Gaussian 09 GINC-KIMIK2080 CBGUSER 000256398 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.09916099999987 0 1 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29440.inp" -scrdir="/scratch/" chk=000256398.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256398 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 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 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 1 1 1 1 2 3 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 2 3 4 7 11 12 7 15 18 8 9 10 13 19 14 20 16 21 22 17 23 24 15 25 15 26 27 28 29 30 31 32 33 34 35 1.6568 1.6396 1.4846 1.9117 1.4558 1.4556 1.2135 1.3688 1.4504 1.4614 1.4103 1.4135 1.3924 1.0957 1.3861 1.1026 1.516 1.1105 1.1058 1.5163 1.1095 1.1107 1.404 1.0844 1.4133 1.0888 1.0961 1.1045 1.0981 1.0969 1.0978 1.1008 1.0938 1.0985 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 15 1 1 5 7 7 9 8 8 13 8 8 14 2 2 2 16 16 21 3 3 3 17 17 23 9 9 15 10 10 15 6 6 13 11 11 11 27 27 28 12 12 12 30 30 31 6 6 6 33 33 34 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 7 4 7 7 11 12 18 5 8 8 9 10 10 13 19 19 14 20 20 16 21 22 21 22 22 17 23 24 23 24 24 15 25 25 15 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 106.8175 117.283 97.6153 110.3573 108.3682 115.3742 116.8675 120.5993 118.2692 113.6433 120.9735 125.3756 117.4047 123.298 119.2937 121.2728 118.7114 120.0158 120.427 120.8367 118.7328 111.7092 100.2192 110.0749 111.9494 112.762 109.4302 111.2311 110.6365 99.9657 112.8915 111.9784 109.4145 118.204 120.1372 121.6585 119.0469 121.527 119.4256 125.5196 112.7313 121.749 111.2598 112.3105 111.5897 107.0247 107.586 106.7875 110.9517 111.3703 112.2354 107.5272 107.151 107.3641 110.2959 101.6584 110.2818 111.0027 112.1002 111.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 18 18 15 15 15 1 1 5 5 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 7 7 7 7 7 7 11 11 11 12 12 12 15 15 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 11 11 11 12 12 12 5 8 5 8 5 8 16 21 22 17 23 24 13 14 33 34 35 9 10 9 10 13 19 13 19 14 20 14 20 15 25 15 25 15 26 15 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 6 13 6 13 92.527 -31.8611 -155.6005 49.043 177.5725 -55.2117 -78.2835 100.7638 32.3239 -148.6288 156.5991 -24.3536 73.1901 -168.0865 -52.8873 -77.8426 48.4731 163.738 -0.5259 179.4445 -61.9134 -179.7204 62.4416 -166.1607 14.5324 12.7689 -166.5379 179.6823 -0.249 -0.982 179.0867 -179.9901 0.7028 0.7154 -178.5916 0.5813 -179.6368 -179.4883 0.2936 -0.072 -179.8123 179.2495 -0.4909 166.0566 -73.9936 45.8827 54.5672 174.517 -65.6067 -69.353 50.5968 170.4731 -165.364 -45.6206 74.7899 69.5738 -170.6827 -50.2722 -54.4478 65.2956 -174.2938 -179.9484 0.0837 0.2732 -179.6947 179.6919 -0.3365 -0.5623 179.4094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9335 LenP2D= 29275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.09D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00252 0.00261 0.00413 0.00536 0.00623 0.00912 0.01054 0.01090 0.01750 0.01949 0.02005 0.02055 0.02081 0.02096 0.02113 0.02133 0.02190 0.02266 0.03077 0.05207 0.05461 0.05634 0.05725 0.05758 0.05806 0.06036 0.07034 0.07496 0.09974 0.10627 0.10951 0.11623 0.11715 0.12040 0.13678 0.13998 0.14254 0.15737 0.15853 0.15955 0.15997 0.16000 0.16004 0.16008 0.16034 0.16064 0.16081 0.16219 0.16397 0.16435 0.17901 0.19244 0.20977 0.22036 0.22920 0.23010 0.23676 0.24273 0.24791 0.25338 0.26235 0.26662 0.27021 0.30691 0.32099 0.32464 0.32515 0.32948 0.33195 0.33241 0.33415 0.33767 0.33856 0.33920 0.33951 0.33979 0.34164 0.34230 0.34329 0.34387 0.34934 0.35488 0.35815 0.36164 0.37597 0.38828 0.39325 0.39859 0.40990 0.42384 0.44023 0.44862 0.45893 0.48476 0.48968 0.51442 0.56224 0.95335 RFO step: Lambda=-5.84334825D-08. 1 2 3 0.00182383 0.00000285 0.00000000 0.00000132 0.00000001 0.00000001 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 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 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 3.30546 3.28096 3.02057 3.71234 2.82732 2.83041 2.37615 2.62716 2.77866 2.77547 2.69542 2.70194 2.64928 2.06941 2.64623 2.07273 2.89144 2.08540 2.09109 2.88431 2.08986 2.08703 2.69175 2.06678 2.68529 2.06673 2.09147 2.08487 2.08570 2.09083 2.08504 2.08506 2.09023 2.07683 2.09032 1.83604 1.99971 1.71496 1.92246 1.83788 2.12292 2.05857 2.12531 2.06718 2.01084 2.08068 2.19167 2.05107 2.15194 2.08013 2.11220 2.06767 2.10332 2.09496 2.09527 2.09289 1.92659 1.81367 1.91919 1.95332 1.93900 1.90817 1.85300 1.90504 1.88695 1.95944 1.95951 1.89766 2.07971 2.08976 2.11372 2.09817 2.11751 2.06750 2.16990 2.01208 2.10120 1.91915 1.93078 1.92903 1.89087 1.89045 1.90265 1.91689 1.92920 1.93586 1.89293 1.89709 1.89094 1.93838 1.83029 1.93825 1.91737 1.92033 1.91741 1.65708 -0.45673 -2.73403 0.69602 2.85966 -1.10549 -1.14164 1.99971 0.74892 -2.39291 2.94831 -0.19353 1.67652 -2.50960 -0.46889 -2.77521 -0.65950 1.40196 -0.00226 3.13861 -1.06934 -3.13946 1.07363 -3.10009 0.05130 0.04124 -3.09056 -3.13606 0.00634 -0.00384 3.13856 3.13286 0.00408 0.00121 -3.12757 0.00347 -3.13903 -3.13895 0.00174 0.00170 -3.13654 3.13049 -0.00774 3.02941 -1.16588 0.94314 1.01847 3.10637 -1.06779 -1.11998 0.96792 3.07694 -3.10219 -1.01418 1.08359 1.10061 -3.09456 -0.99679 -1.04374 1.04428 -3.14113 3.14033 -0.00050 -0.00034 -3.14117 3.14020 -0.00209 -0.00465 3.13625 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00012 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00022 0.00003 0.00011 0.00004 -0.00020 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00018 -0.00001 -0.00009 -0.00008 -0.00007 0.00009 -0.00005 0.00024 0.00002 0.00001 -0.00005 0.00004 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00013 0.00001 0.00000 0.00004 0.00003 