Gaussian 09 GINC-KIMIK2125 CBGUSER 000065268 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22021.inp" -scrdir="/scratch/" chk=000065268.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065268 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 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 5 32 6 33 14 30 15 31 8 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 1.2292 1.2281 1.4011 0.9722 1.4012 0.9722 1.3712 1.0135 1.374 1.0135 1.5301 1.5296 1.0968 1.0967 1.5313 1.0967 1.0966 1.529 1.0967 1.0968 1.5279 1.0973 1.0973 1.527 1.0969 1.0971 1.515 1.0966 1.0967 1.5175 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 14 4 4 15 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 1 1 5 2 2 6 3 4 5 5 5 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 15 15 15 32 33 14 30 30 15 31 31 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 5 12 12 6 13 13 100.1882 100.1807 115.8169 117.0943 126.5898 115.7921 117.0655 126.6813 111.3154 109.5026 109.6358 109.4967 109.6409 107.1562 111.2536 109.5767 109.7281 109.5694 109.422 107.2019 111.3404 109.4734 109.6514 109.6588 109.4648 107.1582 112.4285 109.6621 109.6043 109.2734 109.3326 106.355 111.3598 109.8673 109.8858 109.6489 109.4207 106.5386 112.6252 110.2208 110.0895 107.6223 109.4354 106.6431 112.4999 110.2564 110.2807 109.5775 107.4074 106.6112 125.4344 121.6122 112.9524 125.0986 123.2746 111.6263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 3 3 30 30 4 4 31 31 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 26 26 27 27 11 11 28 28 29 29 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 5 6 6 14 14 14 14 15 15 15 15 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 30 15 31 1 12 1 12 2 13 2 13 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 5 1 5 1 5 2 6 2 6 2 6 -95.8646 91.6976 -95.8517 91.4123 -0.0032 -179.6365 171.6064 -8.0269 0.0016 179.7364 171.9307 -8.3345 -178.6595 60.0241 -57.4267 -57.4439 -178.7603 63.7889 59.854 -61.4625 -178.9132 178.6608 -59.9234 57.3688 57.4417 178.8575 -63.8502 -59.8557 61.5601 178.8524 -178.7385 -56.9574 59.4458 -57.4178 64.3633 -179.2336 59.8498 -178.3691 -61.9659 178.6494 -59.6673 57.2416 57.3417 179.025 -64.0661 -59.9498 61.7335 178.6424 -177.4016 -57.2003 60.1682 60.5965 -179.2022 -61.8337 -55.4315 64.7698 -177.8617 -178.4344 58.9185 -58.5484 59.7554 -62.8917 179.6415 -56.7561 -179.4032 63.13 90.3509 -89.9999 -31.3363 148.3129 -146.8516 32.7976 89.7407 -89.9998 -147.2311 33.0284 -31.7964 148.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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= 8001 NPrTT= 40272 LenC2= 6358 LenP2D= 20587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.23D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00351 0.00368 0.00370 0.00378 0.00396 0.00408 0.00537 0.00597 0.01303 0.01360 0.01855 0.02038 0.02611 0.03480 0.03511 0.03526 0.03566 0.03581 0.04119 0.04159 0.04757 0.04815 0.04822 0.04833 0.04846 0.04865 0.04963 0.05469 0.05477 0.08304 0.08316 0.08356 0.08365 0.08432 0.09280 0.09287 0.12175 0.12181 0.12220 0.12224 0.12274 0.12739 0.12816 0.15971 0.16134 0.16449 0.17383 0.21593 0.21884 0.21903 0.21909 0.21963 0.22000 0.22073 0.22200 0.22358 0.24979 0.25060 0.25762 0.27366 0.29310 0.29430 0.29482 0.29570 0.29695 0.29823 0.30757 0.32589 0.33985 0.33991 0.34000 0.34011 0.34031 0.34038 0.34039 0.34043 0.34047 0.34050 0.34058 0.34062 0.34158 0.34676 0.38237 0.45395 0.45499 0.46111 0.50223 0.50744 0.52956 0.57725 0.91617 0.95361 RFO step: Lambda=-1.17802017D-06. 1 2 3 0.00158255 0.00000298 0.00000000 0.00000254 0.00000210 0.00000210 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 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 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 2.42539 2.42555 2.71962 1.91762 2.71962 1.91747 2.59310 1.92322 2.59303 1.92328 2.92009 2.92009 2.09673 2.09670 2.91758 2.09841 2.09826 2.91755 2.09828 2.09839 2.92813 2.09420 2.09021 2.92804 2.09430 2.09019 2.87016 2.09403 2.09415 2.87005 2.09419 2.09399 1.74684 1.74642 2.05520 1.96150 2.26635 2.05524 1.96145 2.26622 1.97485 1.90653 1.90883 1.90875 1.90657 1.85444 1.96761 1.90669 1.90740 1.91539 1.90718 1.85622 1.96753 1.90754 1.90659 1.90762 1.91503 1.85619 1.96145 1.91509 1.92360 1.90965 1.88982 1.86137 1.96157 1.91483 1.92385 1.90962 1.89007 1.86102 1.95287 1.90099 1.92800 1.87722 1.93324 1.86856 1.95283 1.92774 1.90134 1.93343 1.87715 1.86839 2.05752 2.18143 2.04423 2.05768 2.18118 2.04431 0.00114 3.12685 0.00140 3.12038 0.00156 -3.13657 -3.12091 0.02415 -0.00281 3.14121 -3.11717 0.02684 -3.12892 1.01984 -1.00447 -0.99820 -3.13262 1.12625 1.02469 -1.10974 -3.13405 -3.13093 -1.00588 1.01842 1.02278 -3.13535 -1.11105 -1.00009 1.12497 -3.13392 -3.13329 -1.00440 1.04031 -1.00377 1.12512 -3.11335 1.02532 -3.12898 -1.08426 -3.13372 -1.00497 1.03931 1.02446 -3.12998 -1.08570 -1.00464 1.12411 -3.11480 -3.01868 -0.94566 1.10195 1.13253 -3.07764 -1.03003 -0.88979 1.18322 -3.05235 -3.02529 1.09532 -0.95215 1.12619 -1.03639 -3.08385 -0.89583 -3.05842 1.17731 0.88249 -2.26284 -1.20455 1.93330 3.04210 -0.10323 0.88159 -2.26261 3.04098 -0.10322 -1.20582 1.93316 -0.00050 -0.00057 0.00002 0.00003 0.00005 0.00009 -0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00006 0.00001 0.00002 0.00012 -0.00004 0.00005 0.00014 0.00004 -0.00002 0.00003 0.00012 -0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00007 -0.00002 0.00004 0.00012 -0.00015 -0.00003 0.00018 -0.00014 -0.00001 -0.00005 0.00003 0.00004 -0.00009 -0.00007 -0.00005 -0.00002 0.00003 0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00005 