Gaussian 09 GINC-KIMIK2023 CBGUSER 000244493 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7938.inp" -scrdir="/scratch/" chk=000244493.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244493 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 7 5 7 4 5 6 8 18 19 20 21 10 22 23 9 24 25 26 27 11 12 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 1.4426 1.4322 1.4422 1.4349 1.5475 1.5518 1.546 1.5309 1.102 1.1048 1.1041 1.1025 1.5257 1.109 1.1079 1.5445 1.1087 1.093 1.1048 1.0941 1.5143 1.5315 1.1244 1.0954 1.0965 1.0973 1.4034 1.4032 1.0968 1.0943 1.0994 1.398 1.0878 1.3963 1.0932 1.3978 1.088 1.399 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 10 10 22 1 1 1 2 2 9 3 3 3 25 25 26 7 7 7 11 11 12 6 6 6 29 29 30 9 9 13 9 9 9 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 7 5 6 8 6 8 8 3 18 19 18 19 19 3 20 21 20 21 21 10 22 23 22 23 23 2 9 24 9 24 24 25 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 114.5683 114.1045 107.0129 110.4737 109.7541 108.4389 109.2495 111.7781 110.7771 108.9335 101.7153 112.4115 112.478 109.9756 110.7468 101.9804 108.7554 112.5043 112.4875 109.8218 113.9035 108.7384 109.8524 109.1299 109.19 105.7 110.1398 105.6462 109.5956 108.5817 108.9321 113.8856 112.2308 109.5879 112.0351 107.6995 107.8767 107.1916 113.6907 109.428 105.4508 110.6085 108.5702 108.8741 112.1132 110.9297 111.6061 107.2606 107.4326 107.2479 119.3371 121.2377 119.4122 110.9672 111.9582 110.9629 107.7795 107.2403 107.7314 120.1643 120.2345 119.5994 120.2316 119.3713 120.3875 120.2405 119.773 119.9864 120.2296 119.8245 119.9458 119.7208 120.1466 120.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 22 22 22 23 23 23 1 1 1 2 2 2 24 24 24 7 7 12 12 28 28 7 7 7 11 11 11 28 28 28 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 7 7 7 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 18 19 2 9 24 3 20 21 1 9 24 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 10 22 23 10 22 23 10 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 11 12 28 11 12 28 11 12 28 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 56.6428 -67.4993 176.3982 -56.2429 -173.3197 63.5839 -57.2462 -177.1661 66.8487 56.4858 171.7219 -63.7422 -52.8691 69.2624 -165.9489 -170.7289 -48.5975 76.1912 65.569 -172.2995 -47.5108 53.337 166.7406 -68.596 172.5197 -74.0768 50.5867 -65.4288 47.9747 172.6382 -58.3102 179.7607 64.5288 -175.2915 62.7794 -52.4525 64.215 -57.7141 -172.946 -178.1207 -58.5132 60.3337 -61.0752 58.5323 177.3792 58.9441 178.5515 -62.6015 65.4254 -174.6866 -55.1542 -172.862 -52.974 66.5584 -57.7751 62.1129 -178.3547 59.8265 -175.9559 -58.9957 -58.2976 65.9201 -177.1197 -179.8465 -55.6288 61.3313 -124.2361 57.0843 112.1864 -66.4932 -7.215 174.1054 -176.3167 63.2134 -57.1922 -50.3142 -170.7841 68.8102 68.9037 -51.5662 -171.9718 -178.4634 2.017 0.2407 -179.2789 178.473 -2.6496 -0.2057 178.6717 -0.0196 -179.8966 179.503 -0.3739 -0.0506 179.9093 -178.9166 1.0434 -0.2375 179.9321 179.6392 -0.1912 0.2726 -179.8969 -179.6872 0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9950 LenP2D= 32566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00216 0.00292 0.00376 0.00422 0.00486 0.00585 0.01127 0.01583 0.01964 0.02061 0.02080 0.02106 0.02107 0.02115 0.02117 0.02123 0.02130 0.03270 0.03741 0.04014 0.04292 0.04480 0.04778 0.05012 0.05089 0.05415 0.05482 0.05498 0.05518 0.05574 0.05602 0.05608 0.05670 0.05706 0.05853 0.06463 0.07647 0.08849 0.09165 0.10239 0.11618 0.11779 0.12035 0.12569 0.12982 0.15173 0.15341 0.15722 0.15798 0.15901 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16029 0.16071 0.16083 0.16400 0.18969 0.20566 0.21045 0.22003 0.22026 0.22559 0.23665 0.26033 0.26796 0.27262 0.28350 0.29205 0.29372 0.29528 0.30075 0.31122 0.31984 0.32712 0.32831 0.32868 0.33145 0.33222 0.33242 0.33376 0.33443 0.33870 0.34050 0.34061 0.34094 0.34230 0.34317 0.34370 0.34441 0.34815 0.35039 0.35047 0.35075 0.35171 0.36826 0.37019 0.39553 0.40003 0.41597 0.42178 0.45234 0.45805 0.45914 0.46951 RFO step: Lambda=-4.92173261D-08. 1 2 3 0.00174605 0.00000182 0.00000000 0.00000127 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D104 D105 2.79193 2.75437 2.78813 2.76590 2.93708 2.94014 2.94294 2.92292 2.10762 2.08152 2.08457 2.10712 2.92063 2.09747 2.09918 2.91088 2.11862 2.09157 2.08432 2.08802 2.89275 2.92963 2.09340 2.08861 2.08875 2.08666 2.67829 2.68373 2.08594 2.09137 2.08387 2.67170 2.07333 2.66895 2.06777 2.67044 2.07161 2.67378 2.07197 2.07143 1.93499 1.92445 1.85475 1.92492 1.92698 1.87800 1.91592 1.95967 1.94764 1.90860 1.82799 1.91696 1.95477 1.90557 1.95497 1.83838 1.90374 1.94278 1.91708 1.90481 2.02039 1.88622 1.89984 1.89938 1.89842 1.85243 1.94756 1.89470 1.89277 1.92065 1.87673 1.93155 1.93265 1.92443 1.94384 1.89310 1.88553 1.88261 1.98563 1.91896 1.82412 1.96039 1.87720 1.88963 1.95276 1.92511 1.94936 1.87365 1.88326 1.87633 2.09013 2.12609 2.06659 1.92352 1.93804 1.93605 1.88958 1.89225 1.88289 2.11383 2.08141 2.08791 2.10559 2.08268 2.09472 2.09473 2.09212 2.09634 2.10221 2.08889 2.09209 2.08342 2.09961 2.10016 1.01777 -1.10665 3.13621 -1.04256 3.12103 1.02143 -1.01965 -3.13418 1.10641 1.03940 -3.13930 -1.03416 -0.95147 1.16811 -2.99458 -2.98204 -0.86245 1.25804 1.12524 -3.03836 -0.91786 0.95902 3.01215 -1.15936 3.02088 -1.20919 0.90249 -1.12493 0.92819 3.03987 -1.10925 3.03938 1.03476 -3.12526 1.02337 -0.98125 1.04780 -1.08676 -3.09138 3.12462 -1.06329 1.02608 -1.11942 0.97585 3.06522 0.96873 3.06400 -1.12982 1.05878 -3.14005 -1.05453 -3.09685 -1.01249 1.07303 -1.08598 0.99838 3.08390 0.99887 -3.06834 -1.04370 -1.13716 1.07881 3.10346 3.07422 -0.99299 1.03165 -2.00382 1.16778 2.08516 -1.02642 0.00765 -3.10393 3.06807 0.97432 -1.11930 -0.98508 -3.07883 1.11073 1.08513 -1.00862 -3.10224 -3.11019 0.04060 0.00242 -3.12998 3.11220 -0.05087 0.00023 3.12034 -0.00177 -3.14057 3.13059 -0.00820 -0.00354 3.13747 -3.12351 0.01750 -0.00155 3.14120 