0.00005 0.00000 0.00002 0.00007 0.00004 0.00001 -0.00013 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00006 -0.00006 -0.00012 0.00018 -0.00004 -0.00003 0.00015 -0.00013 0.00004 -0.00005 0.00005 -0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00244 -0.00246 -0.00250 -0.00094 -0.00088 -0.00088 0.00031 0.00028 0.00046 0.00043 0.00034 0.00031 0.00080 0.00079 0.00085 -0.00088 -0.00082 -0.00093 -0.00025 -0.00011 0.00028 0.00027 0.00028 0.00012 -0.00014 0.00008 -0.00017 -0.00033 -0.00026 -0.00008 -0.00002 0.00034 0.00037 0.00007 0.00011 0.00003 0.00010 -0.00004 0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00021 0.00002 -0.00013 -0.00016 0.00007 -0.00008 -0.00028 -0.00005 -0.00020 0.00046 0.00041 0.00027 0.00041 0.00037 0.00023 0.00055 0.00051 0.00037 0.00017 0.00003 0.00011 -0.00003 -0.00017 -0.00004 -0.00020 -0.00007 -0.00014 -0.00015 -0.00003 -0.00001 -0.00002 -0.00012 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 0.00005 -0.00009 -0.00014 0.00013 0.00002 0.00011 0.00023 -0.00004 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00003 -0.00003 0.00002 -0.00005 0.00012 -0.00001 0.00004 -0.00019 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00007 -0.00007 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00097 -0.00087 -0.00086 0.00029 0.00031 0.00032 -0.00099 -0.00102 -0.00093 -0.00095 -0.00099 -0.00101 0.00033 0.00035 0.00033 -0.00005 -0.00021 -0.00014 -0.00003 -0.00025 0.00014 0.00014 0.00014 0.00007 0.00020 0.00003 0.00017 0.00003 0.00010 -0.00010 -0.00003 -0.00007 0.00000 0.00007 0.00014 0.00003 -0.00002 -0.00004 -0.00009 0.00002 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0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00341 -0.00333 -0.00336 -0.00065 -0.00058 -0.00056 -0.00068 -0.00074 -0.00047 -0.00053 -0.00064 -0.00070 0.00113 0.00114 0.00117 -0.00093 -0.00103 -0.00107 -0.00028 -0.00036 0.00042 0.00041 0.00042 0.00019 0.00006 0.00012 0.00000 -0.00030 -0.00017 -0.00018 -0.00005 0.00027 0.00037 0.00015 0.00025 0.00006 0.00008 -0.00007 -0.00006 0.00001 0.00005 -0.00009 -0.00006 -0.00014 0.00007 -0.00007 -0.00020 0.00002 -0.00012 -0.00024 -0.00003 -0.00017 0.00025 0.00025 0.00014 0.00025 0.00025 0.00014 0.00047 0.00047 0.00036 0.00001 0.00010 0.00000 0.00008 -0.00006 -0.00014 -0.00009 -0.00017 3.30533 3.28103 3.02057 3.71244 2.82734 2.83009 2.37613 2.62720 2.77866 2.77546 2.69541 2.70193 2.64929 2.06941 2.64623 2.07273 2.89145 2.08541 2.09111 2.88434 2.08989 2.08707 2.69174 2.06678 2.68528 2.06673 2.09145 2.08485 2.08572 2.09081 2.08505 2.08507 2.09023 2.07683 2.09032 1.83628 1.99975 1.71478 1.92224 1.83793 2.12303 2.05863 2.12577 2.06716 2.01088 2.08058 2.19173 2.05112 2.15189 2.08014 2.11219 2.06768 2.10332 2.09496 2.09530 2.09285 1.92646 1.81377 1.91915 1.95333 1.93905 1.90817 1.85313 1.90505 1.88706 1.95928 1.95952 1.89758 2.07970 2.08976 2.11373 2.09816 2.11750 2.06752 2.16990 2.01207 2.10121 1.91919 1.93076 1.92894 1.89104 1.89042 1.90260 1.91700 1.92914 1.93582 1.89291 1.89714 1.89090 1.93839 1.83027 1.93824 1.91739 1.92033 1.91741 1.65367 -0.46006 -2.73738 0.69537 2.85908 -1.10605 -1.14232 1.99897 0.74846 -2.39344 2.94766 -0.19423 1.67765 -2.50846 -0.46771 -2.77613 -0.66053 1.40089 -0.00254 3.13825 -1.06892 -3.13905 1.07405 -3.09990 0.05136 0.04136 -3.09057 -3.13636 0.00617 -0.00402 3.13851 3.13313 0.00446 0.00136 -3.12732 0.00353 -3.13896 -3.13902 0.00168 0.00171 -3.13649 3.13040 -0.00780 3.02926 -1.16581 0.94307 1.01828 3.10639 -1.06791 -1.12022 0.96789 3.07678 -3.10195 -1.01393 1.08373 1.10086 -3.09431 -0.99665 -1.04327 1.04475 -3.14078 3.14035 -0.00040 -0.00034 -3.14109 3.14014 -0.00222 -0.00475 3.13608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000013 0.008460 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269351e-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 1 1 1 1 2 3 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 2 3 4 7 11 12 7 15 18 8 9 10 13 19 14 20 16 21 22 17 23 24 15 25 15 26 27 28 29 30 31 32 33 34 35 1.7492 1.7362 1.5984 1.9645 1.4962 1.4978 1.2574 1.3902 1.4704 1.4687 1.4264 1.4298 1.4019 1.0951 1.4003 1.0968 1.5301 1.1035 1.1066 1.5263 1.1059 1.1044 1.4244 1.0937 1.421 1.0937 1.1068 1.1033 1.1037 1.1064 1.1034 1.1034 1.1061 1.099 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 15 1 1 5 7 7 9 8 8 13 8 8 14 2 2 2 16 16 21 3 3 3 17 17 23 9 9 15 10 10 15 6 6 13 11 11 11 27 27 28 12 12 12 30 30 31 6 6 6 33 33 34 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 7 4 7 7 11 12 18 5 8 8 9 10 10 13 19 19 14 20 20 16 21 22 21 22 22 17 23 24 23 24 24 15 25 25 15 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.1973 114.5752 98.2599 110.1488 105.3026 121.6345 117.9471 121.7713 118.4408 115.2124 119.2142 125.5733 117.5176 123.2973 119.1828 121.0199 118.4685 120.5116 120.0322 120.0502 119.9136 110.3853 103.9158 109.9616 111.917 111.0967 109.3302 106.1691 109.1507 108.1141 112.2676 112.2719 108.7279 119.1583 119.7344 121.1073 120.2165 121.3242 118.459 124.3262 115.2838 120.3899 109.9593 110.6257 110.5254 108.3389 108.3146 109.0135 109.8297 110.5347 110.9164 108.4571 108.6953 108.3429 111.0611 104.8679 111.0535 109.8574 110.0265 109.8593 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 18 18 15 15 15 1 1 5 5 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 7 7 7 7 7 7 11 11 11 12 12 12 15 15 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 11 11 11 12 12 12 5 8 5 8 5 8 16 21 22 17 23 24 13 14 33 34 35 9 10 9 10 13 19 13 19 14 20 14 20 15 25 15 25 15 26 15 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 6 13 6 94.9439 -26.1687 -156.6482 39.879 163.8464 -63.3397 -65.4114 114.5748 42.9101 -137.1037 168.9256 -11.0883 96.0575 -143.7893 -26.8652 -159.0076 -37.7866 80.3262 -0.1297 179.8288 -61.2684 -179.8779 61.5142 -177.6218 2.9391 2.3628 -177.0763 -179.6831 0.3631 -0.2201 179.8261 179.4996 0.2339 0.0693 -179.1963 0.1987 -179.8533 -179.8485 0.0995 0.0975 -179.7103 179.3641 -0.4437 173.5722 -66.8002 54.0381 58.3541 177.9817 -61.18 -64.17 55.4575 176.2959 -177.7426 -58.1084 62.0853 63.0605 -177.3053 -57.1116 -59.8016 59.8326 -179.9738 179.9279 -0.0286 -0.0194 -179.9758 179.9202 -0.1195 -0.2666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.09916099999987 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.656787 0.000000 1.639610 2.646724 0.000000 1.484579 2.683996 2.566289 0.000000 2.643426 3.169292 3.038248 3.870414 0.000000 6.813354 7.358738 8.176821 6.570052 6.380631 0.000000 1.911685 2.690528 2.884149 2.879389 1.213471 5.612069 0.000000 2.943809 3.653668 4.175715 3.346172 2.379440 4.150794 1.461448 0.000000 4.220784 4.700427 5.320677 4.753668 2.836161 3.693876 2.454023 1.410332 0.000000 3.272634 4.106569 4.661736 3.018086 3.645840 3.600155 2.530249 1.413539 2.436795 0.000000 2.654087 1.455761 3.479698 3.080252 4.618300 8.155537 4.043920 4.823812 5.932060 4.957631 0.000000 2.690157 3.107915 1.455628 3.922302 2.945808 8.930402 3.341523 4.789981 5.672018 5.596622 4.071058 0.000000 5.374038 5.840899 6.578925 5.648336 4.225545 2.465275 3.749693 2.442650 1.392379 2.825159 6.940957 7.032711 0.000000 4.648280 5.361757 6.042731 4.264737 4.801664 2.316472 3.788721 2.429807 2.805835 1.386113 6.113923 6.961866 2.461075 0.000000 5.527386 6.100384 6.865440 5.428672 5.018267 1.368760 4.248184 2.788245 2.399507 2.412704 7.001392 7.573315 1.403971 1.413332 0.000000 3.257401 2.459672 4.460178 3.081087 5.336808 7.495676 4.484977 4.830498 5.958426 4.572227 1.515955 5.317263 6.716633 5.505372 6.502076 0.000000 3.348295 3.008029 2.452871 4.577733 3.886463 9.775861 4.241848 5.666880 6.526385 6.447647 3.614647 1.516297 7.880749 7.806742 8.426783 5.074091 0.000000 7.917778 8.373056 9.229149 7.840770 7.088527 1.450358 6.506839 5.083708 4.263840 4.827822 9.255432 9.832132 2.874530 3.664750 2.420222 8.675744 10.672949 0.000000 4.517904 4.857568 5.395336 5.327930 2.515555 4.611473 2.630977 2.162020 1.095705 3.423514 6.197498 5.459639 2.160013 3.901311 3.399944 6.453274 6.278164 4.948570 0.000000 2.834215 3.821806 4.212161 2.141889 3.991023 4.462544 2.794644 2.193586 3.443846 1.102650 4.456978 5.357492 3.927677 2.146304 3.409255 3.990894 6.170462 5.782927 4.342729 0.000000 3.508156 1.981462 4.196515 4.144149 5.016426 8.733787 4.629967 5.440208 6.381890 5.731861 1.110542 4.457366 7.401751 6.837974 7.585912 2.188605 3.677037 9.734178 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1.82858 1.83466 0.16445 0.16586 0.16399 0.59716 0.54957 0.61375 0.34155 0.25732 0.11665 1.13233 0.85943 0.92975 0.94860 1.10993 1.16966 1.16977 0.34523 0.40551 0.45265 1.13231 0.85943 0.93066 0.94939 1.25656 1.11353 1.08356 0.47927 0.35259 0.33388 1.13248 0.85921 0.94754 1.01202 1.18962 1.18675 1.03389 0.48605 0.47962 0.32518 1.13245 0.85920 0.97246 0.84823 1.28005 1.03359 1.09040 0.40968 0.32136 0.21588 1.13230 0.85936 0.94621 0.88922 1.05230 1.21367 1.18227 0.21318 0.38907 0.36455 1.17455 0.81367 0.77509 0.63305 0.90073 0.76725 0.84278 0.11894 0.13858 0.12850 1.17427 0.81388 0.75102 0.42167 0.87516 0.84569 0.92342 -0.08777 0.12776 -0.25776 1.17439 0.81394 0.75478 0.56582 0.86934 0.78694 0.95379 0.10089 0.18015 0.16279 1.17439 0.81392 0.75548 0.58525 0.90246 0.77587 0.93610 0.12283 0.16519 0.08981 1.17442 0.81424 0.75118 0.58096 0.78788 0.90244 0.89266 0.09690 0.10999 0.12503 1.17440 0.81418 0.74911 0.60729 0.93358 0.93270 0.72436 0.09661 0.16592 0.07666 1.17426 0.81408 0.74469 0.53294 0.91047 0.84406 0.90870 0.14719 0.20867 0.08789 1.17432 0.81404 0.74989 0.54499 0.88304 0.82650 0.93361 0.08311 0.19797 0.17112 1.17448 0.81395 0.78469 0.29409 0.80426 0.78158 0.95113 -0.00117 0.12475 -0.07095 1.17419 0.81436 0.72552 0.68257 0.92324 0.90205 0.91109 0.20256 0.16723 0.18408 1.17420 0.81439 0.72777 0.67288 0.87826 0.93189 0.92465 0.12758 0.20770 0.20953 1.17432 0.81427 0.75211 0.68506 0.81637 0.95125 0.88541 0.12505 0.18037 0.15574 0.51102 0.21682 0.50023 0.18293 0.51334 0.26698 0.51510 0.26668 0.50597 0.22874 0.51351 0.27294 0.51817 0.22673 0.51216 0.22208 0.51131 0.27452 0.50409 0.21878 0.50978 0.26289 0.51114 0.27314 0.51107 0.26960 0.50897 0.23187 0.51607 0.25387 0.51302 0.23619 0.51618 0.25446 2.6667 -3.4059 2.6113 5.0528 -82.2580 -114.6001 -118.9818 -7.1035 2.1803 4.4247 23.0220 -9.3202 -13.7018 -7.1035 2.1803 4.4247 131.7686 -158.0849 -27.7243 30.8157 -100.9709 26.6983 31.1932 -62.7670 9.6009 -30.6868 -4798.5057 -1904.4191 -983.0734 713.0877 228.1066 958.8590 -242.6993 94.7180 -273.8203 -1134.9976 -1104.7685 -498.1850 -79.0512 -5.7728 340.3046 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 0 255.09916099999987 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749173 0.000000 1.736209 2.768799 0.000000 1.598418 2.817820 2.735186 0.000000 2.746766 3.197193 3.171690 4.162982 0.000000 6.890695 7.752886 8.180471 6.710292 6.481122 0.000000 1.964486 2.811785 2.945155 3.115777 1.257405 5.686449 0.000000 2.972001 3.884027 4.177294 3.529823 2.426289 4.218135 1.468714 0.000000 4.289636 5.014441 5.323629 4.955368 2.869835 3.740131 2.475356 1.426355 0.000000 3.255039 4.305254 4.645356 3.114478 3.718413 3.671834 2.550914 1.429805 2.463260 0.000000 2.784071 1.496152 3.657546 3.180442 4.691857 8.652490 4.208488 5.107786 6.309241 5.220080 0.000000 2.827763 3.173697 1.497788 4.123371 3.169356 9.096668 3.508312 4.928507 5.836218 5.705629 4.139209 0.000000 5.432818 6.192568 6.560256 5.812845 4.271331 2.488985 3.776792 2.461891 1.401938 2.846381 7.373796 7.186166 0.000000 4.650020 5.626866 6.014923 4.339446 4.876420 2.374757 3.818215 2.451405 2.826327 