0.00025 -0.00015 0.00030 -0.00013 0.00019 0.00002 0.00019 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00006 0.00017 0.00029 0.00002 -0.00008 0.00003 0.00006 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00007 0.00003 -0.00005 0.00002 0.00007 0.00000 -0.00008 0.00004 0.00006 0.00001 -0.00002 0.00008 -0.00007 -0.00006 0.00002 -0.00003 -0.00002 -0.00005 0.00013 -0.00005 0.00026 -0.00019 -0.00008 0.00019 -0.00021 0.00000 0.00028 -0.00044 0.00156 0.00136 -0.00103 -0.00046 -0.00017 0.00039 0.00067 0.00053 0.00091 0.00077 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00032 0.00030 0.00030 0.00032 0.00029 0.00030 0.00032 0.00030 0.00030 0.00024 0.00020 0.00027 0.00022 0.00018 0.00026 0.00023 0.00019 0.00026 0.00037 0.00035 0.00045 0.00039 0.00038 0.00048 0.00039 0.00037 0.00047 0.00038 0.00052 0.00044 0.00040 0.00054 0.00046 0.00042 0.00056 0.00048 0.00042 0.00049 0.00058 0.00042 0.00050 0.00058 0.00042 0.00049 0.00058 -0.00044 -0.00106 -0.00053 -0.00115 -0.00047 -0.00110 -0.00060 -0.00044 -0.00066 -0.00050 -0.00067 -0.00051 -0.00060 -0.00066 0.00005 -0.00006 0.00002 0.00003 -0.00009 -0.00003 -0.00008 -0.00007 0.00014 0.00013 -0.00003 -0.00002 0.00014 -0.00001 -0.00004 0.00017 -0.00003 -0.00001 -0.00018 0.00007 0.00007 -0.00016 0.00004 0.00006 0.00046 -0.00011 0.00018 0.00048 0.00016 -0.00009 0.00008 0.00029 0.00028 -0.00022 -0.00012 0.00009 -0.00012 -0.00002 -0.00007 -0.00006 -0.00001 0.00000 -0.00005 0.00021 -0.00008 0.00000 -0.00008 -0.00001 0.00002 0.00016 -0.00006 -0.00006 -0.00002 0.00001 -0.00002 0.00016 0.00013 -0.00012 -0.00021 0.00011 0.00030 -0.00021 0.00006 -0.00012 -0.00017 0.00010 0.00028 -0.00016 -0.00001 0.00027 0.00001 -0.00001 -0.00010 -0.00016 -0.00017 -0.00004 0.00017 -0.00024 0.00049 -0.00018 0.00016 0.00050 -0.00066 0.00001 0.00068 -0.00070 0.00060 -0.00313 0.00084 -0.00121 -0.00204 -0.00241 0.00245 0.00209 -0.00092 0.00112 0.00154 0.00358 0.00026 0.00033 0.00018 0.00016 0.00023 0.00009 0.00038 0.00045 0.00030 -0.00004 -0.00011 0.00004 0.00009 0.00001 0.00017 -0.00014 -0.00021 -0.00006 0.00019 0.00033 -0.00012 0.00013 0.00027 -0.00019 0.00032 0.00047 0.00001 0.00030 0.00038 0.00002 0.00041 0.00049 0.00013 0.00023 0.00030 -0.00006 0.00046 0.00062 0.00059 0.00045 0.00061 0.00058 0.00047 0.00063 0.00060 0.00017 0.00064 0.00078 0.00022 0.00069 0.00083 0.00019 0.00066 0.00081 -0.00278 -0.00239 -0.00311 -0.00271 -0.00285 -0.00246 0.00016 -0.00204 -0.00020 -0.00240 -0.00027 -0.00247 -0.00057 -0.00061 0.00030 -0.00021 0.00032 -0.00010 0.00010 -0.00001 0.00011 -0.00003 0.00011 0.00010 -0.00003 -0.00002 0.00009 -0.00002 -0.00003 0.00010 -0.00003 -0.00002 -0.00021 0.00005 0.00005 -0.00022 0.00003 0.00004 0.00043 -0.00007 0.00016 0.00046 0.00013 -0.00003 0.00026 0.00058 0.00030 -0.00030 -0.00009 0.00016 -0.00013 -0.00009 -0.00008 -0.00005 -0.00001 0.00000 -0.00005 0.00021 -0.00008 -0.00001 -0.00007 -0.00001 0.00002 0.00016 -0.00007 -0.00007 -0.00001 0.00000 -0.00001 0.00017 0.00012 -0.00012 -0.00014 0.00008 0.00023 -0.00019 0.00001 -0.00010 -0.00010 0.00010 0.00021 -0.00012 0.00005 0.00028 -0.00001 0.00007 -0.00017 -0.00022 -0.00016 -0.00007 0.00015 -0.00029 0.00062 -0.00023 0.00042 0.00032 -0.00073 0.00021 0.00048 -0.00070 0.00088 -0.00356 0.00240 0.00016 -0.00308 -0.00287 0.00227 0.00248 -0.00025 0.00164 0.00245 0.00434 0.00022 0.00030 0.00015 0.00013 0.00021 0.00006 0.00034 0.00042 0.00027 0.00028 0.00019 0.00034 0.00040 0.00031 0.00046 0.00018 0.00008 0.00024 0.00042 0.00053 0.00015 0.00035 0.00045 0.00007 0.00055 0.00066 0.00028 0.00067 0.00073 0.00047 0.00081 0.00087 0.00061 0.00061 0.00067 0.00041 0.00084 0.00114 0.00103 0.00085 0.00115 0.00104 0.00090 0.00120 0.00109 0.00059 0.00113 0.00136 0.00064 0.00118 0.00141 0.00061 0.00115 0.00139 -0.00322 -0.00345 -0.00364 -0.00387 -0.00332 -0.00355 -0.00044 -0.00249 -0.00086 -0.00291 -0.00093 -0.00298 2.42482 2.42494 2.71992 1.91741 2.71994 1.91737 2.59320 1.92321 2.59314 1.92325 2.92020 2.92019 2.09670 2.09668 2.91768 2.09840 2.09822 2.91765 2.09825 2.09838 2.92792 2.09425 2.09026 2.92781 2.09433 2.09023 2.87059 2.09396 2.09430 2.87051 2.09433 2.09396 1.74710 1.74700 2.05550 1.96120 2.26626 2.05540 1.96132 2.26613 1.97478 1.90648 1.90882 1.90875 1.90652 1.85465 1.96753 1.90668 1.90733 1.91538 1.90720 1.85639 1.96747 1.90747 1.90658 1.90762 1.91502 1.85636 1.96157 1.91497 1.92346 1.90973 1.89005 1.86119 1.96158 1.91473 1.92375 1.90972 1.89028 1.86091 1.95292 1.90126 1.92799 1.87729 1.93307 1.86834 1.95268 1.92767 1.90149 1.93314 1.87777 1.86816 2.05793 2.18175 2.04350 2.05789 2.18167 2.04362 0.00202 3.12329 0.00380 3.12054 -0.00152 -3.13944 -3.11863 0.02663 -0.00306 -3.14033 -3.11473 0.03119 -3.12869 1.02015 -1.00432 -0.99807 -3.13241 1.12631 1.02503 -1.10931 -3.13378 -3.13065 -1.00569 1.01876 1.02318 -3.13505 -1.11059 -0.99991 1.12505 -3.13368 -3.13287 -1.00388 1.04046 -1.00342 1.12557 -3.11328 1.02587 -3.12832 -1.08399 -3.13305 -1.00424 1.03978 1.02527 -3.12911 -1.08509 -1.00403 1.12478 -3.11439 -3.01784 -0.94453 1.10297 1.13338 -3.07649 -1.02899 -0.88890 1.18442 -3.05126 -3.02470 1.09645 -0.95079 1.12684 -1.03521 -3.08244 -0.89522 -3.05726 1.17869 0.87927 -2.26629 -1.20819 1.92944 3.03878 -0.10678 0.88115 -2.26510 3.04012 -0.10613 -1.20675 1.93018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000070 0.006571 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372606e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 5 32 6 33 14 30 15 31 8 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 1.2835 1.2835 1.4392 1.0148 1.4392 1.0147 1.3722 1.0177 1.3722 