Gaussian 09 GINC-KIMIK2031 CBGUSER 000284999 EM64L-G09RevD.01 29-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 206.13659999999993 0 1 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3294.inp" -scrdir="/scratch/" chk=000284999.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 000284999 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 16 16 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 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 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 (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 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 5 5 4 8 11 27 14 7 8 17 18 9 19 20 10 21 22 23 24 25 26 12 13 15 28 16 29 15 16 30 31 1.2239 1.2231 1.3765 1.3058 1.4017 1.0222 1.4609 1.5368 1.5107 1.1091 1.1136 1.5254 1.1076 1.109 1.4982 1.0954 1.0968 1.0973 1.0991 1.0995 1.1001 1.4219 1.4189 1.3858 1.0867 1.3826 1.0924 1.408 1.4121 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 11 1 1 2 7 7 7 8 8 17 6 6 6 9 9 19 3 3 6 7 7 7 21 21 22 8 8 8 24 24 25 4 4 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 27 27 2 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 121.3706 118.5385 121.9459 119.5134 124.0701 117.8871 118.0428 111.9625 110.276 109.4099 109.02 110.5153 105.456 112.3434 110.209 108.7956 109.8551 109.6261 105.7942 115.5566 126.8742 117.5686 111.4204 111.6658 111.6238 107.5087 107.6626 106.7084 111.9167 111.7167 112.1434 108.2695 106.2784 106.1748 117.0978 122.7477 120.1545 119.5726 120.7507 119.6767 119.7164 119.578 120.7056 119.7361 119.742 120.5218 120.0269 120.7286 119.2446 120.0078 120.8793 119.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 3 3 27 27 1 1 2 2 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 3 3 3 6 6 6 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 5 5 16 16 5 5 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 4 8 8 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 27 6 10 12 13 12 13 15 16 15 16 9 19 20 9 19 20 9 19 20 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 -179.389 1.1523 179.9152 0.2094 -179.7477 0.2999 -0.2754 179.7721 -0.0121 179.991 179.9794 -0.0175 -71.4377 51.4231 166.9959 166.9887 -70.1505 45.4223 51.4328 174.2935 -70.1336 110.0159 -70.2496 -127.691 52.0435 -12.2257 167.5088 177.7116 -62.0508 57.3064 54.6519 174.8895 -65.7534 -61.1974 59.0402 178.3974 58.7594 -62.8394 178.0952 -120.9412 117.46 -1.6054 -179.9272 0.0598 0.0266 -179.9864 179.9259 -0.0869 -0.0251 179.9621 -0.0164 179.9884 179.9964 0.0013 0.0136 -179.9903 -179.9735 0.0226 -179.992 0.0033 0.0049 -179.9998 179.9934 -0.0027 -0.0035 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 40851 LenC2= 6908 LenP2D= 22614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00381 0.00621 0.00715 0.00886 0.01313 0.01612 0.01637 0.01659 0.01667 0.01785 0.01875 0.02006 0.02010 0.02088 0.02109 0.02158 0.02174 0.03260 0.03524 0.04121 0.04818 0.05366 0.05517 0.05578 0.07064 0.07239 0.08396 0.09380 0.09723 0.12260 0.12834 0.15525 0.15650 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16025 0.16060 0.16147 0.20262 0.21426 0.21985 0.22011 0.22143 0.23113 0.24176 0.24997 0.25000 0.25002 0.25265 0.25618 0.29103 0.29529 0.29761 0.30532 0.32034 0.32417 0.32671 0.32811 0.32836 0.32947 0.33681 0.33764 0.33839 0.34020 0.34057 0.34068 0.34129 0.34413 0.34567 0.35282 0.39850 0.41074 0.43427 0.43785 0.44136 0.45404 0.46225 0.49409 0.50790 0.62943 0.69124 0.93840 RFO step: Lambda=-3.17724192D-07. 