1.400324 6.459722 7.074447 2.469022 0.000000 5.576243 6.448983 6.851524 5.555115 5.102022 1.390232 4.298391 2.831082 2.437270 2.446017 7.436415 7.723634 1.424410 1.420996 0.000000 3.609514 2.484844 4.886849 3.609783 5.407085 8.208809 4.736532 5.255765 6.397839 5.112203 1.530082 5.521117 7.248601 6.136884 7.131081 0.000000 4.051737 4.422559 2.417897 5.047380 4.638610 10.412124 4.955471 6.323542 7.249719 6.992230 5.068316 1.526312 8.573050 8.350449 9.061424 6.547210 0.000000 8.005354 8.793145 9.222083 8.003774 7.163477 1.470402 6.570153 5.143671 4.296850 4.901979 9.788685 9.995677 2.896091 3.731108 2.458033 9.368353 11.338727 0.000000 4.606997 5.164378 5.414592 5.553165 2.524705 4.652036 2.648838 2.173204 1.095085 3.447787 6.562223 5.644736 2.173377 3.921180 3.437622 6.800086 7.059092 4.970926 0.000000 2.761107 3.905583 4.195223 2.176229 4.054305 4.541186 2.799218 2.195006 3.459731 1.096842 4.600897 5.430276 3.943178 2.166999 3.440204 4.511770 6.608817 5.864204 4.355019 0.000000 3.587345 2.061660 4.140286 4.203580 5.106328 9.563602 4.867936 5.901359 7.002766 6.177852 1.103547 4.253118 8.135287 7.431461 8.322363 2.195333 5.057979 10.632715 7.114159 5.634654 0.000000 2.803205 2.143208 3.398890 2.822247 5.151026 8.977710 4.574213 5.469531 6.780874 5.424930 1.106559 4.092994 7.827042 6.679075 7.780201 2.187346 4.775465 10.195239 7.104625 4.638800 1.802973 0.000000 2.920964 2.613183 2.133818 4.310825 3.241846 9.306679 3.635729 5.094459 5.988610 5.901977 3.504544 1.105905 7.359431 7.283695 7.923489 4.909994 2.198158 10.195969 5.761503 5.630100 3.409874 3.668206 0.000000 3.217397 3.701207 2.119358 4.622205 2.608177 8.741958 3.246056 4.626299 5.310396 5.603398 4.898459 1.104407 6.674159 6.904085 7.369543 6.164611 2.197064 9.515168 4.969635 5.532850 5.044002 4.987913 1.796397 0.000000 6.407798 7.086840 7.452631 6.880177 4.919665 2.781483 4.639022 3.449235 2.163921 3.940059 8.310167 7.950844 1.093693 3.465541 2.198824 8.183331 9.337184 2.592290 2.500384 5.036851 9.011044 8.818232 8.113201 7.337301 0.000000 5.241123 6.232098 6.623763 4.606957 5.853654 2.553103 4.724145 3.453190 3.919525 2.179312 6.871085 7.805354 3.447781 1.093669 2.167139 6.410610 9.008268 4.021765 5.014514 2.515952 7.900190 6.989946 8.026056 7.734381 4.355150 0.000000 4.567643 3.442210 5.699350 4.394736 6.479034 9.118134 5.824441 6.337013 7.487663 6.101740 2.173058 6.308340 8.295983 7.063961 8.104081 1.106760 7.180478 10.304785 7.903043 5.428589 2.528671 2.555502 5.659535 7.047204 9.232553 7.230347 0.000000 3.397725 2.800912 4.862953 3.008663 5.383075 7.404752 4.497326 4.767649 5.970729 4.361914 2.178910 5.751180 6.689592 5.295228 6.393173 1.103268 6.811634 8.641873 6.532104 3.674476 3.107904 2.508325 5.324822 6.337546 7.676327 5.453960 1.791785 0.000000 4.022219 2.697709 5.379903 4.293169 5.272750 8.017879 4.723162 5.173806 6.132928 5.189009 2.177970 5.843695 6.956498 6.134934 6.954372 1.103707 7.004934 9.063840 6.456251 4.802688 2.553515 3.102409 5.132307 6.347372 7.804893 6.504149 1.791866 1.796884 0.000000 4.934347 5.078778 3.394319 6.059280 5.084785 11.169022 5.620964 7.033374 7.829022 7.837039 5.741452 2.167839 9.188879 9.190631 9.801701 7.241229 1.106420 12.011490 7.498320 7.537558 5.552041 5.567687 2.559529 2.537931 9.874032 9.911176 7.854839 7.616414 7.599504 0.000000 4.379212 5.111258 2.645258 5.199493 4.952172 10.362936 5.194334 6.444321 7.347951 7.047359 5.812506 2.174506 8.607902 8.346352 9.052629 7.233833 1.103354 11.286703 7.200841 6.670427 5.947812 5.416082 3.109292 2.547274 9.365893 8.970713 7.896997 7.356884 7.744628 1.792913 0.000000 4.192848 4.406739 2.684487 4.961400 5.316737 10.863551 5.459936 6.804715 7.862712 7.311045 4.722563 2.179335 9.162185 8.687045 9.527892 6.224696 1.103367 11.882302 7.772984 6.780593 4.660612 4.265116 2.537003 3.111818 9.994746 9.251218 6.714408 6.534354 6.803931 1.795604 1.789148 0.000000 8.105409 9.009428 9.154214 8.204875 7.040772 2.134124 6.562141 5.200378 4.225305 5.136922 10.113569 9.861895 2.884915 4.101884 2.783443 9.850250 11.154870 1.106101 4.768827 6.136686 10.938147 10.487966 10.149967 9.288261 2.391484 4.518716 10.835648 9.154476 9.577308 11.788704 11.028468 11.777294 0.000000 8.897240 9.702151 10.145544 8.759144 8.214999 2.049197 7.562870 6.113329 5.358319 5.708737 10.620643 10.986399 3.964581 4.422970 3.324074 10.110822 12.310214 1.099012 6.064840 6.589846 11.497785 10.994499 11.196219 10.539349 3.686746 4.469808 10.996908 9.327963 9.828084 13.016742 12.232783 12.820849 1.804752 0.000000 8.093768 8.678978 9.370662 8.235773 7.059008 2.134068 6.567276 5.202743 4.228219 5.139448 9.682042 10.034561 2.886513 4.104560 2.785057 9.210080 11.442874 1.106150 4.772409 6.142730 10.454699 10.199887 10.128027 9.537652 2.391639 4.523142 10.146084 8.572357 8.781634 12.055372 11.486995 11.995200 1.812464 1.804813 0.000000 0.6761797 0.1741346 0.1548437 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9156 LenP2D= 28298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1183.11188210099 -1183.26098522602 -0.149103125034 -1183.38982943438 -0.128844208361 -1181.51886756149 1.870961872887 -1183.43623449175 -1.917366930257 -1183.52632921940 -0.090094727647 -1183.59770441996 -0.071375200558 -1183.63589595254 -0.038191532586 -1183.63962703378 -0.003731081233 -1183.63981459922 -0.000187565449 -1183.63983573987 -0.000021140650 -1183.63984154790 -0.000005808027 -1183.64009582405 -0.000254276149 -1183.64009601474 -0.000000190692 -1183.64009660643 -0.000000591693 -1183.64009698658 -0.000000380149 -1183.64009700492 -0.000000018341 -1183.64009700970 -0.000000004776 -1183.64009701056 -0.000000000861 -1183.64009701062 -0.000000000063 -1183.64009701062 0.000000000004 -1183.64009701 21 1.180075453682e+03 -5.825664304161e+03 