Gaussian 09 GINC-KIMIK2068 CBGUSER 000298301 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.09149999999988 0 1 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28220.inp" -scrdir="/scratch/" chk=000298301.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 000298301 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 9 11 11 12 10 29 12 30 13 31 14 32 17 33 17 10 12 18 13 19 15 16 20 14 21 17 22 23 24 25 26 27 28 1.44 1.4492 1.4697 1.418 1.4278 0.9966 1.4289 0.9849 1.4312 1.0007 1.4138 1.0107 1.3607 0.9999 1.2132 1.5428 1.5547 1.1139 1.5555 1.1143 1.5135 1.5098 1.1047 1.5482 1.1168 1.538 1.1227 1.1003 1.0966 1.0979 1.101 1.0987 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 10 12 13 14 17 1 1 1 10 10 12 3 3 3 9 9 13 1 1 1 2 2 15 2 2 2 4 4 9 5 5 5 10 10 14 6 6 6 13 13 17 11 11 11 23 23 24 11 11 11 26 26 27 7 7 8 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 11 12 29 30 31 32 33 10 12 18 12 18 18 9 13 19 13 19 19 2 15 16 15 16 16 4 9 20 9 20 20 10 14 21 14 21 21 13 17 22 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 14 14 110.8239 110.1579 109.9401 110.1321 112.2893 110.8522 113.0206 109.5017 103.9133 104.3578 114.4637 111.0574 112.7524 110.6937 107.0233 103.5342 110.8318 111.6562 112.768 103.2359 111.0163 107.8736 109.7138 107.4681 116.6363 107.4069 105.828 107.8666 109.3875 108.675 117.2427 101.5878 113.711 108.4136 110.1995 112.8762 109.8822 114.3702 106.8337 104.2161 110.4058 111.2027 109.5201 110.6174 111.8018 111.8613 107.9387 106.9241 107.4721 110.9386 111.0287 111.8336 107.2358 107.1645 108.4408 120.926 110.5554 128.5006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 11 11 11 29 29 29 30 30 30 31 31 31 32 32 32 33 33 1 1 1 12 12 12 18 18 18 1 1 1 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 5 5 5 10 10 10 21 21 21 6 6 13 13 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 11 11 11 11 11 11 12 12 12 10 10 10 12 12 12 13 13 13 14 14 14 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 10 12 18 2 15 16 1 15 16 4 9 20 9 13 19 2 9 20 10 14 21 13 17 22 8 14 3 13 19 3 13 19 3 13 19 2 4 20 2 4 20 2 4 20 5 14 21 5 14 21 5 14 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 17 22 6 17 22 6 17 22 7 8 7 8 7 8 -106.6771 16.029 134.3685 -24.422 93.0675 -137.9912 23.6845 -94.7165 137.5477 102.4554 -14.3189 -140.5677 -59.7831 61.096 -179.5638 21.3092 135.7247 -95.1372 160.9765 42.6153 -79.9121 -19.3377 103.1396 -140.9622 4.3 -177.1148 -61.6603 179.7475 53.1208 -177.8517 63.5561 -63.0706 53.0637 -65.5285 167.8448 -0.8487 -116.2784 119.459 118.5281 3.0984 -121.1642 -113.2394 131.3309 7.0683 -46.792 74.0607 -162.672 73.9994 -165.1479 -41.8807 -159.9915 -39.1389 84.1284 50.805 171.1308 -68.2776 164.2714 -75.4028 45.1888 -73.2868 47.039 167.6306 36.822 155.9652 -82.7623 -73.8907 45.2524 166.5249 162.5053 -78.3516 42.9209 71.3966 -49.1159 -170.8993 -41.8916 -162.4041 75.8125 -166.8882 72.5992 -49.1841 93.9088 -87.642 -141.1649 37.2844 -18.3928 160.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8125 LenP2D= 26633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.91D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00191 0.00369 0.00372 0.00443 0.00614 0.00640 0.00843 0.01006 0.01053 0.02036 0.02215 0.03063 0.03912 0.04020 0.04204 0.04412 0.04681 0.04738 0.05296 0.05467 0.05792 0.05842 0.05866 0.05869 0.05896 0.06244 0.06610 0.06747 0.07598 0.07938 0.08165 0.08470 0.08785 0.09551 0.10257 0.12573 0.14338 0.15145 0.15373 0.15840 0.15970 0.15978 0.16017 0.16028 0.16085 0.16197 0.16305 0.17318 0.17813 0.18698 0.19268 0.19831 0.20242 0.22343 0.22453 0.23879 0.24943 0.26368 0.27784 0.28329 0.29174 0.30493 0.31192 0.31407 0.31678 0.32046 0.32214 0.32732 0.32960 0.33215 0.33607 0.33690 0.33832 0.33838 0.34062 0.34122 0.35200 0.37378 0.37701 0.40320 0.41184 0.43199 0.43393 0.47101 0.47729 0.48385 0.49129 0.50626 0.51631 0.52451 0.61001 0.93228 RFO step: Lambda=-4.24862227D-08. 1 2 0.00068490 0.00000040 0.00000280 0.00000278 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 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 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 2.79155 2.79874 2.85657 2.74092 2.80080 1.88980 2.76537 1.87239 2.78137 1.89355 2.76658 1.91016 2.60641 1.88431 2.38320 2.89987 2.92168 2.09514 2.92849 2.07865 2.88726 2.89161 2.08862 2.94133 2.09217 2.89717 2.09473 2.08568 2.08530 2.08198 2.08404 2.08578 2.08494 1.89360 1.89301 1.83000 1.89247 1.88313 1.87115 1.92440 1.88957 1.79736 1.93251 2.01971 1.92054 1.90051 1.92830 1.86913 1.85264 1.96504 1.89921 1.94626 1.83411 1.88477 1.93992 1.92390 1.86654 2.00705 1.96155 1.82024 1.85696 1.89408 1.93485 1.99437 1.81475 1.98683 1.93377 1.93056 1.92433 1.87395 1.99982 1.83363 1.91711 1.93277 1.87851 1.90043 1.91704 1.92560 1.91310 1.89892 1.89813 1.91078 1.92556 1.92391 1.91887 1.89563 1.89863 1.90074 2.13317 1.96160 2.18823 -2.63977 -0.49249 1.53666 0.23012 2.28354 -1.78289 0.14797 -1.87870 2.21120 1.60249 -0.44574 -2.55998 -1.24299 0.90283 2.98394 0.90792 2.91172 -1.16771 2.81963 0.71760 -1.39645 0.29158 2.41667 -1.82508 0.06664 -3.05489 -1.19187 3.00241 0.83558 3.08538 0.99647 -1.17035 0.92232 -1.16659 2.94977 0.57156 -1.52270 2.59171 2.62942 0.53516 -1.63362 -1.48030 2.70863 0.53985 -0.90518 1.23436 -2.97876 1.21770 -2.92595 -0.85588 -2.92488 -0.78534 1.28473 1.09113 -3.09881 -0.99337 3.08583 -1.10410 1.00134 -1.08609 1.00717 3.11260 0.93895 3.03248 -1.15509 -1.05387 1.03965 3.13527 3.08699 -1.10266 0.99295 1.15407 -0.91592 -2.99140 -0.88159 -2.95159 1.25612 -2.98203 1.23115 -0.84432 1.51229 -1.60849 -2.60269 0.55973 -0.54051 2.62190 0.00000 -0.00005 0.00003 -0.00007 -0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00010 -0.00003 -0.00010 0.00003 0.00002 0.00016 0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00007 -0.00011 -0.00006 -0.00016 0.00004 0.00002 0.00002 0.00005 -0.00011 -0.00005 0.00008 -0.00004 -0.00006 -0.00002 0.00002 0.00003 0.00006 -0.00003 0.00001 -0.00009 -0.00010 0.00016 0.00004 -0.00018 0.00007 0.00013 0.00013 -0.00012 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00006 0.00000 -0.00006 -0.00015 0.00001 0.00005 0.00002 0.00015 0.00009 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00007 -0.00007 -0.00001 0.00001 -0.00001 0.00007 0.00004 -0.00010 0.00036 0.00026 0.00038 -0.00014 -0.00026 -0.00027 -0.00002 0.00003 -0.00006 0.00027 0.00017 0.00009 -0.00030 -0.00033 -0.00031 -0.00165 -0.00159 -0.00161 -0.00012 -0.00009 -0.00004 0.00058 0.00050 0.00060 0.00004 0.00005 0.00015 0.00024 0.00013 0.00018 0.00026 0.00015 0.00019 0.00028 0.00017 -0.00025 -0.00013 -0.00006 -0.00027 -0.00015 -0.00008 -0.00035 -0.00023 -0.00016 0.00025 0.00018 0.00021 0.00017 0.00011 0.00014 0.00028 0.00021 0.00024 0.00048 0.00051 0.00048 0.00040 0.00043 0.00040 0.00056 0.00059 0.00056 0.00085 0.00089 0.00089 0.00084 0.00088 0.00087 0.00083 0.00086 0.00086 -0.00039 -0.00018 -0.00040 -0.00037 -0.00016 -0.00038 -0.00043 -0.00023 -0.00045 0.00021 0.00023 0.00007 0.00008 0.00021 0.00022 0.00001 -0.00024 0.00018 -0.00009 -0.00004 0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00005 0.00002 0.00000 -0.00007 0.00007 0.00002 -0.00011 -0.00018 0.00005 0.00012 0.00005 0.00005 0.00003 0.00001 0.00008 0.00003 -0.00007 -0.00007 -0.00001 0.00004 0.00022 -0.00002 -0.00013 -0.00009 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00003 -0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00102 -0.00103 -0.00104 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-0.00001 -0.00006 -0.00012 -0.00013 -0.00008 0.00006 -0.00009 -0.00015 0.00009 0.00001 0.00000 0.00014 -0.00001 -0.00005 0.00006 0.00005 -0.00004 -0.00001 -0.00003 0.00005 0.00012 -0.00012 0.00003 -0.00005 -0.00016 0.00008 0.00015 0.00010 -0.00014 -0.00002 -0.00005 -0.00008 -0.00001 0.00000 0.00010 0.00004 -0.00006 -0.00012 -0.00001 0.00004 0.00002 0.00015 0.00007 -0.00004 0.00006 -0.00003 -0.00008 0.00003 0.00006 0.00010 -0.00009 -0.00006 -0.00002 0.00001 0.00003 0.00006 -0.00009 -0.00066 -0.00077 -0.00066 0.00109 0.00095 0.00101 -0.00095 -0.00094 -0.00081 0.00056 0.00048 0.00039 -0.00071 -0.00069 -0.00069 -0.00213 -0.00207 -0.00212 -0.00032 -0.00025 -0.00023 0.00101 0.00093 0.00103 -0.00005 -0.00004 -0.00018 -0.00015 -0.00014 0.00006 0.00010 0.00011 -0.00013 -0.00009 -0.00008 0.00019 0.00029 0.00041 -0.00001 0.00008 0.00021 0.00010 0.00019 0.00032 0.00027 0.00014 0.00025 0.00026 0.00013 0.00024 0.00023 0.00011 0.00022 0.00108 0.00106 0.00111 0.00101 0.00099 0.00104 0.00092 0.00090 0.00095 0.00067 0.00071 0.00072 0.00063 0.00066 0.00068 0.00080 0.00083 0.00085 -0.00050 -0.00033 -0.00054 -0.00039 -0.00022 -0.00043 -0.00054 -0.00036 -0.00058 0.00051 0.00052 0.00037 0.00038 0.00051 0.00052 2.79150 2.79861 2.85672 2.74072 2.80079 1.88984 2.76557 1.87242 2.78133 1.89353 2.76669 1.91012 2.60636 1.88430 2.38319 2.89988 2.92174 2.09515 2.92854 2.07865 2.88721 2.89163 2.08862 2.94132 2.09216 2.89715 2.09472 2.08569 2.08529 2.08198 2.08404 2.08577 2.08495 1.89353 1.89300 1.82994 1.89235 1.88300 1.87106 1.92446 1.88948 1.79720 1.93260 2.01972 1.92054 1.90065 1.92830 1.86908 1.85269 1.96509 1.89917 1.94625 1.83408 1.88482 1.94004 1.92378 1.86657 2.00699 1.96139 1.82032 1.85711 1.89418 1.93470 1.99434 1.81470 1.98674 1.93376 1.93056 1.92444 1.87399 1.99975 1.83351 1.91710 1.93281 1.87853 1.90058 1.91710 1.92556 1.91316 1.89888 1.89804 1.91080 1.92562 1.92401 1.91878 1.89557 1.89861 1.90075 2.13320 1.96165 2.18814 -2.64042 -0.49327 1.53600 0.23121 2.28450 -1.78188 0.14702 -1.87964 2.21038 1.60305 -0.44527 -2.55959 -1.24370 0.90214 2.98325 0.90578 2.90965 -1.16983 2.81931 0.71735 -1.39668 0.29259 2.41760 -1.82404 0.06659 -3.05493 -1.19205 3.00226 0.83544 3.08544 0.99657 -1.17025 0.92219 -1.16668 2.94969 0.57175 -1.52241 2.59212 2.62940 0.53524 -1.63341 -1.48020 2.70883 0.54018 -0.90491 1.23450 -2.97850 1.21795 -2.92582 -0.85564 -2.92464 -0.78523 1.28495 1.09221 -3.09775 -0.99226 3.08685 -1.10311 1.00237 -1.08516 1.00807 3.11355 0.93963 3.03319 -1.15436 -1.05324 1.04032 3.13595 3.08779 -1.10183 0.99380 1.15357 -0.91625 -2.99194 -0.88199 -2.95181 1.25569 -2.98258 1.23079 -0.84490 1.51280 -1.60797 -2.60231 0.56011 -0.54000 2.62242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.003369 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023234e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 9 11 11 12 10 29 12 30 13 31 14 32 17 33 17 10 12 18 13 19 15 16 20 14 21 17 22 23 24 25 26 27 28 1.4772 1.481 1.5116 1.4504 1.4821 1.0 1.4634 0.9908 1.4718 1.002 1.464 1.0108 1.3793 0.9971 1.2611 1.5345 1.5461 1.1087 1.5497 1.1 1.5279 1.5302 1.1052 1.5565 1.1071 1.5331 1.1085 1.1037 1.1035 1.1017 1.1028 1.1037 1.1033 -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 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 9 11 10 12 13 14 17 1 1 1 10 10 12 3 3 3 9 9 13 1 1 1 2 2 15 2 2 2 4 4 9 5 5 5 10 10 14 6 6 6 13 13 17 11 11 11 23 23 24 11 11 11 26 26 27 7 7 8 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 11 12 29 30 31 32 33 10 12 18 12 18 18 9 13 19 13 19 19 2 15 16 15 16 16 4 9 20 9 20 20 10 14 21 14 21 21 13 17 22 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 14 14 108.4954 108.4614 104.8513 108.4303 107.8953 107.2088 110.2598 108.2641 102.9809 110.7247 115.721 110.0391 108.8913 110.4835 107.0931 106.1482 112.5885 108.8165 111.5127 105.0867 107.9894 111.1492 110.2316 106.945 114.9952 112.3887 104.2923 106.396 108.5229 110.8586 114.2687 103.9774 113.8367 110.7966 110.6129 110.2562 107.3696 114.5811 105.0595 109.8424 110.7396 107.6307 108.8866 109.8381 110.3286 109.6124 108.7999 108.7546 109.4795 110.3263 110.2319 109.9432 108.6114 108.7836 108.9046 122.2217 112.3911 125.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 11 11 11 29 29 29 30 30 30 31 31 31 32 32 32 33 33 1 1 1 12 12 12 18 18 18 1 1 1 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 5 5 5 10 10 10 21 21 21 6 6 13 13 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 9 9 11 11 11 11 11 11 12 12 12 10 10 10 12 12 12 13 13 13 14 14 14 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 10 12 18 2 15 16 1 15 16 4 9 20 9 13 19 2 9 20 10 14 21 13 17 22 8 14 3 13 19 3 13 19 3 13 19 2 4 20 2 4 20 2 4 20 5 14 21 5 14 21 5 14 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 17 22 6 17 22 6 17 22 7 8 7 8 7 -151.2474 -28.2177 88.044 13.1851 130.8373 -102.152 8.4781 -107.6418 126.6924 91.8157 -25.5391 -146.6759 -71.2181 51.7284 170.9672 52.0198 166.829 -66.9049 161.5529 41.1154 -80.0106 16.7065 138.4651 -104.5692 3.8182 -175.0322 -68.289 172.0253 47.8754 176.7794 57.0937 -67.0562 52.8449 -66.8408 169.0092 32.7479 -87.2442 148.4941 150.6545 30.6624 -93.5993 -84.8148 155.1932 30.9314 -51.863 70.7234 -170.6702 69.7689 -167.6447 -49.0383 -167.583 -44.9966 73.6098 62.5169 -177.5486 -56.9159 176.8052 -63.2603 57.3724 -62.2281 57.7063 178.339 53.798 173.7483 -66.1817 -60.3825 59.5678 179.6379 176.8718 -63.1779 56.8921 66.1236 -52.4786 -171.3944 -50.5115 -169.1137 71.9705 -170.858 70.5398 -48.376 86.6478 -92.1594 -149.1229 32.0699 -30.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.09149999999988 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288100 0.000000 2.880299 4.604735 0.000000 3.328834 2.294566 4.091994 0.000000 4.189928 5.096842 2.514079 3.914073 0.000000 5.153302 6.177206 2.703492 4.681322 3.102797 0.000000 7.290732 7.531998 5.343937 5.396548 4.217350 3.093739 0.000000 6.683098 7.273104 4.555401 5.448631 2.738338 3.151387 2.240550 0.000000 1.440026 2.372906 2.444453 2.435982 2.941111 4.376609 6.122835 5.414309 0.000000 2.436608 3.510194 1.427767 2.669588 2.315646 2.848279 4.896678 4.385112 1.542754 0.000000 1.449159 1.469708 4.084582 3.178986 5.284057 5.977124 7.885456 7.595357 2.378541 3.343959 0.000000 2.359567 1.418038 3.847917 1.428935 3.808382 5.218681 6.343830 5.931831 1.554735 2.604586 2.367967 0.000000 3.813431 4.378959 2.399696 2.811390 1.431167 2.490439 3.624958 2.973370 2.550797 1.555515 4.626119 3.128940 0.000000 4.967910 5.538513 3.029211 3.717017 2.495459 1.413801 2.384678 2.481994 3.899174 2.545545 5.673577 4.413421 1.548238 0.000000 2.442127 2.439561 4.264796 3.380783 5.781154 5.667001 7.649000 7.749572 3.206344 3.542187 1.513513 3.195241 4.846359 5.518664 0.000000 2.392217 2.402457 5.228556 4.538669 6.471747 7.369689 9.361653 8.938384 3.553696 4.698413 1.509826 3.534273 5.998395 7.124212 2.572794 0.000000 6.289380 6.765412 4.225769 4.804518 2.897911 2.371442 1.360724 1.213152 5.083115 3.885056 7.055240 5.507277 2.534370 1.538015 7.007477 8.479810 0.000000 2.027286 3.106450 2.680695 3.278973 2.685022 4.803418 6.465995 5.372876 1.113869 2.203557 3.165815 2.235493 2.858828 4.333283 4.206286 4.029041 5.292329 0.000000 2.674996 3.516078 2.006206 2.632632 3.301605 2.820291 4.969457 4.939221 2.211469 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 1.13233 0.85934 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0 0 0 0 