3.13724 -0.00319 0.00418 -3.13857 -3.13682 0.00361 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 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0.00014 -0.00004 0.00001 -0.00006 0.00007 -0.00002 0.00002 -0.00016 -0.00006 0.00005 0.00008 0.00009 0.00000 0.00006 0.00008 -0.00009 0.00009 -0.00014 0.00000 0.00004 0.00002 -0.00008 0.00009 0.00001 -0.00008 0.00006 -0.00008 0.00003 -0.00002 -0.00002 0.00003 -0.00004 -0.00010 -0.00004 0.00010 0.00002 0.00005 -0.00003 -0.00005 0.00004 0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00003 0.00005 0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00015 -0.00001 -0.00010 -0.00006 -0.00006 0.00008 0.00020 0.00015 -0.00025 -0.00021 -0.00014 -0.00019 -0.00015 -0.00009 -0.00034 -0.00030 -0.00023 0.00017 0.00003 0.00015 0.00009 -0.00004 0.00008 0.00020 0.00007 0.00019 0.00180 0.00158 0.00159 0.00185 0.00163 0.00163 0.00188 0.00166 0.00166 0.00011 0.00007 0.00008 0.00006 0.00002 0.00003 0.00007 0.00003 0.00004 0.00048 0.00046 0.00041 0.00070 0.00067 0.00062 0.00066 0.00064 0.00059 0.00015 0.00018 0.00017 0.00003 0.00006 0.00005 0.00001 0.00004 0.00003 0.00084 0.00118 0.00092 0.00127 0.00078 0.00112 0.00055 0.00062 0.00059 0.00049 0.00057 0.00054 0.00062 0.00069 0.00066 0.00004 0.00009 -0.00030 -0.00025 -0.00006 -0.00002 0.00028 0.00032 0.00010 0.00008 0.00005 0.00003 -0.00008 -0.00005 -0.00012 -0.00008 0.00011 -0.00006 0.00013 -0.00004 -0.00012 0.00005 -0.00015 0.00002 -0.00008 -0.00002 -0.00010 -0.00024 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00017 0.00004 0.00000 -0.00001 -0.00003 -0.00016 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00003 -0.00011 -0.00004 -0.00003 -0.00001 -0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00016 -0.00008 -0.00004 -0.00008 0.00005 -0.00004 -0.00011 0.00019 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00021 0.00009 0.00001 0.00011 0.00002 -0.00002 0.00008 0.00008 -0.00014 0.00011 -0.00019 0.00006 -0.00002 0.00001 -0.00010 -0.00002 0.00009 0.00003 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00009 -0.00036 -0.00015 0.00004 0.00032 0.00007 0.00007 -0.00005 -0.00008 0.00003 0.00003 0.00009 -0.00002 0.00003 -0.00003 0.00000 0.00009 -0.00015 -0.00010 -0.00006 0.00012 0.00011 0.00000 -0.00006 0.00005 0.00000 0.00007 -0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00016 -0.00014 -0.00012 -0.00040 -0.00047 -0.00050 0.00045 0.00044 0.00053 -0.00010 -0.00013 -0.00012 0.00001 -0.00002 -0.00001 -0.00022 -0.00025 -0.00024 0.00020 0.00026 0.00032 0.00008 0.00013 0.00019 0.00022 0.00028 0.00034 0.00185 0.00159 0.00155 0.00196 0.00170 0.00166 0.00200 0.00174 0.00170 0.00014 0.00006 0.00015 0.00005 -0.00002 0.00007 0.00006 -0.00002 0.00007 0.00086 0.00082 0.00076 0.00111 0.00106 0.00101 0.00114 0.00109 0.00104 0.00067 0.00070 0.00074 0.00069 0.00072 0.00076 0.00057 0.00059 0.00063 0.00171 0.00177 0.00194 0.00200 0.00161 0.00167 0.00193 0.00204 0.00207 0.00158 0.00170 0.00173 0.00191 0.00203 0.00206 -0.00010 -0.00003 -0.00016 -0.00008 0.00008 0.00012 0.00013 0.00017 0.00009 0.00005 0.00002 -0.00003 -0.00004 -0.00003 -0.00008 -0.00007 0.00000 -0.00009 0.00005 -0.00005 -0.00002 0.00007 -0.00004 0.00006 2.79185 2.75435 2.78802 2.76566 2.93709 2.94013 2.94297 2.92294 2.10763 2.08152 2.08455 2.10714 2.92061 2.09745 2.09916 2.91105 2.11866 2.09157 2.08431 2.08799 2.89260 2.92958 2.09340 2.08859 2.08873 2.08662 2.67833 2.68362 2.08591 2.09135 2.08385 2.67160 2.07331 2.66895 2.06780 2.67046 2.07159 2.67370 2.07196 2.07142 1.93483 1.92437 1.85471 1.92484 1.92703 1.87796 1.91582 1.95987 1.94766 1.90856 1.82798 1.91698 1.95479 1.90556 1.95476 1.83847 1.90375 1.94289 1.91710 1.90479 2.02047 1.88630 1.89971 1.89949 1.89824 1.85248 1.94754 1.89471 1.89266 1.92063 1.87682 1.93158 1.93264 1.92436 1.94388 1.89308 1.88551 1.88269 1.98527 1.91881 1.82416 1.96071 1.87728 1.88971 1.95271 1.92503 1.94939 1.87368 1.88334 1.87631 2.09016 2.12606 2.06659 1.92361 1.93789 1.93594 1.88951 1.89237 1.88299 2.11383 2.08135 2.08796 2.10559 2.08275 2.09464 2.09472 2.09211 2.09635 2.10221 2.08885 2.09213 2.08342 2.09962 2.10015 1.01774 -1.10669 3.13621 -1.04272 3.12089 1.02130 -1.02004 -3.13465 1.10590 1.03985 -3.13886 -1.03363 -0.95157 1.16798 -2.99470 -2.98203 -0.86248 1.25803 1.12502 -3.03861 -0.91810 0.95923 3.01240 -1.15905 3.02095 -1.20906 0.90268 -1.12471 0.92847 3.04021 -1.10740 3.04096 1.03630 -3.12330 1.02507 -0.97959 1.04980 -1.08502 -3.08968 3.12476 -1.06323 1.02623 -1.11937 0.97583 3.06529 0.96879 3.06398 -1.12974 1.05964 -3.13923 -1.05376 -3.09574 -1.01143 1.07404 -1.08485 0.99947 3.08494 0.99954 -3.06764 -1.04296 -1.13647 1.07953 3.10422 3.07478 -0.99240 1.03229 -2.00211 1.16955 2.08711 -1.02442 0.00927 -3.10226 3.07000 0.97636 -1.11723 -0.98350 -3.07714 1.11246 1.08704 -1.00660 -3.10019 -3.11029 0.04058 0.00226 -3.13006 3.11228 -0.05075 0.00036 3.12051 -0.00168 -3.14052 3.13061 -0.00823 -0.00358 3.13743 -3.12359 0.01743 -0.00155 3.14111 3.13729 -0.00324 0.00416 -3.13850 -3.13686 0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.008902 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 7 5 7 4 5 6 8 18 19 20 21 10 22 23 9 24 25 26 27 11 12 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 1.4774 1.4576 1.4754 1.4637 1.5542 1.5559 1.5573 1.5467 1.1153 1.1015 1.1031 1.115 1.5455 1.1099 1.1108 1.5404 1.1211 1.1068 1.103 1.1049 1.5308 1.5503 1.1078 1.1052 1.1053 1.1042 1.4173 1.4202 1.1038 1.1067 1.1027 1.4138 1.0972 1.4123 1.0942 1.4131 1.0962 1.4149 1.0964 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 10 10 22 1 1 1 2 2 9 3 3 3 25 25 26 7 7 7 11 11 12 6 6 6 29 29 30 9 9 13 9 9 9 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 7 5 6 8 6 8 8 3 18 19 18 19 19 3 20 21 20 21 21 10 22 23 22 23 23 2 9 24 9 24 24 25 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 110.8666 110.263 106.2696 110.2895 110.4077 107.6013 109.7744 112.281 111.5918 109.3549 104.736 