1.940059646034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04917900e+00 -1.33998447e+00 1.02735211e+00 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 15 8 8 8 8 8 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 0.036614917 0.000131397 0.066557144 -0.006101471 -0.017329925 0.018679266 -0.006878017 0.024849881 -0.003468041 0.012562150 -0.012792887 -0.118541687 0.004823465 0.029451123 0.073203918 0.004726405 -0.004265204 -0.006526122 -0.000958110 -0.021605143 -0.051874753 -0.003740122 0.001881879 0.000877722 -0.000282118 0.003927639 0.012239923 -0.011955245 0.001893320 -0.017052892 -0.019070981 -0.013776828 0.010496612 -0.004851125 0.026390051 0.013577832 0.001285754 0.000680206 0.004782259 -0.000821274 0.001333638 0.001687082 -0.002952514 -0.001661372 -0.014552902 0.004768463 -0.003606621 -0.013669776 -0.007737537 -0.006124585 0.006736203 0.004394665 -0.005173918 -0.011654846 -0.000750330 0.000126448 -0.000294513 0.001119897 -0.000070071 0.005601816 -0.003881806 -0.000124041 -0.008240079 -0.001237681 -0.000375429 -0.001647591 -0.005775185 0.001581427 -0.003054126 -0.002262883 -0.003170490 0.007756480 0.004146953 -0.001765672 0.004249778 0.001791658 -0.001287015 -0.002037065 -0.006648517 -0.003351800 -0.000366870 -0.001228353 0.002110985 0.002307979 0.001193423 -0.002427297 0.004904372 -0.001106239 0.004565999 0.004802530 -0.002580832 0.002794453 -0.004172046 0.002327718 -0.000345001 0.000187519 0.005241371 0.003877566 0.005407862 0.005423390 -0.001943461 0.005737603 0.000400109 -0.004399253 0.007359409 0.118541687 0.018170991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.67941745333 -1183.67943279833 -0.000015344998 -1183.67943210302 0.000000695307 -1183.67943295885 -0.000000855823 -1183.67943299136 -0.000000032510 -1183.67943301009 -0.000000018735 -1183.67943301193 -0.000000001834 -1183.67943301207 -0.000000000146 -1183.67943301209 -0.000000000015 -1183.67943301210 -0.000000000015 -1183.67943301 10 1.178582495692e+03 -5.707067024189e+03 1.881829936994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 -76.477553 -18.821692 -18.785477 -18.779792 -18.775618 -18.735768 -10.012932 -9.996208 -9.971582 -9.951029 -9.942829 -9.937966 -9.935514 -9.932660 -9.927879 -9.923755 -9.884644 -9.883457 -6.448673 -4.665715 -4.665097 -4.663179 -0.998122 -0.980675 -0.945717 -0.910684 -0.866013 -0.802064 -0.721448 -0.705101 -0.687550 -0.676608 -0.665319 -0.608152 -0.575595 -0.573737 -0.555104 -0.534332 -0.511074 -0.494889 -0.464198 -0.451119 -0.439962 -0.436069 -0.418847 -0.415821 -0.410654 -0.401890 -0.398008 -0.388700 -0.382647 -0.375525 -0.364227 -0.362366 -0.353412 -0.350151 -0.337461 -0.335703 -0.333987 -0.319286 -0.315702 -0.302113 -0.299074 -0.290585 -0.280001 -0.267431 -0.252984 -0.243420 -0.230874 -0.228641 -0.222333 -0.207671 -0.117919 -0.059190 -0.034088 -0.026278 0.021929 0.027398 0.034054 0.052291 0.073782 0.085278 0.088952 0.090311 0.098833 0.113960 0.121375 0.130120 0.132591 0.135868 0.142008 0.146077 0.150435 0.162656 0.168548 0.170600 0.174956 0.178113 0.181911 0.192395 0.193673 0.197175 0.201257 0.205035 0.212197 0.214138 0.217610 0.245542 0.253694 0.262558 0.271597 0.274242 0.276625 0.282424 0.285129 0.289702 0.292644 0.298410 0.311364 0.313902 0.315747 0.321449 0.334496 0.347041 0.353061 0.356881 0.360323 0.368950 0.379747 0.382738 0.391611 0.397334 0.411533 0.416602 0.428580 0.431626 0.434783 0.460284 0.471715 0.485801 0.486708 0.518161 0.536881 0.554088 0.578888 0.596396 0.607592 0.620281 0.645077 0.674201 0.681501 0.699795 0.710114 0.718833 0.742196 0.751958 0.760978 0.781738 0.799408 0.811600 0.825909 0.831982 0.846816 0.863478 0.875948 0.895815 0.912131 0.918736 0.933878 0.941818 0.971485 0.982510 0.992211 1.009495 1.020191 1.027799 1.035845 1.038929 1.057471 1.065436 1.082747 1.083144 1.088626 1.095122 1.101094 1.124201 1.139877 1.147264 1.173323 1.227873 1.257458 1.284670 1.325545 1.358532 1.456556 1.522591 1.594822 1.668812 1.743457 1.756124 4.677805 4.735187 4.808538 6.289911 22.277326 22.472661 22.479344 22.491289 22.503505 22.545999 22.565353 22.621828 22.631454 22.660130 22.707059 22.758927 41.450122 41.496461 41.516960 41.529224 41.556213 166.663711 106.132598 29.116208 29.116588 29.118192 29.117929 29.119037 15.954594 15.956990 15.958162 15.960837 15.960244 15.953429 15.954377 15.954175 15.953980 15.954030 15.956873 15.956599 15.606479 14.673006 14.669675 14.675088 2.550560 2.637635 2.523331 2.656894 2.810199 1.560041 1.731563 1.617741 1.589851 1.558327 1.661986 1.822349 1.702489 1.575930 1.550121 1.602307 1.386304 1.814415 1.459597 1.594277 1.549660 1.187779 1.235682 1.190123 1.608530 1.394379 1.424976 1.498119 1.342229 1.715418 1.455471 1.753406 1.404664 1.497015 1.495998 1.316621 1.537289 1.360177 1.311352 2.014913 1.655261 1.772459 2.068632 2.152438 1.186876 2.209701 2.193507 2.296245 1.804372 2.432947 1.932744 1.411436 3.276759 1.904980 1.978901 2.380760 2.522156 2.147230 1.207777 1.305974 1.655915 1.892742 1.535951 1.463368 1.435571 1.374645 1.345157 1.537572 1.546545 1.497140 1.189919 1.134375 1.516349 1.225120 1.289566 1.087901 1.406718 1.162010 1.106442 1.245464 1.235826 1.348039 1.100910 1.750994 1.612023 1.315590 1.269214 1.850552 1.693888 1.469960 1.638944 1.631290 1.525006 1.393554 1.447108 1.650858 1.389412 1.428920 1.516187 1.502324 1.669320 1.900322 2.101128 1.693536 1.932674 2.240717 1.672779 1.721542 1.596843 1.840721 2.338653 2.186268 1.973113 2.256724 2.336732 2.229082 2.417907 1.566867 2.324607 2.363944 2.404780 2.345503 2.572210 2.939185 2.752045 2.413701 2.145150 2.487760 2.421727 2.545226 2.398009 2.526081 2.693239 2.453789 2.675401 2.720923 2.702818 2.733294 2.513471 2.874885 2.756635 2.744248 2.862470 2.798956 2.894128 2.956520 2.919206 2.848594 2.861863 