Gaussian 09 GINC-KIMIK2033 CBGUSER 000276792 EM64L-G09RevD.01 21-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 234.14999999999986 0 1 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7160.inp" -scrdir="/scratch/" chk=000276792.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276792 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 14 15 14 9 17 17 18 17 28 29 18 30 31 18 32 33 10 11 14 12 13 12 19 13 20 21 22 16 23 24 25 26 27 1.3822 1.4614 1.2128 1.4085 1.3271 1.4116 1.3351 1.4095 1.0132 1.0107 1.4205 1.0198 1.013 1.3998 1.0277 1.0103 1.4059 1.4074 1.4731 1.4136 1.4161 1.3906 1.0944 1.3882 1.094 1.0885 1.0886 1.5151 1.1049 1.1049 1.0956 1.0972 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 17 17 17 28 18 18 30 18 18 32 10 10 11 3 3 12 8 8 12 8 8 13 9 9 10 9 9 11 1 1 2 1 1 1 16 16 23 15 15 15 25 25 26 3 3 4 4 4 6 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 17 18 28 29 29 30 31 31 32 33 33 11 14 14 12 13 13 12 19 19 13 20 20 10 21 21 11 22 22 2 8 8 16 23 24 23 24 24 25 26 27 26 27 27 4 5 5 6 7 7 117.6616 126.73 125.4833 117.8437 118.1579 114.3276 114.8203 116.8617 112.0178 117.0028 119.4562 113.6379 119.8842 118.3613 121.7543 123.378 116.6824 119.792 120.3369 119.2579 120.4052 120.3148 119.1959 120.489 119.8129 120.1607 119.9886 119.856 119.3611 120.7825 120.9712 110.7372 128.2897 109.8336 108.6318 100.8404 112.5526 113.3001 110.9735 111.5521 111.5336 110.9225 107.9822 107.5442 107.0986 122.0876 126.5214 111.3887 115.7316 128.7244 115.5129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 17 17 9 9 18 18 17 17 28 28 29 29 30 30 31 31 32 32 33 33 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 8 8 19 19 8 8 20 20 1 1 1 23 23 23 24 24 24 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 15 15 15 9 9 17 17 17 17 18 18 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 2 8 16 23 24 12 13 4 5 3 5 6 7 3 4 3 4 4 7 4 7 4 6 4 6 12 19 12 19 13 20 13 20 1 2 1 2 10 21 10 21 11 22 11 22 9 21 9 21 9 22 9 22 25 26 27 25 26 27 25 26 27 -1.7048 178.7525 -78.528 44.9675 161.6572 42.9959 -141.4386 -177.1115 3.4925 9.416 -171.1053 -168.2033 13.9359 167.9396 -11.5108 23.7305 -155.7199 -7.4398 170.7111 -141.6471 36.5038 -16.3754 165.7598 -159.949 22.1863 -0.6943 179.3364 179.4626 -0.5067 0.5708 -179.6301 -179.5916 0.2075 177.0335 -2.467 -2.8064 177.6931 175.421 -2.3443 -0.013 -177.7783 -175.8424 3.9328 -0.1091 179.6661 0.4149 178.1841 -179.6162 -1.8469 -0.1705 -179.9425 -179.967 0.261 -171.4528 -50.6102 68.6809 67.3796 -171.7778 -52.4867 -59.5506 61.292 -179.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 198 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= 9591 NPrTT= 49251 LenC2= 7890 LenP2D= 25336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.39D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00496 0.00742 0.01117 0.01202 0.01440 0.01565 0.01607 0.01625 0.01715 0.01765 0.01867 0.01926 0.01959 0.02032 0.02035 0.02056 0.02092 0.02113 0.02133 0.02145 0.02561 0.03993 0.05058 0.05111 0.05633 0.05695 0.05804 0.06103 0.11648 0.13784 0.14122 0.14851 0.15565 0.15986 0.15992 0.15999 0.16000 0.16001 0.16007 0.16022 0.16030 0.16090 0.16137 0.16654 0.21724 0.21995 0.22800 0.23584 0.24209 0.24438 0.24628 0.24931 0.24993 0.25013 0.25149 0.25373 0.27476 0.30814 0.33123 0.33145 0.33461 0.33979 0.34160 0.34225 0.34304 0.34387 0.34775 0.34959 0.35018 0.37490 0.38766 0.40624 0.41490 0.42207 0.42787 0.43841 0.44024 0.44258 0.44567 0.45231 0.45431 0.45741 0.45801 0.45891 0.46083 0.47234 0.48619 0.51893 0.54738 0.61311 0.87904 1.24979 RFO step: Lambda=-2.18711950D-07. 1 2 3 0.00194437 0.00000205 0.00000000 0.00000300 0.00000264 0.00000264 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.65858 2.81666 2.38127 2.65607 2.54785 2.62199 2.54756 2.61962 1.92165 1.92165 2.61226 1.92130 1.91906 2.58519 2.00519 1.92340 2.68491 2.68789 2.79997 2.71002 2.70114 2.65355 2.07034 2.65182 2.06675 2.07078 2.06941 2.89559 2.08682 2.08310 2.09041 2.08600 2.08403 2.02642 2.17920 2.11445 2.04789 2.11880 2.10816 2.03976 2.14334 2.09995 1.94876 2.14940 2.18497 2.07479 2.06779 2.14055 2.16245 2.06102 2.05705 2.10938 2.06545 2.10831 2.10211 2.07694 2.10413 2.10674 2.08625 2.08906 2.11606 2.05973 2.10736 2.13629 1.95640 2.19048 1.93367 1.89709 1.81114 1.93894 1.95430 1.92410 1.91692 1.93530 1.93033 1.89005 1.88908 1.90108 2.15616 2.16463 1.96156 2.02719 2.16822 2.08776 -0.02667 3.12101 -1.50877 0.62639 2.67407 0.72410 -2.49770 -2.99349 0.19551 0.00969 3.10879 3.12646 -0.02131 3.05451 -0.04435 0.05019 -3.04867 -0.00221 -3.13793 -3.12631 0.02116 0.00435 3.13957 -3.12554 0.00967 -0.01566 3.11603 3.13649 -0.01501 0.01140 -3.13276 -3.14121 -0.00219 3.10942 -0.02586 -0.02120 3.12671 3.07769 -0.01259 0.01613 -3.07414 -3.08674 0.06327 -0.02044 3.12957 0.00172 3.09191 -3.12972 -0.03953 0.00684 3.13978 -3.13214 0.00080 -3.06010 -0.97180 1.13912 1.11252 -3.08237 -0.97145 -1.04728 1.04101 -3.13125 -0.00008 0.00005 -0.00002 0.00004 -0.00006 0.00000 -0.00011 -0.00002 -0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00004 -0.00017 -0.00002 0.00001 0.00005 0.00004 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00008 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00004 0.00001 -0.00004 -0.00005 0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00004 -0.00007 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00008 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00006 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00027 -0.00030 -0.00019 -0.00022 -0.00020 -0.00010 -0.00011 0.00024 0.00013 -0.00052 -0.00043 0.00026 -0.00003 0.00047 0.00037 -0.00085 -0.00095 -0.00029 -0.00002 0.00105 0.00132 -0.00006 -0.00035 0.00084 0.00055 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00020 -0.00039 0.00020 -0.00038 0.00000 0.00007 0.00002 0.00008 0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00011 