0 0 236.09149999999988 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375691 0.000000 2.964049 4.802089 0.000000 3.048618 2.421176 4.224954 0.000000 4.320370 4.987491 2.650905 4.214542 0.000000 5.261632 6.630131 2.714465 5.091590 3.123022 0.000000 7.332473 7.882952 5.382370 5.851912 4.326795 3.059785 0.000000 6.712913 7.181472 4.676947 5.695910 2.723842 3.186579 2.312511 0.000000 1.477226 2.366718 2.478565 2.443227 2.978415 4.469318 6.214336 5.382516 0.000000 2.440878 3.725593 1.482120 2.775340 2.381114 2.961446 4.949027 4.388070 1.534543 0.000000 1.481032 1.511632 4.410735 3.192534 5.356957 6.599634 8.371610 7.738674 2.400778 3.685118 0.000000 2.366145 1.450433 3.892393 1.463370 3.725029 5.366809 6.450268 5.759685 1.546088 2.608548 2.403618 0.000000 3.835745 4.496767 2.438936 3.125385 1.471840 2.542005 3.707032 2.925818 2.565783 1.549691 4.879042 3.109072 0.000000 4.968858 5.835886 3.030539 4.067625 2.537837 1.464012 2.421521 2.485883 3.922090 2.553927 6.113598 4.454673 1.556487 0.000000 2.434248 2.493353 5.253056 3.575862 6.502952 7.211001 8.949889 8.673235 3.549728 4.501059 1.527874 3.374909 5.761678 6.767350 0.000000 2.483987 2.444332 5.169891 4.579041 6.038553 7.626560 9.533564 8.619866 3.331610 4.733776 1.530174 3.504761 5.890733 7.234614 2.579063 0.000000 6.314994 6.912256 4.298877 5.135173 2.962378 2.379097 1.379254 1.261133 5.106634 3.903830 7.384040 5.472512 2.542273 1.533114 8.132972 8.432958 0.000000 2.137890 2.816227 2.680613 3.359280 2.704136 4.819316 6.569745 5.353540 1.108699 2.179450 2.901956 2.174763 2.873756 4.341276 4.283836 3.346075 5.330134 0.000000 2.574069 3.907248 2.076889 2.570880 3.357303 3.054187 4.996604 4.937941 2.157228 1.099975 3.748947 2.906670 2.204922 2.704855 4.187023 5.010935 4.198181 3.073688 0.000000 3.316556 2.056782 4.440975 2.124808 3.566268 5.701518 6.406963 5.467700 2.239791 3.195429 3.277699 1.105249 3.219569 4.641613 4.353545 4.092247 5.383715 2.422558 3.695093 0.000000 4.075303 4.131928 3.405884 2.530092 2.132881 3.449165 3.843003 3.191649 2.742163 2.194380 4.829897 2.681528 1.107131 2.162703 5.666665 5.915288 2.840287 3.134790 2.642881 2.589365 0.000000 5.072414 5.801191 3.605166 3.723339 3.453459 2.115127 2.505207 3.302223 4.175217 2.866050 6.106241 4.463370 2.167149 1.108486 6.532542 7.383715 2.163187 4.821489 2.604086 4.764021 2.385409 0.000000 2.698351 3.451318 5.340729 4.441490 6.972697 7.414758 9.435569 9.195928 4.063697 4.864031 2.167275 4.235524 6.271957 7.181356 1.103695 2.856012 8.620928 4.746767 4.499078 5.252056 6.344468 6.976983 0.000000 3.402637 2.772368 6.289697 4.145711 7.334708 8.222686 9.789058 9.492760 4.390298 5.463543 2.173372 3.929007 6.621222 7.680562 1.103495 2.828964 8.987900 5.035256 5.182945 4.765779 6.397434 7.409537 1.794666 0.000000 2.647960 2.712920 5.098517 2.958449 6.309669 6.701443 8.255654 8.224695 3.522845 4.186084 2.162924 3.213586 5.355475 6.193278 1.101734 3.514402 7.565082 4.455121 3.657190 4.246478 5.196371 5.808747 1.792728 1.800654 0.000000 2.698299 2.687536 4.912885 4.765974 5.474096 7.405199 9.283580 8.128620 3.140196 4.578228 2.174864 3.471123 5.581709 7.012189 3.520608 1.102827 8.092612 2.795034 5.088572 3.831871 5.654303 7.314704 3.834684 3.845139 4.327187 0.000000 3.436350 2.679628 6.202679 5.020322 6.865557 8.574218 10.296141 9.389507 4.177185 5.635045 2.174353 3.994010 6.694056 8.070154 2.869941 1.103745 9.221750 4.200015 5.869810 4.455434 6.573523 8.157200 3.273773 2.677553 3.848881 1.792049 0.000000 2.790031 3.416823 5.328836 5.331326 6.594702 7.901577 10.069477 9.210310 3.920439 5.147490 2.170344 4.370894 6.454969 7.699597 2.817351 1.103304 8.977403 3.950799 5.350039 5.058578 6.625233 7.859217 2.649438 3.145666 3.825094 1.793623 1.795726 0.000000 3.429618 5.040865 1.000038 4.666627 2.108553 2.995182 5.466366 4.345963 2.698827 1.989108 4.783543 4.104604 2.483563 3.246766 5.833891 5.338988 4.242815 2.492819 2.871843 4.434691 3.470753 4.042119 5.979564 6.813936 5.782631 4.876975 6.358761 5.557851 0.000000 3.769500 2.560307 5.212372 0.990827 5.050455 5.991313 6.441399 6.372696 3.295331 3.764042 3.557745 2.009973 4.001275 4.886784 3.740614 4.897805 5.829795 4.131534 3.522627 2.428632 3.246855 4.444915 4.720849 4.063132 3.095463 5.171156 5.133394 5.720702 5.632905 0.000000 5.307536 5.856182 3.450420 4.900837 1.002023 3.204203 3.820954 1.872366 3.946948 3.245173 6.322607 4.541884 2.019090 2.587048 7.446009 7.010261 2.454487 3.673253 4.114458 4.248879 2.521759 3.580157 7.940104 8.261616 7.195633 6.415531 7.807116 7.587335 2.884992 5.675469 0.000000 4.525286 6.135420 1.794791 4.901578 2.921504 1.010811 4.008506 3.775537 3.871896 2.412901 5.934060 4.987360 2.475567 2.010151 6.593617 6.867677 3.152110 4.178480 2.612691 5.421626 3.516613 2.665085 6.712704 7.637630 6.196835 6.642182 7.862295 7.062106 2.171846 5.861245 3.269933 0.000000 8.192494 8.653682 6.179597 6.674086 4.854465 3.858400 0.997134 2.401497 7.005673 5.795977 9.213205 7.207539 4.456544 