82614 1.94733 1.95277 1.94369 1.94410 1.85223 1.96694 2.13709 2.17915 1.96137 2.13898 2.18283 1.94204 1.95502 1.85437 1.89469 1.90966 1.90736 1.21740 -3.05217 -0.93028 0.95780 -1.16663 3.03497 0.64193 -1.36271 2.71767 -1.21430 3.06425 0.86144 2.83755 0.83292 -1.36989 -0.97797 1.06850 -3.03119 0.97306 3.01953 -1.08016 3.13879 -1.09793 1.08557 1.27993 -2.91143 -0.78392 -0.58649 1.50534 -2.65034 -2.77650 -0.68468 1.44283 -0.57446 1.38971 -2.66981 1.26376 -3.05526 -0.83160 -2.77751 -0.81335 1.41031 0.94667 -1.11792 2.99642 -0.99440 -3.05899 1.05535 3.12775 1.06315 -1.10569 0.85565 -1.21008 2.99770 2.71903 0.65330 -1.42210 -1.38342 2.83404 0.75864 -0.04076 -2.13867 2.01948 2.07384 -0.02407 -2.14911 -2.10482 2.08046 -0.04458 1.99140 -0.11237 -2.18459 0.02399 -2.07977 2.13119 -2.08997 2.08945 0.01723 -1.93984 1.19799 0.01567 -3.12968 2.14350 -1.00185 -2.19038 1.99967 -0.08891 -0.04044 -2.13358 2.06103 2.00449 -0.08865 -2.17723 -0.01556 3.12437 2.09062 -1.05263 -2.12851 1.01142 -0.00025 -3.14013 -3.13798 0.00533 0.00012 -0.00001 -0.00015 0.00003 0.00011 -0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00003 0.00010 -0.00001 -0.00006 -0.00003 0.00002 -0.00001 -0.00005 -0.00007 0.00000 0.00002 0.00000 -0.00002 -0.00006 0.00009 -0.00002 0.00000 -0.00010 -0.00008 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00009 -0.00002 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0.00027 0.00007 0.00043 -0.00049 -0.00002 0.00019 -0.00017 -0.00010 -0.00008 -0.00048 0.00128 -0.00023 -0.00046 -0.00048 -0.00013 -0.00124 0.00453 0.00300 0.00390 0.00022 0.00028 0.00052 -0.00012 -0.00006 0.00018 0.00019 0.00025 0.00049 -0.00071 0.00008 -0.00030 -0.00089 -0.00010 -0.00048 -0.00065 0.00014 -0.00024 0.00129 0.00022 -0.00082 0.00154 0.00047 -0.00057 0.00112 0.00005 -0.00099 -0.00045 0.00003 -0.00008 -0.00049 -0.00001 -0.00013 0.00045 0.00093 0.00081 0.00053 -0.00021 0.00026 0.00003 -0.00071 -0.00024 -0.00021 -0.00095 -0.00049 0.00211 0.00163 0.00194 0.00165 0.00116 0.00147 0.00141 0.00093 0.00124 0.00005 -0.00098 -0.00068 -0.00030 -0.00133 -0.00103 -0.00064 -0.00166 -0.00136 0.00184 0.00317 0.00266 0.00188 0.00321 0.00270 0.00203 0.00335 0.00285 -0.00025 0.00110 0.00021 0.00156 0.00002 0.00137 -0.00150 -0.00030 -0.00045 -0.00154 -0.00034 -0.00049 -0.00050 0.00071 0.00056 -0.00188 -0.00178 -0.00283 -0.00273 -0.00271 -0.00262 0.00108 0.00097 -0.00031 -0.00042 2.77416 2.76323 2.94519 2.94623 2.94460 2.08458 2.96032 2.94084 2.95687 2.08443 3.00373 2.95890 2.08713 2.86528 2.09071 2.08491 2.08984 2.95492 2.10451 2.08645 2.08665 2.87688 2.09815 2.09381 2.56798 2.07165 2.07139 2.10044 2.09759 2.08193 1.97044 1.78170 1.89100 1.98267 1.76781 2.02677 1.99044 1.78633 1.88591 1.99177 1.75086 2.02511 1.99721 1.79005 2.00849 1.92947 1.85395 1.94552 1.93059 1.80144 2.00465 1.91221 1.81612 1.96340 1.95902 1.64916 1.98918 1.97251 1.96708 1.97658 1.90130 2.01761 1.89481 1.89425 1.80186 1.90664 1.94829 1.80693 1.94514 1.96674 1.94342 1.91349 1.88806 1.82594 1.94702 1.95333 1.94282 1.94463 1.85249 1.96700 2.13752 2.17866 1.96135 2.13917 2.18266 1.94194 1.95494 1.85388 1.89597 1.90943 1.90690 1.21692 -3.05230 -0.93151 0.96233 -1.16363 3.03887 0.64215 -1.36243 2.71819 -1.21441 3.06419 0.86162 2.83775 0.83317 -1.36940 -0.97868 1.06858 -3.03149 0.97218 3.01944 -1.08063 3.13814 -1.09778 1.08533 1.28122 -2.91121 -0.78474 -0.58495 1.50581 -2.65091 -2.77538 -0.68463 1.44184 -0.57490 1.38974 -2.66990 1.26326 -3.05528 -0.83173 -2.77706 -0.81242 1.41113 0.94721 -1.11813 2.99668 -0.99436 -3.05970 1.05511 3.12754 1.06220 -1.10617 