0.00000 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00012 -0.00010 -0.00013 -0.00009 -0.00008 -0.00011 -0.00010 -0.00008 -0.00011 -0.00016 0.00022 0.00005 0.00010 -0.00013 0.00009 -0.00015 0.00002 0.00000 0.00002 -0.00006 -0.00006 -0.00002 -0.00003 -0.00046 -0.00004 0.00001 0.00009 0.00004 -0.00001 0.00001 0.00005 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00010 0.00011 -0.00001 -0.00014 0.00002 0.00006 -0.00007 0.00003 0.00001 0.00011 0.00004 -0.00016 -0.00007 0.00007 0.00000 0.00013 -0.00016 0.00004 0.00004 -0.00008 0.00004 0.00006 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00005 0.00010 -0.00015 0.00017 -0.00015 -0.00007 0.00001 -0.00002 0.00006 0.00004 -0.00009 0.00009 -0.00016 0.00006 0.00006 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0.00005 0.00004 -0.00008 0.00004 0.00008 -0.00007 -0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00005 0.00002 0.00009 0.00008 -0.00017 0.00014 -0.00015 -0.00005 0.00000 -0.00001 0.00007 0.00010 -0.00009 0.00008 -0.00018 0.00004 0.00004 -0.00018 0.00019 0.00005 0.00017 0.00004 -0.00020 0.00003 -0.00020 0.00217 0.00217 0.00215 0.00033 0.00052 0.00187 0.00031 -0.00066 0.00073 -0.00001 0.00023 0.00076 -0.00064 -0.00005 -0.00145 -0.00034 -0.00057 0.00275 0.00253 -0.00085 -0.00061 0.00093 0.00118 0.00000 -0.00005 0.00004 -0.00001 -0.00009 0.00007 -0.00014 0.00002 -0.00052 -0.00075 -0.00047 -0.00070 0.00011 0.00060 -0.00007 0.00042 -0.00021 -0.00011 -0.00003 0.00007 0.00009 -0.00041 0.00014 -0.00035 0.00011 0.00001 -0.00006 -0.00016 0.00088 0.00067 0.00071 0.00097 0.00076 0.00080 0.00090 0.00069 0.00073 2.65839 2.81687 2.38129 2.65619 2.54773 2.62207 2.54737 2.61957 1.92162 1.92167 2.61215 1.92122 1.91901 2.58514 2.00468 1.92335 2.68493 2.68801 2.80005 2.71002 2.70116 2.65362 2.07036 2.65188 2.06674 2.07079 2.06940 2.89555 2.08681 2.08306 2.09043 2.08605 2.08400 2.02653 2.17933 2.11444 2.04785 2.11882 2.10829 2.03966 2.14336 2.09998 1.94881 2.14945 2.18484 2.07470 2.06787 2.14057 2.16254 2.06090 2.05709 2.10942 2.06537 2.10835 2.10219 2.07687 2.10412 2.10673 2.08623 2.08906 2.11599 2.05978 2.10738 2.13638 1.95647 2.19031 1.93381 1.89694 1.81109 1.93894 1.95429 1.92417 1.91702 1.93521 1.93041 1.88988 1.88912 1.90112 2.15597 2.16482 1.96161 2.02736 2.16826 2.08755 -0.02665 3.12082 -1.50660 0.62856 2.67622 0.72443 -2.49718 -2.99162 0.19583 0.00902 3.10952 3.12645 -0.02108 3.05527 -0.04499 0.05014 -3.05011 -0.00255 -3.13850 -3.12356 0.02368 0.00350 3.13896 -3.12461 0.01085 -0.01566 3.11597 3.13653 -0.01502 0.01130 -3.13269 -3.14136 -0.00217 3.10890 -0.02661 -0.02167 3.12601 3.07780 -0.01199 0.01606 -3.07372 -3.08695 0.06317 -0.02047 3.12965 0.00181 3.09151 -3.12958 -0.03988 0.00695 3.13979 -3.13220 0.00064 -3.05922 -0.97113 1.13983 1.11349 -3.08161 -0.97065 -1.04639 1.04170 -3.13053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000028 0.008890 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.568380e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 14 15 14 9 17 17 18 17 28 29 18 30 31 18 32 33 10 11 14 12 13 12 19 13 20 21 22 16 23 24 25 26 27 1.4069 1.4905 1.2601 1.4055 1.3483 1.3875 1.3481 1.3862 1.0169 1.0169 1.3823 1.0167 1.0155 1.368 1.0611 1.0178 1.4208 1.4224 1.4817 1.4341 1.4294 1.4042 1.0956 1.4033 1.0937 1.0958 1.0951 1.5323 1.1043 1.1023 1.1062 1.1039 1.1028 -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 = -0.0001|-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 = -0.0002|-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 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 14 9 17 17 17 28 18 18 30 18 18 32 10 10 11 3 3 12 8 8 12 8 8 13 9 9 10 9 9 11 1 1 2 1 1 1 16 16 23 15 15 15 25 25 26 3 3 4 4 4 6 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 15 17 18 28 29 29 30 31 31 32 33 33 11 14 14 12 13 13 12 19 19 13 20 20 10 21 21 11 22 22 2 8 8 16 23 24 23 24 24 25 26 27 26 27 27 4 5 5 6 7 7 116.1052 124.8589 121.149 117.3357 121.3984 120.7889 116.8694 122.8044 120.3185 111.6556 123.1513 125.1894 118.8769 118.4758 122.6444 123.8993 118.0878 117.8602 120.8584 118.3418 120.7973 120.4418 119.0 120.558 120.7074 119.5333 119.6943 121.2415 118.0139 120.7429 122.4006 112.0933 125.5051 110.7912 108.6951 103.7709 111.0933 111.9732 110.2429 109.8312 110.8845 110.6 108.2919 108.2364 108.9237 123.5387 124.0242 112.3891 116.1495 124.23 119.6196 -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 = -0.0001|-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 15 15 14 14 14 17 17 9 9 18 18 17 17 28 28 29 29 30 30 31 31 32 32 33 33 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 8 8 19 19 8 8 20 20 1 1 1 23 23 23 24 24 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 14 14 15 15 15 9 9 17 17 17 17 18 18 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 2 8 16 23 24 12 13 4 5 3 5 6 7 3 4 3 4 4 7 4 7 4 6 4 6 12 19 12 19 13 20 13 20 1 2 1 2 10 21 10 21 11 22 11 22 9 21 9 21 9 22 9 22 25 26 27 25 26 27 25 26 -1.5281 178.8208 -86.4463 35.8895 153.2132 41.4879 -143.1077 -171.5142 11.202 0.555 178.1204 179.1328 -1.2208 175.0104 -2.5411 2.8757 -174.6759 -0.1267 -179.7903 -179.1241 1.2122 0.2492 179.884 -179.0805 0.5543 -0.8971 178.5353 179.7076 -0.86 0.653 -179.4939 -179.9783 -0.1253 178.1565 -1.4816 -1.2146 179.1473 176.3384 -0.7213 0.9243 -176.1354 -176.8573 3.6253 -1.1713 179.3113 0.0987 177.1537 -179.3197 -2.2647 0.3922 179.8964 -179.4586 0.0457 -175.3306 -55.68 65.2667 63.7426 -176.6068 -55.6601 -60.0049 59.