1 2 3 0.00180384 0.00000156 0.00000000 0.00000088 0.00000014 0.00000014 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 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 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 2.45204 2.45068 2.62755 2.49496 2.63747 1.94119 2.77013 2.94420 2.86244 2.09701 2.08787 2.91650 2.09515 2.09256 2.87526 2.08824 2.08912 2.08817 2.09633 2.09656 2.08028 2.69747 2.69582 2.64701 2.07267 2.64710 2.06278 2.67602 2.67750 2.06547 2.06588 2.06399 2.09792 2.11699 2.06824 2.15528 2.06372 2.06419 1.97998 1.89776 1.90926 1.90300 1.89196 1.87935 1.97283 1.91501 1.88597 1.91700 1.91407 1.85501 2.03766 2.16753 2.07798 1.93854 1.93506 1.94379 1.88483 1.88617 1.87285 1.94827 1.95551 1.93256 1.87735 1.87368 1.87259 2.07552 2.11790 2.08977 2.10075 2.09327 2.08917 2.09175 2.07168 2.11976 2.08281 2.08657 2.11380 2.08065 2.12237 2.08016 2.08965 2.11723 2.07631 -3.14104 0.00996 -3.12937 0.00493 -3.13542 0.00428 -0.00297 3.13673 0.00149 -3.13994 -3.14056 0.00119 -1.14731 0.99884 3.01434 3.01538 -1.12166 0.89384 0.96733 3.11347 -1.15421 1.95979 -1.17490 -2.20583 0.94266 -0.16454 2.98396 3.13310 -1.05434 1.02979 0.98806 3.08380 -1.11526 -1.04446 1.05128 3.13541 1.01461 -1.09225 3.10106 -2.13444 2.04189 -0.04799 3.13827 -0.00234 -0.00146 3.14111 -3.13816 0.00238 0.00152 -3.14112 0.00024 -3.14086 3.14086 -0.00024 -0.00037 3.14094 -3.14088 0.00043 -3.14050 0.00061 0.00093 -3.14114 3.14056 -0.00076 -0.00087 3.14099 0.00007 0.00007 0.00008 0.00006 0.00001 0.00003 0.00010 0.00002 0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00007 0.00006 0.00006 0.00004 0.00006 0.00006 0.00002 0.00006 0.00002 0.00005 0.00004 0.00009 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00012 -0.00006 -0.00006 0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00007 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00008 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00000 0.00003 0.00002 0.00000 0.00032 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00014 0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00004 -0.00004 -0.00003 0.00008 -0.00003 0.00004 -0.00002 0.00006 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00008 -0.00004 -0.00004 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00011 -0.00006 0.00034 -0.00022 0.00006 0.00004 0.00001 -0.00001 -0.00009 -0.00010 0.00009 0.00008 -0.00010 -0.00018 -0.00018 -0.00010 -0.00019 -0.00018 -0.00018 -0.00027 -0.00026 -0.00040 0.00013 -0.00036 0.00017 -0.00036 0.00017 -0.00038 -0.00039 -0.00039 -0.00029 -0.00030 -0.00031 -0.00027 -0.00028 -0.00029 0.00049 0.00050 0.00047 -0.00008 -0.00007 -0.00010 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00004 0.00011 -0.00001 -0.00004 0.00006 -0.00024 -0.00004 0.00011 -0.00002 0.00002 0.00006 0.00011 -0.00005 0.00011 0.00014 0.00015 0.00010 0.00014 0.00013 