1.0178 1.5452 1.5452 1.1095 1.1095 1.5439 1.1104 1.1103 1.5439 1.1104 1.1104 1.5495 1.1082 1.1061 1.5495 1.1083 1.1061 1.5188 1.1081 1.1082 1.5188 1.1082 1.1081 -DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 5 6 3 3 14 4 4 15 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 11 11 11 15 15 28 1 1 5 2 2 6 3 4 5 5 5 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 15 15 15 32 33 14 30 30 15 31 31 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 5 12 12 6 13 13 100.0868 100.0623 117.7545 112.3856 129.8522 117.7565 112.3829 129.8451 113.1508 109.2362 109.3677 109.3632 109.2382 106.2517 112.7358 109.2456 109.2861 109.7438 109.2734 106.3536 112.7313 109.294 109.2395 109.2987 109.723 106.352 112.3826 109.7266 110.2143 109.415 108.2788 106.6488 112.3899 109.7116 110.2283 109.413 108.2932 106.6288 111.891 108.9186 110.4664 107.5568 110.7665 107.0608 111.889 110.4515 108.9388 110.7773 107.5528 107.051 117.887 124.9868 117.126 117.8966 124.9727 117.1306 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 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 32 32 33 33 3 3 30 30 4 4 31 31 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 26 26 27 27 11 11 28 28 29 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 5 5 6 6 14 14 14 14 15 15 15 15 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 14 30 15 31 1 12 1 12 2 13 2 13 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 5 1 5 1 5 2 6 2 6 2 0.0653 179.1555 0.08 178.7849 0.0895 -179.712 -178.8147 1.3838 -0.1608 -180.0218 -178.6009 1.538 -179.2737 58.4328 -57.5519 -57.1926 -179.4861 64.5292 58.7103 -63.5832 -179.5679 -179.3892 -57.6325 58.3513 58.6008 -179.6425 -63.6587 -57.3008 64.4559 -179.5603 -179.5246 -57.5482 59.6053 -57.5117 64.4647 -178.3818 58.7464 -179.2771 -62.1237 -179.5488 -57.5805 59.5479 58.6972 -179.3346 -62.2062 -57.5617 64.4066 -178.465 -172.9577 -54.1825 63.137 64.889 -176.3358 -59.0163 -50.9814 67.7938 -174.8868 -173.3361 62.757 -54.554 64.5262 -59.3807 -176.6917 -51.3274 -175.2343 67.4547 50.563 -129.6512 -69.0159 110.7699 174.2998 -5.9144 50.5116 -129.6383 174.2355 -5.9144 -69.0884 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.387246 0.000000 2.706559 12.324461 0.000000 12.256121 2.702024 13.589999 0.000000 2.312061 11.134074 1.401123 12.464701 0.000000 11.067463 2.310115 12.460916 1.401168 11.290020 0.000000 5.698760 5.708050 6.888968 6.878146 5.659935 5.648900 0.000000 4.610080 7.049696 5.910962 8.259281 4.593955 6.967048 1.530113 0.000000 7.027085 4.625145 8.292332 5.875720 7.003842 4.554997 1.529649 2.526390 0.000000 3.263354 8.206224 4.481524 9.343033 3.246520 8.124191 2.526855 1.531339 3.887172 0.000000 8.179110 3.276508 9.366403 4.463285 8.150660 3.228667 2.525845 3.885960 1.528997 5.052260 0.000000 2.399654 9.539669 3.697591 10.718654 2.407417 9.451089 3.896007 2.542635 5.068936 1.527938 6.385982 0.000000 9.498583 2.419942 10.737460 3.688810 9.471966 2.393215 3.883613 5.050300 2.523909 6.372341 1.526951 7.592809 0.000000 1.229202 10.725280 2.348789 11.834043 1.371227 10.624344 5.058692 3.895766 6.382084 2.531952 7.583626 1.514983 8.888417 0.000000 10.694708 1.228132 11.865294 2.350833 10.656341 1.373982 5.056609 6.374582 3.883868 7.583321 2.531366 8.898692 1.517493 10.114863 0.000000 5.586546 5.928647 7.005257 6.693736 5.890514 5.529479 1.096812 2.159816 2.159333 2.743544 2.743230 4.178349 4.171714 5.157493 5.179001 0.000000 5.948319 5.611684 6.719678 7.043853 5.542554 5.920466 1.096712 2.161443 2.161099 2.764788 2.764635 4.180369 4.172611 5.191186 5.176927 1.765056 0.000000 5.092300 7.124842 6.052374 8.626070 4.669095 7.318375 2.160671 1.096688 2.765350 2.161655 4.188960 2.765714 5.180076 4.192517 6.560176 3.065498 2.500029 0.000000 4.691017 7.363907 6.394983 8.330732 5.102052 6.991736 2.162536 1.096599 2.746954 2.159703 4.163734 2.782476 5.160573 4.175965 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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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85922 0.97500 0.83162 1.20136 1.08956 1.10921 0.38369 0.25367 0.37336 1.13247 0.85922 0.97523 0.83111 1.19482 1.10468 1.10083 0.37714 0.26743 0.36436 1.13250 0.85921 0.96795 0.92964 1.01579 1.39980 0.98088 0.34799 0.51449 0.19556 1.13250 0.85921 0.96782 0.92940 1.01550 1.39786 0.98347 0.34793 0.51374 0.19727 1.15922 0.83110 0.83972 0.68100 0.94956 1.00793 1.11451 0.20696 0.17198 0.37571 1.15923 0.83109 0.84033 0.68114 0.95010 1.00851 1.11138 0.20856 0.17380 0.37389 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0.13847 0.1433 -0.0840 -0.3108 0.3524 -155.7846 -91.3380 -80.2355 -43.6586 -1.5222 -0.3781 -46.6653 17.7814 28.8839 -43.6586 -1.5222 -0.3781 12.0553 -0.2537 -31.3887 -2.0599 -2.9855 -27.4725 2.3225 1.2407 0.6743 32.0806 -15254.5998 -397.2159 -327.7737 -1128.0486 -46.6377 -115.9864 -0.4497 -5.8514 -0.5912 -1990.2624 -1493.1419 -115.3509 -15.1772 0.2156 -49.3890 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 0 200.1072999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.794231 0.000000 2.646377 12.617796 0.000000 12.607412 2.646617 14.675913 0.000000 2.275465 11.466045 1.439159 13.526307 0.000000 11.458271 2.275619 13.527169 1.439160 12.336737 0.000000 5.464563 5.465407 7.364055 7.361027 6.171999 6.170676 0.000000 4.482213 6.881184 6.225442 8.744412 4.934613 7.479034 1.545245 0.000000 6.878562 4.483971 8.747573 6.223366 7.481199 4.933163 1.545246 2.579359 0.000000 3.045488 7.979885 4.816404 9.919498 3.634560 8.728100 2.572071 1.543919 3.956246 0.000000 7.977609 3.044832 9.923365 4.814643 8.730265 3.634376 