109.8339 112.0001 109.1809 112.0114 105.3312 109.076 111.3131 109.8408 109.1376 115.7599 108.0725 108.853 108.8262 108.7717 106.1362 111.587 108.5584 108.4475 110.045 107.5288 110.6696 110.7328 110.2616 111.3737 108.4668 108.0329 107.8655 113.7679 109.9482 104.5144 112.3223 107.5558 108.268 111.8849 110.3007 111.6899 107.352 107.9026 107.5055 119.7555 121.8158 118.4072 110.2096 111.0413 110.9274 108.2649 108.4181 107.8814 121.1134 119.256 119.6286 120.6412 119.3286 120.0187 120.0191 119.8694 120.1113 120.4477 119.6845 119.8678 119.371 120.2989 120.3301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 22 22 22 23 23 23 1 1 1 2 2 2 24 24 24 7 7 12 12 28 28 7 7 7 11 11 11 28 28 28 9 9 14 14 9 9 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 7 7 7 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 18 19 2 9 24 3 20 21 1 9 24 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 10 22 23 10 22 23 10 22 23 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 11 12 28 11 12 28 11 12 28 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 58.3141 -63.4066 179.6914 -59.7341 178.8216 58.5234 -58.4214 -179.5751 63.3926 59.5532 -179.8687 -59.253 -54.5154 66.9279 -171.5767 -170.8582 -49.4149 72.0804 64.4717 -174.0849 -52.5896 54.948 172.5833 -66.4267 173.0834 -69.2812 51.7088 -64.4537 53.1816 174.1716 -63.5556 174.1434 59.2871 -179.0643 58.6348 -56.2215 60.0344 -62.2666 -177.1229 179.0278 -60.922 58.7902 -64.1381 55.9121 175.6243 55.5039 175.5541 -64.7336 60.6634 -179.9115 -60.4201 -177.4365 -58.0114 61.4801 -62.2222 57.2028 176.6943 57.231 -175.8029 -59.7994 -65.1545 61.8115 177.815 176.1398 -56.8942 59.1093 -114.8105 66.9088 119.471 -58.8096 0.4385 -177.8422 175.7877 55.8245 -64.131 -56.441 -176.4041 63.6403 62.1732 -57.7899 -177.7455 -178.2005 2.3264 0.1385 -179.3346 178.3162 -2.9145 0.0132 178.7825 -0.1013 -179.9412 179.3699 -0.47 -0.2028 179.7636 -178.9637 1.0027 -0.0888 179.9777 179.7507 -0.1828 0.2396 -179.8269 -179.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350585 0.000000 2.461675 2.464450 0.000000 1.442640 2.820084 1.547499 0.000000 2.814529 1.442154 1.551824 2.491621 0.000000 3.812227 3.795138 1.545990 2.541352 2.513143 0.000000 1.432169 1.434917 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85937 0.94101 0.90164 1.04463 1.15876 1.24143 0.23585 0.30386 0.40873 1.13229 0.85942 0.93734 0.90223 1.06158 1.32932 1.06017 0.28208 0.46116 0.23369 1.17433 0.81404 0.72877 0.45447 0.87293 0.86183 0.85565 -0.02733 -0.06458 -0.03426 1.17438 0.81404 0.74364 0.63544 0.72973 0.95108 0.91979 0.08184 0.23921 0.13047 1.17441 0.81402 0.74455 0.62679 0.73172 0.92437 0.93765 0.08395 0.14731 0.21681 1.17428 0.81420 0.72175 0.64015 0.86305 0.89645 0.90428 0.08781 0.15002 0.17312 1.17455 0.81396 0.76393 0.51634 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0.51608 0.27289 0.50852 0.27101 0.51699 0.25470 0.51427 0.26334 0.51460 0.25818 0.51333 0.25276 0.51638 0.27511 0.51101 0.24758 0.52112 0.24332 0.51193 0.19837 0.52078 0.25505 0.52100 0.25389 0.52086 0.25176 2.6738 -0.6325 -0.1668 2.7527 -97.7323 -100.0250 -101.0326 -2.9239 -2.7545 -2.9205 1.8643 -0.4284 -1.4359 -2.9239 -2.7545 -2.9205 -8.7398 -1.0209 -7.0247 -18.5106 11.2282 9.7244 -17.5563 4.7903 4.1209 2.4783 -4239.7557 -1305.4198 -644.3741 -86.6674 44.1530 -58.6790 32.7483 69.6884 44.7861 -869.2081 -781.5032 -326.6939 18.1289 37.2255 -17.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415886 0.000000 2.507678 2.513606 0.000000 1.477425 2.868128 1.554236 0.000000 2.855870 1.475414 1.555854 2.488225 0.000000 3.865482 3.842029 1.557338 2.553354 2.512244 0.000000 1.457550 1.463652 2.910865 2.416879 2.411415 4.269462 0.000000 3.037663 3.033234 1.546744 2.546490 2.537996 2.577657 3.605640 0.000000 2.434409 2.461823 4.330149 3.766991 3.778696 5.766959 1.540372 4.699901 0.000000 4.560325 5.126603 2.627938 3.149141 3.943620 1.545530 5.338013 3.150037 6.776463 0.000000 2.940619 3.050380 4.723431 4.325369 4.398268 6.270567 2.572297 4.581595 1.530779 7.140550 0.000000 3.803467 2.954844 5.270530 4.945575 4.300456 6.597993 2.530932 5.747921 1.550296 7.803441 2.559185 0.000000 3.548670 4.340317 5.621906 4.973203 5.578884 7.151462 3.620499 5.355112 2.550589 7.799717 1.417292 3.643665 0.000000 3.701207 3.048752 4.797235 4.848021 4.351290 6.323086 3.243603 4.348140 2.579215 7.262929 1.420170 3.153985 2.437357 0.000000 4.637956 5.320400 6.445628 5.953108 6.511953 7.970060 4.836828 5.860501 3.860159 8.506388 2.465440 4.825794 1.413805 2.823742 0.000000 4.750547 4.324684 5.733981 5.843595 5.490087 7.229822 4.556199 4.949784 3.874703 8.011288 2.460922 4.463850 2.814418 1.412349 2.441355 0.000000 5.154185 5.319264 6.499717 6.342146 6.479015 8.010001 5.223796 5.683243 4.383392 8.608612 2.853161 5.164665 2.448438 2.453975 1.413136 1.414902 0.000000 2.125769 3.292234 2.199055 1.115303 2.777267 2.711920 2.697797 3.512636 4.094687 3.364638 4.966338 5.090818 5.643668 5.611890 6.757582 6.726318 7.242441 0.000000 2.055228 3.845423 2.216207 1.101492 3.473425 2.922876 3.327918 2.761656 4.489395 2.949559 4.828613 5.813980 5.212909 5.386462 6.053570 6.198711 6.507352 1.806775 0.000000 3.839409 2.062603 2.210234 3.470701 1.103107 2.841491 3.333092 2.744574 4.523188 4.292512 4.960447 4.851140 6.210861 4.602684 7.005686 5.622046 6.756446 3.816734 4.356639 0.000000 3.273554 2.120258 2.200370 2.773110 1.115038 2.675672 2.684570 3.506557 4.097865 4.151535 5.025910 4.429063 6.200042 5.163831 7.269902 6.403122 7.362755 2.595464 3.818099 1.807385 0.000000 4.660471 4.115338 2.174788 3.500795 2.703849 1.109931 4.862332 2.819039 6.315557 2.174337 6.740518 6.995427 7.727813 6.572975 8.467650 7.422107 8.333786 3.716233 3.927495 2.577936 2.946543 0.000000 4.089869 4.042604 2.185703 2.773649 2.695843 1.110837 4.320651 3.524590 5.860860 2.174297 6.612611 6.559556 7.532245 6.806326 8.493975 7.851693 8.642609 2.467209 3.291162 3.158011 2.379662 1.775172 