3.294826 9.854219 10.326132 1.961911 7.264939 5.931648 7.049887 4.544278 3.483194 10.366582 10.672688 9.180691 10.011705 11.073657 10.892855 6.150850 7.220985 4.181117 4.802724 0.000000 1.0814499 0.2165641 0.2087872 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= 196 197 197 197 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8027 LenP2D= 26130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.93D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -952.784114978836 -952.925625102381 -0.141510123545 -953.118462866722 -0.192837764341 -952.547356361498 0.571106505224 -953.121277947916 -0.573921586418 -953.182536211438 -0.061258263521 -953.183125263891 -0.000589052453 -953.183332030694 -0.000206766803 -953.183334611278 -0.000002580584 -953.183163912569 0.000170698709 -953.183164117039 -0.000000204470 -953.183164321217 -0.000000204179 -953.183164390482 -0.000000069265 -953.183164399388 -0.000000008906 -953.183164400859 -0.000000001471 -953.183164400927 -0.000000000068 -953.183164400970 -0.000000000043 -953.183164401 17 9.499372262761e+02 -5.053264840198e+03 1.742911989049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38672297e-01 1.11057761e+00 2.42512257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009523785 -0.024074203 0.000607162 -0.024673514 0.012688846 0.012800513 0.001896854 -0.033516558 -0.000383451 0.022754596 0.014495006 -0.018497904 0.017799624 -0.015555275 0.025303447 0.004738194 -0.038145007 -0.010536348 0.010159880 0.015345794 -0.022459263 0.027835965 -0.025345987 0.062910245 0.007787227 -0.002077642 0.007566355 -0.000172018 0.020354262 -0.004620625 -0.001187427 -0.003639630 0.002340551 0.002973627 0.004594910 0.004847012 -0.006455765 0.018447211 -0.006726626 -0.004370832 0.023083690 0.001117409 -0.002079099 -0.002780776 -0.015142657 -0.012631166 -0.004214921 0.003103137 -0.031960140 0.022933236 -0.044274489 0.005648774 0.006783142 -0.005361239 0.002637371 0.004203297 0.010822392 0.001058129 -0.005378937 0.002451106 -0.000137021 -0.006455772 -0.009525328 0.003489586 -0.000907505 0.014409137 -0.001676379 -0.002959301 0.000960687 -0.004872605 0.002701536 -0.000289816 0.003406226 0.002031198 0.001240806 0.003737693 0.001211654 0.000490540 -0.001269195 0.003009202 -0.003118436 -0.000723498 -0.002802742 -0.003818906 -0.000294804 0.005790484 -0.001533919 -0.004112054 0.003031587 0.002534779 -0.003217271 0.001089619 -0.003013918 -0.002863752 0.008891076 -0.005891075 -0.003703421 -0.002831496 0.001688724 0.062910245 0.013979783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.210520191251 -953.210541865240 -0.000021673989 -953.210541155896 0.000000709344 -953.210542187821 -0.000001031925 -953.210542211421 -0.000000023600 -953.210542238313 -0.000000026892 -953.210542239067 -0.000000000754 -953.210542239150 -0.000000000083 -953.210542239145 0.000000000005 -953.210542239 9 9.490514747192e+02 -4.987793432251e+03 1.710619836467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -18.837434 -18.796645 -18.786769 -18.785608 -18.780009 -18.775331 -18.770934 -18.755068 -10.062974 -10.018642 -10.013786 -9.980763 -9.975393 -9.971737 -9.971309 -9.893459 -9.891412 -1.046911 -1.008043 -0.970325 -0.960617 -0.948905 -0.928351 -0.923486 -0.905302 -0.747842 -0.719165 -0.684554 -0.643531 -0.636331 -0.604166 -0.566279 -0.548951 -0.534409 -0.503898 -0.490871 -0.474864 -0.464170 -0.451802 -0.440819 -0.435740 -0.429158 -0.418163 -0.415051 -0.401822 -0.394606 -0.380962 -0.370944 -0.363164 -0.356270 -0.350911 -0.345528 -0.333953 -0.327706 -0.323856 -0.315464 -0.301851 -0.300828 -0.289692 -0.286912 -0.266476 -0.258106 -0.245691 -0.242743 -0.232303 -0.221468 -0.215170 -0.083441 0.017320 0.025025 0.032870 0.040572 0.050446 0.075247 0.090785 0.094967 0.099238 0.103499 0.105258 0.112597 0.116341 0.121590 0.124876 0.132883 0.135028 0.146914 0.153117 0.163913 0.173151 0.175574 0.184249 0.188219 0.189504 0.196018 0.208336 0.210912 0.214916 0.227316 0.242281 0.253028 0.255661 0.272426 0.281681 0.285023 0.294355 0.303423 0.318920 0.339323 0.343421 0.348568 0.360707 0.375754 0.383040 0.388625 0.395127 0.399900 0.408772 0.419234 0.430105 0.439469 0.447112 0.463121 0.467768 0.473231 0.515437 0.550526 0.564660 0.584085 0.598396 0.608216 0.628033 0.635149 0.644319 0.653749 0.693929 0.700434 0.741745 0.759717 0.764823 0.792587 0.805231 0.815191 0.820046 0.832810 0.859809 0.868622 0.885764 0.890907 0.905663 0.911702 0.928619 0.950304 0.955383 0.960217 0.989454 1.003487 1.018547 1.038223 1.038780 1.053110 1.066495 1.075965 1.078654 1.095404 1.113068 1.116265 1.120350 1.137783 1.143903 1.157974 1.191547 1.205588 1.247187 1.286928 1.308879 1.330274 1.449057 1.535554 1.615889 1.658771 1.706546 1.747234 1.773466 1.819778 1.854047 22.350716 22.427950 22.482932 22.504143 22.578903 22.605255 22.617937 22.632486 22.647074 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 1.13243 0.85925 0.94745 0.94149 0.94078 1.19567 1.26425 0.17595 0.40364 0.41146 1.13245 