0.85776 -1.20845 2.99964 2.72068 0.65446 -1.42063 -1.38200 2.83497 0.75988 -0.04071 -2.13965 2.01880 2.07354 -0.02540 -2.15014 -2.10546 2.07879 -0.04594 1.99324 -0.10920 -2.18192 0.02587 -2.07657 2.13389 -2.08794 2.09280 0.02007 -1.94009 1.19909 0.01588 -3.12812 2.14352 -1.00048 -2.19188 1.99937 -0.08936 -0.04199 -2.13391 2.06053 2.00399 -0.08794 -2.17667 -0.01744 3.12259 2.08780 -1.05536 -2.13122 1.00880 0.00082 -3.13916 -3.13829 0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000038 0.009843 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.992122e-06 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 12 7 12 4 6 8 13 5 6 7 14 5 9 15 10 16 17 18 8 19 20 21 11 22 23 11 24 25 26 27 28 1.4676 1.4621 1.5589 1.5589 1.5581 1.1032 1.5663 1.5564 1.5647 1.1031 1.5897 1.5656 1.1045 1.5165 1.1064 1.1033 1.1059 1.5639 1.1138 1.1041 1.1042 1.5224 1.1103 1.1081 1.3588 1.0963 1.0962 1.1117 1.1102 1.1016 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 4 4 4 6 6 8 5 5 5 6 6 7 2 2 2 5 5 9 3 3 3 4 4 10 2 2 2 3 3 17 1 1 1 3 3 8 2 2 2 7 7 20 4 4 4 11 11 22 5 5 11 9 9 10 1 1 1 26 26 27 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 11 11 11 12 12 12 12 12 12 12 6 8 13 8 13 13 6 7 14 7 14 14 5 9 15 9 15 15 4 10 16 10 16 16 3 17 18 17 18 18 3 8 19 8 19 19 7 20 21 20 21 21 11 22 23 22 23 23 11 24 24 10 25 25 26 27 28 27 28 28 112.9097 102.104 108.3585 113.5931 101.2597 116.1179 114.053 102.383 108.0188 114.1246 100.3175 116.0501 114.4113 102.5563 115.099 110.5201 106.2212 111.4703 110.6312 103.2147 114.8067 109.595 104.0523 112.4991 112.2577 94.4928 113.9418 113.0245 112.6723 113.2673 108.9657 115.6178 108.5407 108.5688 103.2285 109.1783 111.6749 103.5355 111.4905 112.6725 111.3803 109.5357 108.2074 104.6301 111.5736 111.8854 111.365 111.3885 106.1247 112.6971 122.4463 124.8562 112.3784 122.5547 125.0668 111.2708 112.0142 106.2474 108.5577 109.4157 109.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 7 7 7 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 5 5 5 15 15 15 3 3 4 4 16 16 1 1 1 3 3 3 19 19 19 4 4 22 22 23 23 5 5 24 1 1 1 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 7 7 7 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 8 19 26 27 28 5 9 15 5 9 15 5 9 15 3 17 18 3 17 18 3 17 18 7 20 21 7 20 21 7 20 21 4 10 16 4 10 16 4 10 16 2 17 18 2 17 18 2 17 18 1 8 19 1 8 19 1 8 19 3 10 16 3 10 16 3 10 16 11 22 23 11 22 23 11 22 23 11 24 11 24 11 24 2 20 21 2 20 21 2 20 21 10 25 10 25 10 25 9 25 9 69.7518 -174.8762 -53.3009 54.8779 -66.843 173.8911 36.78 -78.0774 155.7109 -69.574 175.5686 49.3569 162.5799 47.7226 -78.4891 -56.0334 61.2207 -173.6744 55.7525 173.0066 -61.8885 179.8394 -62.9065 62.1984 73.3346 -166.8128 -44.9153 -33.6032 86.2494 -151.8531 -159.0819 -39.2293 82.6682 -32.9139 79.6243 -152.9691 72.408 -175.0538 -47.6472 -159.1397 -46.6015 80.8051 54.2403 -64.0523 171.6823 -56.9748 -175.2674 60.4672 179.2067 60.9141 -63.3513 49.0252 -69.3325 171.7557 155.789 37.4314 -81.4804 -79.2638 162.3785 43.4667 -2.3354 -122.5367 115.7076 118.8221 -1.3792 -123.1349 -120.5974 119.2013 -2.5544 114.0988 -6.4381 -125.1677 1.3746 -119.1623 122.1081 -119.7466 119.7165 0.9869 -111.1447 68.6399 0.8979 -179.3175 122.8137 -57.4017 -125.4995 114.5726 -5.0944 -2.3171 -122.245 118.088 114.8487 -5.0791 -124.7461 -0.8917 179.013 119.7839 -60.3114 -121.9546 57.9501 -0.0144 -179.9163 -179.