Gaussian 09 GINC-KIMIK2078 CBGUSER 000285212 EM64L-G09RevD.01 27-Mar-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 245.15066099999984 0 1 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(13,14)/CRV:12.1,15.4/rA:40SP4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20757.inp" -scrdir="/scratch/" chk=000285212.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 000285212 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 12 3 4 5 13 14 7 11 17 8 9 10 20 21 22 23 24 25 26 27 28 12 18 19 29 30 15 31 32 16 33 34 35 36 37 38 39 40 2.0888 1.8437 1.6489 1.6374 1.4784 1.4563 1.4524 1.504 1.4918 1.0226 1.5459 1.5354 1.5434 1.0922 1.0947 1.0954 1.1036 1.095 1.0932 1.0971 1.0939 1.0932 1.5302 1.1193 1.1097 1.1077 1.1073 1.5168 1.1071 1.1099 1.516 1.1114 1.1061 1.0969 1.0999 1.0996 1.096 1.1022 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 7 7 11 6 6 6 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 6 6 6 12 12 18 1 1 1 11 11 29 3 3 3 15 15 31 4 4 4 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 3 4 5 4 5 5 13 14 11 17 17 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 18 19 18 19 19 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 101.815 98.7573 106.1098 115.8895 104.4511 118.2911 111.7481 116.572 120.5202 115.7838 110.5725 110.1666 111.6383 109.7462 105.9727 109.8219 109.4144 110.1824 112.164 110.9397 111.4697 107.3643 107.9494 106.6968 112.1587 111.3462 111.4551 106.9435 106.7958 107.8749 110.7277 110.9516 112.2985 107.5933 107.4555 107.6101 106.0134 111.4906 111.6303 111.063 110.5692 106.1598 110.4026 111.539 105.6016 111.3349 111.4979 106.2595 111.3552 110.2161 100.2782 112.6236 112.0538 109.6521 111.4263 99.9861 110.7459 111.905 112.8436 109.2147 111.1321 111.4482 112.6138 107.2283 106.8475 107.2789 111.2569 112.4351 111.2469 107.3492 107.6701 106.6164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 11 11 11 17 17 17 7 7 7 17 17 17 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 12 12 12 3 3 3 4 4 4 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 4 5 11 29 30 13 13 13 14 14 14 15 31 32 16 33 34 8 9 10 8 9 10 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -170.17 81.9328 -42.739 73.5017 -50.8394 -165.8468 116.8702 -133.8838 -8.9067 56.1444 -47.629 -176.6606 -75.502 50.2396 165.7712 76.0982 -165.4755 -50.3858 66.6778 -55.3276 -174.2766 -59.4974 178.4972 59.5482 117.4656 -3.521 -122.069 -116.1539 122.8596 4.3115 56.8404 176.9016 -64.3438 178.8022 -61.1366 57.618 -60.1411 59.9201 178.6747 67.0109 -52.7912 -173.3003 -56.0717 -175.8738 63.6171 -176.6652 63.5328 -56.9764 55.1807 174.5839 -64.9409 175.6819 -64.9149 55.5603 -63.4801 55.923 176.3982 -175.3381 -50.88 67.6033 -54.0758 70.3823 -171.1344 63.5099 -172.0319 -53.5487 -158.6678 -39.1294 81.4911 76.9361 -163.5254 -42.905 -47.2537 72.2847 -167.0949 166.3034 -73.2468 46.2569 55.2908 175.7407 -64.7557 -68.3712 52.0786 171.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 11628 NPrTT= 55684 LenC2= 10368 LenP2D= 31281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.15D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00227 0.00234 0.00277 0.00316 0.00391 0.00436 0.00536 0.00609 0.00692 0.00962 0.01078 0.01266 0.01429 0.01828 0.04523 0.04853 0.04938 0.05198 0.05357 0.05399 0.05431 0.05473 0.05475 0.05497 0.05510 0.05557 0.05585 0.05610 0.05653 0.05695 0.05777 0.05840 0.05880 0.06016 0.06462 0.08742 0.11540 0.11766 0.11871 0.12259 0.12522 0.13293 0.13372 0.13634 0.13901 0.14022 0.14533 0.15010 0.15408 0.15561 0.15634 0.15916 0.15981 0.15985 0.16000 0.16002 0.16007 0.16011 0.16025 0.16052 0.16092 0.16158 0.16286 0.16395 0.16999 0.19018 0.20417 0.21343 0.22150 0.22651 0.23515 0.23536 0.24780 0.25427 0.27941 0.28054 0.28457 0.28861 0.29295 0.30687 0.31044 0.31617 0.32184 0.32531 0.32638 0.32784 0.32878 0.32912 0.32982 0.33031 0.33297 0.33384 0.33703 0.33755 0.33814 0.33894 0.34023 0.34079 0.34227 0.34255 0.34308 0.34344 0.34433 0.34496 0.34528 0.35984 0.38180 0.38433 0.40141 0.42750 0.43637 0.43948 0.66414 RFO step: Lambda=-8.49160056D-09. 1 2 0.00051501 0.00000015 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 4.34391 3.63684 3.28104 3.25551 3.00725 2.83066 2.82315 2.82706 2.78291 1.93722 2.94758 2.92806 2.92600 2.09165 2.09021 2.08898 2.08899 2.08843 2.08901 2.08686 2.08741 2.09433 2.91968 2.08925 2.09427 2.08153 2.08502 2.89176 2.08991 2.08353 2.89105 2.08441 2.09420 2.09077 2.08512 2.08598 2.09155 2.08355 2.08510 1.69563 1.78172 1.86327 2.03429 1.79253 2.02368 1.94409 2.06636 2.12880 2.09858 1.95826 1.98753 1.95309 1.91490 1.85642 1.91223 1.91155 1.91483 1.93096 1.93721 1.93710 1.88731 1.89253 1.87684 1.95452 1.92395 1.91782 1.89753 1.87588 1.89250 1.92484 1.93095 1.93857 1.89801 1.89041 1.87972 1.90194 1.94682 1.94598 1.90020 1.90124 1.86659 1.96751 1.89172 1.80992 1.94008 1.95197 1.89685 1.94532 1.90208 1.79739 1.95407 1.95046 1.90776 1.94969 1.79472 1.90492 1.95065 1.95565 1.90098 1.91264 1.93295 1.94458 1.89033 1.89035 1.89165 1.90940 1.93762 1.93025 1.90050 1.88978 1.89542 -2.96527 1.44311 -0.74185 1.34221 -0.81293 -2.82651 1.75133 -2.60293 -0.47889 0.82331 -1.04381 3.06205 -1.52329 0.64204 2.66633 1.52378 -2.66504 -0.64860 1.10514 -1.02125 -3.09117 -1.30459 2.85220 0.78229 1.96946 -0.12898 -2.21453 -1.91530 2.26944 0.18389 1.04744 -3.14047 -1.05432 -3.10782 -1.01255 1.07360 -1.00673 1.08854 -3.10849 1.11028 -1.00469 -3.08947 -1.04037 3.12785 1.04307 -3.13946 1.02876 -1.05602 1.03253 3.13311 -1.06347 -3.13693 -1.03636 1.05026 -1.03743 1.06314 -3.13343 -3.12984 -1.00177 1.12189 -1.00288 1.12518 -3.03434 1.02680 -3.12833 -1.00466 -3.05551 -0.97108 1.13591 1.09199 -3.10676 -0.99977 -1.05485 1.02958 3.13657 3.05630 -1.12900 0.97627 1.05614 -3.12917 -1.02390 -1.08315 