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 234.14999999999986 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259770 0.000000 6.312761 6.497095 0.000000 8.672932 8.691800 2.396711 0.000000 7.559670 7.176885 2.444186 2.330357 0.000000 10.498999 10.755393 4.277390 2.333876 4.638027 0.000000 8.651756 9.027464 2.888141 2.465787 4.391576 2.385411 0.000000 2.349995 2.419743 4.208504 6.510965 5.303106 8.477874 6.746076 0.000000 4.959735 5.101266 1.408492 3.731474 3.009017 5.685389 4.133792 2.803535 0.000000 3.648856 2.906865 3.736579 5.823830 4.390664 7.928834 6.340579 1.405858 2.426249 0.000000 2.705616 3.661688 3.682535 6.047783 5.237111 7.810242 6.041520 1.407400 2.426828 2.434931 0.000000 4.775263 4.295328 2.484516 4.449270 3.129641 6.577834 5.112809 2.425937 1.413581 1.390625 2.809585 0.000000 4.093589 4.838846 2.404261 4.742696 4.243787 6.435919 4.736169 2.424869 1.416096 2.808639 1.388153 2.448001 0.000000 1.382174 1.212800 5.681443 7.974359 6.653405 9.949172 8.174797 1.473142 4.276236 2.472687 2.516582 3.757329 3.784301 0.000000 1.461404 2.697000 7.769148 10.123576 8.931873 11.959998 10.092333 3.715794 6.406392 4.896459 4.162801 6.124741 5.550102 2.433432 0.000000 2.435933 3.144583 8.376689 10.638296 9.226531 12.583525 10.902895 4.369315 7.011072 5.441800 4.869344 6.673785 6.211535 3.112129 1.515112 0.000000 7.366191 7.309099 1.327081 1.411649 1.409462 3.676696 3.042884 5.162819 2.445548 4.452607 4.807639 3.093147 3.590447 6.613934 8.803753 9.282100 0.000000 9.131926 9.351456 2.897507 1.335074 3.607880 1.420501 1.399811 7.083658 4.299168 6.532192 6.461460 5.192883 5.105304 8.552715 10.591835 11.242376 2.441951 0.000000 4.012554 2.605129 4.638513 6.544531 4.920748 8.701995 7.178964 2.162926 3.423309 1.094449 3.422136 2.161534 3.902943 2.662555 5.038850 5.495162 5.191080 7.320905 0.000000 2.337594 3.944992 4.561945 6.895813 6.217097 8.511047 6.708369 2.163265 3.424261 3.421047 1.093996 3.903436 2.159820 2.732590 3.686816 4.438745 5.725188 7.210117 4.316334 0.000000 5.748376 4.965773 2.745794 4.189427 2.703443 6.370951 5.121673 3.412131 2.174686 2.152187 3.897682 1.088518 3.435818 4.624072 7.041242 7.547097 2.931544 5.042152 2.488797 4.991489 0.000000 4.738516 5.791789 2.601915 4.706790 4.652898 6.094785 4.430649 3.416996 2.168425 3.897132 2.158416 3.430301 1.088598 4.671934 6.152780 6.818674 3.785866 4.868418 4.991476 2.500355 4.330586 0.000000 2.094817 2.478040 8.139990 10.489070 9.260779 12.351343 10.414405 4.004818 6.761484 4.999533 4.689197 6.304058 6.056880 2.610269 1.104901 2.190998 9.160882 10.954826 4.950426 4.377984 7.128803 6.753946 0.000000 1.990936 3.706760 8.125358 10.503882 9.510497 12.198721 10.264237 4.322781 6.826652 5.613467 4.459042 6.738195 5.803749 3.246278 1.104884 2.200147 9.243551 10.858453 5.891529 3.753085 7.714067 6.240866 1.820852 0.000000 3.394580 4.017840 9.463049 11.731809 10.314528 13.663534 11.958360 5.434576 8.097671 6.492423 5.921366 7.748755 7.272513 4.124557 2.171491 1.095573 10.377289 12.323476 6.481162 5.422591 8.606869 7.843589 2.600294 2.562066 0.000000 2.641315 3.731254 8.121580 10.329418 8.963340 12.232727 10.658758 4.412439 6.816552 5.550714 4.662690 6.649591 5.923094 3.423850 2.172483 1.097178 9.004480 10.938662 5.765329 4.138262 7.571077 6.416879 3.102795 2.573285 1.773772 0.000000 2.774721 2.641651 8.244021 10.429312 8.832214 12.487280 10.892982 4.212807 6.861574 5.057053 4.970609 6.334108 6.263388 2.937693 2.167695 1.100919 9.038927 11.137078 4.935695 4.773941 7.104209 6.995727 2.501811 3.110395 1.771852 1.768081 0.000000 8.515112 8.086100 3.309162 2.443459 1.013152 4.537365 4.804112 6.278939 4.004363 5.347754 6.208990 4.118510 5.195881 7.602581 9.871694 10.095641 2.084942 3.775130 5.805605 7.165035 3.602917 5.521333 10.212692 10.464274 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9.083654 9.927261 2.782918 2.078922 6.332026 5.738086 4.459974 3.560787 9.397747 9.252245 10.975511 9.712302 9.937856 4.774106 4.742834 4.120130 3.611815 0.000000 9.199223 9.746385 3.749358 3.323128 5.349823 2.573180 1.010316 7.440186 4.931781 7.159038 6.619632 5.992319 5.333752 8.838569 10.620878 11.482561 3.988710 2.090729 8.033791 7.169483 6.075422 4.867479 10.968948 10.699381 12.516780 11.212769 11.551012 5.724495 6.062035 3.579760 2.526520 1.705722 0.000000 1.4158165 0.1343444 0.1281773 -13.97858 -13.97465 -10.02509 -10.00619 -10.00395 -9.94281 -9.93743 -9.90310 -9.90021 -9.89816 -9.89457 -9.89235 -9.87883 -1.00793 -0.92535 -0.91161 -0.87586 -0.81177 -0.80717 -0.78826 -0.76580 -0.70102 -0.67674 -0.67039 -0.61379 -0.58859 -0.56206 -0.54168 -0.53601 -0.50382 -0.49273 -0.48777 -0.47696 -0.46855 -0.45616 -0.43042 -0.41930 -0.41276 -0.40561 -0.39395 -0.38432 -0.37817 -0.37263 -0.36698 -0.35588 -0.34253 -0.33639 -0.33477 -0.31585 -0.30953 -0.30018 -0.27767 -0.25543 -0.24085 -0.23730 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85935 0.94428 0.88781 1.03911 1.15772 1.25004 0.22925 0.32679 0.46224 1.13242 0.85925 0.96906 0.83762 1.23382 1.13990 1.04482 0.35470 0.28950 0.37806 1.15949 0.83062 0.85268 0.73982 0.93721 1.03929 1.02306 -0.00871 0.32840 0.30040 1.15955 0.83063 0.86544 0.69281 0.96760 0.97673 1.04400 0.09795 0.30415 0.23756 1.15917 0.83123 0.83074 0.74081 1.00020 1.13299 0.99560 0.18319 0.46491 0.26413 1.15922 0.83118 0.83414 0.75475 0.92999 1.19216 0.99020 0.17113 0.54681 0.19200 1.15915 0.83127 0.83028 0.73326 1.02555 1.11757 0.98926 0.25743 0.41678 0.23782 1.17427 0.81390 0.75066 0.45118 0.88899 0.92763 0.82652 -0.05578 -0.21396 0.21709 1.17442 0.81404 0.76890 0.36386 0.85156 0.93972 0.78082 -0.07044 -0.10463 0.20776 1.17438 0.81396 0.75331 0.55984 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7.5881 19.7894 -14.8759 -4.9134 6.4387 -4.5688 7.5881 209.8431 76.7060 -8.2977 -1.3101 -42.7171 -63.3112 35.4717 27.3129 -15.6684 26.4886 -6778.6017 -660.8731 -433.8942 104.1060 -277.5626 -72.1296 -87.8475 -57.0516 -55.3701 -1760.1368 -1465.8558 -180.0185 98.5396 -56.2108 -53.4318 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 0 234.14999999999986 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338162 0.000000 6.429380 6.549050 0.000000 8.780955 8.674093 2.410416 0.000000 7.536685 7.098235 2.414763 2.304787 