0.00007 0.00013 0.00005 -0.00003 0.00008 0.00006 -0.00003 0.00017 0.00010 0.00006 0.00007 -0.00024 0.00016 -0.00003 -0.00013 0.00040 -0.00020 -0.00020 0.00005 0.00021 0.00020 -0.00029 -0.00012 -0.00005 -0.00001 0.00003 0.00020 -0.00003 -0.00002 -0.00018 0.00018 -0.00012 -0.00006 0.00011 0.00006 0.00000 -0.00003 -0.00009 -0.00006 0.00041 -0.00002 -0.00003 -0.00022 -0.00017 0.00001 0.00013 0.00001 -0.00015 0.00003 0.00001 -0.00004 0.00004 0.00006 -0.00010 0.00020 0.00017 -0.00036 0.00023 -0.00013 -0.00009 0.00021 -0.00007 -0.00014 0.00080 0.00091 0.00219 0.00187 -0.00033 -0.00029 -0.00044 -0.00040 -0.00001 -0.00005 -0.00006 -0.00010 -0.00027 -0.00030 -0.00038 -0.00008 -0.00011 -0.00019 -0.00025 -0.00028 -0.00036 0.00046 0.00076 0.00055 0.00085 0.00026 0.00056 0.00143 0.00150 0.00146 0.00142 0.00149 0.00145 0.00167 0.00174 0.00170 -0.00223 -0.00222 -0.00220 -0.00255 -0.00255 -0.00252 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00007 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00005 -0.00003 0.00001 -0.00007 -0.00007 0.00011 0.00002 -0.00002 0.00006 0.00007 -0.00004 0.00012 -0.00001 0.00001 0.00008 0.00012 -0.00004 0.00014 0.00017 0.00017 0.00012 0.00017 0.00016 0.00007 0.00014 0.00003 0.00000 0.00010 0.00010 -0.00003 0.00015 0.00007 0.00007 0.00007 -0.00010 0.00019 -0.00001 -0.00019 0.00044 -0.00023 -0.00021 0.00004 0.00025 0.00021 -0.00031 -0.00019 -0.00001 -0.00005 0.00000 0.00029 -0.00006 0.00002 -0.00020 0.00024 -0.00013 -0.00011 0.00013 0.00004 -0.00001 -0.00003 -0.00008 -0.00005 0.00039 0.00006 -0.00007 -0.00026 -0.00015 0.00001 0.00017 -0.00003 -0.00014 0.00003 0.00002 -0.00005 0.00004 0.00007 -0.00010 0.00018 0.00015 -0.00033 0.00020 -0.00015 -0.00006 0.00020 -0.00009 -0.00010 0.00069 0.00085 0.00252 0.00165 -0.00028 -0.00025 -0.00043 -0.00041 -0.00011 -0.00015 0.00003 -0.00001 -0.00037 -0.00048 -0.00056 -0.00018 -0.00029 -0.00037 -0.00043 -0.00054 -0.00062 0.00006 0.00089 0.00018 0.00102 -0.00010 0.00073 0.00105 0.00111 0.00107 0.00112 0.00119 0.00114 0.00140 0.00146 0.00141 -0.00174 -0.00173 -0.00173 -0.00264 -0.00262 -0.00262 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00006 -0.00002 0.00002 2.45197 2.45061 2.62765 2.49498 2.63745 1.94125 2.77020 2.94416 2.86256 2.09700 2.08788 2.91658 2.09526 2.09252 2.87540 2.08841 2.08929 2.08829 2.09650 2.09672 2.08035 2.69761 2.69585 2.64701 2.07277 2.64720 2.06275 2.67617 2.67757 2.06554 2.06595 2.06389 2.09811 2.11698 2.06806 2.15571 2.06349 2.06398 1.98003 1.89801 1.90947 1.90269 1.89177 1.87935 1.97278 1.91502 1.88626 1.91694 1.91409 1.85480 2.03790 2.16740 2.07786 1.93866 1.93510 1.94378 1.88479 1.88610 1.87280 1.94866 1.95557 1.93250 1.87709 1.87352 1.87259 2.07569 2.11787 2.08963 2.10078 2.09328 2.08912 2.09179 2.07174 2.11966 2.08299 2.08672 2.11347 2.08086 2.12222 2.08011 2.08985 2.11714 2.07620 -3.14034 0.01081 -3.12685 0.00657 -3.13569 0.00403 -0.00340 3.13633 0.00139 -3.14009 -3.14054 0.00117 -1.14768 0.99836 3.01377 3.01519 -1.12195 0.89346 0.96689 3.11293 -1.15483 1.95985 -1.17401 -2.20565 0.94368 -0.16464 2.98469 3.13415 -1.05323 1.03085 0.98918 3.08499 -1.11412 -1.04307 1.05274 3.13682 1.01286 -1.09398 