1.01473 3.12000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00008 0.00008 0.00014 0.00010 0.00012 0.00014 0.00010 0.00011 0.00012 0.00008 0.00009 4.34395 3.63687 3.28107 3.25549 3.00722 2.83066 2.82318 2.82702 2.78292 1.93722 2.94759 2.92806 2.92601 2.09165 2.09022 2.08899 2.08900 2.08843 2.08901 2.08687 2.08742 2.09433 2.91967 2.08925 2.09426 2.08153 2.08502 2.89178 2.08990 2.08353 2.89104 2.08441 2.09420 2.09078 2.08512 2.08598 2.09156 2.08356 2.08510 1.69561 1.78179 1.86324 2.03429 1.79249 2.02362 1.94414 2.06630 2.12878 2.09854 1.95828 1.98758 1.95307 1.91488 1.85644 1.91220 1.91156 1.91486 1.93095 1.93721 1.93709 1.88732 1.89254 1.87684 1.95450 1.92396 1.91781 1.89754 1.87590 1.89249 1.92486 1.93094 1.93856 1.89800 1.89041 1.87971 1.90200 1.94682 1.94594 1.90019 1.90122 1.86661 1.96752 1.89171 1.80991 1.94010 1.95195 1.89684 1.94529 1.90205 1.79744 1.95409 1.95044 1.90778 1.94961 1.79475 1.90493 1.95068 1.95568 1.90096 1.91263 1.93294 1.94462 1.89032 1.89035 1.89163 1.90941 1.93760 1.93026 1.90047 1.88978 1.89543 -2.96537 1.44303 -0.74196 1.34218 -0.81299 -2.82656 1.75084 -2.60344 -0.47940 0.82365 -1.04354 3.06240 -1.52347 0.64184 2.66616 1.52398 -2.66482 -0.64839 1.10530 -1.02103 -3.09099 -1.30449 2.85236 0.78241 1.96932 -0.12913 -2.21467 -1.91539 2.26934 0.18380 1.04768 -3.14023 -1.05408 -3.10763 -1.01236 1.07379 -1.00652 1.08875 -3.10828 1.11015 -1.00482 -3.08959 -1.04045 3.12777 1.04300 -3.13955 1.02866 -1.05611 1.03251 3.13308 -1.06351 -3.13695 -1.03639 1.05022 -1.03746 1.06311 -3.13347 -3.12981 -1.00173 1.12193 -1.00284 1.12524 -3.03429 1.02684 -3.12826 -1.00461 -3.05544 -0.97102 1.13596 1.09211 -3.10666 -0.99967 -1.05475 1.02966 3.13665 3.05645 -1.12889 0.97639 1.05627 -3.12907 -1.02378 -1.08304 1.01481 3.12009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.002086 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 12 3 4 5 13 14 7 11 17 8 9 10 20 21 22 23 24 25 26 27 28 12 18 19 29 30 15 31 32 16 33 34 35 36 37 38 39 40 2.2987 1.9245 1.7363 1.7227 1.5914 1.4979 1.4939 1.496 1.4727 1.0251 1.5598 1.5495 1.5484 1.1069 1.1061 1.1054 1.1054 1.1051 1.1055 1.1043 1.1046 1.1083 1.545 1.1056 1.1082 1.1015 1.1033 1.5303 1.1059 1.1026 1.5299 1.103 1.1082 1.1064 1.1034 1.1039 1.1068 1.1026 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 7 7 11 6 6 6 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 6 6 6 12 12 18 1 1 1 11 11 29 3 3 3 15 15 31 4 4 4 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 3 4 5 4 5 5 13 14 11 17 17 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 18 19 18 19 19 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 97.1527 102.0848 106.7577 116.5563 102.7043 115.9486 111.388 118.3939 121.9715 120.2398 112.1998 113.8768 111.9038 109.7157 106.3649 109.5626 109.5236 109.7117 110.6358 110.9937 110.9874 108.1351 108.4342 107.5348 111.9859 110.2341 109.8831 108.7206 107.4801 108.4321 110.2851 110.6352 111.0716 108.7481 108.3123 107.6998 108.9732 111.5448 111.4963 108.8736 108.9329 106.9478 112.7303 108.3874 103.7005 111.1584 111.8396 108.6813 111.4586 108.9812 102.9831 111.9601 111.753 109.3065 111.7088 102.8298 109.1441 111.7639 112.0507 108.9178 109.5863 110.7498 111.4163 108.3078 108.3089 108.3836 109.4005 111.0174 110.5949 108.8904 108.2762 108.5995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 11 11 11 17 17 17 7 7 7 17 17 17 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 12 12 12 3 3 3 4 4 4 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 4 5 11 29 30 13 13 13 14 14 14 15 31 32 16 33 34 8 9 10 8 9 10 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -169.8975 82.6841 -42.505 76.9032 -46.5773 -161.9471 100.3435 -149.1369 -27.4384 47.1724 -59.8062 175.4426 -87.2781 36.7861 152.7693 87.3063 -152.6953 -37.1619 63.3199 -58.5134 -177.1108 -74.7475 163.4192 44.8218 112.8418 -7.39 -126.883 -109.7388 130.0294 10.5363 60.014 -179.9358 -60.4081 -178.0649 -58.0146 61.513 -57.6813 62.3689 -178.1034 63.6141 -57.5646 -177.0135 -59.6088 179.2124 59.7635 -179.8778 58.9434 -60.5055 59.1599 179.5137 -60.9321 -179.7328 -59.379 60.1752 -59.4401 60.9137 -179.5321 -179.3264 -57.3974 64.2795 -57.4611 64.4679 -173.8551 58.8311 -179.24 -57.563 -175.0678 -55.6387 65.0828 62.5666 -178.0043 -57.2828 -60.4382 58.9909 179.7124 175.1132 -64.6869 55.9361 60.5121 -179.288 -58.665 -62.0601 58.1399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.15066099999984 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,5,3,4,2,1/E:(1,2)(3,4,5)(6,7)(13,14)/CRV:12.1,15.4/rA:40SP4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.088803 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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1.20142 0.43832 0.34632 0.47802 1.15942 0.83092 0.83396 0.79273 0.90715 1.07779 1.04150 0.08947 0.34965 0.24689 1.17447 0.81408 0.73967 0.44349 0.88080 0.79779 0.84444 0.03320 -0.00290 0.01835 1.17425 0.81425 0.72760 0.67616 0.92391 0.89159 0.90379 0.22671 0.17043 0.19919 1.17420 0.81422 0.72393 0.70251 0.91203 0.92527 0.89263 0.18204 0.22807 0.17964 1.17424 0.81422 0.72762 0.68746 0.87772 0.92867 0.91133 0.15042 0.24557 0.21362 1.17434 0.81424 0.72997 0.63729 0.81320 0.91225 0.90229 0.08569 0.12056 0.17211 1.17441 0.81402 0.72741 0.77676 0.76129 0.92915 0.94257 0.10416 0.18769 0.27039 1.17443 0.81426 0.75057 0.58852 0.93699 0.77927 0.86395 0.17428 0.10134 0.08009 1.17442 0.81421 0.75086 0.58753 0.85035 0.76414 0.97063 0.05692 0.08657 0.19823 1.17419 0.81439 0.72749 0.67103 0.92067 0.93855 0.87677 0.20137 0.22464 0.12118 1.17420 0.81439 0.72787 0.67164 0.85971 0.92719 0.94872 0.10174 0.20772 0.23253 0.51144 0.24307 0.50442 0.21997 0.51439 0.25954 0.51705 0.27721 0.51439 0.26961 0.51535 0.25811 0.50787 0.21273 