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464030 0.000000 2.457791 2.228320 0.000000 3.518369 1.549360 2.420338 0.000000 2.872533 2.418277 1.547191 1.550907 0.000000 3.636430 1.532030 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3.473381 4.751707 4.769361 1.522418 1.358825 0.000000 1.462086 4.724719 3.138653 4.696393 3.623200 4.547730 2.441755 3.796251 6.059206 4.774874 5.959724 0.000000 4.510180 1.103155 3.340018 2.241379 3.453515 2.271801 3.438394 2.246230 2.864179 4.291631 4.054883 5.770596 0.000000 3.051989 3.339957 1.103055 3.462260 2.254446 2.268691 2.256478 3.449436 4.315514 2.836348 3.916573 3.107678 4.344861 0.000000 3.566521 2.203921 3.241778 1.104500 2.243256 3.381389 3.355567 2.683676 2.211257 3.205577 3.197144 4.790270 2.715759 4.250869 0.000000 2.452157 3.200214 2.200007 2.257710 1.106421 3.373212 2.659707 3.251450 3.314986 2.189739 3.172115 3.031722 4.214937 2.732826 2.417751 0.000000 4.656092 2.245702 2.227861 2.702834 2.717557 1.103284 3.412631 3.427874 2.845073 2.859907 2.926925 5.362125 2.701716 2.668171 3.786080 3.795144 0.000000 4.111696 2.236466 2.237260 3.437724 3.445852 1.105940 2.651221 2.678668 4.183641 4.183279 4.533067 4.847284 2.685605 2.692585 4.302393 4.287437 1.798181 0.000000 2.106084 3.187328 2.198644 4.013459 3.501418 2.802753 1.113833 2.230061 5.365459 4.763320 5.622711 2.635919 4.039806 2.505427 4.427449 3.669592 3.826963 2.614709 0.000000 3.178523 2.215203 3.232903 3.496366 3.989736 2.885552 2.219003 1.104145 4.811672 5.328987 5.686262 4.415484 2.507091 4.109511 3.662241 4.329522 3.918478 2.733690 2.379584 0.000000 2.427668 2.230011 3.185139 2.686285 3.253615 3.370086 2.195417 1.104160 4.179184 4.702709 5.085053 3.886686 2.777005 4.192054 2.371553 3.253544 4.304825 3.767178 2.979726 1.788903 0.000000 5.701330 2.665735 3.909192 2.227632 3.283041 3.072588 4.815376 4.183433 1.110329 3.148509 2.186831 6.718461 2.534185 4.676478 2.962562 4.210603 2.583977 3.940584 5.607326 4.827986 4.561115 0.000000 5.694247 3.419324 4.492757 2.229908 3.305337 4.192520 5.234367 4.620618 1.108134 3.160420 2.185455 6.725076 3.485270 5.307664 2.367919 3.856082 3.940571 5.203496 6.228717 5.468404 4.598190 1.773196 0.000000 4.768897 4.444706 3.089841 3.505793 2.299052 3.854038 4.464617 5.169898 3.450132 1.096333 2.179716 4.865788 5.299336 2.932170 4.211558 2.693155 3.525566 4.784187 5.180529 6.127785 5.550734 4.144953 4.157149 0.000000 6.378330 4.555506 4.468813 3.497987 3.449198 4.366067 5.807940 5.835363 2.305507 2.181636 1.096172 6.938668 4.927576 4.759438 4.196890 4.168778 3.632800 5.364527 6.634931 6.717211 6.163981 2.703823 2.690499 2.615191 0.000000 2.133768 5.127867 3.498471 5.386050 4.356869 4.759671 2.688270 4.104194 6.754825 5.485025 6.667350 1.111724 6.125738 3.302105 5.585515 3.959829 5.619139 4.810028 2.395473 4.482218 4.370097 7.288078 7.511455 5.537060 7.636069 0.000000 2.141750 4.823713 2.891867 4.585836 3.237246 4.426693 2.791545 4.228543 5.759371 4.107886 5.394533 1.110195 5.919295 2.597023 4.828422 2.676691 5.054667 4.851290 3.090103 4.971839 4.429687 6.462088 6.465746 4.000955 6.287613 1.803905 0.000000 2.062190 5.533093 4.129786 5.358920 4.353046 5.539507 3.357469 4.517114 6.732638 5.481435 6.653710 1.101648 6.552169 4.150366 5.255942 3.550027 6.353127 5.884432 3.605352 5.137663 4.364654 7.482298 7.272228 5.543767 7.621847 1.806601 1.803878 0.000000 1.7091152 0.7646900 0.6423859 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= 151 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5294 LenP2D= 18778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.20D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.012477954155 -503.075934609807 -0.063456655652 -503.250816171008 -0.174881561201 -503.252794644099 -0.001978473091 -503.256179082700 -0.003384438601 -503.256556484154 -0.000377401454 -503.256574590932 -0.000018106778 -503.256577954912 -0.000003363980 -503.256957429291 -0.000379474379 -503.256957795679 -0.000000366388 -503.256957794972 0.000000000707 -503.256957823301 -0.000000028329 -503.256957823904 -0.000000000603 -503.256957824005 -0.000000000101 -503.256957824028 -0.000000000023 -503.256957824024 0.000000000004 -503.256957824 16 5.015328574558e+02 -2.696098430522e+03 9.289500544386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54485101e-03 -7.09744697e-02 -5.14855310e-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 8 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 0.010237544 0.002852947 0.031208519 -0.002764214 0.011285252 0.010000639 0.003436138 -0.008334410 -0.017548464 0.001576992 0.013697202 0.005203584 0.006759312 -0.005041831 0.000537194 -0.005682847 -0.000032107 -0.003256822 -0.010192472 0.003399496 -0.006376592 -0.002201611 0.009383871 0.001157901 -0.005317085 0.001867686 0.006060479 0.009191738 -0.011289266 -0.006555828 -0.016782232 -0.000620546 -0.004347620 0.008710201 -0.011986397 0.004985831 -0.004469535 0.006122953 0.002191698 0.002081791 -0.005672497 -0.004014083 0.002675884 0.001612829 0.004045721 0.009569331 -0.002567008 0.002740507 -0.005037990 -0.002400293 -0.002761381 0.003287062 0.003426878 -0.004102214 0.006001011 -0.001026524 -0.010348450 0.003027102 0.005485176 0.000333237 0.001962978 -0.002473001 0.005252047 -0.004189069 0.008204544 -0.002277589 -0.006577569 0.004076274 0.006305027 0.002450926 -0.009367782 -0.004767942 -0.010516916 -0.002632063 -0.001777271 0.005442364 0.000602231 -0.010542985 -0.005859448 -0.007002848 -0.006701643 0.003180614 -0.001570766 0.005356503 0.031208519 0.007274537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.268486261522 -503.268532166460 -0.000045904938 -503.268530473121 0.000001693339 -503.268532931041 -0.000002457920 -503.268831429010 -0.000298497969 -503.268831761191 -0.000000332181 -503.268831711189 0.000000050002 -503.268831791440 -0.000000080251 -503.268831797264 -0.000000005824 -503.268831797375 -0.000000000111 -503.268831797380 -0.000000000005 -503.268831797389 -0.000000000009 -503.268831797 12 5.006240338623e+02 -2.667826463585e+03 9.154390019384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754717 -9.939591 -9.930551 -9.894564 -9.893677 -9.890108 -9.889932 -9.889852 -9.887706 -9.887227 -9.885262 -9.883043 -0.923679 -0.792535 -0.730010 -0.659140 -0.649818 -0.616329 -0.607784 -0.586497 -0.508549 -0.497549 -0.477927 -0.459491 -0.438427 -0.434828 -0.432102 -0.404719 -0.381749 -0.378621 -0.355096 -0.342533 -0.337078 -0.315505 -0.307329 -0.304400 -0.303407 -0.291508 -0.283578 -0.269400 -0.264113 -0.259620 -0.247455 -0.205354 -0.191224 -0.009352 0.058749 0.088781 0.096880 0.103082 0.105498 0.116701 0.121328 0.128763 0.129489 0.136603 0.145147 0.149571 0.153011 0.163101 0.165814 0.169569 0.177530 0.183468 0.193788 0.195255 0.202542 0.214803 0.220806 0.237281 0.239413 0.254671 0.264725 0.274061 0.276078 0.292468 0.300636 0.312598 0.318094 0.327385 0.334166 0.350746 0.353214 0.358372 0.379615 0.383213 0.403462 0.407217 0.410567 0.431527 0.440204 0.446723 0.456653 0.462384 0.467680 0.474364 0.490407 0.505378 0.509742 0.520020 0.533411 0.557442 0.567483 0.606766 0.620085 0.659526 0.676388 0.686750 0.747491 0.774202 0.802870 0.853915 0.878599 0.896425 0.932460 0.951661 0.975932 0.991902 1.017690 1.048503 1.050809 1.067942 1.076622 1.088988 1.096758 1.123852 1.134875 1.150642 1.169609 