3.09933 -2.13707 2.03927 -0.05061 3.13830 -0.00234 -0.00145 3.14109 -3.13821 0.00238 0.00150 -3.14109 0.00024 -3.14088 3.14088 -0.00023 -0.00035 3.14093 -3.14091 0.00037 -3.14054 0.00059 0.00094 -3.14112 3.14059 -0.00070 -0.00089 3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000032 0.006868 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.184188e-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 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 5 5 4 8 11 27 14 7 8 17 18 9 19 20 10 21 22 23 24 25 26 12 13 15 28 16 29 15 16 30 31 1.2976 1.2968 1.3904 1.3203 1.3957 1.0272 1.4659 1.558 1.5147 1.1097 1.1049 1.5433 1.1087 1.1073 1.5215 1.1051 1.1055 1.105 1.1093 1.1095 1.1008 1.4274 1.4266 1.4007 1.0968 1.4008 1.0916 1.4161 1.4169 1.093 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 4 3 3 11 1 1 2 7 7 7 8 8 17 6 6 6 9 9 19 3 3 6 7 7 7 21 21 22 8 8 8 24 24 25 4 4 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 27 27 2 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 118.2581 120.2017 121.2946 118.5016 123.4882 118.2425 118.2693 113.4447 108.7337 109.3928 109.0339 108.4013 107.679 113.0347 109.7222 108.0584 109.8359 109.6684 106.2841 116.7491 124.1903 119.0594 111.0701 110.8707 111.3711 107.9927 108.0698 107.3067 111.6277 112.0423 110.7277 107.564 107.3537 107.2913 118.9186 121.3465 119.7347 120.364 119.9354 119.7006 119.8486 118.6983 121.4531 119.3363 119.5519 121.1118 119.2125 121.6029 119.1845 119.7282 121.3082 118.9635 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 4 4 3 3 27 27 1 1 2 2 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 3 3 3 6 6 6 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 5 5 16 16 5 5 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 4 8 8 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 27 6 10 12 13 12 13 15 16 15 16 9 19 20 9 19 20 9 19 20 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 -179.9681 0.5706 -179.2999 0.2822 -179.6463 0.2454 -0.1701 179.7216 0.0855 -179.9055 -179.941 0.068 -65.7361 57.2291 172.7088 172.7683 -64.2665 51.2132 55.4237 178.3889 -66.1314 112.2878 -67.3168 -126.3849 54.0106 -9.4273 170.9682 179.5134 -60.4093 59.0024 56.6114 176.6886 -63.8996 -59.8434 60.2338 179.6456 58.1327 -62.5816 177.6775 -122.2942 116.9915 -2.7494 179.8097 -0.1343 -0.0838 179.9723 -179.8035 0.1362 0.0873 -179.973 0.0138 -179.9579 179.9579 -0.0138 -0.0213 179.9629 -179.9593 0.0248 -179.9374 0.0351 0.0534 -179.9741 179.941 -0.0435 -0.0498 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161324 0.000000 7.279199 6.943403 0.000000 6.308213 6.332279 1.376469 0.000000 1.223946 1.223110 6.464642 5.653480 0.000000 9.582132 9.008318 2.385281 3.686886 8.684974 0.000000 10.428600 9.839018 3.403647 4.604694 9.535276 1.536779 0.000000 8.533767 8.249181 1.305844 2.339082 7.754450 1.510708 2.525965 0.000000 9.847715 9.162729 3.531866 4.611555 8.929948 2.543817 1.525433 3.144288 0.000000 9.201200 9.223120 2.509554 2.921514 8.574852 2.573313 3.199681 1.498222 4.022103 0.000000 4.946069 4.946548 2.388076 1.401685 4.253064 4.763768 5.676464 3.596621 5.428967 4.322330 0.000000 4.120201 4.723059 3.667875 2.408752 3.752267 