2.886501 3.004623 2.877264 2.926499 2.502772 2.874608 2.967160 2.730809 2.738193 2.594038 2.583979 2.629297 2.907030 2.842607 2.756706 2.856684 2.901884 2.718696 2.663558 2.834683 2.767718 2.803251 2.955429 3.093967 4.708221 4.835945 5.124172 5.305193 5.376574 11.476087 11.451636 11.518711 25.489507 57.409457 57.405658 57.408992 57.390802 57.405944 57.405150 57.400324 57.381086 57.381479 57.393941 57.399641 57.381339 105.851692 105.848317 105.845833 105.841835 105.842097 431.482506 1.178582495692D+03 PT10371.800S 2018-02-24T09:02:09.000+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 P O O O O O 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 1.301283 -0.522874 -0.491191 -0.652370 -0.163298 -0.242116 -0.293122 0.412658 -0.362826 -0.321298 -0.235710 -0.274794 -0.372938 -0.378578 0.343203 -0.686886 -0.668853 -0.539945 0.272162 0.316839 0.219677 0.218226 0.265289 0.213552 0.255096 0.265755 0.214176 0.277130 0.227332 0.215723 0.219331 0.259161 0.230054 0.250787 0.229362 0.00000 -18.73577 -10.01293 -9.99621 -9.97158 -9.95103 -9.94283 -9.93797 -9.93551 -9.93266 -9.92788 -9.92375 -9.88464 -9.88346 -6.44867 -4.66572 -4.66510 -4.66318 -0.99812 -0.98068 -0.94572 -0.91068 -0.86601 -0.80206 -0.72145 -0.70510 -0.68755 -0.67661 -0.66532 -0.60815 -0.57559 -0.57374 -0.55510 -0.53433 -0.51107 -0.49489 -0.46420 -0.45112 -0.43996 -0.43607 -0.41885 -0.41582 -0.41065 -0.40189 -0.39801 -0.38870 -0.38265 -0.37553 -0.36423 -0.36237 -0.35341 -0.35015 -0.33746 -0.33570 -0.33399 -0.31929 -0.31570 -0.30211 -0.29907 -0.29058 -0.28000 -0.26743 -0.25298 -0.24342 -0.23087 -0.22864 -0.22233 -0.20767 -0.11792 -0.05919 -0.03409 -0.02628 0.02193 0.02740 0.03405 0.05229 0.07378 0.08528 0.08895 0.09031 0.09883 0.11396 0.12138 0.13012 0.13259 0.13587 0.14201 0.14608 0.15043 0.16266 0.16855 0.17060 0.17496 0.17811 0.18191 0.19239 0.19367 0.19717 0.20126 0.20503 0.21220 0.21414 0.21761 0.24554 0.25369 0.26256 0.27160 0.27424 0.27662 0.28242 0.28513 0.28970 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74235 1.22715 0.95611 1.02470 1.04098 0.37737 1.82958 1.82628 1.83163 0.16539 0.16666 0.16408 0.55907 0.51060 0.59106 0.36128 0.29202 0.12095 1.13247 0.85934 0.94013 0.95654 1.07644 1.15936 1.14922 0.35418 0.44142 0.45016 1.13247 0.85934 0.93917 0.96708 1.23210 1.08071 1.07358 0.47438 0.39816 0.34649 1.13271 0.85907 0.96257 1.01883 1.19183 1.18167 0.93993 0.50119 0.50249 0.34455 1.13256 0.85910 0.97958 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0.19271 0.15431 0.20610 1.17435 0.81431 0.74947 0.69219 0.79661 0.95616 0.88228 0.12431 0.18260 0.16420 0.51023 0.21531 0.50132 0.18862 0.51554 0.26159 0.51297 0.25879 0.51310 0.26285 0.51393 0.25098 0.51439 0.23564 0.50972 0.22823 0.50698 0.28527 0.50782 0.24682 0.50849 0.26416 0.50692 0.28858 0.50837 0.25899 0.50903 0.26474 0.51104 0.25904 0.51205 0.23407 0.51107 0.25949 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 P O O O O O 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 1.212720 -0.519278 -0.503478 -0.634841 -0.170510 -0.249074 -0.269546 0.413119 -0.354309 -0.320579 -0.239493 -0.209821 -0.349985 -0.363092 0.339087 -0.646570 -0.661727 -0.536471 0.274455 0.310065 0.222877 0.228232 0.224047 0.235093 0.249963 0.262050 0.207754 0.245357 0.227342 0.204501 0.232639 0.226234 0.229922 0.253874 0.229445 0.00000 1.41165830e+00 -1.08772113e+00 9.08501001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5881 -2.7647 2.3092 5.0843 -75.3866 -114.2451 -120.2255 -6.2467 3.3071 5.8307 27.8992 -10.9594 -16.9398 -6.2467 3.3071 5.8307 159.8214 -113.1325 -38.1146 20.7789 -87.6041 25.2751 31.1070 -43.2398 6.3003 -31.0317 -5043.2159 -1941.0998 -1041.5633 606.6508 284.7644 895.6156 -285.1512 133.8267 -308.5290 -1267.3330 -1224.7733 -489.2776 -71.9691 9.3808 301.6531 0 -1183.679433 2.855E-9 1.674E-5 20.7423429,-8.1480264,-12.5943165,-4.6442417,2.4587678,4.334951 C01 [X(C12H17O5P1)] 1.4116583 -1.0877211 0.908501 @ -0.000034739 0.000012012 0.000023777 0.000047192 -0.000001519 -0.000045449 0.000005749 -0.000060549 0.000065021 -0.000003577 0.000007545 -0.000008673 -0.000000889 -0.000005860 -0.000004156 0.000003539 -0.000013282 -0.000004122 -0.000000314 -0.000000478 0.000019600 0.000005105 -0.000005402 -0.000003271 -0.000004647 0.000007429 0.000000969 -0.000009801 -0.000002977 0.000003865 -0.000012718 0.000013276 0.000018649 0.000022508 0.000038961 -0.000093089 0.000003935 -0.000009053 -0.000000362 0.000004673 -0.000001894 -0.000005186 -0.000008284 0.000001548 0.000007378 -0.000004134 0.000002311 -0.000013847 -0.000015563 0.000003241 0.000032505 0.000001803 0.000002670 0.000003162 -0.000001156 -0.000004592 0.000001328 0.000005173 0.000006915 -0.000000442 -0.000005452 0.000001196 -0.000010208 0.000005624 0.000009000 -0.000002071 -0.000015784 0.000003989 -0.000003766 0.000003962 0.000002877 0.000011222 -0.000000593 -0.000003583 0.000001879 0.000000857 0.000002853 0.000000938 -0.000000644 0.000004334 -0.000000886 0.000001860 0.000000969 -0.000000504 0.000001873 0.000000669 -0.000003244 -0.000000271 0.000004026 -0.000000431 0.000004704 0.000001439 0.000002766 0.000003807 -0.000003638 0.000000085 -0.000001007 -0.000004410 0.000004118 -0.000000580 -0.000002904 0.000001783 -0.000002212 -0.000007121 0.000000662 255.09916099999987 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256398 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.09916099999987 0 1 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31012.inp" -scrdir="/scratch/" chk=000256398-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 000256398 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 31 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000337 0.000053 0.085755 