0.000000 2.101321 2.094672 3.253094 2.640556 2.625336 4.320955 1.121125 4.307842 2.202004 5.442494 3.537441 2.762332 4.511906 4.278321 5.813223 5.629335 6.288325 2.431787 3.622759 3.612105 2.405587 4.965629 4.081213 0.000000 4.042760 3.476858 2.197624 3.515927 2.822919 2.802592 4.372426 1.106811 5.442006 3.442100 5.274614 6.303683 6.149977 4.777669 6.552343 5.277664 6.163001 4.366087 3.792202 2.578912 3.806828 2.591911 3.806335 5.038034 0.000000 2.708011 2.659196 2.188740 2.798523 2.746553 3.530833 3.174743 1.102975 3.974034 4.179470 3.611734 5.059593 4.375604 3.301191 4.816609 3.858410 4.594015 3.839080 3.082235 3.004399 3.798014 3.796543 4.352801 4.091004 1.793031 0.000000 3.420717 4.010270 2.204319 2.798997 3.512283 2.884563 4.323790 1.104933 5.369036 2.874802 5.150595 6.572168 5.679774 5.029466 6.070218 5.459781 5.971954 3.794985 2.559922 3.794831 4.371238 3.264550 3.891951 5.006829 1.789712 1.784711 0.000000 2.603005 3.371744 4.868288 3.967636 4.518590 6.234164 2.110747 5.339979 1.107782 7.103801 2.143239 2.169625 2.574244 3.456915 3.986761 4.603393 4.821437 4.152755 4.548945 5.388984 4.695708 6.922530 6.240132 2.448670 6.201403 4.674970 5.858654 0.000000 4.268363 5.330029 2.923899 2.857643 4.317706 2.209900 5.234808 3.552397 6.620918 1.105245 7.035465 7.756830 7.545982 7.360507 8.303095 8.129721 8.579178 2.965965 2.392816 4.893060 4.444642 3.109755 2.551800 5.282327 4.117663 4.436298 3.136313 6.778851 0.000000 5.579867 6.002728 3.569350 4.132557 4.702117 2.189926 6.270063 4.146547 7.750604 1.105318 8.188991 8.695546 8.884079 8.288800 9.607993 9.054726 9.691699 4.155704 3.969457 4.937386 4.750777 2.501139 2.495532 6.257707 4.260907 5.209593 3.899161 8.073687 1.781006 0.000000 4.827638 5.388340 2.918638 3.577057 4.322986 2.206673 5.696966 2.855714 7.034306 1.104212 7.163582 8.134542 7.751038 7.150437 8.285605 7.720659 8.275176 4.073108 3.225018 4.536884 4.772544 2.543916 3.107208 5.998593 3.026670 3.895880 2.317381 7.421387 1.786385 1.781927 0.000000 4.613289 3.975666 6.277247 5.875467 5.368295 7.650438 3.492692 6.634499 2.191849 8.809041 2.787808 1.103834 3.577472 3.415149 4.649822 4.523582 5.050631 6.053744 6.662527 5.884655 5.532197 8.057649 7.638468 3.762278 7.200932 5.846779 7.410754 2.521023 8.719921 9.730393 9.095817 0.000000 4.084422 3.292877 5.449407 5.047253 4.404109 6.614295 2.756779 6.192816 2.204596 7.859605 3.519644 1.106706 4.527784 4.195683 5.799016 5.540365 6.229135 4.946917 5.977466 5.024342 4.249035 7.047889 6.389683 2.518681 6.760215 5.660119 7.022300 2.506336 7.776339 8.671018 8.331297 1.791364 0.000000 4.168863 2.658093 5.155071 5.161598 3.995770 6.450903 2.820546 5.526838 2.200160 7.755906 2.854739 1.102735 4.137678 2.925785 5.141088 4.222449 5.180361 5.389051 6.091294 4.309752 4.223074 6.677174 6.479846 3.159287 5.902318 4.848063 6.459859 3.095712 7.865091 8.616951 8.032189 1.789872 1.786132 0.000000 3.600516 4.814863 5.945221 5.029896 5.981484 7.410901 3.796925 5.875968 2.738941 7.982065 2.175399 3.877096 1.097157 3.432222 2.176308 3.911529 3.439909 5.556580 5.196440 6.750085 6.459369 8.108247 7.684302 4.498828 6.777046 5.004237 6.116565 2.293617 7.586398 9.050096 8.026834 3.764864 4.569755 4.603717 0.000000 3.857855 2.484647 4.470263 4.800341 3.746903 5.913380 3.128561 4.130220 2.785404 7.014822 2.176356 3.021508 3.429442 1.094219 3.917838 2.176772 3.444062 5.493140 5.494635 3.817260 4.552822 6.021957 6.359511 4.070028 4.377099 3.209070 4.992066 3.837920 7.246737 7.973953 6.955382 3.491455 3.968952 2.445952 4.336705 0.000000 5.364742 6.320224 7.278989 6.655807 7.467624 8.768693 5.712641 6.678787 4.728126 9.175696 3.454068 5.720361 2.178156 3.919963 1.096248 3.437763 2.180154 7.441436 6.620618 8.010625 8.200491 9.327646 9.294335 6.635564 7.417394 5.679106 6.752497 4.654422 8.881631 10.280662 8.927051 5.454181 6.639846 6.134885 2.502186 5.014043 0.000000 5.540021 4.783407 6.130710 6.483416 5.828361 7.543168 5.289327 5.205491 4.752389 8.346881 3.450492 5.174286 3.910843 2.175012 3.436023 1.096442 2.179286 7.393910 6.857709 5.753349 6.796941 7.580749 8.230743 6.350666 5.309279 4.179342 5.751466 5.579070 8.593511 9.346213 7.976180 5.264932 6.238055 4.728424 5.007944 2.502811 4.346058 0.000000 6.146956 6.317980 7.364679 7.268098 7.416261 8.833906 6.289691 6.401308 5.479487 9.345081 3.949315 6.223289 3.443670 3.447643 2.182087 2.184011 1.096156 8.213791 7.348298 7.619659 8.346291 9.111020 9.535547 7.366013 6.798285 5.341670 6.596268 5.894447 9.338402 10.420756 8.911323 6.053623 7.298928 6.191628 4.346989 4.349914 2.516128 2.514475 0.000000 0.8267915 0.2740313 0.2468128 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9873 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.887137208829 -733.998969178433 -0.111831969605 -734.227494999367 -0.228525820934 -734.230103610992 -0.002608611625 -734.236079892265 -0.005976281273 -734.236448770776 -0.000368878511 -734.236477319147 -0.000028548371 -734.236481142266 -0.000003823119 -734.236517874283 -0.000036732018 -734.236518070698 -0.000000196414 -734.236518052465 0.000000018232 -734.236518142918 -0.000000090452 -734.236518145832 -0.000000002914 -734.236518145944 -0.000000000113 -734.236518145989 -0.000000000045 -734.236518146 15 7.311915701270e+02 -4.292213731677e+03 1.535740090144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05197132e+00 -2.48846133e-01 -6.56290855e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014324560 0.005367771 0.015903198 -0.015947733 -0.009435676 -0.011214458 0.009262758 -0.004374394 -0.003688517 0.001288998 0.008423341 0.002147781 0.000917136 0.004768432 -0.004470382 0.000455690 -0.003835392 -0.004643238 -0.009029287 0.007638541 0.003273172 -0.011857406 0.000231517 0.003296482 0.004449294 -0.010630754 0.011508559 0.004100227 0.004700418 0.001233376 0.008065501 -0.006143556 0.007667609 -0.004317766 -0.004748014 -0.005483031 -0.000330083 -0.000956889 0.002571108 0.003071419 -0.003944002 -0.011203989 -0.006470886 0.004509175 0.006971637 -0.000281155 0.003132116 -0.007465652 -0.004816214 0.008441607 -0.002646391 0.008237283 -0.004491708 0.000141190 0.007396448 -0.001061572 -0.002478017 0.008212516 0.001453700 0.000019687 0.007988527 -0.003545042 0.001657137 -0.000952776 0.000112905 -0.000647150 0.000053728 -0.001776661 0.001010385 0.000903556 -0.007128558 0.002376275 0.002805724 0.000547588 -0.008498033 0.000764226 0.001171477 -0.000241444 0.002301930 0.005082308 0.003865504 0.001748375 0.001663761 -0.009884467 -0.000146188 -0.001732857 0.006125949 0.005593432 0.000387962 -0.001202596 -0.001407383 0.004320757 -0.000974117 -0.004709288 0.000044331 0.001621332 0.003675011 -0.006724418 0.003069665 0.001047695 0.000819013 -0.002710463 0.000588506 -0.002842441 0.005362808 -0.001960132 0.000350975 0.000716232 -0.003372274 0.002838995 0.003704869 0.000296440 0.002061892 -0.005371693 -0.003301289 0.005303352 -0.001420315 0.015947733 0.005428794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.247703995892 -734.247769800092 -0.000065804200 -734.247848857017 -0.000079056925 -734.247848544030 0.000000312987 -734.247849329527 -0.000000785497 -734.247849356245 -0.000000026718 -734.247849378421 -0.000000022176 -734.247849379332 -0.000000000910 -734.247849379459 -0.000000000127 -734.247849379471 -0.000000000012 -734.247849379 10 7.304109093201e+02 -4.239264346614e+03 1.509740446743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765311 -18.763125 -9.990479 -9.943907 -9.941711 -9.916403 -9.907216 -9.902269 -9.900629 -9.892911 -9.892532 -9.891871 -9.890236 -9.888773 -9.886149 -9.880019 -9.874621 -0.969254 -0.905363 -0.767264 -0.753163 -0.716116 -0.669251 -0.658835 -0.647692 -0.624033 -0.614262 -0.592084 -0.559553 -0.540393 -0.530559 -0.503234 -0.487336 -0.449077 -0.446001 -0.433874 -0.425101 -0.409926 -0.404345 -0.394849 -0.386752 -0.382445 -0.368055 -0.363672 -0.355310 -0.350162 -0.341504 -0.333537 -0.332682 -0.323914 -0.314858 -0.311719 -0.307509 -0.303843 -0.296424 -0.287603 -0.281617 -0.279495 -0.263782 -0.262467 -0.217293 -0.210721 -0.207515 -0.204128 -0.023965 -0.022091 0.053119 0.056740 0.077495 0.094214 0.099693 0.106393 0.107720 0.115306 0.122501 0.125441 0.127208 0.130426 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1.324094 1.363717 1.385912 1.404251 1.477170 1.525422 1.764865 1.837589 22.341015 22.458546 22.510507 22.570839 22.573289 22.585818 22.600066 22.622860 22.652294 22.664178 22.672594 22.682744 22.694167 22.711496 22.796882 41.549293 41.577271 29.116874 29.116677 15.960483 15.957794 15.957820 15.959287 15.956501 15.958181 15.955403 15.955850 15.956186 15.955889 15.954901 15.957390 15.954355 15.956744 15.956142 2.312512 2.688758 1.449941 1.428488 1.478064 1.470908 1.599692 1.589472 1.476791 1.564107 1.513021 1.447878 1.541588 1.435001 1.442744 1.280420 1.312924 1.304018 1.266395 1.153151 1.104191 1.096965 1.335842 1.299015 1.165452 1.181199 1.214136 1.196153 1.338674 1.331087 1.142979 1.279487 1.269458 1.281441 1.214969 1.334643 1.143796 1.214628 1.320397 1.382386 1.351766 2.011736 1.820358 2.001481 1.264069 2.234079 1.332718 1.410715 1.401273 1.825203 1.874688 1.169151 1.240810 1.397150 1.504767 1.178955 1.249276 1.195696 1.248007 1.325378 1.175118 1.234765 1.178774 1.255488 1.204179 1.268787 1.311477 1.570627 1.393143 1.358375 1.384478 1.321000 1.358490 1.218576 1.279747 1.368476 1.362751 1.325063 1.166204 1.185987 1.482792 1.337553 1.475464 1.363978 1.158017 1.549899 1.349010 1.574733 1.629301 1.303151 1.334033 1.383666 1.438855 1.462588 1.519651 1.866619 1.633406 1.757166 1.707436 1.819016 1.546341 1.821804 1.619834 2.071655 1.729570 1.825848 2.077376 2.387499 1.784631 1.783867 2.138325 2.073564 2.037292 2.023041 2.049079 2.238340 1.798254 2.018473 1.787410 1.913928 1.955890 1.843805 1.736960 2.129421 2.016179 1.862501 2.139050 2.115790 2.089885 2.574040 2.499042 2.257308 2.010628 2.057798 2.473025 2.563095 2.576943 2.856110 2.794488 2.885987 2.920410 3.012546 2.959539 2.958833 3.022380 2.932058 2.881102 3.030931 3.074693 2.962886 2.990725 2.927264 2.538091 3.068356 2.797661 2.627957 2.847648 2.699375 2.651322 2.715053 2.774169 2.696528 2.827049 2.671073 2.843617 2.609033 2.738012 2.766621 2.816240 2.768802 2.810756 3.011198 2.847866 2.832262 2.877220 2.911056 3.003708 3.047222 5.256864 5.242843 57.407186 57.409491 57.406440 57.404386 57.406734 57.398095 57.404822 57.398360 57.394203 57.397772 57.393357 57.377483 57.390938 57.394075 57.382793 105.842553 105.845684 7.304109093201D+02 PT2706.400S 2018-01-24T11:26:36.000+01:00 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 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.227607 -0.259280 0.364157 -0.419617 -0.401565 -0.425118 0.015263 -0.760877 -0.302069 -0.732290 0.532827 -0.736168 -0.471451 -0.379053 -0.233513 -0.261054 -0.254098 0.198653 0.236186 0.227299 0.199127 0.203745 0.200886 0.197214 0.205052 0.288212 0.211029 0.220462 0.228300 0.222391 0.227217 0.233904 0.208502 0.241410 0.235560 0.289696 0.224170 0.225115 0.227383 0.00000 -9.91640 -9.90722 -9.90227 -9.90063 -9.89291 -9.89253 -9.89187 -9.89024 -9.88877 -9.88615 -9.88002 -9.87462 -0.96925 -0.90536 -0.76726 -0.75316 -0.71612 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0.18396 -3.51913 1.03668 -0.51188 -0.66377 0.63266 0.15100 0.09965 -0.07834 -0.18370 0.65018 -0.06459 0.02443 0.06106 -0.73807 0.51877 -0.16877 0.34732 0.09758 0.00155 0.38092 -0.19661 -0.24649 -0.58400 0.18021 -0.42983 -0.56736 0.13661 -0.67450 -1.01422 -0.27628 0.09480 -1.26016 0.76743 -1.72882 -0.73743 -0.74636 1.53122 -0.00227 0.18994 1.24829 -1.12886 -1.09744 1.74947 1.19755 -0.17487 0.53340 -0.59819 0.44530 1.93485 0.01815 -0.23152 -0.10016 0.02866 0.05549 -0.09521 -0.04228 -0.00646 0.00562 -0.03100 0.01049 0.01543 0.00765 0.01274 -0.03537 -0.06798 -0.04181 -0.00299 -0.01030 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85929 