0.85924 0.95005 0.91629 1.00198 1.11082 1.28609 0.22739 0.34925 0.44630 1.13235 0.85945 0.94281 0.93517 1.29207 1.03310 1.11087 0.49278 0.32596 0.31893 1.13235 0.85946 0.94377 0.91090 1.24827 1.06947 1.12462 0.48728 0.29664 0.37658 1.13229 0.85955 0.93462 0.92287 1.13712 1.25544 1.06000 0.36064 0.49233 0.34108 1.13235 0.85946 0.94491 0.91791 1.18468 0.95566 1.29751 0.42616 0.22094 0.50677 1.13237 0.85934 0.95865 0.88559 1.04688 1.20307 1.19554 0.25135 0.44217 0.40450 1.13252 0.85919 0.97250 0.86378 1.24024 1.08879 1.05096 0.44195 0.40431 0.22023 1.17443 0.81391 0.74631 0.55556 0.80665 0.84235 0.90985 0.00699 0.07909 0.13524 1.17444 0.81393 0.74356 0.57954 0.87798 0.70350 0.96904 0.03204 -0.00580 0.26939 1.17474 0.81375 0.77583 0.42614 0.79549 0.69436 0.90974 -0.03887 0.03549 0.03792 1.17458 0.81401 0.76335 0.54267 0.73782 0.90770 0.83335 0.09965 0.13298 0.14312 1.17443 0.81408 0.73700 0.59023 0.88544 0.92580 0.73975 0.06590 0.25966 0.01176 1.17439 0.81403 0.73907 0.59813 0.86502 0.78167 0.92133 0.06743 0.00230 0.15582 1.17422 0.81427 0.72896 0.68539 0.92252 0.93256 0.87163 0.20229 0.21900 0.14379 1.17422 0.81428 0.72934 0.68152 0.90990 0.91840 0.89671 0.19024 0.19244 0.17979 1.17471 0.81386 0.81508 0.23823 0.85971 0.72018 0.82971 0.10125 0.15971 0.06383 0.51370 0.22816 0.51139 0.19671 0.51627 0.23265 0.51399 0.23469 0.51044 0.25763 0.50692 0.26633 0.50770 0.27869 0.50759 0.24600 0.50940 0.25726 0.50715 0.26918 0.50730 0.26990 0.46908 0.16147 0.48179 0.15140 0.45916 0.15446 0.45538 0.17930 0.46987 0.14502 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 O O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.272375 -0.279871 -0.443490 -0.449334 -0.495940 -0.446341 -0.379463 -0.274467 -0.070387 -0.157603 0.375410 -0.149247 -0.204036 -0.119190 -0.694622 -0.686847 0.223736 0.258141 0.291906 0.251088 0.251320 0.231930 0.226755 0.213609 0.246409 0.233347 0.223667 0.222809 0.369452 0.366815 0.386386 0.365320 0.385112 0.00000 -5.03326096e-01 1.49015183e+00 4.40353917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2793 3.7876 1.1193 4.1515 -89.1486 -97.4756 -105.8772 8.1127 2.1728 -5.6708 8.3518 0.0249 -8.3767 8.1127 2.1728 -5.6708 48.2123 17.2120 -14.5532 13.7978 35.1669 -13.4109 -18.3502 -6.0632 0.0831 -1.7826 -4459.1413 -656.5435 -579.9178 234.6142 66.6500 -139.1366 -17.2869 87.8623 6.7032 -942.5829 -1076.6176 -215.7036 -56.2186 46.9364 -42.2308 0 -953.2105422 4.513E-9 2.052E-5 6.2093799,0.0184867,-6.2278666,6.0316001,1.6154584,-4.2160996 C01 [X(C9H16O8)] -0.5033261 1.4901518 0.4403539 @ -0.000036328 0.000043092 -0.000012766 0.000067633 0.000036204 0.000018644 -0.000005454 0.000024492 0.000010413 0.000007886 0.000033784 -0.000019464 -0.000007038 -0.000002519 -0.000015607 -0.000007476 -0.000018001 0.000001789 0.000005592 0.000002455 -0.000000771 0.000002833 -0.000001282 -0.000011248 0.000005634 -0.000003516 0.000048709 -0.000002947 -0.000040226 -0.000017601 0.000062313 -0.000072047 -0.000021092 -0.000091240 -0.000035391 0.000011017 0.000010305 0.000008909 0.000020543 -0.000000333 0.000015283 -0.000000601 0.000001979 0.000019287 0.000025603 -0.000018206 0.000015312 0.000002163 0.000005662 0.000000820 0.000000274 0.000007394 -0.000013815 -0.000002715 0.000000852 0.000005091 0.000002138 0.000010563 -0.000000785 0.000003459 0.000005448 -0.000005655 0.000002686 -0.000005347 -0.000011093 -0.000003510 -0.000007548 0.000001210 -0.000000114 0.000000813 0.000002817 0.000008750 -0.000004695 -0.000009314 -0.000005059 -0.000002790 -0.000002342 0.000002052 0.000000767 -0.000005936 0.000010457 0.000004891 -0.000005548 0.000000705 0.000005182 -0.000002476 -0.000006207 -0.000013250 0.000006528 -0.000005161 -0.000005250 -0.000009093 -0.000020677 0.000005298 0.000021788 -0.000017767 -0.000003144 0.000001967 -0.000009039 236.09149999999988 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000298301 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.09149999999988 0 1 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000298301-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 000298301 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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| 0.000222 0.000060 0.046440 0.018312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.875519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9115606983 202 472 202 67 67 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 33 33 33 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 0 236.09149999999988 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375691 0.000000 2.964049 4.802090 0.000000 3.048618 2.421176 4.224955 0.000000 4.320370 4.987492 2.650906 4.214543 0.000000 5.261631 6.630131 2.714465 5.091590 3.123022 0.000000 7.332473 7.882953 5.382370 5.851912 4.326796 3.059785 0.000000 6.712912 7.181472 4.676947 5.695910 2.723842 3.186578 2.312511 0.000000 1.477226 2.366718 2.478566 2.443227 2.978415 4.469318 6.214336 5.382516 0.000000 2.440878 