6.048166 6.916179 4.747527 6.655022 5.158296 1.421864 0.000000 4.722412 4.121843 2.826899 2.475845 3.752175 4.939617 5.847383 4.131826 5.425042 5.199869 1.418924 2.462107 0.000000 2.303229 2.304399 5.031807 4.192725 1.460882 7.296681 8.166174 6.312195 7.642298 7.114068 2.792183 2.419881 2.420395 0.000000 2.735363 3.574352 4.813090 3.680886 2.481359 7.189902 8.055234 5.989210 7.654573 6.515499 2.426347 1.385828 2.818661 1.408002 0.000000 3.577770 2.740354 4.208445 3.722469 2.484941 6.288510 7.160984 5.513830 6.616779 6.545459 2.422774 2.818678 1.382586 1.412083 2.448662 0.000000 10.314203 9.770888 3.151143 4.358801 9.436016 1.109137 2.184774 2.145825 3.491247 2.780724 5.488805 6.721956 5.720249 8.045489 7.893684 7.062215 0.000000 9.234751 8.436965 2.479298 3.851537 8.248665 1.113636 2.177008 2.168324 2.725828 3.505346 4.660033 6.040696 4.517046 6.932326 7.035803 5.785638 1.768817 0.000000 10.831422 10.438947 3.790555 4.796169 10.025396 2.182762 1.107597 2.720189 2.168275 2.837993 6.003030 7.110323 6.404332 8.619081 8.336946 7.744107 2.595329 3.098062 0.000000 11.356482 10.638414 4.345620 5.614597 10.414721 2.165606 1.109019 3.461055 2.166405 4.097890 6.651324 7.935096 6.703892 9.073861 9.044634 7.989749 2.417179 2.565643 1.767870 0.000000 10.636083 9.968471 4.552273 5.537307 9.743450 3.500804 2.178864 4.100647 1.095431 4.757673 6.347025 7.499899 6.368166 8.490674 8.483885 7.505336 4.335753 3.756926 2.488712 2.526936 0.000000 9.673405 8.761301 3.736626 4.890259 8.669780 2.832746 2.182981 3.606999 1.096831 4.745892 5.499248 6.806492 5.210741 7.460866 7.672998 6.306629 3.771819 2.561858 3.091911 2.517521 1.768036 0.000000 8.954563 8.416599 2.972586 3.828390 8.097521 2.795503 2.182807 2.833260 1.097288 3.675362 4.591107 5.730019 4.708081 6.798052 6.728097 5.884659 3.852809 3.025957 2.563310 3.092333 1.770145 1.760431 0.000000 9.015901 9.188505 2.876317 2.957592 8.469649 3.322200 4.199426 2.163775 5.050995 1.099084 4.297140 4.956555 5.302540 7.025432 6.317250 6.588022 3.319411 4.131027 3.888540 5.033229 5.835218 5.691402 4.664037 0.000000 9.077093 9.244869 2.896437 3.001921 8.528369 3.298571 3.553009 2.161658 4.072937 1.099542 4.348106 5.013784 5.349018 7.082608 6.376540 6.639202 3.707272 4.209332 3.014655 4.545734 4.654438 4.921612 3.529886 1.781761 0.000000 10.289753 10.250513 3.395313 3.993325 9.639495 2.631813 2.998929 2.167354 4.122215 1.100111 5.388135 6.257457 6.180960 8.179027 7.611913 7.546594 2.528539 3.705778 2.419834 3.695649 4.726302 4.916064 4.031872 1.759566 1.758739 0.000000 6.686471 6.997224 2.104398 1.022190 6.190750 4.101191 4.931326 2.608963 5.073022 2.618524 2.102678 2.580497 3.388587 4.753768 3.961532 4.524367 4.654999 4.494871 4.896062 5.972204 5.912805 5.528525 4.265539 2.467474 2.511582 3.715336 0.000000 4.777883 5.679363 4.007195 2.634751 4.622747 6.299537 7.124059 4.873785 6.980825 4.959362 2.186941 1.086707 3.450613 3.404132 2.143058 3.905384 6.900999 6.473006 7.153632 8.177899 7.775870 7.287132 6.032169 4.642440 4.699128 6.044999 2.362099 0.000000 5.693013 4.799001 2.507118 2.725998 4.638597 4.237620 5.139348 3.730669 4.720543 5.014312 2.176449 3.448465 1.092408 3.417460 