0.000000 10.584141 10.676148 4.207786 2.317516 4.612888 0.000000 8.527685 8.890724 2.594174 2.400778 4.207694 2.377326 0.000000 2.396387 2.439669 4.268269 6.540946 5.246576 8.455129 6.572562 0.000000 5.073903 5.159505 1.405531 3.717790 2.935883 5.604637 3.861231 2.865302 0.000000 3.706753 2.899686 3.774165 5.794215 4.333269 7.820266 6.191280 1.420795 2.466779 0.000000 2.780226 3.718703 3.727537 6.107413 5.167476 7.840771 5.800078 1.422370 2.468390 2.448203 0.000000 4.853176 4.303199 2.506091 4.400457 3.079317 6.442955 4.947568 2.457042 1.434080 1.404198 2.828288 0.000000 4.183464 4.890571 2.431142 4.804917 4.173763 6.466452 4.444157 2.452533 1.429381 2.819748 1.403281 2.452666 0.000000 1.406859 1.260114 5.749634 8.006335 6.598609 9.931645 8.023327 1.481682 4.346311 2.494289 2.547978 3.794388 3.826138 0.000000 1.490511 2.751841 7.906744 10.244685 8.912708 12.068293 10.007390 3.770281 6.538488 4.948664 4.269873 6.203697 5.673091 2.458916 0.000000 2.488151 3.341493 8.549721 10.794938 9.254039 12.740080 10.793309 4.492048 7.188366 5.583595 5.001668 6.827830 6.358369 3.234903 1.532280 0.000000 7.464939 7.320855 1.348265 1.387498 1.386242 3.612782 2.836019 5.202979 2.441223 4.459390 4.850762 3.086151 3.628124 6.658166 8.915057 9.434465 0.000000 9.204455 9.321042 2.829924 1.348110 3.571688 1.382348 1.368025 7.078072 4.227380 6.483225 6.464244 5.122011 5.096020 8.555854 10.688381 11.361076 2.382780 0.000000 4.049086 2.559805 4.677825 6.494128 4.881309 8.556853 7.068817 2.167224 3.464496 1.095574 3.433308 2.178850 3.915019 2.668911 5.055247 5.627789 5.193959 7.264201 0.000000 2.415911 4.025917 4.603667 6.973656 6.140715 8.581682 6.449511 2.174310 3.460617 3.435967 1.093677 3.921907 2.173908 2.767203 3.819986 4.565800 5.771533 7.226168 4.329149 0.000000 5.825960 4.958672 2.766409 4.099770 2.704506 6.170758 5.014313 3.445675 2.192405 2.167269 3.923095 1.095809 3.448400 4.660872 7.111746 7.706165 2.915400 4.951013 2.508269 5.016598 0.000000 4.835979 5.858742 2.620685 4.808681 4.588269 6.193021 4.082513 3.449696 2.170883 3.914709 2.177039 3.438876 1.095085 4.721192 6.296586 6.965942 3.835080 4.881561 5.010019 2.519109 4.346134 0.000000 2.120439 2.413061 8.231253 10.536607 9.168274 12.377935 10.350984 4.005369 6.844042 4.978267 4.766253 6.314884 6.145602 2.572535 1.104295 2.187527 9.205692 11.004412 4.876125 4.500260 7.120362 6.875917 0.000000 2.054012 3.740404 8.348763 10.734566 9.578242 12.427966 10.266711 4.422330 7.033846 5.699599 4.646879 6.868207 6.018458 3.283803 1.102328 2.197048 9.449217 11.060008 5.919243 3.987597 7.827570 6.493834 1.810238 0.000000 3.442696 4.140125 9.640986 11.893661 10.339250 13.832853 11.864626 5.537499 8.273952 6.599300 6.065593 7.879253 7.435705 4.208038 2.172929 1.106200 10.531770 12.452724 6.559934 5.583138 8.733031 8.024304 2.551210 2.539043 0.000000 2.722355 4.032513 8.405762 10.628927 9.143770 12.535322 10.591620 4.643157 7.107065 5.825538 4.873650 6.938527 6.158541 3.639083 2.184569 1.103866 9.294223 11.169213 6.041291 4.304230 7.877925 6.632151 3.105476 2.551575 1.791285 0.000000 2.793405 2.880915 8.333984 10.477806 8.769874 12.529338 10.711230 4.290017 6.964310 5.168347 5.024972 6.438675 6.322851 3.049936 2.180185 1.102822 9.096682 11.157729 5.069440 4.812563 7.223863 7.043447 2.509795 3.108517 1.789812 1.795645 0.000000 8.502358 7.974987 3.297811 2.412220 1.016892 4.545691 4.663750 6.221233 3.947264 5.258076 6.170914 4.034690 5.170573 7.538990 9.855898 10.133704 2.061644 3.759455 5.708348 7.132188 3.520732 5.523489 10.100317 10.547977 11.211186 10.014331 9.599870 0.000000 6.787093 6.261089 2.682522 3.254595 1.016893 5.571443 4.898325 4.542135 2.689721 3.630555 4.615234 2.566195 3.836569 5.812973 8.112909 8.371319 2.103464 4.449454 4.132839 5.596001 2.326568 4.416890 8.366044 8.835896 9.446296 8.281487 7.837457 1.768269 0.000000 11.129992 11.075937 4.700646 2.454786 4.579110 1.016711 3.276330 8.927273 6.077101 8.186574 8.408143 6.785852 7.051225 10.399638 12.606628 13.204428 3.841609 2.053046 8.851442 9.202074 6.392758 6.857616 12.898386 13.033059 14.303342 13.007764 12.919667 4.289227 5.585055 0.000000 11.119274 11.330135 4.881407 3.262305 5.567004 1.015523 2.630258 9.072766 6.260951 8.517893 8.376854 7.171414 7.001275 10.540437 12.602450 13.340987 4.477811 2.112643 9.286033 9.048992 6.957355 6.626861 12.922386 12.890321 14.424296 13.122983 13.194944 5.550012 6.500419 1.762784 0.000000 7.469677 7.859929 1.710777 2.521208 3.754490 3.279373 1.061098 5.522383 2.856588 5.205470 4.741667 4.019956 3.392656 6.970780 8.950808 9.734937 2.386512 2.017123 6.126665 5.414547 4.235143 3.102414 9.301237 9.226315 10.805537 9.547263 9.657618 4.409819 4.271327 4.066452 3.664450 0.000000 9.095538 9.597017 3.523158 3.326573 5.224118 2.631173 1.017817 7.273524 4.694710 6.991335 6.417080 5.811456 5.101450 8.688146 10.558040 11.413036 3.853828 2.104831 7.883698 6.962184 5.920457 4.612354 10.913155 10.728105 12.465084 11.195079 11.406550 5.652853 5.910733 3.635835 2.476472 1.845712 0.000000 1.4594361 0.1336380 0.1274750 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= 199 199 199 199 199 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= 9591 NPrTT= 49251 LenC2= 7886 LenP2D= 25317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -850.943360528964 -851.076364302890 -0.133003773925 -851.202820293228 -0.126455990338 -850.222399883608 0.980420409619 -851.212755825112 -0.990355941504 -851.323196067484 -0.110440242372 -851.325104958288 -0.001908890803 -851.325366821456 -0.000261863168 -851.325424561213 -0.000057739757 -851.325444971679 -0.000020410467 -851.325527708272 -0.000082736593 -851.325527602531 0.000000105741 -851.325527998237 -0.000000395706 -851.325528050852 -0.000000052615 -851.325528085030 -0.000000034178 -851.325528086247 -0.000000001217 -851.325528086303 -0.000000000056 -851.325528086358 -0.000000000055 -851.325528086306 0.000000000051 -851.325528086 19 8.477764852184e+02 -4.438329484129e+03 1.514243616176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89179319e+00 -7.58934651e-01 -7.65885904e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010207685 -0.018520825 -0.004995831 -0.031335825 0.062625254 0.012220224 0.002617924 -0.001498576 -0.001485240 -0.003475586 0.000264119 -0.000348969 -0.000227395 -0.011888955 -0.005841010 -0.012061809 0.009332596 -0.004036883 -0.005385044 -0.000938006 0.014068504 -0.007478033 0.004613997 0.000687704 0.020104958 -0.004423906 0.002314230 -0.004767935 0.008991484 0.001963023 -0.006822994 -0.011182713 -0.002160574 0.002144485 0.006505938 0.001199995 0.001362072 -0.002047261 -0.001285483 0.028381620 -0.043249234 -0.009126210 -0.001005046 -0.004744023 -0.007995434 -0.004247942 0.003874978 0.008907113 0.012257226 0.003056541 -0.002596595 0.003932377 0.001012085 0.001947973 -0.001607612 0.000088905 -0.000269514 -0.000167482 0.001042917 0.000282570 0.003375094 0.002869637 0.000949099 0.003473447 -0.002129255 -0.000359065 -0.002943761 -0.000716279 0.000482050 -0.007064394 0.002227967 0.000697894 -0.006438593 -0.001412215 -0.001689310 0.002129018 -0.005226881 0.000037072 0.000083886 0.002248709 -0.000756335 0.009769728 0.000369210 -0.001243752 -0.012031425 0.002301507 -0.001102766 -0.005846006 -0.001566504 0.005670690 0.004214173 -0.004434270 -0.010794536 -0.001746745 0.007094606 0.009110718 0.010599933 -0.004541547 -0.004451354 0.062625254 0.010609446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.346002815850 -851.346032795740 -0.000029979890 -851.346032675222 0.000000120518 -851.346032946132 -0.000000270910 -851.346032976358 -0.000000030226 -851.346032990713 -0.000000014355 -851.346032991487 -0.000000000774 -851.346032991490 -0.000000000003 -851.346032991501 -0.000000000011 -851.346032992 9 8.473326777691e+02 -4.434708598588e+03 1.512769568703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.785913 -18.738639 -14.026012 -14.008516 -14.007475 -13.975453 -13.972728 -10.021364 -10.009162 -10.002133 -9.943338 -9.941100 -9.907178 -9.902796 -9.902002 -9.898257 -9.895299 -9.883332 -0.984421 -0.919014 -0.907553 -0.876769 -0.810546 -0.803811 -0.783509 -0.759558 -0.694681 -0.671578 -0.667319 -0.611233 -0.584230 -0.559046 -0.539663 -0.536823 -0.515382 -0.495458 -0.487931 -0.481036 -0.469507 -0.453533 -0.430720 -0.417604 -0.412175 -0.399135 -0.389209 -0.385423 -0.381654 -0.374135 -0.366981 -0.349315 -0.340160 -0.333908 -0.332393 -0.313749 -0.310944 -0.298118 -0.277138 -0.255865 -0.238286 -0.233024 -0.222715 -0.219474 -0.213031 -0.209863 -0.202231 -0.175533 -0.069917 -0.032740 -0.027317 0.023080 0.041091 0.061607 0.067557 0.078015 0.086824 0.097230 0.105568 0.108465 0.114673 0.122373 0.128590 0.146337 0.158498 0.161102 0.166033 0.170456 0.172292 0.179033 0.182082 0.191687 0.196764 0.206496 0.213226 0.217193 0.225789 0.245716 0.256322 0.259837 0.268615 0.271586 0.273781 0.284575 0.291887 0.296185 0.302082 0.306221 0.314948 0.320870 0.331070 0.337584 0.349801 0.354692 0.363327 0.366914 0.370878 0.377276 0.380629 0.388832 0.398798 0.408853 0.409722 0.421697 0.425862 0.428870 0.434775 0.441260 0.454089 0.461019 0.468748 0.476737 0.484254 0.498018 0.501254 0.510324 0.528425 0.535652 0.538472 0.548984 0.566788 0.584956 0.633242 0.636867 0.652770 0.668914 0.673193 0.689848 0.699861 0.717824 0.723979 0.734316 0.749091 0.779305 0.790686 0.811163 0.832661 0.845545 0.863975 0.872557 0.882118 0.900885 0.903180 0.925766 0.936006 0.946193 0.951752 0.955056 0.968232 0.986394 1.017148 1.053184 1.061554 1.068227 1.083481 1.094903 1.099668 1.123520 1.132844 1.158730 1.184324 1.192792 1.230279 1.283302 1.285517 1.307645 1.355940 1.380844 1.414716 1.458655 1.479135 1.508042 1.695561 1.772669 22.293382 22.387341 22.448880 22.500788 22.503161 22.583044 22.597673 22.624032 22.677245 22.731936 22.787772 31.425332 31.471555 31.487390 31.548552 31.586407 41.533681 41.577247 29.115930 29.117279 22.046285 22.045958 22.045397 22.045689 22.046132 15.961014 15.956460 15.960133 15.959734 15.956987 15.953511 15.954500 15.954585 15.954417 15.954394 15.956909 2.473571 1.852778 2.802483 1.898765 1.980548 1.889140 2.048113 1.662891 1.595057 1.637736 1.673922 1.764425 1.704385 1.567204 1.538252 1.514030 1.448678 1.679912 1.401884 1.434447 1.456041 1.586061 1.570218 1.656442 1.410756 1.389449 1.410866 1.253748 1.693567 1.738097 1.197035 1.267257 1.372022 1.490466 1.282026 1.298347 1.414491 1.387953 1.932948 1.515716 2.264566 1.705819 1.231784 1.877411 2.066337 2.198921 1.781916 1.662545 1.840209 1.434947 1.967259 1.968829 1.319075 2.147003 2.157021 1.459324 1.511763 1.272617 1.265846 1.111360 1.174967 1.665563 1.447607 1.322297 1.539697 1.467078 0.974527 1.565815 1.413030 1.638349 1.822266 1.593923 1.451831 1.355101 1.496516 1.881756 1.518820 1.625512 1.308018 1.303732 1.535024 1.442439 1.484656 1.554802 1.099572 1.457556 1.461062 1.284141 1.566425 1.739517 1.418207 1.562327 2.059825 1.788157 1.777995 1.713406 2.219063 1.679735 1.858563 1.751910 2.046856 2.149979 1.977721 2.162949 2.232032 1.865432 1.969360 2.159858 2.579295 2.007360 2.254294 2.186284 2.075413 2.272843 2.354166 2.615702 2.526799 2.165294 2.159984 2.447304 2.659681 2.320902 3.228289 2.419844 2.156679 2.211067 2.328779 2.097124 2.354436 2.326726 2.562910 2.697641 2.581938 2.477092 2.538632 2.712050 2.751873 2.765406 2.741962 2.658922 2.787155 3.102120 2.746179 2.796037 2.841566 3.069044 2.940596 2.896733 3.023070 2.914852 2.840846 2.919140 2.765236 2.930422 2.879897 2.614308 2.593761 2.731323 2.834855 2.621277 2.598193 2.648999 2.818339 2.775270 3.009760 3.393310 3.460710 3.106404 3.726766 3.668547 3.061879 4.021984 5.038669 5.366479 57.409447 57.397624 57.396682 57.409376 57.406600 57.407106 57.401069 57.380744 57.391436 57.399170 