0.029015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.480345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.9751162249 222 512 222 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.09916099999987 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749173 0.000000 1.736210 2.768800 0.000000 1.598419 2.817821 2.735187 0.000000 2.746766 3.197193 3.171690 4.162982 0.000000 6.890696 7.752887 8.180471 6.710292 6.481123 0.000000 1.964486 2.811785 2.945155 3.115777 1.257406 5.686449 0.000000 2.972001 3.884027 4.177294 3.529823 2.426290 4.218135 1.468713 0.000000 4.289635 5.014441 5.323629 4.955367 2.869835 3.740131 2.475356 1.426354 0.000000 3.255040 4.305255 4.645357 3.114478 3.718413 3.671834 2.550914 1.429805 2.463260 0.000000 2.784071 1.496152 3.657547 3.180443 4.691857 8.652490 4.208488 5.107786 6.309241 5.220081 0.000000 2.827762 3.173698 1.497787 4.123372 3.169356 9.096669 3.508312 4.928507 5.836218 5.705630 4.139209 0.000000 5.432818 6.192568 6.560256 5.812845 4.271331 2.488985 3.776792 2.461891 1.401938 2.846381 7.373796 7.186166 0.000000 4.650020 5.626867 6.014923 4.339446 4.876420 2.374757 3.818214 2.451405 2.826326 1.400323 6.459722 7.074448 2.469021 0.000000 5.576244 6.448984 6.851524 5.555115 5.102023 1.390232 4.298391 2.831082 2.437271 2.446017 7.436416 7.723635 1.424410 1.420996 0.000000 3.609514 2.484844 4.886849 3.609783 5.407084 8.208809 4.736532 5.255765 6.397838 5.112203 1.530082 5.521117 7.248602 6.136885 7.131081 0.000000 4.051736 4.422559 2.417896 5.047381 4.638610 10.412124 4.955471 6.323542 7.249718 6.992230 5.068316 1.526312 8.573050 8.350449 9.061424 6.547210 0.000000 8.005355 8.793146 9.222083 8.003774 7.163478 1.470402 6.570153 5.143671 4.296850 4.901979 9.788686 9.995677 2.896091 3.731108 2.458033 9.368353 11.338727 0.000000 4.606997 5.164379 5.414592 5.553165 2.524705 4.652036 2.648838 2.173204 1.095085 3.447787 6.562223 5.644736 2.173377 3.921180 3.437622 6.800086 7.059092 4.970926 0.000000 2.761108 3.905584 4.195223 2.176229 4.054306 4.541186 2.799218 2.195006 3.459730 1.096842 4.600898 5.430276 3.943178 2.167000 3.440205 4.511770 6.608817 5.864204 4.355019 0.000000 3.587344 2.061659 4.140286 4.203580 5.106327 9.563602 4.867935 5.901359 7.002766 6.177852 1.103546 4.253118 8.135287 7.431461 8.322363 2.195332 5.057979 10.632715 7.114159 5.634654 0.000000 2.803204 2.143208 3.398890 2.822246 5.151026 8.977710 4.574213 5.469531 6.780873 5.424930 1.106559 4.092994 7.827042 6.679075 7.780201 2.187346 4.775465 10.195239 7.104624 4.638800 1.802973 0.000000 2.920964 2.613184 2.133818 4.310825 3.241846 9.306680 3.635730 5.094460 5.988610 5.901978 3.504544 1.105905 7.359432 7.283696 7.923490 4.909994 2.198158 10.195970 5.761503 5.630101 3.409875 3.668206 0.000000 3.217397 3.701208 2.119358 4.622205 2.608177 8.741958 3.246057 4.626299 5.310396 5.603398 4.898459 1.104407 6.674159 6.904085 7.369544 6.164611 2.197064 9.515169 4.969635 5.532850 5.044002 4.987912 1.796397 0.000000 6.407798 7.086840 7.452632 6.880177 4.919666 2.781482 4.639023 3.449236 2.163921 3.940060 8.310168 7.950845 1.093693 3.465540 2.198824 8.183331 9.337184 2.592290 2.500385 5.036851 9.011044 8.818232 8.113202 7.337301 0.000000 5.241124 6.232098 6.623764 4.606957 5.853654 2.553103 4.724144 3.453190 3.919524 2.179311 6.871085 7.805354 3.447781 1.093669 2.167139 6.410610 9.008268 4.021764 5.014513 2.515952 7.900190 6.989946 8.026057 7.734381 4.355149 0.000000 4.567643 3.442210 5.699351 4.394737 6.479035 9.118135 5.824441 6.337013 7.487663 6.101740 2.173058 6.308341 8.295983 7.063961 8.104082 1.106760 7.180479 10.304785 7.903043 5.428589 2.528672 2.555503 5.659536 7.047205 9.232554 7.230347 0.000000 3.397724 2.800912 4.862953 3.008662 5.383075 7.404752 4.497325 4.767649 5.970729 4.361914 2.178910 5.751180 6.689592 5.295229 6.393174 1.103268 6.811634 8.641874 6.532104 3.674476 3.107904 2.508324 5.324822 6.337546 7.676327 5.453960 1.791785 0.000000 4.022219 2.697709 5.379903 4.293169 5.272750 8.017880 4.723162 5.173806 6.132928 5.189010 2.177971 5.843696 6.956499 6.134934 6.954373 1.103706 7.004934 9.063840 6.456251 4.802688 2.553515 3.102409 5.132308 6.347372 7.804894 6.504149 1.791866 1.796884 0.000000 4.934347 5.078778 3.394319 6.059280 5.084785 11.169022 5.620964 7.033374 7.829021 7.837040 5.741453 2.167839 9.188879 9.190631 9.801702 7.241229 1.106421 12.011490 7.498320 7.537558 5.552042 5.567687 2.559528 2.537931 9.874032 9.911176 7.854840 7.616414 7.599504 0.000000 4.379212 5.111259 2.645258 5.199494 4.952172 10.362936 5.194335 6.444322 7.347951 7.047360 5.812506 2.174505 8.607903 8.346353 9.052630 7.233833 1.103353 11.286704 7.200841 6.670428 5.947812 5.416082 3.109292 2.547274 9.365894 8.970714 7.896997 7.356884 7.744628 1.792913 0.000000 4.192848 4.406739 2.684487 4.961400 5.316737 10.863551 5.459936 6.804715 7.862712 7.311046 4.722563 2.179335 9.162185 8.687045 9.527893 6.224695 1.103367 11.882303 7.772984 6.780593 4.660612 4.265116 2.537003 3.111818 9.994747 9.251219 6.714409 6.534354 6.803932 1.795605 1.789148 0.000000 8.105409 9.009428 9.154214 8.204875 7.040772 2.134124 6.562141 5.200378 4.225305 5.136922 10.113569 9.861895 2.884914 4.101884 2.783443 9.850250 11.154870 1.106101 4.768826 6.136686 10.938147 10.487966 10.149967 9.288261 2.391483 4.518716 10.835648 9.154476 9.577308 11.788704 11.028468 11.777294 0.000000 8.897240 9.702151 10.145544 8.759143 8.214999 2.049196 7.562869 6.113329 5.358318 5.708737 10.620643 10.986398 3.964580 4.422969 3.324073 10.110822 12.310214 1.099011 6.064840 6.589845 11.497784 10.994499 11.196219 10.539349 3.686745 4.469807 10.996908 9.327963 9.828083 13.016741 12.232783 12.820849 1.804752 0.000000 8.093769 8.678978 9.370662 8.235773 7.059008 2.134068 6.567276 5.202744 4.228219 5.139447 9.682042 10.034561 2.886513 4.104560 2.785057 