3.910945 2.155771 5.036583 3.647326 5.835428 5.896447 5.702175 4.364594 4.168138 5.255491 5.292644 5.882429 3.740850 4.350867 0.000000 2.421134 3.900679 5.789106 4.569233 2.686499 8.174318 9.020100 6.906333 8.626200 7.283243 3.429406 2.162467 3.915000 2.166514 1.096645 3.435636 8.852353 8.078675 9.229482 10.034320 9.417901 8.696566 7.662813 7.007280 7.068075 8.382412 4.671932 2.484218 5.007366 0.000000 3.903068 2.425512 4.888773 4.630572 2.688337 6.737241 7.573790 6.170059 6.948175 7.333419 3.426388 3.914936 2.161118 2.168727 3.434022 1.096625 7.512327 6.080687 8.269640 8.305662 7.816010 6.473753 6.320836 7.437573 7.485986 8.280395 5.503692 5.001610 2.503223 4.327036 0.000000 1.4148275 0.1840925 0.1698135 -9.97320 -9.95467 -9.94952 -9.92638 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0.92445 1.07783 0.89385 -0.03610 0.22436 0.26225 1.15911 0.83111 0.82321 0.75532 0.94759 0.97232 1.18546 0.13884 0.18838 0.45110 1.15948 0.83053 0.90006 0.55750 1.02936 0.97329 0.98547 0.17964 0.07342 0.27989 1.17427 0.81417 0.72573 0.66501 0.89420 0.89463 0.88668 0.13063 0.17420 0.13005 1.17429 0.81429 0.72683 0.60477 0.88644 0.90458 0.86758 0.15019 0.15824 0.07802 1.17438 0.81418 0.76675 0.33591 0.87531 0.89703 0.78717 -0.04187 0.05102 0.20430 1.17422 0.81437 0.72696 0.66752 0.91344 0.90967 0.89894 0.19666 0.20350 0.17758 1.17414 0.81433 0.72446 0.69936 0.93396 0.89513 0.92735 0.27211 0.15936 0.21227 1.17442 0.81406 0.77457 0.29309 0.83609 0.93826 0.79230 -0.07267 -0.20564 0.15447 1.17429 0.81414 0.74532 0.54104 0.91554 0.92054 0.81530 0.09356 0.14558 0.25176 1.17430 0.81412 0.74900 0.53611 0.94428 0.90234 0.80083 0.08089 0.11323 0.23168 1.17430 0.81404 0.76362 0.34756 0.79474 0.93179 0.87865 -0.04376 -0.20172 0.19808 1.17437 0.81405 0.75554 0.54422 0.94833 0.91708 0.75734 0.11431 0.11186 0.20833 1.17438 0.81402 0.75490 0.55708 0.92328 0.94576 0.75154 0.06053 0.14889 0.21046 0.51217 0.27526 0.50728 0.26473 0.51622 0.28147 0.51387 0.27198 0.51498 0.26784 0.51368 0.26878 0.51384 0.25631 0.50813 0.24997 0.50805 0.25081 0.50887 0.23006 0.49729 0.20953 0.51812 0.24905 0.50896 0.20737 0.50695 0.21408 0.50660 0.21297 -8.8547 3.6718 0.0979 9.5863 -116.4839 -87.0272 -96.4159 1.5482 -0.4938 1.7382 -16.5082 12.9485 3.5597 1.5482 -0.4938 1.7382 -206.3402 21.0762 -11.8758 -1.7520 42.0533 -17.2163 22.3246 -1.3983 -2.4024 -1.0973 -7760.5323 -851.5232 -293.9726 130.2029 -35.8418 46.5641 41.7502 -9.8288 24.5512 -1325.1109 -1173.5600 -197.2382 -4.8653 10.7099 1.2081 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 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285263 0.000000 7.382327 7.015805 0.000000 6.386296 6.397214 1.390437 0.000000 1.297564 1.296843 6.504907 5.674698 0.000000 9.754160 9.176997 2.416153 3.704048 8.808154 0.000000 10.652566 10.072364 3.486838 4.665133 9.716887 1.558004 0.000000 8.625039 8.334163 1.320278 2.326954 7.794844 1.514740 2.568989 0.000000 10.105920 9.451011 3.613115 4.662294 9.155536 2.586702 1.543345 3.157379 0.000000 9.161751 9.217924 2.513138 2.833790 8.504673 2.616932 3.256312 1.521522 3.988466 0.000000 5.025453 5.024644 2.415305 1.395688 4.279305 4.830491 5.790987 3.605325 