57.381278 80.072146 80.073037 80.074850 80.072673 80.069801 105.848831 105.840125 8.473326777691D+02 PT3293.300S 2018-03-21T06:36:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.288906 -0.239138 -0.202259 -0.176424 -0.602965 -0.601593 -0.598366 0.219498 0.273986 -0.363667 -0.322346 -0.380122 -0.392618 0.181204 -0.255669 -0.689367 0.091133 0.196941 0.263776 0.271279 0.274951 0.254431 0.224989 0.213893 0.218421 0.226690 0.258740 0.323116 0.320354 0.324508 0.292591 0.377352 0.305588 0.00000 -13.97545 -13.97273 -10.02136 -10.00916 -10.00213 -9.94334 -9.94110 -9.90718 -9.90280 -9.90200 -9.89826 -9.89530 -9.88333 -0.98442 -0.91901 -0.90755 -0.87677 -0.81055 -0.80381 -0.78351 -0.75956 -0.69468 -0.67158 -0.66732 -0.61123 -0.58423 -0.55905 -0.53966 -0.53682 -0.51538 -0.49546 -0.48793 -0.48104 -0.46951 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0.00858 0.04960 -0.09868 0.00373 -0.05779 -0.07067 0.14493 0.00270 -0.01181 0.04970 0.02952 -0.04993 0.08915 0.10850 -0.08477 -0.04024 -0.28399 0.15545 0.04380 0.20745 -0.11174 -0.81183 0.66540 0.87362 0.32648 1.36977 0.80466 -0.33207 0.00850 0.38131 0.63801 -0.05283 0.86932 0.25423 -0.02863 -0.02706 -1.61467 -0.85246 0.27499 0.04701 -0.14961 0.06410 -0.09737 -0.10744 -0.00066 0.06138 -0.00270 0.04481 0.14817 0.58196 -0.56775 -0.40138 -0.31000 0.03903 -0.02414 0.04410 -0.53912 -0.73701 -0.28623 0.55440 0.25143 -0.17471 -0.28332 0.02362 0.00036 -0.00694 -0.00122 0.01509 0.00919 0.00631 0.00500 -0.01110 -0.00108 0.00385 -0.00796 0.00207 -0.02074 -0.02145 -0.00240 -0.00914 -0.01247 0.00100 0.00109 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85929 0.94847 0.90327 1.02047 1.14516 1.24898 0.23092 0.34078 0.46421 1.13252 0.85918 0.97264 0.85907 1.24181 1.09589 1.04106 0.38884 0.29098 0.39139 1.15945 0.83069 0.84280 0.76574 0.93491 1.04618 1.03038 0.04379 0.35336 0.31090 1.15953 0.83063 0.86546 0.69522 0.95814 1.01179 1.02720 0.08724 0.32243 0.24110 1.15908 0.83134 0.82254 0.72848 0.99987 1.14559 1.00637 0.20407 0.46402 0.27174 1.15905 0.83139 0.82111 0.71921 0.94810 1.15302 1.05769 0.17927 0.45381 0.30151 1.15912 0.83127 0.82680 0.73418 1.03896 1.09521 1.00862 0.27682 0.40967 0.25361 1.17430 0.81394 0.74950 0.46646 0.88045 0.91973 0.82441 -0.06986 -0.20344 0.21738 1.17445 0.81407 0.76791 0.37179 0.85205 0.92950 0.77525 -0.06201 -0.12323 0.19770 1.17441 0.81398 0.75402 0.56772 0.92626 0.93618 0.73927 0.07527 0.14730 0.21912 1.17441 0.81399 0.75437 0.56154 0.93249 0.92750 0.74345 0.05831 0.13264 0.22708 1.17434 0.81407 0.74597 0.54578 0.92200 0.91044 0.79513 0.07278 0.14219 0.27498 1.17437 0.81404 0.74990 0.55014 0.91961 0.91493 0.78312 0.06491 0.17279 0.24665 1.17462 0.81384 0.80316 0.24475 0.91371 0.79694 0.73630 0.06762 0.09760 0.17261 1.17444 0.81420 0.75024 0.60118 0.66194 0.98647 0.92540 0.04935 0.17313 0.12138 1.17424 0.81439 0.72819 0.67223 0.90941 0.93345 0.87293 0.19369 0.23160 0.13680 1.17447 0.81440 0.78291 0.22507 0.88434 0.79370 0.84023 0.04945 0.14721 0.10351 1.17448 0.81450 0.78679 0.17669 0.85396 0.80648 0.85216 -0.00273 0.15442 0.13596 0.51114 0.22397 0.51268 0.22135 0.51474 0.21757 0.51411 0.24255 0.51005 0.25697 0.51652 0.26636 0.50761 0.27983 0.50891 0.26687 0.50835 0.24093 0.48790 0.18132 0.48965 0.16727 0.48595 0.17313 0.49396 0.19586 0.44070 0.12995 0.49512 0.21132 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293950 -0.273372 -0.318212 -0.198728 -0.633081 -0.624148 -0.634267 0.227132 0.302519 -0.353539 -0.325783 -0.397679 -0.390465 0.178862 -0.257729 -0.666933 0.184709 0.247290 0.264891 0.265972 0.267684 0.243341 0.232983 0.217115 0.212564 0.224212 0.250725 0.330778 0.343072 0.340924 0.310189 0.429355 0.293568 0.00000 2.15644860e+00 -8.66011446e-01 -1.88662938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4811 -2.2012 -0.4795 5.9261 -64.0043 -104.2034 -98.3504 3.3162 -6.4860 8.5690 24.8484 -15.3507 -9.4977 3.3162 -6.4860 8.5690 233.5322 74.8142 -13.1268 12.6850 -71.6300 -80.7122 28.6241 30.2114 -14.0260 31.0991 -6384.1732 -655.4360 -426.3903 -117.6080 -378.1377 -111.2500 -85.3080 -94.4661 -56.6828 -1695.3983 -1496.6407 -173.9037 135.3535 -59.6782 -52.5114 0 -851.346033 5.914E-9 4.079E-5 18.4741934,-11.4128948,-7.0612987,2.46551,-4.8222036,6.3708312 C01 [X(C11H15N5O2)] 2.1564486 -0.8660114 -0.1886629 @ 0.000085714 0.000084418 -0.000004465 0.000030978 -0.000007431 0.000020954 0.000096900 0.000006063 0.000026804 0.000045717 -0.000028860 -0.000104750 0.000027418 -0.000007911 0.000002720 -0.000013191 -0.000037535 -0.000008105 -0.000121194 0.000045611 0.000025810 -0.000026065 0.000050423 0.000014921 -0.000043324 0.000064510 -0.000037446 -0.000008132 -0.000005119 -0.000006801 0.000014113 -0.000024360 0.000012849 0.000028815 -0.000010408 0.000035848 0.000049702 -0.000042037 -0.000015665 -0.000105788 -0.000070623 -0.000037559 -0.000060813 -0.000034519 0.000013891 0.000007226 0.000050440 -0.000029931 -0.000068609 -0.000076917 0.000054297 -0.000018547 0.000089504 0.000055593 -0.000010013 0.000002605 0.000006059 -0.000002878 0.000006557 -0.000004921 0.000005091 0.000006354 -0.000014854 -0.000004342 0.000004488 -0.000000546 0.000015437 0.000005442 -0.000000505 -0.000001175 0.000005112 0.000009670 -0.000004711 -0.000017551 0.000011621 -0.000000761 -0.000015559 0.000003883 -0.000006070 -0.000004136 0.000003451 -0.000000464 -0.000007238 -0.000011670 -0.000014552 0.000011074 -0.000013681 -0.000028097 -0.000015652 -0.000021872 -0.000009586 0.000015366 0.000007700 0.000164654 -0.000052936 0.000001659 -0.000023453 0.000010828 0.000005039 234.14999999999986 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000276792 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14999999999986 0 1 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2385.inp" -scrdir="/scratch/" chk=000276792-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276792 