0.94685 0.91790 1.01582 1.15411 1.23807 0.24440 0.31304 0.41342 1.13239 0.85933 0.94394 0.92041 1.02696 1.33558 1.04883 0.27105 0.46935 0.24621 1.17437 0.81405 0.72773 0.46490 0.86325 0.85820 0.85227 -0.01801 -0.05058 -0.02358 1.17443 0.81403 0.74182 0.64244 0.70740 0.95534 0.91632 0.07136 0.24405 0.13530 1.17444 0.81401 0.74220 0.63778 0.70826 0.91997 0.94756 0.06816 0.13722 0.23215 1.17431 0.81421 0.72131 0.64670 0.85439 0.88974 0.90629 0.08417 0.14287 0.17490 1.17460 0.81394 0.76051 0.52677 0.93292 0.82541 0.70993 0.05444 0.11302 0.04419 1.17423 0.81427 0.72183 0.72212 0.93559 0.87060 0.90595 0.23861 0.15192 0.20409 1.17428 0.81397 0.71968 0.66392 0.84656 0.87203 0.92151 0.05635 0.06119 0.18223 1.17424 0.81436 0.72265 0.69840 0.90654 0.89341 0.90633 0.21084 0.18358 0.21272 1.17442 0.81393 0.75677 0.39636 0.81079 0.84850 0.91440 0.08245 -0.04367 -0.28255 1.17425 0.81431 0.72427 0.70290 0.91892 0.86965 0.91711 0.22289 0.16139 0.21040 1.17440 0.81404 0.75317 0.55396 0.82230 0.86091 0.92561 0.18614 0.15421 0.20608 1.17438 0.81400 0.75302 0.55510 0.82508 0.86351 0.92509 0.17729 0.13576 0.16050 1.17442 0.81415 0.75470 0.52061 0.82334 0.85983 0.92091 0.19320 0.11928 0.04886 1.17441 0.81412 0.75385 0.52917 0.81685 0.85984 0.92812 0.13860 0.10046 0.12998 1.17442 0.81417 0.75433 0.53494 0.82593 0.86936 0.90767 0.19740 0.18176 -0.01144 0.51331 0.30113 0.51722 0.24635 0.51646 0.25294 0.51326 0.30216 0.51323 0.28323 0.51363 0.29059 0.51562 0.29857 0.51070 0.29031 0.50642 0.21658 0.51173 0.27847 0.51467 0.26352 0.51279 0.26474 0.51064 0.27016 0.51161 0.25946 0.51044 0.26036 0.51119 0.28669 0.50990 0.24983 0.51700 0.25646 0.51418 0.22802 0.51674 0.26265 0.51685 0.26338 0.51651 0.26014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.235312 -0.254051 0.337404 -0.402488 -0.381760 -0.408889 0.044269 -0.739210 -0.311719 -0.723072 0.528591 -0.716084 -0.450824 -0.383741 -0.229299 -0.245400 -0.248562 0.185565 0.236438 0.230600 0.184584 0.203538 0.195776 0.185812 0.198983 0.276991 0.209801 0.221811 0.222471 0.219194 0.228925 0.229202 0.202120 0.240272 0.226539 0.257795 0.220606 0.219774 0.223352 0.00000 1.10848499e+00 -2.97770508e-01 6.79215312e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8175 -0.7569 0.0173 2.9174 -96.4395 -100.3327 -100.7757 -3.1315 -1.9123 -2.8301 2.7431 -1.1501 -1.5931 -3.1315 -1.9123 -2.8301 10.5695 -6.2467 -4.7745 -16.1432 14.7564 5.8600 -15.5481 3.2930 5.2425 2.2943 -4700.5456 -1269.7371 -649.5598 -93.3283 46.2978 -38.0336 12.0105 64.5843 22.9168 -931.0761 -849.5787 -322.6974 9.1292 33.6823 -16.3786 0 -734.2478494 7.417E-9 1.741E-5 2.0394557,-0.8550511,-1.1844046,-2.3281788,-1.4217341,-2.1040906 C01 [X(C15H22O2)] 1.108485 -0.2977705 0.0067922 @ 0.000016932 0.000037825 0.000015884 -0.000002929 0.000028931 0.000063819 -0.000017629 0.000011407 0.000003773 -0.000011269 -0.000018787 -0.000002831 0.000009819 -0.000009090 -0.000008817 0.000005963 0.000001001 -0.000013039 0.000023135 -0.000017830 -0.000089799 -0.000019762 0.000006410 -0.000003084 -0.000060001 0.000020361 -0.000007285 0.000003229 0.000007071 0.000017697 0.000040965 0.000003899 -0.000009163 -0.000007343 -0.000029786 -0.000018850 -0.000033613 0.000039465 -0.000002783 -0.000002812 -0.000015947 0.000027907 0.000020710 -0.000021088 0.000004838 -0.000010170 0.000011278 0.000014401 0.000013535 -0.000007174 -0.000027200 -0.000006213 0.000001000 0.000003879 -0.000000481 0.000004428 0.000001342 0.000001045 -0.000016287 0.000005589 -0.000004271 -0.000004955 0.000006752 0.000005705 -0.000007309 0.000003629 -0.000005439 0.000004008 0.000014006 0.000010364 0.000009287 0.000014523 0.000000578 -0.000004194 0.000001043 0.000004282 -0.000010043 -0.000004734 0.000002724 -0.000010649 -0.000015395 -0.000003014 0.000000843 0.000005300 0.000003216 -0.000009250 -0.000006876 -0.000007552 -0.000002781 -0.000008971 0.000007547 -0.000017015 0.000000468 0.000009141 0.000001970 0.000007620 -0.000009414 0.000012743 0.000020417 0.000008607 0.000011931 0.000018230 0.000001577 0.000003792 -0.000006243 -0.000000582 -0.000005582 -0.000007431 0.000003399 0.000003593 -0.000010793 0.000006106 -0.000008556 -0.000001235 0.000003914 -0.000004920 -0.000006586 212.15929999999992 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244493 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8579.inp" -scrdir="/scratch/" chk=000244493-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244493 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000063 0.070558 0.017477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.839334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.8651265972 214 496 214 64 64 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415886 0.000000 2.507679 2.513606 0.000000 1.477425 2.868127 1.554236 0.000000 2.855870 1.475413 1.555854 2.488225 0.000000 3.865482 3.842028 1.557338 2.553353 2.512245 0.000000 1.457551 1.463653 2.910866 2.416879 2.411415 4.269462 0.000000 3.037663 3.033234 1.546745 2.546490 2.537997 2.577657 3.605640 0.000000 2.434408 2.461823 4.330149 3.766991 3.778696 5.766958 1.540372 4.699901 0.000000 4.560326 5.126603 2.627938 3.149142 3.943621 1.545530 5.338014 3.150037 6.776463 0.000000 2.940619 3.050381 4.723432 4.325369 4.398268 6.270567 2.572297 4.581596 1.530779 7.140551 0.000000 3.803466 2.954845 5.270530 4.945574 4.300456 6.597993 2.530932 5.747922 1.550296 7.803441 2.559185 0.000000 3.548670 4.340317 5.621906 4.973203 5.578884 7.151462 3.620499 5.355112 2.550589 7.799717 1.417292 3.643665 0.000000 3.701207 3.048752 4.797236 4.848020 4.351289 6.323086 3.243603 4.348140 2.579215 7.262929 1.420170 3.153986 2.437357 0.000000 4.637955 5.320400 6.445629 5.953108 6.511953 7.970060 4.836828 5.860501 3.860159 8.506389 2.465440 4.825794 1.413805 2.823742 0.000000 4.750547 4.324684 5.733982 5.843595 5.490087 7.229823 4.556200 4.949785 3.874703 8.011289 2.460923 4.463851 2.814418 1.412349 2.441355 