5.559691 4.228491 0.000000 4.175358 4.802244 3.710328 2.431523 3.767362 6.107374 7.015409 4.758251 6.758765 5.042618 1.427438 0.000000 4.809613 4.180762 2.837312 2.460602 3.773924 5.045792 6.014397 4.157233 5.638599 5.148279 1.426565 2.468330 0.000000 2.373319 2.373045 5.068995 4.208841 1.465887 7.408029 8.333323 6.346340 7.847458 7.039410 2.813419 2.429716 2.436830 0.000000 2.775196 3.652797 4.868519 3.715443 2.487602 7.284133 8.194368 6.022386 7.810632 6.421756 2.453786 1.400737 2.843214 1.416086 0.000000 3.655812 2.780381 4.237606 3.730239 2.491011 6.418176 7.353879 5.557133 6.862498 6.502569 2.446722 2.831846 1.400785 1.416874 2.467043 0.000000 10.467615 9.927834 3.172229 4.361434 9.543615 1.109693 2.183881 2.149937 3.524894 2.841006 5.535736 6.759454 5.810223 8.139723 7.967008 7.177488 0.000000 9.437305 8.624213 2.467987 3.856415 8.396842 1.104851 2.188881 2.138158 2.796055 3.520675 4.735044 6.113812 4.635397 7.065005 7.150083 5.933664 1.787952 0.000000 11.080366 10.704075 3.926515 4.905670 10.235478 2.196003 1.108703 2.806349 2.184580 2.932072 6.152916 7.244797 6.600715 8.816299 8.508039 7.965037 2.545320 3.104071 0.000000 11.553669 10.831179 4.390049 5.650781 10.563566 2.173283 1.107334 3.494518 2.181403 4.196271 6.736447 8.012017 6.831047 9.208224 9.158172 8.143719 2.433860 2.539864 1.773107 0.000000 10.946116 10.309218 4.670378 5.633708 10.021619 3.546780 2.197572 4.148475 1.105051 4.762205 6.521862 7.651238 6.622259 8.745641 8.689047 7.796649 4.361656 3.817939 2.516957 2.534116 0.000000 9.875137 8.985599 3.723548 4.860866 8.834619 2.854189 2.195400 3.560685 1.105517 4.682871 5.556333 6.842554 5.352953 7.600980 7.763519 6.487141 3.819651 2.614491 3.107674 2.533864 1.788304 0.000000 9.255667 8.770613 3.105803 3.910729 8.377352 2.850667 2.201340 2.848028 1.105011 3.568260 4.768788 5.865176 4.990876 7.057868 6.923076 6.197595 3.881140 3.137061 2.568085 3.109439 1.788769 1.780461 0.000000 8.910025 9.124450 2.864997 2.839903 8.337218 3.373986 4.264102 2.188573 5.037923 1.109329 4.151828 4.783889 5.199270 6.890319 6.162792 6.487913 3.392429 4.159816 3.976484 5.139070 5.855052 5.647883 4.586505 0.000000 8.972098 9.182837 2.897805 2.897877 8.398121 3.345872 3.624680 2.193840 4.010290 1.109450 4.213127 4.849254 5.254099 6.951684 6.227103 6.544695 3.774368 4.213449 3.171478 4.660538 4.647590 4.811380 3.362358 1.790056 0.000000 10.259074 10.265989 3.396826 3.910068 9.584619 2.663792 3.029077 2.170828 4.064159 1.100837 5.305406 6.142692 6.151129 8.118747 7.521855 7.526640 2.585638 3.724362 2.446028 3.804009 4.693780 4.862372 3.883799 1.780714 1.780099 0.000000 6.760770 7.072786 2.114794 1.027233 6.215974 4.070633 4.931080 2.565019 5.046453 2.464950 2.090795 2.599357 3.377164 4.772302 3.994725 4.535638 4.607981 4.461219 4.942179 5.963174 5.933516 5.438301 4.242297 2.285269 2.345711 3.560141 0.000000 4.833115 5.773750 4.051057 2.663522 4.650153 6.327126 7.180729 4.868708 7.026508 4.811907 2.191607 1.096810 3.462302 3.425664 2.165057 3.928645 6.904147 6.516301 7.243789 8.221181 7.867813 7.272925 6.090696 4.439315 4.504760 5.886311 2.384903 0.000000 5.788072 4.856376 2.486066 2.687043 4.667237 4.350959 