1.192013 1.211886 1.222087 1.278249 1.301794 1.311577 1.396844 1.420930 1.503943 1.509158 1.783557 22.408695 22.496274 22.532387 22.578293 22.628713 22.639490 22.656744 22.690191 22.696366 22.704349 22.731311 41.562588 29.117951 15.959976 15.958650 15.957542 15.958519 15.956649 15.958953 15.957216 15.957417 15.955926 15.956860 15.956608 2.468333 1.311331 1.435136 1.452128 1.529300 1.486273 1.461326 1.587543 1.463969 1.344235 1.196106 1.337357 1.250794 1.000767 1.059861 1.160071 1.105033 1.220524 1.097257 1.188522 1.261800 1.311576 1.311102 1.171963 1.297454 1.297859 1.417503 1.379063 1.312838 1.462130 1.903189 1.559812 1.817596 1.362160 1.727227 1.277102 1.267203 1.096788 1.080711 1.206872 1.216097 1.158098 1.332032 1.275920 1.225704 1.229163 1.348688 1.435564 1.226070 1.203103 1.462314 1.098308 1.349953 1.349536 1.233836 1.515358 1.378797 1.437941 1.585689 1.310525 1.337904 1.301293 1.340668 1.515278 1.599467 1.751685 1.401089 1.658853 1.764237 1.495098 1.536435 1.783587 1.586879 1.671183 1.697848 1.606602 2.059970 2.027850 1.891943 2.130373 2.815358 2.534815 2.264515 2.033581 1.959967 1.964186 1.906703 1.835395 1.889722 1.853471 1.942814 1.653429 2.076821 1.809901 2.579921 2.522717 2.079727 2.342686 2.197596 2.932808 2.905284 2.899804 3.008595 2.980696 2.991555 2.894172 2.854867 3.098389 2.729510 3.005431 2.813747 2.957859 2.788398 2.723137 2.868289 2.646599 2.730647 2.809677 2.840577 2.726074 2.719217 2.800949 2.843849 2.905500 2.955460 3.160001 3.064266 5.118686 57.407913 57.405678 57.397597 57.415882 57.417428 57.402902 57.411268 57.373830 57.372087 57.386290 57.388505 105.844223 5.006240338623D+02 PT780.200S 2017-07-29T10:46:56.000+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 27 28 O 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 -0.253847 -0.203772 -0.259288 -0.117142 -0.144074 -0.558288 -0.067106 -0.563635 -0.546664 -0.302656 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85935 0.94530 0.92140 1.22503 1.06338 1.11860 0.38803 0.25549 0.37762 1.17439 0.81409 0.72619 0.58502 0.86305 0.89600 0.83803 0.08928 0.18615 0.01765 1.17438 0.81404 0.72529 0.59751 0.85099 0.87363 0.87668 0.03340 0.14899 0.14995 1.17439 0.81407 0.72319 0.58873 0.84561 0.84427 0.90546 0.01733 0.03404 0.17153 1.17435 0.81405 0.72378 0.60581 0.88338 0.86539 0.86851 0.05831 0.08765 0.06208 1.17432 0.81415 0.72109 0.65420 0.91200 0.85767 0.88054 0.26262 0.13587 0.11416 1.17451 0.81399 0.74085 0.57535 0.87876 0.82348 0.81823 0.12891 0.01215 0.09288 1.17430 0.81415 0.72381 0.65087 0.86067 0.88237 0.91659 0.08790 0.20299 0.21983 1.17430 0.81420 0.72669 0.65750 0.87251 0.88500 0.90699 0.13707 0.15349 0.20592 1.17448 0.81408 0.75726 0.49025 0.89968 0.89012 0.78928 0.04122 0.19196 0.23698 1.17451 0.81417 0.75948 0.49114 0.93633 0.85350 0.77897 0.13543 0.06547 0.20873 1.17436 0.81432 0.74734 0.66813 0.89722 0.80432 0.92929 0.17103 0.11315 0.19912 0.51918 0.24064 0.51891 0.23256 0.52011 0.24977 0.51360 0.23834 0.51420 0.23712 0.51475 0.26646 0.51854 0.26096 0.51647 0.25034 0.51084 0.25921 0.51152 0.27117 0.51317 0.26835 0.51550 0.24926 0.51473 0.25762 0.51223 0.28735 0.51396 0.27790 0.51422 0.25362 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 O 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 -0.286592 -0.189841 -0.244851 -0.118625 -0.143315 -0.526610 -0.059109 -0.533488 -0.533662 -0.285312 -0.217722 -0.518272 0.240174 0.248529 0.230119 0.248059 0.248683 0.218787 0.220504 0.233187 0.229952 0.217312 0.218479 0.235241 0.227652 0.200419 0.208145 0.232159 0.00000 6.59784234e-02 -6.58227180e-02 -5.32128948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1677 -0.1673 -1.3525 1.3731 -70.6573 -69.5610 -74.2606 -3.4604 -3.7914 1.0646 0.8357 1.9320 -2.7676 -3.4604 -3.7914 1.0646 -3.9953 -3.7871 7.0557 7.9069 -9.6670 -7.9827 -1.1030 1.4727 -1.8629 -4.2079 -1560.1612 -671.8144 -327.9527 -7.0614 -12.0260 17.9343 3.5377 -4.2930 -0.9478 -362.8624 -333.7277 -169.2394 -3.0318 13.0996 5.4771 0 -503.2688318 2.891E-9 1.021E-4 0.6212912,1.436363,-2.0576542,-2.5727465,-2.8188393,0.7915184 C01 [X(C11H16O1)] 0.0659784 -0.0658227 -0.5321289 @ 0.000183440 -0.000058598 0.000028646 -0.000128807 0.000014875 0.000031889 0.000168805 0.000045557 0.000102230 0.000273124 0.000028488 -0.000115870 -0.000202719 0.000062608 -0.000112809 -0.000145996 -0.000227359 0.000022852 -0.000156253 0.000154230 -0.000250874 0.000158351 -0.000258674 0.000164263 -0.000147699 0.000052012 0.000163627 0.000219380 -0.000027846 0.000010951 -0.000121834 0.000068529 -0.000011698 -0.000072670 -0.000009143 -0.000302887 0.000019297 -0.000007937 0.000021971 -0.000033290 0.000009679 -0.000011737 -0.000022806 -0.000016649 -0.000002144 -0.000030314 0.000000602 -0.000015527 0.000002903 0.000033630 -0.000073043 -0.000007884 -0.000003557 0.000004572 0.000030800 0.000068341 0.000143336 -0.000027623 0.000001232 -0.000033758 -0.000002961 0.000137450 0.000036014 0.000032644 -0.000045340 -0.000047649 0.000020231 0.000007746 -0.000055923 -0.000066370 0.000007823 0.000011082 0.000015698 -0.000043059 0.000013238 -0.000002891 0.000018904 0.000139213 0.000025613 0.000040818 0.000095639 0.000019833 -0.000054363 0.000044398 148.1171 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103719 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-462.inp" -scrdir="/scratch/" chk=000103719-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 000103719 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 16 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 15.9949146 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 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 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| 0.000740 0.000159 0.021778 0.008666 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.104798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4945822182 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523587 0.000000 2.566703 2.287472 0.000000 3.589962 1.558918 2.473628 0.000000 2.930442 2.456564 1.566347 1.589651 0.000000 3.732641 1.558867 1.556391 2.424753 2.433386 0.000000 1.467606 2.452330 1.564716 3.007203 2.533385 2.396462 0.000000 2.461570 1.558051 2.452367 2.527400 2.954636 2.409577 1.563909 0.000000 5.085726 2.636655 3.533252 1.565614 2.523609 3.153160 4.437377 3.967597 0.000000 4.351035 3.487486 2.597375 2.448954 1.516484 3.144079 3.925324 4.351797 2.395697 0.000000 5.316046 3.560970 3.486836 2.443963 2.395071 3.473381 4.751707 4.769361 1.522419 1.358825 0.000000 1.462086 4.724719 3.138652 4.696392 3.623200 4.547730 2.441755 3.796250 6.059206 4.774873 5.959723 0.000000 4.510180 1.103155 3.340017 2.241378 3.453515 2.271801 3.438393 2.246231 2.864178 4.291630 4.054883 5.770595 0.000000 3.051990 3.339957 1.103055 3.462259 2.254446 2.268691 2.256479 3.449436 4.315514 2.836348 3.916573 3.107678 4.344860 0.000000 3.566521 2.203921 3.241778 1.104501 2.243257 3.381390 3.355567 2.683676 2.211257 3.205578 3.197144 4.790270 2.715758 4.250869 0.000000 2.452157 3.200215 2.200007 2.257710 1.106421 3.373213 2.659707 3.251450 3.314987 2.189739 3.172115 3.031722 4.214937 2.732826 2.417751 0.000000 