3.725593 1.482120 2.775340 2.381115 2.961446 4.949026 4.388069 1.534543 0.000000 1.481032 1.511632 4.410735 3.192535 5.356958 6.599635 8.371611 7.738674 2.400778 3.685118 0.000000 2.366144 1.450433 3.892393 1.463370 3.725030 5.366809 6.450269 5.759685 1.546088 2.608548 2.403618 0.000000 3.835744 4.496767 2.438936 3.125385 1.471841 2.542005 3.707033 2.925818 2.565783 1.549690 4.879042 3.109072 0.000000 4.968858 5.835887 3.030540 4.067626 2.537837 1.464012 2.421520 2.485882 3.922091 2.553927 6.113598 4.454673 1.556488 0.000000 2.434249 2.493353 5.253057 3.575863 6.502953 7.211002 8.949889 8.673235 3.549729 4.501060 1.527874 3.374909 5.761678 6.767351 0.000000 2.483987 2.444332 5.169891 4.579040 6.038553 7.626559 9.533564 8.619865 3.331609 4.733776 1.530173 3.504760 5.890732 7.234614 2.579063 0.000000 6.314994 6.912256 4.298877 5.135174 2.962378 2.379097 1.379255 1.261132 5.106634 3.903829 7.384040 5.472513 2.542273 1.533114 8.132973 8.432958 0.000000 2.137890 2.816227 2.680614 3.359280 2.704136 4.819316 6.569746 5.353539 1.108699 2.179451 2.901957 2.174763 2.873756 4.341276 4.283837 3.346074 5.330134 0.000000 2.574069 3.907248 2.076890 2.570880 3.357304 3.054186 4.996604 4.937940 2.157228 1.099976 3.748947 2.906671 2.204922 2.704855 4.187024 5.010935 4.198181 3.073689 0.000000 3.316555 2.056782 4.440975 2.124808 3.566267 5.701517 6.406963 5.467699 2.239790 3.195428 3.277700 1.105249 3.219568 4.641612 4.353545 4.092247 5.383715 2.422557 3.695093 0.000000 4.075303 4.131929 3.405884 2.530092 2.132881 3.449165 3.843003 3.191649 2.742163 2.194380 4.829898 2.681528 1.107131 2.162703 5.666665 5.915288 2.840286 3.134790 2.642881 2.589364 0.000000 5.072414 5.801191 3.605166 3.723339 3.453460 2.115127 2.505207 3.302223 4.175216 2.866050 6.106241 4.463369 2.167150 1.108486 6.532542 7.383714 2.163188 4.821489 2.604086 4.764020 2.385409 0.000000 2.698352 3.451317 5.340729 4.441489 6.972697 7.414758 9.435569 9.195927 4.063697 4.864031 2.167274 4.235524 6.271956 7.181356 1.103694 2.856012 8.620928 4.746767 4.499078 5.252055 6.344468 6.976982 0.000000 3.402638 2.772368 6.289697 4.145711 7.334709 8.222687 9.789058 9.492759 4.390298 5.463544 2.173372 3.929007 6.621222 7.680562 1.103494 2.828964 8.987900 5.035256 5.182945 4.765780 6.397435 7.409536 1.794666 0.000000 2.647960 2.712920 5.098517 2.958449 6.309669 6.701443 8.255654 8.224694 3.522845 4.186084 2.162924 3.213585 5.355475 6.193278 1.101734 3.514401 7.565083 4.455121 3.657190 4.246478 5.196372 5.808747 1.792727 1.800654 0.000000 2.698299 2.687536 4.912885 4.765975 5.474097 7.405199 9.283581 8.128619 3.140196 4.578229 2.174864 3.471123 5.581709 7.012189 3.520609 1.102827 8.092612 2.795034 5.088572 3.831871 5.654304 7.314704 3.834684 3.845139 4.327187 0.000000 3.436351 2.679627 6.202680 5.020323 6.865558 8.574218 10.296142 9.389507 4.177185 5.635046 2.174354 3.994010 6.694056 8.070155 2.869942 1.103746 9.221751 4.200016 5.869811 4.455434 6.573523 8.157201 3.273774 2.677553 3.848881 1.792050 0.000000 2.790032 3.416822 5.328836 5.331326 6.594703 7.901577 10.069477 9.210309 3.920438 5.147490 2.170343 4.370893 6.454969 7.699598 2.817351 1.103304 8.977403 3.950799 5.350040 5.058578 6.625233 7.859217 2.649439 3.145667 3.825094 1.793623 1.795726 0.000000 3.429617 5.040865 1.000038 4.666627 2.108554 2.995182 5.466366 4.345963 2.698827 1.989108 4.783542 4.104603 2.483562 3.246766 5.833891 5.338987 4.242815 2.492819 2.871843 4.434690 3.470753 4.042119 5.979564 6.813935 5.782631 4.876974 6.358761 5.557851 0.000000 3.769500 2.560307 5.212373 0.990827 5.050455 5.991313 6.441398 6.372696 3.295331 3.764042 3.557746 2.009973 4.001275 4.886785 3.740614 4.897805 5.829795 4.131533 3.522627 2.428632 3.246855 4.444915 4.720849 4.063133 3.095463 5.171156 5.133394 5.720702 5.632904 0.000000 5.307535 5.856183 3.450420 4.900837 1.002023 3.204203 3.820953 1.872365 3.946948 3.245173 6.322608 4.541884 2.019090 2.587047 7.446009 7.010261 2.454486 3.673253 4.114458 4.248878 2.521758 3.580156 7.940104 8.261616 7.195633 6.415532 7.807116 7.587335 2.884992 5.675468 0.000000 4.525286 6.135421 1.794791 4.901578 2.921503 1.010811 4.008506 3.775535 3.871896 2.412901 5.934061 4.987360 2.475567 2.010151 6.593618 6.867676 3.152110 4.178481 2.612691 5.421625 3.516613 2.665085 6.712704 7.637630 6.196835 6.642182 7.862296 7.062107 2.171846 5.861245 3.269933 0.000000 8.192494 8.653682 6.179597 6.674087 4.854465 3.858399 0.997135 2.401497 7.005673 5.795976 9.213206 7.207540 4.456545 3.294826 9.854220 10.326132 1.961911 7.264939 5.931648 7.049886 4.544278 3.483195 10.366582 10.672689 9.180691 10.011705 11.073657 10.892855 6.150850 7.220985 4.181117 4.802724 0.000000 C9H16O8 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 0 236.09149999999988 AuxInfo=1/0/N:15,16,13,10,14,9,17,12,11,5,3,6,7,8,4,1,2/E:(1,2)/CRV:7.3,14.1/rA:33OOOOOOOO1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s1s2;s2s4s9;s5s10;s6s13;s11;s11;s7s8s14;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0814499 