0.51417 0.26978 0.51485 0.27601 0.51205 0.25187 0.51504 0.27622 0.51707 0.27907 0.50473 0.19759 0.50683 0.21094 0.51188 0.24762 0.51304 0.26498 0.51211 0.26495 0.51140 0.26202 0.51071 0.26676 0.50738 0.25175 0.50981 0.23916 0.51140 0.27655 0.50600 0.22275 0.50975 0.26145 0.8534 0.5731 1.5101 1.8267 -102.5636 -113.9906 -111.8990 0.4029 -2.4424 -5.1493 6.9208 -4.5062 -2.4146 0.4029 -2.4424 -5.1493 42.1565 -144.1799 -62.5433 14.5114 -58.8355 -4.0886 9.7079 -51.6340 -35.7468 -24.6367 -5135.4338 -1387.7829 -1223.8335 -431.5817 -187.9582 -438.9511 65.2976 -118.7733 62.3581 -1083.3798 -1017.7185 -424.4882 8.7958 -65.9508 -160.7410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.15066099999984 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;15,16,13,14,5,3,4,2/E:(1,2,3);(1,2)(3,4)(6,7)/CRV:8.1;5.1/rA:40S1POOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298697 0.000000 3.157489 1.736254 0.000000 3.245832 1.722744 2.701487 0.000000 3.329767 1.591370 2.822239 2.738589 0.000000 4.206285 4.880101 6.421417 5.638269 4.359176 0.000000 5.229094 5.302393 6.904596 5.925658 4.401559 1.496016 0.000000 5.849933 5.673245 7.079951 6.580530 4.474597 2.532197 1.559793 0.000000 5.056641 4.618794 6.295068 4.893399 3.708632 2.490559 1.549464 2.540136 0.000000 6.487044 6.733297 8.379436 7.175961 5.900508 2.437381 1.548374 2.538637 2.533122 0.000000 2.896343 3.693676 5.098592 4.728863 3.381152 1.472652 2.574069 3.163773 3.070420 3.840723 0.000000 1.924535 3.176400 4.618759 3.844055 3.496573 2.456691 3.565877 4.500372 3.566243 4.661286 1.545029 0.000000 4.054162 2.780619 1.497923 4.044366 3.213621 6.894176 7.304621 7.161434 6.865653 8.839795 5.539123 5.435621 0.000000 3.570548 2.815180 3.271148 1.493945 4.137552 6.558596 7.041427 7.845033 6.070010 8.189088 5.631794 4.442493 4.760785 0.000000 3.937509 3.531067 2.502511 5.021614 3.986893 6.828865 7.460136 7.253298 7.326289 8.969855 5.396019 5.412335 1.530255 5.604119 0.000000 4.580483 3.576828 3.274031 2.502637 4.911901 7.916009 8.369663 9.024974 7.376903 9.593046 6.874471 5.778419 4.648330 1.529876 5.622540 0.000000 4.797729 5.745045 7.203925 6.575002 5.268182 1.025133 2.108999 2.889617 3.386944 2.547203 2.107544 3.106506 7.601805 7.420191 7.364955 8.777309 0.000000 3.041464 3.130959 4.512137 4.324746 2.455956 2.141686 2.649465 2.854920 2.850628 4.139982 1.105584 2.171300 4.809574 5.442192 4.832976 6.566567 2.904617 0.000000 3.055614 4.220182 5.359543 5.459359 4.017343 2.143128 3.355860 3.649892 4.102240 4.502424 1.108239 2.174035 5.616323 6.263892 5.169070 7.409415 2.302705 1.778998 0.000000 6.327173 6.439564 7.770996 7.465016 5.324541 2.802196 2.207937 1.106854 3.510279 2.770212 3.515510 4.968860 7.759851 8.671476 7.652779 9.860114 2.758711 3.416165 3.706310 0.000000 6.742740 6.283197 7.682863 7.058190 4.943171 3.490090 2.211925 1.106093 2.779542 2.813646 4.175653 5.411260 7.732200 8.391962 7.968678 9.536524 3.871205 3.754577 4.733987 1.791845 0.000000 5.284430 4.921304 6.192820 6.007123 3.645086 2.810018 2.211353 1.105440 2.807631 3.510314 2.886841 4.247188 6.149767 7.321164 6.245692 8.386943 3.308689 2.251845 3.305450 1.794697 1.783876 0.000000 4.391469 3.625528 5.259371 4.027223 2.616325 2.800359 2.214802 2.804414 1.105443 3.513089 2.814794 3.242125 5.800313 5.320209 6.347941 6.529172 3.791081 2.272558 3.845242 3.832777 3.129408 2.618960 0.000000 4.994330 4.756772 6.488111 4.720428 4.176020 2.725438 2.192413 3.507878 1.105148 2.768078 3.352424 3.404609 7.267915 5.703627 7.752566 7.106917 3.593426 3.392875 4.429041 4.366112 3.796755 3.824103 1.796542 0.000000 6.075343 5.368506 6.988792 5.531446 4.286427 3.448708 2.188144 2.773686 1.105457 2.775689 4.107133 4.661360 7.486559 6.770152 8.060733 8.007445 4.242031 3.762706 5.094810 3.782866 2.554027 3.152938 1.782742 1.793304 0.000000 6.441691 6.836270 8.532773 7.068952 6.212966 2.672881 2.191485 3.506353 2.772291 1.104321 4.069222 4.540470 9.162300 7.930505 9.325423 9.396670 2.806167 4.532903 4.799019 3.791777 3.823438 4.367737 3.796600 2.547653 3.124259 0.000000 7.329655 7.297616 8.942541 7.657214 6.310425 3.415004 2.196164 2.779936 2.789843 1.104611 4.723811 5.560315 9.359595 8.750889 9.604006 10.118097 3.600548 4.832896 5.430579 3.102893 2.600384 3.807423 3.810545 3.130340 2.574979 1.795501 0.000000 6.904286 7.385624 8.967380 7.986807 6.572277 2.701206 2.204464 2.794642 3.508888 1.108271 4.123779 5.095215 9.332938 8.970185 9.295465 10.371217 2.375401 4.543751 4.536347 2.566715 3.181287 3.804912 4.382739 3.789675 3.797561 1.793564 1.786847 0.000000 2.500904 3.092191 4.714017 3.304085 3.360697 2.704863 3.449471 4.569078 3.021715 4.475613 2.197491 1.101499 5.691323 3.958559 5.946324 5.402586 3.533174 2.552332 3.099629 5.220578 5.322221 4.402178 2.731070 2.635533 4.066359 4.229248 5.257995 5.120148 0.000000 2.434555 4.136598 5.454733 4.657569 4.592855 2.770581 4.081237 5.142591 4.280356 4.899411 2.207445 1.103345 6.308183 4.987451 6.133074 6.346046 3.124447 3.102313 2.521034 5.453825 6.095909 5.039712 4.164016 3.952761 5.380697 4.614823 5.895460 5.197529 1.791430 0.000000 4.424293 2.840428 2.131785 4.152917 2.689694 6.580135 6.787310 6.488181 6.325155 8.332595 5.335483 5.469420 1.105933 5.155143 2.197845 5.190522 7.320940 4.446992 5.499010 7.128910 6.953107 5.444067 5.245282 6.856286 6.831381 8.749648 8.753156 8.847119 5.651672 6.444029 0.000000 4.962532 3.607880 2.049752 4.564897 4.110811 7.967696 8.339027 8.185699 7.810650 9.872632 6.621420 6.436596 1.102555 5.110502 2.192687 4.659190 8.693224 5.887168 6.710550 8.810031 8.699350 7.164707 6.725431 8.186390 8.376082 10.179802 10.356654 10.398430 6.629095 7.288345 1.801390 0.000000 4.299257 3.621300 4.308099 2.044595 4.733095 6.758219 7.143286 8.090682 6.053526 