2.571990 3.956197 1.543900 5.144033 0.000000 2.487885 9.367776 3.791061 11.282783 2.467857 10.032686 3.953087 2.570322 5.149677 1.549499 6.489389 0.000000 9.364498 2.487743 11.286664 3.791039 10.035399 2.467834 3.953062 5.149735 2.570377 6.489447 1.549451 7.720054 0.000000 1.283462 10.507245 2.406955 12.442935 1.372210 11.247064 5.111633 3.915055 6.455819 2.542181 7.682713 1.518825 9.009779 0.000000 10.503924 1.283544 12.448480 2.406950 11.250980 1.372174 5.111705 6.456272 3.915404 7.683071 2.542060 9.010294 1.518764 10.223318 0.000000 5.284977 5.651383 7.455401 7.323550 6.387931 6.189120 1.109541 2.179128 2.180775 2.792156 2.805150 4.239343 4.243851 5.196887 5.263701 0.000000 5.655156 5.288271 7.330826 7.456080 6.192559 6.389492 1.109525 2.180821 2.179144 2.806177 2.792935 4.244443 4.239721 5.266321 5.199102 1.775154 0.000000 5.056704 6.993123 6.396697 8.981990 5.017183 7.705168 2.179912 1.110433 2.811140 2.185191 4.244557 2.798561 5.270391 4.242622 6.614104 3.094655 2.532416 0.000000 4.651693 7.266481 6.551289 8.865067 5.267764 7.531600 2.180376 1.110350 2.804830 2.179049 4.247035 2.800959 5.264973 4.168051 6.657815 2.537450 3.096142 1.777712 0.000000 7.266399 4.657734 8.871884 6.553102 7.536836 5.268064 2.180489 2.805591 1.110362 4.248217 2.179370 5.266052 2.801058 6.659752 4.170766 3.096202 2.537100 2.579722 3.122663 0.000000 6.986422 5.056472 8.980964 6.391370 7.704826 5.013095 2.179827 2.810399 1.110422 4.243455 2.184898 5.269121 2.798718 6.610896 4.241152 2.532773 3.094600 3.141739 2.578097 1.777694 0.000000 3.356744 7.864428 4.755283 9.993360 3.662553 8.888025 2.801781 2.183306 4.249864 1.108204 5.261510 2.184183 6.674107 2.828323 7.746364 3.109943 2.578841 2.549288 3.097117 4.452656 4.782955 0.000000 2.702823 8.132589 4.947399 9.911954 3.981506 8.759048 2.824664 2.187981 4.260522 1.106090 5.285542 2.167826 6.687139 2.700068 7.805178 2.589594 3.160351 3.103894 2.532714 4.796055 4.443160 1.775931 0.000000 7.859845 3.351046 9.993957 4.748710 8.887507 3.660208 2.801717 4.249129 2.183134 5.260563 1.108255 6.672970 2.184154 7.743886 2.825213 2.577684 3.111478 4.783344 4.450557 3.097260 2.548367 5.430871 5.167273 0.000000 8.133424 2.705376 9.919370 4.949754 8.763311 3.984557 2.824324 4.260982 2.188137 5.286231 1.106081 6.688007 2.167967 7.806962 2.702757 3.158270 2.590128 4.445096 4.795458 2.533838 3.103813 5.168958 5.497724 1.775734 0.000000 2.851171 9.619148 4.348567 11.345117 3.109176 10.037769 4.214003 2.760217 5.225175 2.177671 6.637218 1.108111 7.756215 2.133100 9.119171 4.425045 4.753645 3.063450 2.530516 5.387588 5.108309 3.092478 2.541232 6.781574 7.007596 0.000000 3.370139 9.490774 3.983418 11.519807 2.546787 10.259832 4.282346 2.855093 5.328381 2.197682 6.718035 1.108176 7.860625 2.174495 9.175889 4.809396 4.455250 2.631789 3.202556 5.211115 5.525358 2.523440 3.093437 7.070285 6.842607 1.782277 0.000000 9.482475 3.370170 11.517462 3.983461 10.257249 2.547007 4.280223 5.324585 2.851892 6.714694 2.197467 7.856294 1.108200 9.170462 2.174595 4.454483 4.808060 5.521609 5.205904 3.197542 2.628140 7.068252 6.839154 2.525525 3.093603 7.736323 8.059972 0.000000 9.620556 2.851373 11.354239 4.349993 10.045502 3.109034 4.216166 5.229046 2.763480 6.640683 2.177881 7.760419 1.108094 9.123346 2.132982 4.755218 4.425517 5.113373 5.391639 2.533894 3.068919 6.785117 7.010112 3.092776 2.539314 7.820368 7.744958 1.782169 0.000000 3.249400 11.592412 2.054882 13.729130 1.017723 12.524792 6.416356 5.122604 7.625041 4.005533 8.919696 2.776237 10.156559 2.169917 11.398102 6.792399 6.387696 4.980527 5.499997 7.531247 7.884999 3.958602 4.575075 9.196956 8.914558 3.428884 2.419935 10.413633 10.055208 0.000000 11.580248 3.249517 13.724817 2.054875 12.520534 1.017755 6.413252 7.620134 5.119287 8.914728 4.004704 10.150471 2.776186 11.390145 2.169849 6.383385 6.792172 7.882087 7.523150 5.497677 4.974402 9.194727 8.907811 3.956585 4.577198 10.044035 10.413054 2.420031 3.429308 12.727711 0.000000 1.992675 12.426833 1.014758 14.390075 1.900647 13.261964 7.159411 6.111983 8.590258 4.637967 9.705306 3.779843 11.106116 2.266146 12.233962 7.102008 7.177731 6.457199 6.385689 8.840714 8.784285 4.651710 4.542044 9.665885 9.741788 4.265642 4.241123 11.299488 11.271722 2.789570 13.437618 0.000000 12.417980 1.992589 14.392679 1.014682 13.263085 1.900274 7.155994 8.587877 6.110182 9.701905 4.635028 11.103478 3.779381 12.229994 2.265729 7.168712 7.102258 8.787060 8.834836 6.389173 6.452342 9.665684 9.734137 4.642306 4.543340 11.263967 11.303243 4.240651 4.267416 13.444197 2.789225 14.133090 0.000000 2.8696705 0.0973620 0.0970692 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= 173 173 173 173 173 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 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= 8001 NPrTT= 40272 LenC2= 6240 LenP2D= 20201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.41D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -762.643016237306 -762.334049388395 0.308966848911 -762.963729834561 -0.629680446166 -763.044609038501 -0.080879203941 -763.090586284669 -0.045977246168 -763.094508547258 -0.003922262589 -763.094860949934 -0.000352402676 -763.094911821814 -0.000050871879 -763.094916601884 -0.000004780071 -763.095078251638 -0.000161649753 -763.095078198210 0.000000053427 -763.095078326170 -0.000000127960 -763.095078337975 -0.000000011805 -763.095078348088 -0.000000010113 -763.095078348235 -0.000000000147 -763.095078348242 -0.000000000007 -763.095078348 16 7.606205195487e+02 -3.655552126682e+03 1.196927315809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63654658e-02 -3.30573165e-02 -1.22277251e-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 7 7 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 0.020227502 0.038413758 -0.019636579 -0.019021742 -0.037542066 -0.020048629 0.021620760 -0.013112010 0.000957865 -0.021450072 0.013763283 0.001699155 -0.006224859 0.003478633 0.004408518 0.005022910 -0.005187357 0.003742133 0.000257326 0.000951462 0.009618012 0.003151416 -0.000171778 -0.009100517 -0.000670700 -0.000315625 -0.009269863 -0.000510012 0.000463027 0.000862386 0.000146972 -0.001340907 0.002382481 0.001758692 -0.004412897 0.006639760 -0.004624825 -0.000246127 0.005351224 -0.027488869 -0.017339019 0.028801633 0.027663371 0.021508436 0.029038994 -0.000067674 0.005739139 -0.005293754 0.000159254 -0.005865070 -0.004963939 0.000084996 -0.005996499 0.005572444 -0.000342267 0.005854450 0.005039625 -0.000284782 -0.005791267 0.005024988 0.000150236 0.005962457 0.005395565 -0.000982623 -0.006285991 -0.004786088 -0.000144003 0.005825597 -0.003391683 0.000841871 0.006383225 -0.004502519 0.000177137 -0.005602780 -0.003616017 0.000591916 0.004642155 0.001729970 -0.002663698 -0.007324383 0.005374939 0.002342252 0.006739388 0.005188278 0.000144466 -0.004668556 0.001839248 -0.000975491 -0.005739036 0.005416056 0.001158397 0.005279710 0.005852963 0.005120929 0.002107752 -0.027610244 -0.005168785 -0.000171105 -0.027716403 0.038413758 0.011346463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.133800646000 -763.133942325053 -0.000141679053 -763.133940407754 0.000001917299 -763.133944105566 -0.000003697812 -763.134108170433 -0.000164064867 -763.134107650549 0.000000519883 -763.134108320655 -0.000000670106 -763.134108316779 0.000000003876 -763.134108322396 -0.000000005617 -763.134108322507 -0.000000000111 -763.134108322519 -0.000000000012 -763.134108323 11 7.595723838925e+02 -3.622098524268e+03 1.180791058715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 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 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 -18.811917 -18.811913 -18.747310 -18.747300 -14.085187 -14.085187 -10.013397 -10.013386 -9.923973 -9.923961 -9.904209 -9.904188 -9.901047 -9.901035 -9.897865 -1.016898 -1.016883 -0.935890 -0.935853 -0.799617 -0.799582 -0.744981 -0.726797 -0.691089 -0.644777 -0.602328 -0.586305 -0.566190 -0.532706 -0.526451 -0.489998 -0.489203 -0.456875 -0.454519 -0.440748 -0.429214 -0.409570 -0.396929 -0.392173 -0.372262 -0.369925 -0.363681 -0.358985 -0.347335 -0.347219 -0.339477 -0.334381 -0.317055 -0.312067 -0.296647 -0.295508 -0.294145 -0.286822 -0.285844 -0.278798 -0.226311 -0.225612 -0.200473 -0.200397 -0.032319 -0.031488 0.002062 0.002627 0.049536 0.049649 0.073504 0.076361 0.087382 0.096943 0.098719 0.107653 0.110097 0.126886 0.132248 0.133746 0.140565 0.144102 0.152998 0.164552 0.165230 0.179112 0.181113 0.181603 0.197048 0.201813 0.204172 0.216699 0.219124 0.228579 0.236426 0.252820 0.261880 0.274222 0.277120 0.295125 0.297014 0.305860 0.312382 0.320080 0.343636 0.343943 0.356796 0.369553 0.370503 0.377950 0.391926 0.394565 0.412009 0.428967 0.430922 0.436676 0.445695 0.464050 0.466454 0.486948 0.487743 0.507664 0.508380 0.517475 0.522815 0.530520 0.553308 0.554158 0.612810 0.620396 0.620922 0.649968 0.654795 0.666219 0.699237 0.737982 0.764304 0.765933 0.787093 0.805077 0.822126 0.828966 0.838456 0.864472 0.885794 0.890738 0.921045 0.933438 0.954504 0.957614 0.958386 0.970613 0.978789 0.993903 0.995322 1.012974 1.024194 1.051243 1.056695 1.102576 1.136618 1.146099 1.158895 1.159582 1.189488 1.199494 1.245339 1.276296 1.295089 1.331105 1.399503 1.510728 1.604368 1.606717 1.668370 1.670168 22.398512 22.446881 22.523564 22.565376 22.601188 22.631271 22.653028 22.669091 22.678266 31.402907 31.404569 41.442495 41.443969 41.542431 41.542679 29.118732 29.118730 29.118307 29.118310 22.046080 22.046095 15.956799 15.957033 15.956389 15.956400 15.958013 15.958119 15.957899 15.958312 15.958010 2.350206 2.350199 2.704480 2.704307 2.283048 2.285244 1.370829 1.454032 1.509958 1.580981 1.710477 1.699326 1.551365 1.373751 1.154528 1.830534 1.870701 1.469735 1.470461 0.980705 1.011394 1.192255 1.369603 1.223652 1.750061 1.465737 1.739640 2.044398 1.628609 2.144174 1.467411 1.963578 1.298962 1.251891 1.379091 1.770723 1.190650 1.756157 1.026530 1.816719 2.350284 2.338961 2.358955 2.358661 2.233920 2.228085 2.907648 2.904886 1.413024 1.425955 0.925496 1.210906 1.381244 1.726930 1.557980 1.150755 1.203205 1.259477 1.268295 0.973353 1.496077 1.204838 1.437595 1.387060 1.297848 1.189656 1.236112 1.234761 1.274013 1.919551 1.397251 1.406705 1.443387 1.456833 1.596494 1.421679 1.486606 1.251431 1.178605 1.262846 1.573866 1.328994 1.453609 1.682525 1.490293 2.219280 1.841758 2.677457 1.687786 2.260980 2.119905 2.148347 2.013339 2.267612 2.042168 2.233258 2.356778 3.032507 1.862046 2.756934 2.802481 2.336365 2.270722 2.415334 1.988399 1.541221 2.215765 2.268086 2.182723 2.052485 2.063659 2.517233 2.498021 2.252076 2.221871 2.424741 2.679065 2.642363 2.590890 2.548156 2.987501 2.925264 2.882557 2.666581 2.532040 2.788281 2.910495 2.945670 3.072557 2.786718 2.808779 2.813871 2.573071 3.032293 2.855865 2.884611 2.768646 2.691711 2.690457 2.752581 2.655878 2.777381 2.565646 2.588985 2.676953 2.753214 3.124053 2.945343 3.541539 3.267769 2.858644 2.934211 4.628305 4.718084 5.172822 5.156985 57.410046 57.408094 57.413603 57.412543 57.405620 57.392542 57.380795 57.377293 57.371932 80.073236 80.073108 105.850679 105.850549 105.844948 105.844909 7.595723838925D+02 PT2194.200S 