0.2165641 0.2087871 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= 9045 NPrTT= 46158 LenC2= 8027 LenP2D= 26130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.93D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -952.818352031354 -952.951641997640 -0.133289966286 -953.109494389923 -0.157852392284 -952.035150077981 1.074344311943 -953.082640135714 -1.047490057733 -953.209395925651 -0.126755789937 -953.209954490132 -0.000558564481 -953.210442725806 -0.000488235673 -953.210473440125 -0.000030714319 -953.210477091974 -0.000003651849 -953.210564620994 -0.000087529020 -953.210564652463 -0.000000031469 -953.210564784237 -0.000000131774 -953.210564859210 -0.000000074972 -953.210564885947 -0.000000026737 -953.210564886555 -0.000000000608 -953.210564886574 -0.000000000019 -953.210564886605 -0.000000000032 -953.210564887 18 9.490515240094e+02 -4.987793542153e+03 1.710619892558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389153. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.25D+02 4.82D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 7.32D+01 2.64D+00. 99 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.02D-01 3.52D-02. 99 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.19D-04 9.01D-04. 70 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 8.97D-09 6.17D-06. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 5.15D-13 8.18D-08. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 2.62D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.222 8.634 108.114 1.295 -4.044 107.760 205.154 11.159 186.406 -1.254 -7.446 202.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.900S 2018-04-19T06:43:23.000+02:00 -18.83743 -18.79664 -18.78676 -18.78560 -18.78000 -18.77533 -18.77093 -18.75507 -10.06297 -10.01864 -10.01379 -9.98076 -9.97540 -9.97174 -9.97131 -9.89346 -9.89141 -1.04691 -1.00804 -0.97032 -0.96062 -0.94890 -0.92835 -0.92349 -0.90530 -0.74784 -0.71917 -0.68456 -0.64353 -0.63633 -0.60417 -0.56628 -0.54895 -0.53441 -0.50390 -0.49087 -0.47486 -0.46417 -0.45180 -0.44082 -0.43574 -0.42916 -0.41816 -0.41505 -0.40182 -0.39460 -0.38096 -0.37094 -0.36316 -0.35627 -0.35091 -0.34553 -0.33395 -0.32771 -0.32385 -0.31546 -0.30185 -0.30083 -0.28969 -0.28691 -0.26647 -0.25810 -0.24569 -0.24274 -0.23230 -0.22147 -0.21517 -0.08344 0.01732 0.02503 0.03287 0.04058 0.05045 0.07525 0.09079 0.09497 0.09923 0.10350 0.10526 0.11259 0.11634 0.12158 0.12487 0.13289 0.13503 0.14692 0.15311 0.16391 0.17315 0.17557 0.18425 0.18822 0.18950 0.19602 0.20833 0.21091 0.21492 0.22732 0.24228 0.25303 0.25567 0.27243 0.28169 0.28504 0.29437 0.30343 0.31892 0.33934 0.34343 0.34859 0.36071 0.37576 0.38304 0.38865 0.39513 0.39992 0.40878 0.41926 0.43010 0.43948 0.44711 0.46311 0.46777 0.47323 0.51544 0.55054 0.56466 0.58409 0.59839 0.60822 0.62804 0.63515 0.64432 0.65374 0.69393 0.70043 0.74176 0.75973 0.76482 0.79258 0.80524 0.81518 0.82005 0.83281 0.85981 0.86863 0.88578 0.89091 0.90566 0.91171 0.92862 0.95031 0.95538 0.96022 0.98945 1.00349 1.01855 1.03824 1.03878 1.05311 1.06650 1.07598 1.07865 1.09541 1.11306 1.11626 1.12035 1.13777 1.14390 1.15798 1.19155 1.20560 1.24719 1.28694 1.30890 1.33028 1.44905 1.53556 1.61590 1.65878 1.70656 1.74722 1.77346 1.81977 1.85404 22.35072 22.42795 22.48293 22.50414 22.57890 22.60525 22.61794 22.63249 22.64707 41.42231 41.48021 41.49183 41.50226 41.52660 41.54149 41.54337 41.58364 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 O O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.272369 -0.279815 -0.443505 -0.449335 -0.495923 -0.446339 -0.379475 -0.274484 -0.070311 -0.157625 0.375339 -0.149292 -0.203987 -0.119275 -0.694658 -0.686870 0.223798 0.258172 0.291914 0.251081 0.251302 0.231933 0.226761 0.213628 0.246418 0.233352 0.223686 0.222820 0.369440 0.366815 0.386372 0.365324 0.385108 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 O O O O O O C C C C C C C C C -0.272369 -0.279815 -0.074065 -0.082519 -0.109551 -0.081015 0.005633 -0.274484 0.187861 0.134288 0.375339 0.101788 0.047315 0.112658 -0.007851 -0.007012 0.223798 0.00000 -4.44830050e-01 1.45171411e+00 6.01815461e-01 1.56222393e+02 8.63440248e+00 1.08114008e+02 1.29547623e+00 -4.04395464e+00 1.07760415e+02 -5.4242 -0.0007 -0.0004 0.0003 6.7256 9.0308 27.4341 37.4512 44.5727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3798 37.2380 44.5581 58.2623 72.4327 88.9756 114.6999 169.0414 170.4711 183.4692 223.1673 244.3949 249.1139 273.7802 284.8040 290.8030 313.5610 318.2495 331.6107 344.6839 377.9918 413.9696 453.0739 462.6086 505.7385 519.3688 571.7969 621.0649 625.5809 648.4315 684.3457 701.6992 722.0230 759.7175 769.0342 776.2087 789.8376 825.8967 851.0378 891.7815 916.7095 922.5030 936.1080 965.1376 976.6777 983.8924 989.4749 1021.3537 1034.4733 1061.4301 1089.8719 1115.1642 1143.8994 1164.5031 1199.8195 1213.4289 1231.9147 1245.8111 1247.8226 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