8.142727 6.037640 4.792526 5.778887 1.103024 6.658749 2.192845 7.634508 5.918719 6.783278 8.958820 8.567796 7.691526 5.441021 5.527588 6.680939 7.769660 8.649321 8.990545 4.104105 5.253675 6.072922 6.131571 0.000000 2.884053 2.909240 3.379213 2.132105 4.373394 6.233387 6.938308 7.799673 6.170417 8.059989 5.244106 3.917320 4.852075 1.108203 5.402849 2.200373 6.999680 5.235164 5.752232 8.522388 8.469384 7.300303 5.484380 5.768864 7.003526 7.764228 8.741214 8.743548 3.626518 4.289115 5.369016 5.307254 1.799276 0.000000 4.972698 4.497582 3.453088 6.004521 4.701485 7.515477 8.070022 7.667426 8.017465 9.583201 6.126836 6.334852 2.168155 6.649986 1.106390 6.584146 7.996698 5.502137 5.813501 7.994787 8.332931 6.615385 7.042091 8.546917 8.684166 10.034130 10.171795 9.850254 6.899404 7.062160 2.551738 2.533167 7.701138 6.495902 0.000000 3.970775 3.942523 2.735167 5.255249 4.734360 7.358485 8.136048 8.071995 8.000357 9.608722 5.890377 5.676843 2.180729 5.545148 1.103396 5.439581 7.856685 5.488107 5.608780 8.446974 8.847265 7.114498 7.049259 8.309167 8.805156 9.871117 10.312752 9.921238 6.248118 6.256994 3.111777 2.540186 6.634285 5.213080 1.791237 0.000000 3.308412 3.288171 2.819438 4.933238 3.599790 5.856824 6.564264 6.366316 6.588477 8.045889 4.426144 4.585686 2.189464 5.616520 1.103852 5.925233 6.331465 3.933348 4.108680 6.694303 7.158403 5.398546 5.685048 7.035277 7.379893 8.418584 8.728036 8.306473 5.235303 5.282272 2.544914 3.113518 6.611472 5.306922 1.791619 1.790034 0.000000 5.195851 4.551279 4.212735 3.450637 5.951933 8.656798 9.195237 9.944877 8.222933 10.350566 7.639597 6.416810 5.567329 2.165742 6.413522 1.106803 9.477358 7.443153 8.139739 10.755362 10.488744 9.349144 7.440884 7.850484 8.883102 10.066528 10.913500 11.116987 6.052082 6.836634 6.202603 5.514283 2.531081 2.548067 7.382090 6.077079 6.731158 0.000000 4.338123 3.341628 2.542397 2.811448 4.727331 7.964139 8.484743 8.993733 7.617825 9.804721 6.781324 5.802907 3.802537 2.183144 4.718089 1.102568 8.787514 6.415992 7.182463 9.771693 9.554416 8.255727 6.690929 7.478039 8.288766 9.705373 10.366425 10.513082 5.615256 6.408662 4.492367 3.720156 3.109037 2.545635 5.642123 4.465671 5.147301 1.797456 0.000000 5.371967 3.965128 3.680012 2.737004 5.048849 8.366411 8.638319 9.231837 7.509765 9.858240 7.397335 6.412936 4.922072 2.178428 6.106539 1.103386 9.285981 6.970077 8.017111 10.138720 9.626711 8.588289 6.641736 7.280770 8.004857 9.695869 10.274702 10.704224 5.922258 7.077849 5.303716 4.818265 2.535860 3.113027 6.986526 6.056566 6.472402 1.791207 1.791413 0.000000 0.6157106 0.2079406 0.1907813 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= 217 217 218 218 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 55684 LenC2= 10208 LenP2D= 30529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.26D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1413.47809214510 -1413.13442980668 0.343662338425 -1413.78644050646 -0.652010699784 -1413.96091276971 -0.174472263247 -1414.07729616582 -0.116383396109 -1414.09956217551 -0.022266009695 -1414.10161551557 -0.002053340054 -1414.10186343494 -0.000247919370 -1414.10188077686 -0.000017341923 -1414.10199568359 -0.000114906733 -1414.10199346573 0.000002217860 -1414.10199666562 -0.000003199889 -1414.10199663237 0.000000033248 -1414.10199670996 -0.000000077584 -1414.10199671649 -0.000000006533 -1414.10199671668 -0.000000000187 -1414.10199671670 -0.000000000025 -1414.10199671674 -0.000000000035 -1414.10199672 18 1.409903000083e+03 -6.463845259218e+03 2.074332078741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35737607e-01 2.25462094e-01 5.94101503e-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 34 35 36 37 38 39 40 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000948215 0.047920926 0.036457652 0.024098407 0.058272953 0.000361759 0.024045398 0.004160209 0.007242941 0.000813827 0.000237747 -0.031719506 -0.058389811 -0.108903651 -0.006472022 0.009061368 -0.006920388 0.002828358 -0.008225409 0.004390643 0.000601202 0.003243821 -0.002606942 -0.002533935 0.008224745 0.000782823 0.002244878 0.003100916 0.001540247 -0.004090854 -0.008437180 -0.006908076 -0.002877367 -0.013941854 0.001772207 -0.008028777 0.022784531 -0.006114332 0.008468911 0.002665435 0.011351149 -0.022875561 -0.006478558 -0.002954735 0.008739477 0.012542467 0.000329236 0.005736066 -0.007024694 0.000912334 0.001500754 -0.003676652 0.009817093 0.000556264 0.000515807 0.002248428 -0.001169100 -0.007125450 0.002918087 0.006218896 -0.001928760 -0.006052927 -0.004695178 0.006383680 -0.000211367 0.003008760 0.000511203 -0.000770182 0.000018016 -0.001967044 0.006031449 -0.003730778 -0.004211168 -0.006033078 -0.003471807 0.001979908 0.004486074 -0.002026817 -0.001423368 -0.006715705 -0.003677220 -0.005620907 0.000282978 0.007687715 0.002190148 -0.003034566 0.003823485 0.001723241 -0.002576496 0.000838134 0.000091920 0.000167006 0.001631523 -0.003428623 -0.007008464 0.002671683 0.005202196 0.005448296 0.005008083 -0.000444875 0.000139950 0.001289702 0.004117666 -0.004170212 0.002454944 0.002365551 0.003316747 -0.000220180 -0.002653774 -0.000588051 -0.003149554 0.001687693 0.006271867 -0.004107567 -0.002461993 0.001104738 -0.000482398 -0.000858022 -0.002334017 -0.004060585 0.108903651 0.015262014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1414.14507259165 -1414.14513158440 -0.000058992751 -1414.14509540121 0.000036183189 -1414.14509079592 0.000004605288 -1414.14509658945 -0.000005793527 -1414.14509649580 0.000000093644 -1414.14509665194 -0.000000156136 -1414.14509667715 -0.000000025214 -1414.14509667745 -0.000000000298 -1414.14509667752 -0.000000000064 -1414.14509667755 -0.000000000032 -1414.14509668 11 1.408510544412e+03 -6.339912019539e+03 2.013387585037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V -88.096630 -76.500345 -18.795150 -18.794690 -18.753202 -13.973463 -9.959764 -9.958636 -9.931901 -9.927926 -9.918716 -9.893340 -9.888016 -9.876247 -9.871348 -9.864700 -7.696758 -6.470465 -5.719903 -5.715613 -5.706230 -4.687024 -4.686727 -4.685887 -0.965318 -0.928763 -0.883094 -0.818119 -0.724711 -0.698252 -0.688186 -0.686342 -0.625635 -0.608724 -0.603082 -0.589344 -0.566663 -0.542846 -0.507944 -0.488285 -0.461743 -0.440608 -0.429654 -0.417999 -0.417577 -0.413147 -0.390822 -0.382415 -0.381501 -0.374819 -0.367892 -0.357913 -0.353884 -0.348108 -0.342768 -0.334212 -0.329594 -0.327085 -0.322652 -0.319033 -0.309636 -0.306698 -0.294595 -0.290294 -0.286371 -0.281132 -0.275051 -0.257195 -0.251183 -0.245194 -0.240548 -0.218052 -0.162774 -0.094358 -0.015934 0.001087 0.015374 0.035721 0.069426 0.086196 0.089550 0.097720 0.102562 0.107084 0.110560 0.118740 0.121515 0.125926 0.126547 0.134282 0.137741 0.142579 0.158653 0.161891 0.163894 0.166120 0.170143 0.172850 0.175334 0.176414 0.181881 0.184053 0.189291 0.190081 0.198314 0.202504 0.207712 0.209954 0.215415 0.230314 0.246205 0.249896 0.255841 0.262243 0.269296 0.274831 0.275784 0.284928 0.287592 0.291854 0.297067 0.299202 0.303693 0.314812 0.318218 0.328654 0.339281 0.346484 0.353445 0.366501 0.372542 0.385400 0.394070 0.405437 0.423111 0.424503 0.446715 0.449446 0.462887 0.474437 0.490434 0.514625 0.530530 0.545237 0.552965 0.567856 0.595180 0.605700 0.637238 0.654035 0.687574 0.699009 0.734596 0.744724 0.766082 0.779838 0.797436 0.816111 0.820333 0.839582 0.853331 0.872280 0.883567 0.903714 0.908840 0.924187 0.952000 0.956660 0.965886 0.976062 0.991955 1.014171 1.023791 1.029969 1.044387 1.067796 1.068280 1.075775 1.082516 1.089964 1.094192 1.106797 1.117204 1.124087 1.145845 1.148572 1.163521 1.180339 1.228746 1.236414 1.255799 1.274367 1.290173 1.306487 1.327055 1.370120 1.491833 1.505571 1.539976 1.660499 4.647580 4.711328 4.743089 5.142876 5.170569 5.204586 6.226839 7.389747 22.468891 22.476091 22.494029 22.534679 22.610112 22.618364 22.635581 22.646662 22.661160 22.670431 31.523941 41.437921 41.456202 41.510463 166.584083 191.622545 121.096205 106.132934 29.117935 29.118124 29.119160 22.049062 15.960622 15.960350 15.962908 15.957029 15.958793 15.956894 15.956757 15.956144 15.956527 15.955915 18.393830 15.607965 17.454446 17.461136 17.473810 14.674404 14.672281 14.675988 2.510283 2.659486 2.830670 1.698207 1.632103 1.617091 1.671598 1.562245 1.803276 1.394169 1.361650 1.792025 1.552951 1.517505 1.965861 1.373559 1.563444 1.187923 1.352464 1.448629 1.226132 1.192692 1.169555 1.094614 1.533601 1.585948 1.069488 1.517105 1.132846 1.372923 1.225346 1.303382 1.192356 1.189711 1.096571 1.341920 1.410801 1.210086 1.469789 1.795076 1.882583 1.250641 1.380997 2.146748 2.219367 2.273915 2.163456 1.929979 1.753288 3.104488 2.278832 2.684955 2.494083 2.105840 1.113917 1.690692 1.220392 2.061014 1.157130 1.183331 1.227512 1.269542 1.147958 1.281682 1.424360 1.161554 1.282178 1.184564 1.169193 1.032284 1.069743 1.183565 1.072331 1.146991 0.954994 1.058904 0.960753 1.085510 1.127110 1.251523 1.334184 1.292479 1.381868 1.225864 1.285719 1.361386 1.417840 1.472597 1.337732 1.418130 1.546740 1.400849 1.536198 1.326117 1.359306 1.395788 1.465240 1.368884 1.432496 1.273230 1.356616 1.962105 1.706641 1.992407 2.031050 2.019726 2.125885 2.395964 1.076698 2.476848 2.782160 2.381636 2.641655 2.278815 2.169290 2.332709 2.159252 2.099255 2.293799 2.188426 2.366226 2.206415 2.448968 2.574205 2.626333 2.457320 2.275210 2.592202 2.525272 2.691354 2.760734 2.622092 2.730182 2.824789 2.672445 2.745503 2.720925 2.917691 2.771565 2.950791 2.998798 2.880712 2.964680 3.077199 3.001459 3.072723 3.023468 2.962789 2.928581 2.946754 2.667834 2.733558 2.614972 2.653912 2.617486 2.664470 2.628679 2.619044 2.732513 2.753812 2.740494 2.638327 2.635410 2.871079 2.711071 2.828435 2.690734 2.791529 2.730688 2.845522 2.820198 3.277569 3.722199 4.639252 4.774407 5.185083 11.481107 11.472982 11.507139 13.875254 13.832356 13.851627 25.437111 29.704217 57.406196 57.406055 57.413076 57.411124 57.380792 57.380750 57.377942 57.398537 57.394363 57.379510 80.071514 105.851499 105.850983 105.846704 431.418896 495.172436 1.408510544412D+03 PT6407.200S 2018-03-27T12:11:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.024075 1.066767 -0.522697 -0.464877 -0.620894 -0.329485 0.256596 -0.707886 -0.734542 -0.730883 -0.361942 -0.687857 -0.263688 -0.253861 -0.670283 -0.665713 0.245486 0.275610 0.226077 0.205742 0.216003 0.226538 0.279398 0.216053 0.209146 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-0.04900 0.32777 -0.84513 0.31822 -0.57023 -0.08047 0.85120 0.35990 -0.62152 0.20281 -0.78163 0.34028 0.34037 -0.00872 -0.59673 0.62771 -0.55039 0.10879 -0.20856 -0.28256 -0.53681 -1.30143 0.28672 -0.62723 0.13585 0.31161 0.03475 -0.06188 -0.09357 -0.94035 -0.04287 -0.02887 0.07213 0.07704 -0.02398 -0.04585 0.06385 -0.06551 0.00269 -0.06537 0.18744 0.15345 -0.05973 0.03913 0.08703 -0.00305 -0.03525 0.01948 0.06344 0.03056 0.00318 -0.11059 0.00399 -0.00046 0.00976 -0.12771 0.03165 0.00196 -0.00604 -0.00399 0.00086 0.00106 0.00146 0.00906 0.01202 0.00619 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74112 1.22723 0.97926 1.00748 1.07925 0.89651 1.79192 1.79918 1.80184 0.21208 0.21161 0.21122 0.61225 0.69339 0.72901 0.46365 0.77329 0.81697 0.74235 1.22716 0.95587 1.02564 1.03123 0.43933 1.82851 1.83124 1.82728 0.16561 0.16462 0.16625 0.54319 0.57401 0.52295 0.25395 0.27929 0.32611 1.13248 0.85934 0.94100 0.95434 1.06834 1.15780 1.15854 0.40549 0.42023 0.41845 1.13248 0.85934 0.94350 0.94697 1.24153 1.08539 1.05979 