2017-05-29T23:24:36.000+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 O O O O N N 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 -0.209171 -0.207292 -0.343793 -0.344703 -0.337677 -0.338024 -0.402785 -0.378887 -0.377900 -0.396193 -0.399859 -0.537301 -0.537927 0.222061 0.220859 0.205733 0.208069 0.200701 0.208398 0.208495 0.201055 0.201533 0.233373 0.204343 0.234222 0.246662 0.197341 0.199174 0.246585 0.322150 0.321701 0.364853 0.364202 0.00000 -14.08519 -10.01340 -10.01339 -9.92397 -9.92396 -9.90421 -9.90419 -9.90105 -9.90104 -9.89786 -1.01690 -1.01688 -0.93589 -0.93585 -0.79962 -0.79958 -0.74498 -0.72680 -0.69109 -0.64478 -0.60233 -0.58630 -0.56619 -0.53271 -0.52645 -0.49000 -0.48920 -0.45688 -0.45452 -0.44075 -0.42921 -0.40957 -0.39693 -0.39217 -0.37226 -0.36993 -0.36368 -0.35898 -0.34734 -0.34722 -0.33948 -0.33438 -0.31705 -0.31207 -0.29665 -0.29551 -0.29414 -0.28682 -0.28584 -0.27880 -0.22631 -0.22561 -0.20047 -0.20040 -0.03232 -0.03149 0.00206 0.00263 0.04954 0.04965 0.07350 0.07636 0.08738 0.09694 0.09872 0.10765 0.11010 0.12689 0.13225 0.13375 0.14056 0.14410 0.15300 0.16455 0.16523 0.17911 0.18111 0.18160 0.19705 0.20181 0.20417 0.21670 0.21912 0.22858 0.23643 0.25282 0.26188 0.27422 0.27712 0.29512 0.29701 0.30586 0.31238 0.32008 0.34364 0.34394 0.35680 0.36955 0.37050 0.37795 0.39193 0.39456 0.41201 0.42897 0.43092 0.43668 0.44570 0.46405 0.46645 0.48695 0.48774 0.50766 0.50838 0.51747 0.52281 0.53052 0.55331 0.55416 0.61281 0.62040 0.62092 0.64997 0.65480 0.66622 0.69924 0.73798 0.76430 0.76593 0.78709 0.80508 0.82213 0.82897 0.83846 0.86447 0.88579 0.89074 0.92105 0.93344 0.95450 0.95761 0.95839 0.97061 0.97879 0.99390 0.99532 1.01297 1.02419 1.05124 1.05669 1.10258 1.13662 1.14610 1.15890 1.15958 1.18949 1.19949 1.24534 1.27630 1.29509 1.33110 1.39950 1.51073 1.60437 1.60672 1.66837 1.67017 22.39851 22.44688 22.52356 22.56538 22.60119 22.63127 22.65303 22.66909 22.67827 31.40291 31.40457 41.44249 41.44397 41.54243 41.54268 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 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85920 0.97016 0.87102 1.24060 1.07587 1.05656 0.46664 0.32924 0.32536 1.13253 0.85920 0.97017 0.87108 1.23991 1.08064 1.05241 0.46613 0.33914 0.31603 1.13255 0.85919 0.96814 0.92787 1.01141 1.19996 1.15701 0.35538 0.38697 0.38061 1.13255 0.85919 0.96815 0.92788 1.01325 1.21464 1.14049 0.35634 0.40058 0.36596 1.15928 0.83105 0.84339 0.70277 0.91123 1.06966 1.06209 0.15496 0.27007 0.32234 1.15928 0.83105 0.84340 0.70273 0.91265 1.07786 1.05248 0.15644 0.27919 0.31174 1.17430 0.81422 0.72329 0.62325 0.85469 0.92006 0.87917 0.04511 0.21419 0.13752 1.17430 0.81422 0.72357 0.62020 0.85917 0.91536 0.87872 0.04698 0.19294 0.14239 1.17430 0.81422 0.72356 0.62022 0.85916 0.91538 0.87870 0.04699 0.19287 0.14240 1.17429 0.81425 0.72443 0.62268 0.83777 0.93670 0.88183 0.03276 0.22465 0.12308 1.17429 0.81425 0.72444 0.62266 0.83777 0.93610 0.88238 0.03288 0.22477 0.12272 1.17426 0.81419 0.72527 0.65311 0.85908 0.93024 0.89079 0.08254 0.21959 0.15388 1.17426 0.81419 0.72526 0.65302 0.85898 0.93133 0.88984 0.08240 0.22253 0.15123 1.17452 0.81406 0.78900 0.23560 0.86709 0.79976 0.81803 0.04859 0.05477 0.11090 1.17452 0.81406 0.78899 0.23566 0.86689 0.79611 0.82188 0.04910 0.06009 0.10497 0.51322 0.28547 0.51323 0.28539 0.51396 0.29402 0.51337 0.29394 0.51336 0.29389 0.51396 0.29413 0.51327 0.28078 0.51047 0.24840 0.51324 0.28092 0.51048 0.24846 0.50702 0.25832 0.51188 0.28439 0.51187 0.28450 0.50704 0.25816 0.48835 0.18035 0.48834 0.18035 0.45886 0.16235 0.45891 0.16234 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 N N 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 -0.327190 -0.327247 -0.379093 -0.379038 -0.326848 -0.326819 -0.385805 -0.367845 -0.367815 -0.372446 -0.372274 -0.502951 -0.503039 0.287682 0.287726 0.201309 0.201375 0.192023 0.192690 0.192744 0.191916 0.205945 0.241130 0.205840 0.241058 0.234662 0.203728 0.203630 0.234799 0.331304 0.331310 0.378791 0.378750 0.00000 5.48603537e-03 -4.59547874e-02 1.87142678e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0139 -0.1168 4.7567 4.7581 -128.2032 -90.1993 -90.6715 -18.2478 -0.3951 -0.0112 -25.1785 12.8254 12.3532 -18.2478 -0.3951 -0.0112 0.3090 -0.4283 8.4741 1.0247 -2.5131 118.9810 -1.1575 1.0960 19.6731 -18.5528 -14664.3783 -290.2686 -353.4935 214.5229 7.0352 172.2873 1.1219 5.0117 1.0923 -2056.3251 -1966.7899 -106.7725 -3.2108 0.2257 71.9163 0 -763.1341083 6.043E-9 1.379E-4 -18.7196058,9.5353398,9.1842659,-13.5668204,-0.2937353,-0.0083529 C01 [X(C9H18N2O4)] 0.005486 -0.0459548 1.8714268 @ -0.000019407 -0.000340461 0.000367679 0.000010535 0.000427056 0.000387586 -0.000014147 -0.000018365 -0.000026918 0.000019511 0.000001084 0.000010064 -0.000016241 0.000024183 0.000121407 0.000027631 0.000078671 0.000094971 -0.000004772 0.000003786 -0.000115315 -0.000009513 0.000013625 0.000088090 0.000010355 -0.000006109 0.000098457 0.000135269 -0.000013511 0.000060608 -0.000148017 0.000013320 0.000020584 -0.000147037 0.000015634 0.000041535 0.000076288 -0.000080900 0.000150208 0.000136985 0.000420590 -0.000534509 -0.000071711 -0.000442979 -0.000639292 0.000002941 -0.000000836 0.000019618 -0.000001394 -0.000009171 0.000028444 0.000003717 0.000000158 -0.000015353 -0.000007662 0.000003996 -0.000024046 0.000004338 0.000002616 -0.000019455 -0.000000377 0.000008032 -0.000019811 -0.000012309 -0.000007788 -0.000021658 -0.000032522 0.000005939 -0.000032545 0.000010999 0.000001176 -0.000016791 0.000026532 -0.000009880 -0.000019674 0.000022184 -0.000041294 -0.000002091 