0.000000 5.154185 5.319264 6.499718 6.342147 6.479016 8.010001 5.223797 5.683244 4.383392 8.608613 2.853161 5.164666 2.448438 2.453975 1.413137 1.414902 0.000000 2.125770 3.292234 2.199055 1.115303 2.777268 2.711919 2.697797 3.512636 4.094687 3.364638 4.966338 5.090817 5.643668 5.611890 6.757582 6.726318 7.242441 0.000000 2.055229 3.845423 2.216208 1.101493 3.473425 2.922875 3.327919 2.761656 4.489395 2.949559 4.828614 5.813980 5.212909 5.386462 6.053570 6.198712 6.507352 1.806775 0.000000 3.839409 2.062603 2.210234 3.470700 1.103107 2.841490 3.333092 2.744574 4.523188 4.292512 4.960448 4.851140 6.210862 4.602684 7.005686 5.622047 6.756446 3.816734 4.356639 0.000000 3.273555 2.120259 2.200370 2.773109 1.115038 2.675672 2.684571 3.506558 4.097865 4.151535 5.025910 4.429063 6.200042 5.163831 7.269902 6.403123 7.362755 2.595464 3.818099 1.807385 0.000000 4.660471 4.115338 2.174788 3.500795 2.703849 1.109932 4.862333 2.819039 6.315556 2.174337 6.740519 6.995428 7.727813 6.572975 8.467651 7.422107 8.333786 3.716233 3.927495 2.577936 2.946543 0.000000 4.089869 4.042604 2.185703 2.773649 2.695843 1.110837 4.320652 3.524589 5.860859 2.174297 6.612611 6.559556 7.532245 6.806326 8.493975 7.851694 8.642609 2.467208 3.291162 3.158011 2.379662 1.775173 0.000000 2.101321 2.094672 3.253093 2.640556 2.625335 4.320954 1.121125 4.307842 2.202003 5.442494 3.537441 2.762332 4.511906 4.278321 5.813223 5.629336 6.288326 2.431787 3.622759 3.612105 2.405587 4.965629 4.081213 0.000000 4.042760 3.476858 2.197624 3.515927 2.822919 2.802592 4.372426 1.106811 5.442005 3.442100 5.274614 6.303683 6.149977 4.777669 6.552344 5.277664 6.163002 4.366087 3.792202 2.578912 3.806829 2.591912 3.806335 5.038034 0.000000 2.708011 2.659195 2.188741 2.798523 2.746554 3.530833 3.174743 1.102975 3.974033 4.179470 3.611735 5.059593 4.375603 3.301190 4.816609 3.858411 4.594015 3.839079 3.082235 3.004399 3.798014 3.796544 4.352802 4.091004 1.793031 0.000000 3.420717 4.010270 2.204319 2.798996 3.512284 2.884563 4.323791 1.104933 5.369035 2.874802 5.150595 6.572168 5.679774 5.029466 6.070218 5.459782 5.971955 3.794985 2.559921 3.794831 4.371238 3.264550 3.891951 5.006828 1.789712 1.784711 0.000000 2.603005 3.371744 4.868288 3.967636 4.518590 6.234164 2.110747 5.339979 1.107783 7.103801 2.143239 2.169625 2.574244 3.456915 3.986761 4.603394 4.821437 4.152755 4.548945 5.388984 4.695708 6.922530 6.240132 2.448670 6.201403 4.674970 5.858653 0.000000 4.268363 5.330028 2.923898 2.857643 4.317706 2.209900 5.234808 3.552397 6.620918 1.105245 7.035465 7.756829 7.545982 7.360506 8.303096 8.129721 8.579179 2.965964 2.392816 4.893060 4.444642 3.109755 2.551799 5.282326 4.117663 4.436298 3.136313 6.778850 0.000000 5.579868 6.002728 3.569350 4.132557 4.702118 2.189926 6.270064 4.146547 7.750603 1.105318 8.188991 8.695546 8.884079 8.288800 9.607994 9.054727 9.691700 4.155704 3.969457 4.937386 4.750777 2.501139 2.495532 6.257707 4.260907 5.209593 3.899162 8.073687 1.781006 0.000000 4.827638 5.388339 2.918638 3.577057 4.322987 2.206673 5.696966 2.855713 7.034305 1.104213 7.163582 8.134542 7.751038 7.150437 8.285606 7.720659 8.275177 4.073107 3.225017 4.536883 4.772544 2.543916 3.107208 5.998592 3.026670 3.895880 2.317381 7.421386 1.786384 1.781927 0.000000 4.613290 3.975666 6.277248 5.875467 5.368295 7.650438 3.492692 6.634499 2.191850 8.809042 2.787808 1.103835 3.577473 3.415149 4.649822 4.523583 5.050631 6.053745 6.662527 5.884656 5.532197 8.057649 7.638468 3.762279 7.200932 5.846780 7.410754 2.521024 8.719922 9.730394 9.095817 0.000000 4.084422 3.292877 5.449407 5.047252 4.404108 6.614294 2.756779 6.192816 2.204596 7.859605 3.519644 1.106706 4.527785 4.195683 5.799016 5.540365 6.229135 4.946917 5.977466 5.024341 4.249035 7.047889 6.389683 2.518681 6.760215 5.660119 7.022300 2.506336 7.776338 8.671018 8.331297 1.791365 0.000000 4.168863 2.658094 5.155072 5.161598 3.995771 6.450904 2.820546 5.526839 2.200160 7.755907 2.854739 1.102735 4.137679 2.925786 5.141089 4.222449 5.180362 5.389051 6.091295 4.309752 4.223074 6.677175 6.479847 3.159287 5.902319 4.848063 6.459860 3.095712 7.865091 8.616952 8.032189 1.789872 1.786131 0.000000 3.600515 4.814863 5.945221 5.029896 5.981483 7.410901 3.796925 5.875968 2.738942 7.982065 2.175398 3.877096 1.097157 3.432221 2.176307 3.911528 3.439908 5.556581 5.196440 6.750085 6.459369 8.108247 7.684302 4.498828 6.777046 5.004236 6.116565 2.293617 7.586398 9.050096 8.026834 3.764864 4.569755 4.603718 0.000000 3.857855 2.484647 4.470263 4.800341 3.746903 5.913381 3.128561 4.130221 2.785404 7.014823 2.176356 3.021509 3.429442 1.094219 3.917838 2.176772 3.444062 5.493141 5.494635 3.817260 4.552822 6.021958 6.359511 4.070028 4.377100 3.209070 4.992066 3.837921 7.246737 7.973954 6.955382 3.491455 3.968952 2.445952 4.336705 0.000000 5.364742 6.320223 7.278989 6.655807 7.467623 8.768692 5.712640 6.678787 4.728126 9.175696 3.454068 5.720361 2.178156 3.919963 1.096248 3.437763 2.180154 7.441436 6.620618 8.010625 8.200491 9.327646 9.294335 6.635564 7.417394 5.679106 6.752496 4.654421 8.881631 10.280662 8.927051 5.454181 6.639846 6.134885 2.502185 5.014042 0.000000 5.540021 4.783406 6.130710 6.483415 5.828361 7.543168 5.289327 5.205491 4.752389 8.346881 3.450492 5.174287 3.910843 2.175011 3.436023 1.096441 2.179286 7.393910 6.857709 5.753349 6.796942 7.580750 8.230743 6.350665 5.309278 4.179342 5.751466 5.579070 8.593511 9.346213 7.976179 5.264932 6.238055 4.728424 5.007944 2.502811 4.346057 0.000000 6.146956 6.317980 7.364680 7.268098 7.416261 8.833906 6.289691 6.401309 5.479487 9.345081 3.949315 6.223289 3.443669 3.447643 2.182087 2.184011 1.096155 8.213791 7.348299 7.619659 8.346291 9.111020 9.535547 7.366013 6.798285 5.341670 6.596268 5.894447 9.338403 10.420757 8.911324 6.053623 7.298928 6.191627 4.346988 4.349914 2.516128 2.514474 0.000000 