4.656093 2.245703 2.227862 2.702834 2.717558 1.103284 3.412631 3.427874 2.845074 2.859908 2.926925 5.362124 2.701715 2.668170 3.786080 3.795145 0.000000 4.111696 2.236466 2.237261 3.437724 3.445852 1.105940 2.651220 2.678667 4.183641 4.183279 4.533067 4.847283 2.685604 2.692584 4.302393 4.287437 1.798181 0.000000 2.106084 3.187328 2.198643 4.013458 3.501418 2.802753 1.113833 2.230060 5.365459 4.763320 5.622711 2.635918 4.039806 2.505427 4.427449 3.669592 3.826962 2.614709 0.000000 3.178523 2.215203 3.232903 3.496367 3.989736 2.885552 2.219002 1.104145 4.811672 5.328987 5.686263 4.415484 2.507092 4.109511 3.662242 4.329523 3.918479 2.733689 2.379584 0.000000 2.427668 2.230011 3.185140 2.686286 3.253616 3.370087 2.195417 1.104161 4.179184 4.702710 5.085054 3.886686 2.777005 4.192055 2.371553 3.253545 4.304826 3.767178 2.979726 1.788903 0.000000 5.701330 2.665734 3.909193 2.227633 3.283041 3.072588 4.815376 4.183433 1.110329 3.148509 2.186831 6.718461 2.534184 4.676477 2.962562 4.210604 2.583977 3.940584 5.607326 4.827987 4.561116 0.000000 5.694247 3.419324 4.492757 2.229909 3.305337 4.192520 5.234366 4.620618 1.108134 3.160421 2.185456 6.725075 3.485270 5.307664 2.367919 3.856083 3.940572 5.203496 6.228717 5.468404 4.598190 1.773197 0.000000 4.768897 4.444706 3.089840 3.505792 2.299052 3.854038 4.464617 5.169898 3.450133 1.096333 2.179716 4.865788 5.299336 2.932170 4.211559 2.693156 3.525566 4.784187 5.180528 6.127785 5.550734 4.144954 4.157150 0.000000 6.378331 4.555506 4.468813 3.497987 3.449199 4.366068 5.807940 5.835364 2.305508 2.181636 1.096173 6.938668 4.927576 4.759439 4.196891 4.168779 3.632801 5.364528 6.634931 6.717212 6.163982 2.703824 2.690499 2.615191 0.000000 2.133768 5.127867 3.498471 5.386049 4.356869 4.759671 2.688270 4.104193 6.754825 5.485025 6.667350 1.111724 6.125738 3.302105 5.585515 3.959828 5.619139 4.810027 2.395472 4.482218 4.370097 7.288077 7.511455 5.537060 7.636069 0.000000 2.141751 4.823713 2.891866 4.585835 3.237246 4.426693 2.791546 4.228542 5.759371 4.107885 5.394533 1.110195 5.919294 2.597023 4.828422 2.676691 5.054666 4.851290 3.090103 4.971840 4.429688 6.462088 6.465745 4.000954 6.287613 1.803906 0.000000 2.062191 5.533094 4.129786 5.358920 4.353046 5.539508 3.357469 4.517114 6.732638 5.481435 6.653710 1.101649 6.552170 4.150367 5.255942 3.550027 6.353128 5.884432 3.605352 5.137663 4.364655 7.482299 7.272228 5.543767 7.621848 1.806602 1.803878 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,6,8,2,4,5,3,7,1/CRV:2.3,4.3/rA:28OCCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s3;s2s7;s4;s5;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7091151 0.7646901 0.6423859 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= 5460 NPrTT= 27328 LenC2= 5294 LenP2D= 18778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.20D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.048059775743 -503.105228819469 -0.057169043726 -503.262990616408 -0.157761796940 -503.264100085515 -0.001109469107 -503.268303460101 -0.004203374585 -503.268691563490 -0.000388103389 -503.268711398332 -0.000019834842 -503.268716366863 -0.000004968531 -503.268811541285 -0.000095174422 -503.268811892829 -0.000000351543 -503.268811876678 0.000000016151 -503.268811924326 -0.000000047648 -503.268811927188 -0.000000002861 -503.268811927439 -0.000000000251 -503.268811927443 -0.000000000004 -503.268811927455 -0.000000000013 -503.268811927 16 5.006241122718e+02 -2.667826639588e+03 9.154391331706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.50D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.13D+01 2.42D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.35D-01 3.78D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.94D-05 4.53D-04. 