0.000005476 -0.000043925 0.000024383 -0.000013164 0.000043576 0.000014285 0.000042047 0.000046214 0.000029155 -0.000010394 0.000014276 0.000031206 0.000028834 -0.000011699 -0.000001195 -0.000004071 0.000002545 -0.000047670 -0.000050905 -0.000099559 -0.000051957 200.1072999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000065268 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7959.inp" -scrdir="/scratch/" chk=000065268-Freq.chk nprocshared=8 mem=31GB #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 000065268 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 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000663 0.000143 0.086172 0.024356 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.110011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.6009676962 186 432 186 59 59 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 0 200.1072999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.794232 0.000000 2.646377 12.617796 0.000000 12.607412 2.646617 14.675913 0.000000 2.275466 11.466046 1.439159 13.526308 0.000000 11.458272 2.275619 13.527170 1.439159 12.336738 0.000000 5.464563 5.465407 7.364055 7.361027 6.172000 6.170676 0.000000 4.482213 6.881184 6.225441 8.744413 4.934613 7.479035 1.545245 0.000000 6.878561 4.483972 8.747573 6.223366 7.481199 4.933163 1.545245 2.579359 0.000000 3.045488 7.979885 4.816404 9.919498 3.634560 8.728100 2.572072 1.543919 3.956246 0.000000 7.977609 3.044833 9.923364 4.814643 8.730265 3.634377 2.571990 3.956197 1.543900 5.144032 0.000000 2.487885 9.367777 3.791061 11.282784 2.467857 10.032687 3.953088 2.570322 5.149677 1.549499 6.489389 0.000000 9.364498 2.487743 11.286664 3.791039 10.035400 2.467834 3.953062 5.149735 2.570378 6.489448 1.549451 7.720054 0.000000 1.283461 10.507246 2.406954 12.442935 1.372211 11.247065 5.111633 3.915055 6.455818 2.542181 7.682713 1.518826 9.009780 0.000000 10.503924 1.283544 12.448480 2.406950 11.250981 1.372175 5.111705 6.456272 3.915405 7.683071 2.542061 9.010294 1.518764 10.223318 0.000000 5.284976 5.651384 7.455401 7.323551 6.387931 6.189121 1.109541 2.179128 2.180774 2.792156 2.805150 4.239343 4.243852 5.196887 5.263701 0.000000 5.655156 5.288271 7.330826 7.456080 6.192559 6.389492 1.109524 2.180820 2.179143 2.806177 2.792934 4.244444 4.239721 5.266321 5.199102 1.775154 0.000000 5.056704 6.993124 6.396696 8.981991 5.017183 7.705169 2.179913 1.110432 2.811140 2.185190 4.244557 2.798561 5.270391 4.242622 6.614104 3.094654 2.532416 0.000000 4.651693 7.266481 6.551290 8.865067 5.267764 7.531600 2.180376 1.110350 2.804829 2.179049 4.247034 2.800959 5.264972 4.168052 6.657815 2.537449 3.096141 1.777711 0.000000 7.266399 4.657734 8.871884 6.553102 7.536836 5.268065 2.180489 2.805591 1.110362 4.248217 2.179369 5.266052 2.801058 6.659753 4.170766 3.096202 2.537099 2.579723 3.122663 0.000000 6.986422 5.056472 8.980964 6.391370 7.704826 5.013096 2.179827 2.810399 1.110422 4.243455 2.184898 5.269121 2.798718 6.610896 4.241153 2.532773 3.094599 3.141739 2.578097 1.777694 0.000000 3.356744 7.864428 4.755283 9.993360 3.662553 8.888025 2.801780 2.183305 4.249863 1.108204 5.261509 2.184183 6.674106 2.828323 7.746364 3.109942 2.578840 2.549288 3.097116 4.452655 4.782955 0.000000 2.702824 8.132589 4.947399 9.911955 3.981506 8.759048 2.824665 2.187981 4.260522 1.106090 5.285542 2.167826 6.687139 2.700068 7.805178 2.589594 3.160351 3.103894 2.532714 4.796055 4.443160 1.775930 0.000000 7.859845 3.351047 9.993957 4.748711 8.887507 3.660208 2.801716 4.249129 2.183134 5.260563 1.108256 6.672970 2.184154 7.743886 2.825214 2.577683 3.111477 4.783344 4.450556 3.097259 2.548368 5.430870 5.167272 0.000000 8.133425 2.705377 9.919370 4.949754 8.763312 3.984557 2.824324 4.260982 2.188137 5.286231 1.106081 6.688008 2.167967 7.806962 2.702757 3.158270 2.590128 4.445096 4.795457 2.533837 3.103813 5.168957 5.497724 1.775734 0.000000 2.851172 9.619148 4.348567 11.345117 3.109176 10.037769 4.214004 2.760217 5.225174 2.177671 6.637218 1.108111 7.756215 2.133101 9.119171 4.425044 4.753645 3.063450 2.530517 5.387588 5.108309 3.092478 2.541233 6.781573 7.007596 0.000000 3.370139 9.490774 3.983418 11.519807 2.546787 10.259832 4.282346 2.855092 5.328381 2.197682 6.718034 1.108176 7.860625 2.174495 9.175889 4.809395 4.455250 2.631788 3.202555 5.211115 5.525358 2.523440 3.093436 7.070284 6.842607 1.782277 0.000000 9.482475 3.370170 11.517462 3.983461 10.257249 2.547007 4.280223 5.324586 2.851893 6.714694 2.197467 7.856295 1.108200 9.170463 2.174595 4.454483 4.808060 5.521610 5.205904 3.197542 2.628141 7.068252 6.839154 2.525525 3.093603 7.736323 8.059972 0.000000 9.620557 2.851373 11.354239 4.349993 10.045502 3.109035 4.216167 5.229047 2.763481 6.640683 2.177881 7.760419 1.108095 9.123347 2.132982 4.755219 4.425517 5.113374 5.391638 2.533894 3.068920 6.785117 7.010112 3.092777 2.539314 7.820368 7.744958 1.782170 0.000000 3.249400 11.592412 2.054882 13.729131 1.017723 12.524793 6.416357 5.122603 7.625041 4.005533 8.919696 2.776237 10.156560 2.169918 11.398103 6.792399 6.387696 4.980527 5.499997 7.531248 7.884999 3.958602 4.575075 9.196956 8.914559 3.428884 2.419936 10.413634 10.055209 0.000000 11.580247 3.249517 13.724817 2.054875 12.520534 1.017755 6.413251 7.620134 5.119287 8.914728 4.004704 10.150471 2.776186 11.390145 2.169850 6.383385 6.792172 7.882087 7.523149 5.497676 4.974402 9.194726 8.907810 3.956586 4.577198 10.044034 10.413053 2.420031 3.429308 12.727711 0.000000 1.992675 12.426834 1.014757 14.390075 1.900647 13.261965 7.159412 6.111983 8.590258 4.637967 9.705306 3.779843 11.106117 