C15H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,12,8,6,17,15,16,13,14,4,5,9,11,7,3,1,2/E:(6,7)(8,9)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:39OOCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s9;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s10;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8267915 0.2740313 0.2468128 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= 10731 NPrTT= 53724 LenC2= 9873 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.919170547128 -734.023328473882 -0.104157926754 -734.238618845309 -0.215290371427 -734.241453993776 -0.002835148467 -734.247574916280 -0.006120922503 -734.247855750097 -0.000280833817 -734.247887534338 -0.000031784241 -734.247892342814 -0.000004808476 -734.247829130356 0.000063212458 -734.247829389532 -0.000000259176 -734.247829350258 0.000000039274 -734.247829450760 -0.000000100502 -734.247829455498 -0.000000004738 -734.247829455622 -0.000000000124 -734.247829455640 -0.000000000018 -734.247829455636 0.000000000003 -734.247829456 16 7.304110280926e+02 -4.239264437147e+03 1.509740453001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.12D+02 5.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 4.06D+01 9.64D-01. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.09D-01 3.38D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 2.13D-05 4.37D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.81D-09 5.09D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.62D-13 3.71D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.94D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.810 -17.922 157.593 6.248 4.431 148.238 251.594 -50.739 269.009 20.075 13.436 293.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3027.800S 2018-01-24T11:39:27.000+01:00 -18.76531 -18.76313 -9.99048 -9.94390 -9.94171 -9.91640 -9.90721 -9.90227 -9.90062 -9.89291 -9.89253 -9.89187 -9.89023 -9.88878 -9.88614 -9.88002 -9.87462 -0.96926 -0.90536 -0.76726 -0.75316 -0.71612 -0.66925 -0.65883 -0.64769 -0.62403 -0.61426 -0.59208 -0.55955 -0.54039 -0.53056 -0.50323 -0.48734 -0.44908 -0.44600 -0.43387 -0.42510 -0.40993 -0.40435 -0.39485 -0.38675 -0.38244 -0.36805 -0.36367 -0.35531 -0.35016 -0.34150 -0.33354 -0.33268 -0.32392 -0.31486 -0.31172 -0.30751 -0.30384 -0.29643 -0.28760 -0.28162 -0.27949 -0.26378 -0.26247 -0.21729 -0.21072 -0.20752 -0.20413 -0.02396 -0.02209 0.05313 0.05673 0.07750 0.09421 0.09971 0.10640 0.10773 0.11531 0.12250 0.12544 0.12721 0.13042 0.13632 0.13867 0.14168 0.14403 0.14849 0.15816 0.15940 0.16523 0.16842 0.17665 0.17897 0.18289 0.18687 0.19122 0.19680 0.20293 0.20473 0.20589 0.21477 0.22292 0.23013 0.23468 0.24394 0.25247 0.25378 0.25870 0.26911 0.27568 0.28041 0.29246 0.30080 0.30656 0.31903 0.32193 0.33589 0.33842 0.34475 0.35344 0.35961 0.36317 0.36982 0.37150 0.37969 0.38139 0.38737 0.40123 0.41003 0.41088 0.42144 0.42501 0.43649 0.44591 0.45368 0.46079 0.46641 0.47522 0.48714 0.48935 0.49096 0.51001 0.51757 0.53895 0.55244 0.55395 0.56754 0.59295 0.60459 0.61380 0.62919 0.64390 0.66653 0.68609 0.70571 0.74701 0.77354 0.81873 0.84729 0.86472 0.89645 0.90582 0.91426 0.93253 0.93307 0.93772 0.96190 0.97234 0.97399 1.00122 1.00888 1.02512 1.04129 1.05607 1.05985 1.06995 1.07899 1.09860 1.10274 1.11371 1.12058 1.13657 1.15576 1.17534 1.18747 1.19501 1.19601 1.20758 1.21250 1.23084 1.27157 1.28763 1.31557 1.32409 1.36373 1.38592 1.40426 1.47718 1.52543 1.76486 1.83761 22.34102 22.45855 22.51051 22.57084 22.57329 22.58582 22.60007 22.62286 22.65230 22.66418 22.67260 22.68275 22.69417 22.71150 22.79689 41.54929 41.57727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.235415 -0.254182 0.337092 -0.402228 -0.381422 -0.408896 0.044597 -0.739116 -0.311876 -0.723084 0.528712 -0.716185 -0.450792 -0.383805 -0.229320 -0.245412 -0.248535 0.185521 0.236414 0.230522 0.184495 0.203528 0.195781 0.185726 0.198967 0.276963 0.209819 0.221825 0.222487 0.219196 0.228940 0.229219 0.202147 0.240283 0.226519 0.257797 0.220604 0.219785 0.223328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.235415 -0.254182 0.337092 0.019708 0.033595 -0.009587 0.230322 -0.053367 -0.090051 -0.052461 0.528712 -0.044535 -0.224273 -0.126008 -0.008717 -0.025626 -0.025207 0.00000 -1.10539643e+00 3.07810675e-01 2.87002689e-02 1.76810451e+02 -1.79217546e+01 1.57593289e+02 6.24849156e+00 4.43115341e+00 1.48237959e+02 -12.4426 -0.0008 -0.0007 -0.0006 3.9600 7.9937 23.2531 36.6457 56.3913 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 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|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 22.8965 36.4620 56.3875 73.6325 105.3149 139.2934 180.0102 186.6025 202.9324 213.6399 218.2691 233.7845 247.1982 274.4245 300.5664 319.9854 334.4153 395.4263 405.3653 407.3021 422.0528 480.2779 503.2313 524.7539 555.4428 611.4834 615.3458 673.5196 704.3475 738.1987 765.8777 773.1686 777.4519 850.3781 860.7039 878.7752 905.1601 921.2914 924.2481 937.3394 951.8593 956.6266 972.4617 979.0419 989.5806 991.1689 1004.8837 1016.2207 1029.6017 1040.9336 1064.8465 1065.9255 1070.4725 1106.5270 1119.2766 1170.1469 1172.7017 1185.4110 1191.4088 1200.2358 1219.3321 1238.6455 1265.4269 1287.0796 1304.3996 1319.2149 1325.7945 1337.6443 1345.4531 1349.7726 1357.9558 1362.7174 1385.3446 1387.0008 1393.4534 1396.1456 1442.7179 1447.6468 1455.0636 1467.2168 1471.9356 1472.2756 1479.4306 1481.6313 1486.1625 1487.0758 1495.5755 1592.6070 1613.8277 2857.0759 2912.7609 2922.9774 2954.2673 2979.3760 2984.8330 2985.5306 3002.5534 3004.9070 3065.4237 3070.9765 3073.4890 3076.9658 3083.7523 3086.7695 3095.5704 3102.3179 3113.9554 3121.7782 3135.7951 3152.8281 3165.7456 3.8338 3.9752 3.5366 2.2949 3.5918 2.5414 2.8594 1.6998 2.0860 1.3934 2.1339 2.1540 2.3699 1.5388 3.4952 2.2491 2.6248 2.2332 2.7945 2.0982 3.6203 5.3909 4.1216 3.4554 3.3934 4.6691 6.2639 3.4248 1.6048 4.2061 2.4680 1.3354 2.1327 1.2583 2.7840 2.2586 2.2804 1.7330 1.6935 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