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000178 0.000050 0.030803 0.010710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.572677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.2603008380 210 492 210 66 66 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 0 234.14999999999986 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338162 0.000000 6.429380 6.549050 0.000000 8.780955 8.674094 2.410417 0.000000 7.536684 7.098235 2.414763 2.304788 0.000000 10.584141 10.676148 4.207786 2.317515 4.612888 0.000000 8.527685 8.890725 2.594174 2.400778 4.207694 2.377325 0.000000 2.396388 2.439670 4.268269 6.540946 5.246575 8.455129 6.572562 0.000000 5.073903 5.159506 1.405530 3.717790 2.935882 5.604637 3.861231 2.865301 0.000000 3.706754 2.899686 3.774164 5.794215 4.333268 7.820265 6.191280 1.420795 2.466780 0.000000 2.780226 3.718703 3.727537 6.107414 5.167476 7.840771 5.800078 1.422370 2.468390 2.448203 0.000000 4.853176 4.303200 2.506091 4.400457 3.079317 6.442955 4.947568 2.457042 1.434081 1.404198 2.828288 0.000000 4.183463 4.890571 2.431142 4.804917 4.173762 6.466452 4.444157 2.452533 1.429381 2.819748 1.403281 2.452666 0.000000 1.406859 1.260114 5.749634 8.006336 6.598609 9.931644 8.023327 1.481683 4.346311 2.494289 2.547977 3.794389 3.826138 0.000000 1.490512 2.751841 7.906744 10.244686 8.912708 12.068293 10.007391 3.770281 6.538488 4.948665 4.269874 6.203698 5.673092 2.458916 0.000000 2.488151 3.341493 8.549720 10.794938 9.254038 12.740079 10.793309 4.492048 7.188365 5.583595 5.001667 6.827831 6.358369 3.234903 1.532280 0.000000 7.464939 7.320856 1.348265 1.387498 1.386242 3.612781 2.836019 5.202979 2.441223 4.459390 4.850762 3.086151 3.628124 6.658166 8.915057 9.434465 0.000000 9.204456 9.321043 2.829924 1.348111 3.571689 1.382347 1.368025 7.078072 4.227380 6.483225 6.464245 5.122012 5.096020 8.555854 10.688382 11.361076 2.382780 0.000000 4.049087 2.559805 4.677825 6.494128 4.881308 8.556853 7.068817 2.167224 3.464496 1.095575 3.433308 2.178850 3.915019 2.668911 5.055248 5.627789 5.193959 7.264202 0.000000 2.415911 4.025916 4.603667 6.973656 6.140714 8.581682 6.449511 2.174310 3.460617 3.435967 1.093677 3.921907 2.173908 2.767203 3.819987 4.565800 5.771533 7.226168 4.329149 0.000000 5.825960 4.958673 2.766409 4.099770 2.704505 6.170758 5.014312 3.445674 2.192405 2.167269 3.923095 1.095808 3.448400 4.660872 7.111747 7.706165 2.915399 4.951013 2.508270 5.016598 0.000000 4.835979 5.858742 2.620685 4.808681 4.588268 6.193021 4.082513 3.449696 2.170882 3.914709 2.177039 3.438875 1.095085 4.721192 6.296587 6.965942 3.835079 4.881561 5.010019 2.519109 4.346133 0.000000 2.120439 2.413061 8.231253 10.536608 9.168273 12.377935 10.350984 4.005369 6.844042 4.978268 4.766253 6.314884 6.145602 2.572535 1.104295 2.187527 9.205692 11.004413 4.876126 4.500260 7.120363 6.875917 0.000000 2.054012 3.740404 8.348763 10.734567 9.578241 12.427966 10.266711 4.422330 7.033846 5.699599 4.646879 6.868208 6.018458 3.283803 1.102329 2.197049 9.449218 11.060009 5.919244 3.987597 7.827571 6.493834 1.810238 0.000000 3.442696 4.140124 9.640986 11.893661 10.339249 13.832852 11.864626 5.537499 8.273952 6.599301 6.065593 7.879253 7.435705 4.208038 2.172928 1.106200 10.531770 12.452724 6.559934 5.583138 8.733031 8.024304 2.551209 2.539042 0.000000 2.722355 4.032513 8.405762 10.628928 9.143770 12.535323 10.591621 4.643158 7.107066 5.825539 4.873651 6.938528 6.158542 3.639084 2.184569 1.103865 9.294224 11.169214 6.041292 4.304230 7.877926 6.632152 3.105476 2.551575 1.791284 0.000000 2.793405 2.880915 8.333984 10.477806 8.769873 12.529337 10.711229 4.290018 6.964310 5.168348 5.024972 6.438676 6.322851 3.049936 2.180185 1.102822 9.096682 11.157730 5.069440 4.812563 7.223864 7.043447 2.509796 3.108518 1.789812 1.795645 0.000000 8.502358 7.974988 3.297811 2.412220 1.016892 4.545691 4.663751 6.221233 3.947263 5.258076 6.170914 4.034690 5.170572 7.538990 9.855898 10.133703 2.061644 3.759456 5.708348 7.132187 3.520732 5.523489 10.100317 10.547977 11.211185 10.014331 9.599869 0.000000 6.787093 6.261089 2.682522 3.254595 1.016892 5.571443 4.898325 4.542135 2.689720 3.630554 4.615234 2.566195 3.836568 5.812973 8.112909 8.371319 2.103464 4.449454 4.132839 5.596001 2.326567 4.416890 8.366044 8.835896 9.446296 8.281488 7.837457 1.768268 0.000000 11.129992 11.075937 4.700646 2.454786 4.579111 1.016711 3.276331 8.927273 6.077102 8.186574 8.408143 6.785852 7.051225 10.399639 12.606629 13.204428 3.841609 2.053046 8.851442 9.202074 6.392758 6.857616 12.898386 13.033060 14.303342 13.007765 12.919667 4.289227 5.585055 0.000000 11.119274 11.330135 4.881407 3.262305 5.567004 1.015523 2.630258 9.072766 6.260951 8.517892 8.376855 7.171414 7.001275 10.540437 12.602450 13.340986 4.477811 2.112642 9.286033 9.048992 6.957354 6.626861 12.922386 12.890321 14.424295 13.122984 13.194944 5.550012 6.500419 1.762784 0.000000 7.469676 7.859929 1.710777 2.521208 3.754489 3.279373 1.061099 5.522382 2.856587 5.205469 4.741666 4.019955 3.392655 6.970780 8.950808 9.734936 2.386511 2.017124 6.126665 5.414547 4.235142 3.102413 9.301237 9.226314 10.805536 9.547263 9.657617 4.409818 4.271327 4.066453 3.664450 0.000000 9.095538 9.597018 3.523159 3.326573 5.224118 2.631173 1.017817 7.273524 4.694710 6.991335 6.417080 5.811456 5.101450 8.688146 10.558041 11.413036 3.853828 2.104832 7.883699 6.962184 5.920457 4.612354 10.913155 10.728105 12.465084 11.195080 11.406550 5.652854 5.910734 3.635835 2.476472 1.845713 0.000000 C11H15N5O2 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 0 234.14999999999986 AuxInfo=1/0/N:16,15,10,11,12,13,8,9,14,18,17,6,7,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1/rA:33OO1N2N2NNNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s3;s8;s8;s9s10;s9s11;s1s2s8;s1;s15;s3s4s5;s4s6s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4594361 