0.47367 0.35119 0.38679 1.13273 0.85906 0.96474 1.01853 1.12368 0.99333 1.19047 0.46028 0.37192 0.50263 1.15928 0.83114 0.82075 0.75976 0.91300 1.09570 1.05326 0.08706 0.36465 0.25902 1.17449 0.81410 0.73905 0.44873 0.87278 0.80577 0.83341 0.02703 0.00087 0.02172 1.17429 0.81428 0.72605 0.68644 0.91883 0.87773 0.90081 0.22675 0.15657 0.20241 1.17425 0.81425 0.72445 0.70114 0.91071 0.91991 0.87806 0.19705 0.22031 0.16739 1.17427 0.81424 0.72623 0.69885 0.86919 0.92325 0.90919 0.14530 0.24327 0.21733 1.17432 0.81427 0.73152 0.62399 0.81466 0.91450 0.90447 0.07375 0.12892 0.17210 1.17450 0.81402 0.72970 0.78161 0.74114 0.92501 0.92594 0.12353 0.19431 0.25057 1.17447 0.81425 0.75116 0.60228 0.96449 0.79716 0.80035 0.19369 0.10712 0.05159 1.17447 0.81422 0.75208 0.60137 0.87014 0.71910 0.97301 0.07154 0.07894 0.19052 1.17423 0.81442 0.72872 0.66849 0.93051 0.92324 0.86429 0.22330 0.20560 0.11072 1.17423 0.81441 0.72832 0.67359 0.85116 0.92484 0.94392 0.09565 0.20099 0.23882 0.50606 0.23927 0.51010 0.22099 0.51459 0.26499 0.51125 0.29064 0.51024 0.28050 0.51104 0.26296 0.50824 0.22736 0.51034 0.27849 0.51046 0.28808 0.50960 0.25940 0.51039 0.27988 0.51142 0.29082 0.50863 0.19696 0.50870 0.21621 0.51104 0.24848 0.51439 0.25652 0.51425 0.25586 0.51038 0.26619 0.50654 0.27985 0.50822 0.26106 0.50790 0.25348 0.50665 0.28670 0.50662 0.23460 0.50845 0.26076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.047255 1.095416 -0.516001 -0.480655 -0.617374 -0.343607 0.262046 -0.684158 -0.707522 -0.721109 -0.352493 -0.660335 -0.256566 -0.245394 -0.643531 -0.645936 0.254664 0.268909 0.220421 0.198116 0.209259 0.225995 0.264400 0.211177 0.201460 0.231001 0.209726 0.197764 0.294411 0.275091 0.240479 0.229095 0.229890 0.223438 0.213605 0.230721 0.238626 0.206657 0.258774 0.230796 0.00000 1.11850297e-01 5.32518566e-01 6.47063298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2843 1.3535 1.6447 2.1489 -101.6505 -113.1151 -111.1159 0.8819 -0.6035 -6.2183 6.9767 -4.4879 -2.4888 0.8819 -0.6035 -6.2183 21.5402 -122.8896 -66.9997 17.7400 -47.4013 -4.0737 13.4104 -45.9836 -37.1788 -29.0168 -5529.9002 -1379.1245 -1430.6632 -450.8588 -254.8941 -443.6181 53.2906 -193.8110 48.5520 -1125.5872 -1097.7739 -450.3553 -0.0855 -89.5045 -163.1909 0 -1414.1450967 6.099E-9 7.374E-6 5.1869784,-3.336653,-1.8503253,0.6556826,-0.4487074,-4.6231862 C01 [X(C10H24N1O3P1S1)] 0.1118503 0.5325186 0.6470633 @ -0.000002228 0.000004647 0.000006310 -0.000033902 -0.000021712 -0.000007159 0.000015517 -0.000001405 -0.000003167 -0.000005477 -0.000000241 0.000007872 0.000024939 0.000023403 0.000003841 -0.000007027 -0.000021283 -0.000000642 0.000001536 0.000010323 0.000007862 0.000004804 -0.000008573 -0.000004008 0.000002850 -0.000000952 0.000000609 0.000003582 -0.000003436 -0.000000906 -0.000001234 -0.000002476 -0.000005042 0.000000145 -0.000008831 -0.000001439 0.000006871 -0.000005934 -0.000004648 0.000007815 0.000023578 -0.000002800 -0.000004241 0.000005843 -0.000002663 -0.000009459 -0.000001884 -0.000003572 -0.000002368 -0.000005364 -0.000001815 -0.000000183 -0.000000362 -0.000004904 -0.000001513 -0.000003423 0.000000318 0.000000384 -0.000005275 -0.000002841 0.000004463 -0.000007857 -0.000005980 0.000007427 -0.000004140 -0.000001742 0.000006594 0.000001600 0.000003279 0.000001052 0.000000933 -0.000001437 -0.000000295 -0.000002393 -0.000003821 -0.000002846 -0.000002453 -0.000002474 0.000001850 -0.000007074 -0.000004582 -0.000001010 -0.000008654 0.000001282 -0.000003124 0.000002267 0.000002528 -0.000003296 -0.000003924 0.000003753 0.000000827 0.000008634 -0.000004987 -0.000000632 0.000005916 0.000002411 -0.000005099 0.000007786 0.000006622 -0.000005396 0.000005065 0.000002347 0.000003102 -0.000003785 0.000000775 -0.000002275 0.000002996 0.000000513 0.000001532 -0.000000889 0.000004212 -0.000002676 0.000011387 0.000007548 -0.000001033 0.000007657 0.000007613 0.000000024 0.000010285 0.000000934 245.15066099999984 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;15,16,13,14,5,3,4,2/E:(1,2,3);(1,2)(3,4)(6,7)/CRV:8.1;5.1/rA:40S1POOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000285212 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H24NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.15066099999984 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;15,16,13,14,5,3,4,2/E:(1,2,3);(1,2)(3,4)(6,7)/CRV:8.1;5.1/rA:40S1POOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21860.inp" -scrdir="/scratch/" chk=000285212-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 000285212 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000081 0.078846 0.027218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.955802e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.8687384018 224 504 224 73 73 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.15066099999984 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;15,16,13,14,5,3,4,2/E:(1,2,3);(1,2)(3,4)(6,7)/CRV:8.1;5.1/rA:40S1POOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298697 0.000000 3.157490 1.736254 0.000000 3.245833 1.722744 2.701487 0.000000 3.329767 1.591369 2.822239 2.738590 0.000000 4.206285 4.880101 6.421418 5.638270 4.359176 0.000000 5.229094 5.302394 6.904597 5.925658 4.401560 1.496016 0.000000 5.849933 5.673245 7.079951 6.580530 4.474596 2.532197 1.559794 0.000000 5.056641 4.618794 6.295069 4.893399 3.708633 2.490560 1.549465 2.540136 0.000000 6.487044 6.733297 8.379437 7.175961 5.900508 2.437381 1.548374 2.538637 2.533122 0.000000 2.896343 3.693676 5.098592 4.728863 3.381152 1.472652 2.574069 3.163773 3.070420 3.840723 0.000000 1.924535 3.176401 4.618759 3.844056 3.496574 2.456691 3.565877 4.500372 3.566244 4.661286 1.545028 0.000000 4.054162 2.780619 