41 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.70D-09 5.46D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.29D-13 3.51D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.64D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.027 3.443 108.376 -2.497 -3.012 91.304 210.703 17.639 179.012 -5.870 -7.803 160.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.100S 2017-07-29T10:52:22.000+02:00 -18.75472 -9.93960 -9.93055 -9.89457 -9.89367 -9.89010 -9.88993 -9.88985 -9.88770 -9.88721 -9.88527 -9.88304 -0.92368 -0.79253 -0.73000 -0.65914 -0.64982 -0.61633 -0.60779 -0.58650 -0.50855 -0.49755 -0.47792 -0.45949 -0.43842 -0.43482 -0.43210 -0.40472 -0.38175 -0.37862 -0.35510 -0.34253 -0.33708 -0.31550 -0.30733 -0.30440 -0.30340 -0.29151 -0.28358 -0.26940 -0.26411 -0.25962 -0.24745 -0.20535 -0.19122 -0.00934 0.05875 0.08877 0.09688 0.10308 0.10550 0.11671 0.12133 0.12877 0.12949 0.13661 0.14515 0.14957 0.15301 0.16311 0.16580 0.16957 0.17753 0.18348 0.19379 0.19525 0.20254 0.21481 0.22081 0.23728 0.23941 0.25467 0.26473 0.27406 0.27608 0.29248 0.30064 0.31259 0.31810 0.32739 0.33417 0.35076 0.35323 0.35837 0.37962 0.38321 0.40346 0.40722 0.41057 0.43152 0.44021 0.44671 0.45665 0.46238 0.46769 0.47437 0.49039 0.50539 0.50974 0.52001 0.53341 0.55743 0.56748 0.60676 0.62009 0.65954 0.67640 0.68675 0.74749 0.77422 0.80288 0.85392 0.87861 0.89644 0.93247 0.95167 0.97594 0.99190 1.01768 1.04850 1.05081 1.06795 1.07662 1.08897 1.09676 1.12386 1.13488 1.15065 1.16960 1.19201 1.21189 1.22209 1.27826 1.30182 1.31157 1.39684 1.42094 1.50395 1.50916 1.78356 22.40870 22.49628 22.53239 22.57829 22.62871 22.63949 22.65675 22.69019 22.69637 22.70435 22.73132 41.56259 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 O 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 -0.286581 -0.189778 -0.244923 -0.118555 -0.143155 -0.526723 -0.059069 -0.533627 -0.533712 -0.285316 -0.217780 -0.518301 0.240185 0.248555 0.230087 0.248056 0.248724 0.218778 0.220463 0.233222 0.229984 0.217321 0.218487 0.235219 0.227659 0.200426 0.208172 0.232180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.286581 0.050407 0.003632 0.111533 0.104900 -0.059221 0.161395 -0.070421 -0.097903 -0.050097 0.009879 0.122477 0.00000 -6.95547790e-02 -6.41275438e-02 5.32043999e-01 1.31027458e+02 3.44316479e+00 1.08375949e+02 -2.49722378e+00 -3.01223627e+00 9.13038812e+01 -13.3385 -0.0002 0.0005 0.0007 11.8433 15.4860 76.5030 94.8847 148.6498 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 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|A|A|A|A|A|A 76.3179 94.8751 148.6268 193.0242 208.4973 237.1625 277.3964 351.0698 386.4414 433.7223 468.5332 515.8048 529.1866 675.4103 714.5502 743.1665 773.3707 782.2950 797.8466 820.6316 850.5497 906.8313 920.0529 934.0801 944.1213 947.9097 956.5964 965.6360 978.6140 1011.3664 1031.2888 1039.0537 1046.9262 1065.0645 1085.7327 1100.8816 1113.0425 1116.6928 1127.7789 1140.9000 1161.6383 1169.1374 1193.1355 1205.3828 1246.0638 1254.6096 1267.1504 1271.7779 1285.1424 1288.2813 1299.4903 1305.9205 1319.1214 1340.0072 1343.0431 1434.1915 1456.6849 1462.6294 1466.2469 1477.2590 1482.2028 1632.1928 2922.2519 2927.4746 2958.3219 2999.7004 3000.8037 3006.7001 3008.2184 3012.5207 3033.3969 3048.8563 3060.4387 3076.6764 3079.2699 3098.2476 3122.1548 3157.6920 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