9.210080 11.442874 1.106150 4.772409 6.142731 10.454699 10.199887 10.128028 9.537653 2.391639 4.523142 10.146084 8.572358 8.781634 12.055372 11.486996 11.995200 1.812464 1.804813 0.000000 C12H17O5P 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 0 255.09916099999987 AuxInfo=1/0/N:16,17,18,11,12,9,10,13,14,8,15,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,18.4/rA:35P4OOO1O1OC3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5;s7;s8;s8;s2;s3;s9;s10;s6s13s14;s11;s12;s6;s9;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6761797 0.1741346 0.1548437 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= 53729 LenC2= 9156 LenP2D= 28298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1183.13126161215 -1183.23965486667 -0.108393254516 -1183.23349017375 0.006164692919 -1181.50865768293 1.724832490819 -1181.50878694541 -0.000129262477 -1181.74740474194 -0.238617796533 -1181.65978690292 0.087617839026 -1171.58156559156 10.078221311359 -1182.69628342432 -11.114717832766 -1183.44778231589 -0.751498891569 -1183.52767815823 -0.079895842335 -1183.64454118498 -0.116863026752 -1183.67076910090 -0.026227915917 -1183.67861069472 -0.007841593827 -1183.67923133482 -0.000620640100 -1183.67931360051 -0.000082265690 -1183.67933068586 -0.000017085350 -1183.67933177524 -0.000001089380 -1183.67933247220 -0.000000696958 -1183.67933252488 -0.000000052678 -1183.67933253345 -0.000000008568 -1183.67933253401 -0.000000000563 -1183.67933253417 -0.000000000161 -1183.67933253415 0.000000000020 -1183.67933253 24 1.178582967695e+03 -5.707067920954e+03 1.881830504500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922974. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 7.26D+02 2.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.93D+02 3.35D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.04D+00 9.39D-02. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 5.94D-04 2.82D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 6.86D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.80D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.24D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.432 10.101 154.342 5.465 20.924 129.103 490.108 52.719 286.816 42.249 96.228 284.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.900S 2018-02-24T09:11:39.000+01:00 -76.47754 -18.82169 -18.78548 -18.77977 -18.77559 -18.73574 -10.01293 -9.99619 -9.97159 -9.95103 -9.94281 -9.93797 -9.93552 -9.93265 -9.92788 -9.92376 -9.88465 -9.88345 -6.44866 -4.66570 -4.66508 -4.66317 -0.99813 -0.98067 -0.94570 -0.91067 -0.86600 -0.80207 -0.72145 -0.70510 -0.68755 -0.67660 -0.66532 -0.60815 -0.57559 -0.57374 -0.55510 -0.53433 -0.51108 -0.49489 -0.46419 -0.45111 -0.43996 -0.43608 -0.41885 -0.41581 -0.41065 -0.40189 -0.39800 -0.38870 -0.38265 -0.37552 -0.36422 -0.36236 -0.35341 -0.35014 -0.33746 -0.33570 -0.33399 -0.31929 -0.31569 -0.30212 -0.29908 -0.29058 -0.27999 -0.26742 -0.25298 -0.24340 -0.23086 -0.22862 -0.22234 -0.20767 -0.11792 -0.05919 -0.03408 -0.02627 0.02193 0.02741 0.03411 0.05228 0.07378 0.08528 0.08896 0.09032 0.09884 0.11398 0.12137 0.13012 0.13260 0.13587 0.14200 0.14608 0.15043 0.16266 0.16856 0.17061 0.17496 0.17813 0.18191 0.19240 0.19367 0.19718 0.20126 0.20503 0.21222 0.21414 0.21762 0.24555 0.25371 0.26257 0.27160 0.27426 0.27663 0.28244 0.28513 0.28972 0.29265 0.29845 0.31138 0.31392 0.31573 0.32144 0.33453 0.34707 0.35306 0.35688 0.36034 0.36895 0.37976 0.38272 0.39165 0.39736 0.41154 0.41660 0.42860 0.43163 0.43481 0.46026 0.47170 0.48581 0.48672 0.51816 0.53688 0.55413 0.57893 0.59649 0.60760 0.62029 0.64498 0.67427 0.68153 0.69978 0.71015 0.71887 0.74221 0.75196 0.76097 0.78177 0.79941 0.81163 0.82602 0.83201 0.84682 0.86350 0.87596 0.89581 0.91213 0.91874 0.93387 0.94183 0.97151 0.98251 0.99221 1.00951 1.02020 1.02780 1.03583 1.03895 1.05749 1.06544 1.08275 1.08314 1.08863 1.09511 1.10108 1.12420 1.13986 1.14730 1.17333 1.22785 1.25747 1.28467 1.32558 1.35852 1.45656 1.52260 1.59484 1.66882 1.74347 1.75613 4.67782 4.73517 4.80857 6.28995 22.27733 22.47266 22.47935 22.49127 22.50352 22.54600 22.56536 22.62182 22.63146 22.66013 22.70706 22.75893 41.45015 41.49649 41.51697 41.52922 41.55623 166.66373 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 P O O O O O 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 1.213029 -0.519395 -0.503447 -0.634920 -0.170517 -0.249151 -0.269656 0.413056 -0.354312 -0.320582 -0.239526 -0.209665 -0.350236 -0.362952 0.339484 -0.646531 -0.661764 -0.536484 0.274399 0.310024 0.222890 0.228266 0.224024 0.235043 0.249947 0.261986 0.207760 0.245314 0.227326 0.204487 0.232633 0.226239 0.229917 0.253882 0.229435 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 18 P O O O O O C C C C C C C C C C C C 1.213029 -0.519395 -0.503447 -0.634920 -0.170517 -0.249151 -0.269656 0.413056 -0.079914 -0.010558 0.211630 0.249401 -0.100290 -0.100966 0.339484 0.033869 0.001595 0.176750 0.00000 1.61849117e+00 -2.19582390e-01 -1.15620498e+00 2.86431928e+02 1.01006442e+01 1.54342370e+02 5.46508003e+00 2.09244803e+01 1.29102852e+02 -38.8689 -7.1320 0.0016 0.0016 0.0017 4.3127 6.8567 12.4818 21.6932 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 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 -36.6789 11.9869 21.6644 42.1620 50.9867 61.8813 80.2354 96.8780 115.8926 137.8170 141.0888 156.9991 180.7142 198.0107 218.3986 228.6398 243.8436 261.0468 265.1093 293.0380 302.3140 342.5171 368.0086 396.1114 415.6585 435.7792 477.0247 501.4309 514.6513 576.8708 608.5117 624.0995 626.5034 669.6339 746.5587 763.7829 795.5167 805.0439 825.1519 857.5166 858.5830 865.8209 888.6967 975.5543 978.2907 997.9594 999.1643 1008.0907 1010.2514 1022.1822 1093.9888 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