1.497923 4.044366 3.213621 6.894176 7.304622 7.161434 6.865654 8.839796 5.539124 5.435621 0.000000 3.570548 2.815180 3.271149 1.493945 4.137553 6.558596 7.041427 7.845033 6.070010 8.189088 5.631793 4.442494 4.760785 0.000000 3.937508 3.531067 2.502511 5.021614 3.986892 6.828865 7.460136 7.253298 7.326289 8.969855 5.396018 5.412335 1.530255 5.604119 0.000000 4.580483 3.576828 3.274031 2.502637 4.911901 7.916009 8.369664 9.024974 7.376903 9.593046 6.874471 5.778420 4.648330 1.529876 5.622540 0.000000 4.797729 5.745044 7.203924 6.575003 5.268182 1.025132 2.108998 2.889617 3.386944 2.547202 2.107544 3.106506 7.601805 7.420191 7.364955 8.777309 0.000000 3.041464 3.130959 4.512138 4.324747 2.455957 2.141686 2.649466 2.854920 2.850628 4.139982 1.105584 2.171300 4.809574 5.442192 4.832976 6.566567 2.904616 0.000000 3.055614 4.220183 5.359543 5.459360 4.017343 2.143128 3.355860 3.649892 4.102240 4.502424 1.108240 2.174035 5.616323 6.263893 5.169070 7.409415 2.302704 1.778997 0.000000 6.327173 6.439564 7.770997 7.465017 5.324541 2.802196 2.207937 1.106854 3.510279 2.770212 3.515510 4.968859 7.759851 8.671476 7.652779 9.860114 2.758711 3.416164 3.706310 0.000000 6.742740 6.283196 7.682863 7.058190 4.943171 3.490090 2.211926 1.106093 2.779541 2.813646 4.175653 5.411260 7.732200 8.391962 7.968679 9.536524 3.871205 3.754577 4.733987 1.791846 0.000000 5.284430 4.921304 6.192821 6.007124 3.645086 2.810018 2.211353 1.105439 2.807631 3.510314 2.886842 4.247188 6.149768 7.321165 6.245692 8.386943 3.308688 2.251845 3.305450 1.794697 1.783876 0.000000 4.391469 3.625528 5.259371 4.027223 2.616325 2.800360 2.214803 2.804414 1.105444 3.513089 2.814794 3.242126 5.800313 5.320209 6.347940 6.529172 3.791081 2.272558 3.845242 3.832777 3.129407 2.618960 0.000000 4.994329 4.756772 6.488111 4.720429 4.176020 2.725438 2.192413 3.507878 1.105148 2.768078 3.352423 3.404609 7.267915 5.703627 7.752566 7.106917 3.593426 3.392874 4.429041 4.366112 3.796754 3.824104 1.796542 0.000000 6.075342 5.368506 6.988793 5.531446 4.286427 3.448709 2.188144 2.773687 1.105457 2.775689 4.107133 4.661360 7.486559 6.770151 8.060732 8.007445 4.242031 3.762706 5.094811 3.782867 2.554026 3.152939 1.782742 1.793304 0.000000 6.441691 6.836270 8.532773 7.068952 6.212966 2.672881 2.191485 3.506353 2.772291 1.104321 4.069222 4.540470 9.162300 7.930505 9.325423 9.396670 2.806167 4.532903 4.799019 3.791778 3.823439 4.367737 3.796600 2.547653 3.124259 0.000000 7.329655 7.297616 8.942542 7.657214 6.310425 3.415005 2.196164 2.779936 2.789843 1.104612 4.723811 5.560315 9.359595 8.750889 9.604007 10.118097 3.600549 4.832897 5.430580 3.102893 2.600384 3.807423 3.810545 3.130340 2.574979 1.795502 0.000000 6.904286 7.385624 8.967381 7.986807 6.572277 2.701206 2.204464 2.794642 3.508888 1.108270 4.123779 5.095215 9.332939 8.970185 9.295466 10.371217 2.375402 4.543751 4.536347 2.566715 3.181287 3.804911 4.382739 3.789674 3.797561 1.793564 1.786847 0.000000 2.500905 3.092191 4.714017 3.304085 3.360697 2.704863 3.449471 4.569078 3.021714 4.475612 2.197490 1.101499 5.691324 3.958559 5.946324 5.402586 3.533174 2.552332 3.099629 5.220577 5.322220 4.402178 2.731069 2.635532 4.066359 4.229247 5.257995 5.120148 0.000000 2.434555 4.136598 5.454733 4.657569 4.592855 2.770580 4.081236 5.142591 4.280356 4.899410 2.207445 1.103344 6.308183 4.987451 6.133074 6.346046 3.124446 3.102312 2.521034 5.453825 6.095909 5.039712 4.164016 3.952760 5.380697 4.614822 5.895460 5.197528 1.791430 0.000000 4.424294 2.840428 2.131785 4.152917 2.689694 6.580136 6.787311 6.488182 6.325155 8.332596 5.335483 5.469420 1.105933 5.155143 2.197845 5.190522 7.320940 4.446992 5.499011 7.128910 6.953107 5.444068 5.245283 6.856286 6.831381 8.749649 8.753157 8.847119 5.651673 6.444029 0.000000 4.962533 3.607880 2.049753 4.564897 4.110811 7.967697 8.339027 8.185699 7.810651 9.872633 6.621420 6.436597 1.102555 5.110502 2.192687 4.659191 8.693224 5.887169 6.710550 8.810031 8.699350 7.164707 6.725431 8.186391 8.376082 10.179802 10.356655 10.398430 6.629095 7.288345 1.801389 0.000000 4.299257 3.621301 4.308099 2.044595 4.733096 6.758219 7.143286 8.090682 6.053527 8.142728 6.037640 4.792526 5.778887 1.103025 6.658749 2.192845 7.634508 5.918720 6.783278 8.958820 8.567795 7.691527 5.441021 5.527588 6.680938 7.769660 8.649321 8.990545 4.104105 5.253675 6.072922 6.131572 0.000000 2.884053 2.909240 3.379213 2.132106 4.373394 6.233387 6.938309 7.799673 6.170417 8.059989 5.244105 3.917320 4.852074 1.108203 5.402848 2.200373 6.999680 5.235164 5.752232 8.522388 8.469384 7.300303 5.484380 5.768864 7.003526 7.764228 8.741214 8.743548 3.626518 4.289115 5.369015 5.307254 1.799276 0.000000 4.972698 4.497582 3.453088 6.004521 4.701485 7.515477 8.070022 7.667426 8.017465 9.583201 6.126836 6.334852 2.168155 6.649986 1.106390 6.584146 7.996697 5.502137 5.813501 7.994787 8.332932 6.615385 7.042091 8.546917 8.684166 10.034130 10.171795 9.850254 6.899404 7.062160 2.551738 2.533166 7.701138 6.495902 0.000000 3.970775 3.942523 2.735167 5.255249 4.734360 7.358485 8.136048 8.071996 8.000357 9.608723 5.890378 5.676844 2.180729 5.545148 1.103395 5.439582 7.856685 5.488108 5.608780 8.446974 8.847265 7.114498 7.049259 8.309167 8.805156 9.871117 10.312753 9.921239 6.248119 6.256994 3.111777 2.540186 6.634286 5.213080 1.791237 0.000000 3.308412 3.288171 2.819438 4.933238 3.599790 5.856825 6.564265 6.366317 6.588478 8.045889 4.426144 4.585686 2.189464 5.616520 1.103852 5.925233 6.331465 3.933349 4.108680 6.694303 7.158403 5.398547 5.685048 7.035277 7.379893 8.418585 8.728037 8.306474 5.235303 5.282272 2.544914 3.113518 6.611472 5.306921 1.791619 1.790034 0.000000 5.195852 4.551279 4.212736 3.450637 5.951934 8.656798 9.195237 9.944877 8.222934 