0.1336380 0.1274750 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= 9591 NPrTT= 49251 LenC2= 7886 LenP2D= 25317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -850.975872429710 -851.099525985942 -0.123653556232 -851.173664209773 -0.074138223831 -850.485798388326 0.687865821447 -851.282599392406 -0.796801004081 -851.328793550303 -0.046194157896 -851.345438389879 -0.016644839576 -851.345970592149 -0.000532202270 -851.346042282788 -0.000071690639 -851.346068694004 -0.000026411215 -851.346025694092 0.000042999911 -851.346025027059 0.000000667033 -851.346026012405 -0.000000985346 -851.346026021610 -0.000000009206 -851.346026063457 -0.000000041846 -851.346026064863 -0.000000001407 -851.346026065083 -0.000000000219 -851.346026065080 0.000000000003 -851.346026065 18 8.473326634460e+02 -4.434708395789e+03 1.512769405440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139807. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 9.12D+02 2.58D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.68D+02 2.12D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 5.37D-01 7.92D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 2.69D-04 1.17D-03. 76 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.15D-08 2.39D-05. 9 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 3.19D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 7.79D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.849 -4.399 154.206 3.207 -2.637 94.106 572.506 -13.983 330.967 21.988 -20.050 156.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.500S 2018-03-21T06:44:05.000+01:00 -18.78592 -18.73864 -14.02601 -14.00852 -14.00748 -13.97546 -13.97273 -10.02136 -10.00917 -10.00214 -9.94334 -9.94110 -9.90718 -9.90280 -9.90201 -9.89826 -9.89530 -9.88333 -0.98442 -0.91902 -0.90755 -0.87677 -0.81055 -0.80381 -0.78351 -0.75956 -0.69468 -0.67158 -0.66732 -0.61124 -0.58423 -0.55905 -0.53966 -0.53682 -0.51538 -0.49546 -0.48793 -0.48104 -0.46951 -0.45353 -0.43072 -0.41761 -0.41218 -0.39914 -0.38921 -0.38542 -0.38165 -0.37413 -0.36698 -0.34931 -0.34016 -0.33391 -0.33239 -0.31375 -0.31094 -0.29812 -0.27714 -0.25587 -0.23829 -0.23303 -0.22272 -0.21948 -0.21303 -0.20986 -0.20223 -0.17554 -0.06992 -0.03274 -0.02732 0.02308 0.04108 0.06161 0.06756 0.07801 0.08682 0.09723 0.10557 0.10847 0.11467 0.12237 0.12859 0.14632 0.15850 0.16110 0.16602 0.17045 0.17229 0.17903 0.18207 0.19168 0.19676 0.20650 0.21322 0.21719 0.22578 0.24572 0.25632 0.25983 0.26861 0.27157 0.27376 0.28457 0.29182 0.29617 0.30207 0.30621 0.31494 0.32087 0.33106 0.33757 0.34980 0.35468 0.36333 0.36691 0.37087 0.37726 0.38062 0.38883 0.39877 0.40885 0.40972 0.42169 0.42586 0.42887 0.43477 0.44127 0.45409 0.46102 0.46874 0.47675 0.48424 0.49802 0.50124 0.51034 0.52845 0.53565 0.53846 0.54900 0.56680 0.58496 0.63324 0.63686 0.65276 0.66894 0.67320 0.68984 0.69986 0.71781 0.72398 0.73431 0.74910 0.77931 0.79069 0.81116 0.83267 0.84554 0.86398 0.87257 0.88212 0.90089 0.90317 0.92578 0.93601 0.94620 0.95175 0.95506 0.96823 0.98640 1.01715 1.05319 1.06155 1.06820 1.08345 1.09490 1.09967 1.12352 1.13285 1.15872 1.18431 1.19279 1.23029 1.28331 1.28549 1.30761 1.35590 1.38082 1.41469 1.45862 1.47914 1.50805 1.69557 1.77267 22.29338 22.38734 22.44888 22.50078 22.50316 22.58305 22.59767 22.62404 22.67724 22.73194 22.78777 31.42533 31.47155 31.48739 31.54855 31.58640 41.53368 41.57724 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293921 -0.273358 -0.318141 -0.198684 -0.633061 -0.624126 -0.634272 0.226979 0.302568 -0.353386 -0.325770 -0.397695 -0.390478 0.178782 -0.257673 -0.666929 0.184561 0.247308 0.264840 0.265968 0.267697 0.243345 0.232979 0.217091 0.212561 0.224211 0.250727 0.330777 0.343076 0.340924 0.310186 0.429334 0.293578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N N C C C C C C C C C C C -0.293921 -0.273358 -0.318141 -0.198684 0.040792 0.026984 0.088641 0.226979 0.302568 -0.088545 -0.059802 -0.129998 -0.147132 0.178782 0.192397 0.020569 0.184561 0.247308 0.00000 2.12747287e+00 -8.81920019e-01 3.64520703e-01 3.48848885e+02 -4.39903725e+00 1.54206282e+02 3.20652688e+00 -2.63674309e+00 9.41059277e+01 -3.4361 0.0007 0.0008 0.0011 2.7001 7.7071 28.8569 31.0040 54.6833 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 28.7700 30.9940 54.6824 63.1720 65.9460 90.4825 106.9864 135.4593 148.7626 174.6358 196.2929 220.7942 271.0448 290.4022 307.7741 316.9156 357.5227 376.0211 412.2085 423.9937 427.5736 459.7128 474.5244 478.9029 503.3159 531.7183 535.5860 540.7880 601.1527 629.2328 679.3815 684.8963 695.3491 709.6957 741.2639 756.8022 804.1050 816.3488 843.1308 850.5696 868.8094 879.1866 957.0689 983.5419 992.1242 994.1399 997.6062 1009.5362 1034.1509 1055.2339 1083.5577 1095.8320 1111.5072 1153.4253 1169.0874 1176.7503 1251.4936 1274.5806 1280.1273 1294.4225 1351.9262 1358.0240 1388.2506 1409.7188 1431.8018 1448.7426 1454.5223 1461.8853 1484.2264 1492.8380 1517.8845 1533.7015 1550.1679 1595.1435 1601.8846 1611.0892 1616.0555 1651.3090 2892.9090 2990.4063 3025.7263 3085.1720 3089.2484 3115.0284 3132.1157 3144.9133 3155.8263 3174.6239 3544.0943 3560.2724 3602.3193 3700.1323 3715.5065 4.6478 4.0105 3.3711 5.7624 4.0801 4.8595 4.1914 5.7760 3.3940 5.9638 3.2991 1.3984 1.1500 4.4008 4.0355 3.1692 4.7339 3.9562 2.7714 3.8897 3.4147 1.2147 1.2835 3.4012 2.3375 1.1661 3.1764 1.2497 5.5775 6.9516 5.3328 6.5219 4.8072 8.0336 3.6041 4.2557 3.1117 1.6515 3.3081 1.2919 1.7601 4.0942 1.0889 1.3384 1.5775 2.4030 2.6594 2.5145 1.8655 4.6487 1.7347 2.1396 1.3482 1.6537 1.8338 1.1923 3.1157 4.0563 1.1165 1.3154 4.1962 1.3141 1.2345 3.0889 4.1202 2.2728 1.1076 1.0445 1.0598 2.5433 3.2591 3.5823 6.5494 1.5195 2.1798 3.1653 4.0727 2.4022 1.0761 1.0360 1.0589 1.0979 1.1033 1.1054 1.0876 1.0888 1.0960 1.0959 1.0440 1.0451 1.0833 1.1054 1.1052 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