2.266146 12.233962 7.102008 7.177731 6.457199 6.385690 8.840715 8.784285 4.651710 4.542045 9.665885 9.741789 4.265643 4.241123 11.299488 11.271723 2.789569 13.437619 0.000000 12.417980 1.992588 14.392679 1.014683 13.263085 1.900273 7.155993 8.587877 6.110182 9.701904 4.635028 11.103478 3.779381 12.229994 2.265728 7.168711 7.102257 8.787060 8.834835 6.389172 6.452342 9.665684 9.734136 4.642306 4.543339 11.263967 11.303242 4.240651 4.267415 13.444197 2.789225 14.133090 0.000000 C9H18N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,5,6,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,12.1,13.1/rA:33O1O1OONNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s11;s1s5s12;s2s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8696707 0.0973620 0.0970692 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= 8001 NPrTT= 40272 LenC2= 6240 LenP2D= 20201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.41D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -762.718616540100 -762.373363418604 0.345253121496 -762.994073456964 -0.620710038361 -763.097847695977 -0.103774239013 -763.121532085690 -0.023684389713 -763.133284974837 -0.011752889147 -763.133880438985 -0.000595464148 -763.133904814768 -0.000024375783 -763.133908489029 -0.000003674261 -763.134120387070 -0.000211898041 -763.134120084685 0.000000302385 -763.134120518287 -0.000000433602 -763.134120537561 -0.000000019274 -763.134120542170 -0.000000004608 -763.134120542376 -0.000000000207 -763.134120542352 0.000000000024 -763.134120542369 -0.000000000017 -763.134120542 17 7.595723227298e+02 -3.622098392716e+03 1.180790981747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511390. 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= 17391 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= 7.49D-15 1.00D-09 XBig12= 1.83D+02 5.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 4.95D+01 2.07D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.62D-01 5.78D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 8.09D-05 7.94D-04. 51 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 5.71D-09 8.17D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 2.75D-13 7.41D-08. 2 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.82D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.129 0.236 104.249 12.743 0.067 106.293 241.179 0.724 185.403 40.196 0.552 219.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.800S 2017-05-29T23:26:59.000+02:00 -18.81192 -18.81191 -18.74731 -18.74730 -14.08519 -14.08519 -10.01340 -10.01339 -9.92397 -9.92396 -9.90421 -9.90419 -9.90105 -9.90104 -9.89786 -1.01690 -1.01688 -0.93589 -0.93585 -0.79962 -0.79958 -0.74498 -0.72680 -0.69109 -0.64478 -0.60233 -0.58631 -0.56619 -0.53271 -0.52645 -0.49000 -0.48920 -0.45688 -0.45452 -0.44075 -0.42922 -0.40957 -0.39693 -0.39217 -0.37226 -0.36993 -0.36368 -0.35899 -0.34734 -0.34722 -0.33948 -0.33438 -0.31706 -0.31207 -0.29665 -0.29551 -0.29414 -0.28682 -0.28584 -0.27880 -0.22631 -0.22561 -0.20047 -0.20040 -0.03232 -0.03149 0.00206 0.00263 0.04954 0.04965 0.07350 0.07636 0.08738 0.09694 0.09872 0.10765 0.11010 0.12688 0.13225 0.13374 0.14056 0.14410 0.15300 0.16455 0.16523 0.17911 0.18111 0.18160 0.19705 0.20182 0.20417 0.21669 0.21912 0.22858 0.23643 0.25282 0.26188 0.27422 0.27712 0.29512 0.29702 0.30585 0.31240 0.32008 0.34363 0.34394 0.35681 0.36955 0.37049 0.37794 0.39192 0.39456 0.41201 0.42896 0.43093 0.43667 0.44570 0.46405 0.46645 0.48695 0.48774 0.50766 0.50838 0.51747 0.52281 0.53051 0.55331 0.55415 0.61281 0.62039 0.62092 0.64997 0.65479 0.66622 0.69924 0.73798 0.76431 0.76594 0.78709 0.80508 0.82212 0.82896 0.83845 0.86447 0.88580 0.89074 0.92104 0.93343 0.95450 0.95762 0.95839 0.97061 0.97879 0.99390 0.99532 1.01297 1.02419 1.05125 1.05669 1.10258 1.13662 1.14610 1.15890 1.15958 1.18949 1.19949 1.24534 1.27630 1.29508 1.33110 1.39951 1.51073 1.60437 1.60672 1.66837 1.67016 22.39851 22.44688 22.52356 22.56537 22.60119 22.63127 22.65303 22.66909 22.67826 31.40291 31.40457 41.44249 41.44397 41.54243 41.54268 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 N N 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 -0.327182 -0.327244 -0.379091 -0.379040 -0.326873 -0.326809 -0.385811 -0.367880 -0.367818 -0.372421 -0.372261 -0.503015 -0.503053 0.287715 0.287702 0.201316 0.201376 0.192038 0.192698 0.192748 0.191917 0.205943 0.241124 0.205840 0.241049 0.234677 0.203744 0.203638 0.234809 0.331311 0.331312 0.378791 0.378751 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 O O O O N N C C C C C C C C C -0.327182 -0.327244 -0.000300 -0.000289 0.004438 0.004503 0.016881 0.016856 0.016846 0.074646 0.074628 -0.064595 -0.064606 0.287715 0.287702 0.00000 5.73778430e-03 1.87185019e+00 -2.71578778e-02 1.84129018e+02 2.35932789e-01 1.04249380e+02 1.27433643e+01 6.65604348e-02 1.06293041e+02 -3.9831 0.0000 0.0002 0.0008 4.7081 14.8415 25.3844 26.0029 33.7817 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 19.3415 25.3838 33.7295 38.7260 57.1937 89.0734 92.5691 101.6486 133.1737 144.4150 151.1453 170.9886 190.9824 226.2806 251.9161 278.4084 278.6902 362.0464 370.4223 377.9664 397.5447 452.2556 462.0823 508.8055 509.7180 619.9877 627.0319 721.1558 725.5045 727.8331 738.8731 765.2728 819.3267 890.6750 929.6708 936.0993 968.6866 990.1487 990.6133 1009.2544 1022.9479 1050.9587 1074.1310 1080.6897 1080.7339 1094.9497 1106.9617 1191.8300 1208.9741 1213.5599 1232.2854 1255.6562 1263.7127 1285.2498 1285.3740 1294.6775 1298.3486 1301.5187 1323.8837 1345.5325 1358.0360 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