10.350566 7.639597 6.416810 5.567329 2.165742 6.413522 1.106803 9.477358 7.443154 8.139740 10.755362 10.488744 9.349145 7.440884 7.850484 8.883101 10.066528 10.913501 11.116987 6.052082 6.836634 6.202603 5.514284 2.531082 2.548066 7.382090 6.077079 6.731158 0.000000 4.338124 3.341629 2.542397 2.811448 4.727331 7.964140 8.484744 8.993733 7.617826 9.804721 6.781324 5.802908 3.802537 2.183145 4.718088 1.102568 8.787514 6.415992 7.182464 9.771693 9.554416 8.255728 6.690930 7.478040 8.288766 9.705374 10.366426 10.513082 5.615257 6.408662 4.492367 3.720156 3.109038 2.545635 5.642122 4.465671 5.147301 1.797457 0.000000 5.371968 3.965128 3.680012 2.737004 5.048849 8.366411 8.638320 9.231837 7.509765 9.858240 7.397335 6.412937 4.922072 2.178428 6.106539 1.103386 9.285981 6.970077 8.017112 10.138720 9.626710 8.588289 6.641736 7.280770 8.004857 9.695869 10.274702 10.704224 5.922258 7.077850 5.303716 4.818266 2.535860 3.113027 6.986526 6.056567 6.472403 1.791208 1.791414 0.000000 C10H24NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.15066099999984 AuxInfo=1/0/N:8,9,10,11,12,7,6,1;15,16,13,14,5,3,4,2/E:(1,2,3);(1,2)(3,4)(6,7)/CRV:8.1;5.1/rA:40S1POOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s7;s6;s1s11;s3;s4;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6157105 0.2079406 0.1907813 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= 11628 NPrTT= 55684 LenC2= 10208 LenP2D= 30529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.26D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1413.49904857251 -1412.67198316382 0.827065408697 -1413.45945794456 -0.787474780740 -1412.74871635894 0.710741585621 -1414.12292569659 -1.374209337656 -1414.11364930604 0.009276390548 -1414.14388006152 -0.030230755478 -1414.14449405927 -0.000613997749 -1414.14454662632 -0.000052567051 -1414.14456281962 -0.000016193300 -1414.14501760517 -0.000454785551 -1414.14501805879 -0.000000453617 -1414.14501819914 -0.000000140354 -1414.14501841855 -0.000000219412 -1414.14501847044 -0.000000051888 -1414.14501847316 -0.000000002714 -1414.14501847431 -0.000000001149 -1414.14501847439 -0.000000000081 -1414.14501847439 -0.000000000005 -1414.14501847 19 1.408510953654e+03 -6.339912557698e+03 2.013387847168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239498. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.91D+02 8.65D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.47D+02 2.56D+00. 120 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 9.63D-01 1.02D-01. 120 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.08D-04 1.04D-03. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.16D-08 9.63D-06. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 9.14D-13 8.81D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.22D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.241 0.294 162.202 4.720 -1.817 156.434 324.816 0.937 259.203 -0.698 -4.871 331.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.600S 2018-03-27T12:22:39.000+02:00 -88.09661 -76.50033 -18.79513 -18.79471 -18.75318 -13.97345 -9.95977 -9.95863 -9.93190 -9.92792 -9.91872 -9.89334 -9.88802 -9.87625 -9.87136 -9.86470 -7.69674 -6.47045 -5.71989 -5.71560 -5.70622 -4.68701 -4.68671 -4.68587 -0.96532 -0.92876 -0.88309 -0.81811 -0.72471 -0.69825 -0.68818 -0.68634 -0.62563 -0.60873 -0.60309 -0.58934 -0.56666 -0.54285 -0.50794 -0.48828 -0.46174 -0.44060 -0.42965 -0.41800 -0.41758 -0.41315 -0.39083 -0.38242 -0.38150 -0.37482 -0.36789 -0.35792 -0.35388 -0.34811 -0.34277 -0.33421 -0.32959 -0.32709 -0.32266 -0.31903 -0.30964 -0.30670 -0.29460 -0.29029 -0.28636 -0.28114 -0.27505 -0.25718 -0.25119 -0.24518 -0.24054 -0.21804 -0.16277 -0.09436 -0.01595 0.00109 0.01538 0.03575 0.06943 0.08622 0.08958 0.09773 0.10257 0.10708 0.11057 0.11874 0.12152 0.12593 0.12654 0.13428 0.13774 0.14258 0.15866 0.16189 0.16389 0.16612 0.17013 0.17285 0.17533 0.17641 0.18188 0.18405 0.18930 0.19009 0.19831 0.20251 0.20771 0.20996 0.21542 0.23031 0.24621 0.24990 0.25585 0.26224 0.26929 0.27482 0.27578 0.28493 0.28762 0.29184 0.29708 0.29921 0.30370 0.31482 0.31824 0.32866 0.33929 0.34649 0.35344 0.36652 0.37255 0.38541 0.39407 0.40545 0.42310 0.42451 0.44672 0.44946 0.46288 0.47448 0.49044 0.51462 0.53057 0.54523 0.55301 0.56785 0.59519 0.60575 0.63724 0.65404 0.68758 0.69899 0.73462 0.74473 0.76609 0.77987 0.79748 0.81611 0.82037 0.83960 0.85333 0.87228 0.88356 0.90372 0.90884 0.92419 0.95201 0.95668 0.96589 0.97607 0.99195 1.01417 1.02380 1.02997 1.04439 1.06780 1.06828 1.07577 1.08251 1.08997 1.09419 1.10680 1.11723 1.12408 1.14585 1.14856 1.16352 1.18033 1.22875 1.23642 1.25580 1.27437 1.29018 1.30649 1.32705 1.37014 1.49185 1.50559 1.53997 1.66052 4.64763 4.71138 4.74311 5.14290 5.17061 5.20460 6.22686 7.38976 22.46888 22.47610 22.49402 22.53467 22.61011 22.61837 22.63557 22.64665 22.66115 22.67043 31.52395 41.43793 41.45621 41.51047 166.58410 191.62256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.047560 1.095847 -0.516055 -0.480736 -0.617482 -0.343356 0.261692 -0.684139 -0.707352 -0.721098 -0.352506 -0.660153 -0.256517 -0.245201 -0.643551 -0.646042 0.254616 0.268852 0.220420 0.198135 0.209256 0.226002 0.264352 0.211164 0.201436 0.231016 0.209757 0.197780 0.294353 0.275066 0.240455 0.229086 0.229874 0.223366 0.213603 0.230720 0.238612 0.206682 0.258793 0.230811 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 S P O O O N C C C C C C C C C C -0.047560 1.095847 -0.516055 -0.480736 -0.617482 -0.088739 0.261692 -0.050746 -0.030401 -0.082544 0.136766 -0.090734 0.213023 0.208039 0.039384 0.050245 0.00000 -2.59769648e-01 2.62770755e-01 7.60238322e-01 2.15241044e+02 2.93915030e-01 1.62201789e+02 4.72018626e+00 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