5.320974 3.749541 4.966424 4.982990 2.173052 3.448989 1.091576 3.437624 3.934465 2.179327 5.136061 3.773633 6.039274 6.033641 5.980381 4.545967 4.490423 5.177456 5.223939 5.879701 3.707300 4.352883 0.000000 2.429110 3.975166 5.847524 4.610438 2.686814 8.259769 9.145987 6.937195 8.761688 7.180107 3.455423 2.182039 3.935804 2.170120 1.093000 3.447602 8.916000 8.185309 9.387836 10.137817 9.603418 8.768499 7.829615 6.844425 6.908846 8.276030 4.716089 2.517030 5.027214 0.000000 3.977002 2.433291 4.912794 4.633867 2.688218 6.887422 7.794686 6.221363 7.237841 7.309820 3.448355 3.924601 2.179182 2.168598 3.446097 1.093215 7.652001 6.252683 8.513781 8.486221 8.151420 6.707522 6.680599 7.356016 7.409335 8.286947 5.510867 5.021403 2.538451 4.331457 0.000000 1.4261417 0.1783420 0.1657644 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 40851 LenC2= 6886 LenP2D= 22479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.379349040170 -741.535633660437 -0.156284620268 -741.757650261269 -0.222016600832 -741.772204317442 -0.014554056173 -741.796611366540 -0.024407049099 -741.801512104618 -0.004900738078 -741.803252598494 -0.001740493876 -741.803600136639 -0.000347538145 -741.803611506244 -0.000011369605 -741.803614173585 -0.000002667341 -741.803765451444 -0.000151277859 -741.803765735503 -0.000000284059 -741.803765673562 0.000000061941 -741.803765769025 -0.000000095463 -741.803765786605 -0.000000017580 -741.803765789339 -0.000000002734 -741.803765789633 -0.000000000294 -741.803765789662 -0.000000000029 -741.803765789678 -0.000000000016 -741.803765790 19 7.391022999319e+02 -3.784694406226e+03 1.276306161169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48370853e+00 1.44459695e+00 3.84986126e-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 8 8 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 0.064039061 0.068864311 0.025144467 0.018709254 -0.093301577 -0.022182703 0.007465069 -0.008270303 -0.001946262 0.002584251 -0.006420140 -0.000727896 -0.065878698 0.020000571 -0.002223427 0.001699393 -0.004378168 -0.010829467 -0.011461550 -0.002025957 -0.000917172 -0.006867850 -0.009999748 -0.007732962 0.002537131 -0.001655268 0.005009610 -0.003581885 0.008161534 0.002859899 -0.007602830 0.012808698 0.002444404 -0.005091232 -0.004212575 -0.001703443 -0.016919505 -0.000630018 -0.002043900 -0.012872847 0.000991298 -0.001181425 0.015955978 0.005489272 0.003208377 0.015768975 -0.008947888 -0.000512316 -0.001973569 0.001874205 0.001102400 0.000451702 0.005177179 0.004063990 -0.000364454 0.000960442 -0.000009604 0.000479907 0.000206514 0.000337223 -0.004095207 -0.001387915 0.005047176 0.001511369 -0.004725399 -0.003301760 0.003807635 0.003225716 0.001485899 0.004079671 0.004878082 -0.002626159 0.002426937 0.003535722 0.005416505 -0.000808805 -0.002681067 -0.000865953 0.000373320 0.004623774 0.001151415 -0.002748082 0.005756755 0.001193092 -0.001007805 0.002066857 0.000387582 -0.000653787 -0.002047336 -0.000598292 0.000038451 0.002062429 0.000550703 0.093301577 0.016800527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.820198311314 -741.820224493144 -0.000026181830 -741.820223792941 0.000000700203 -741.820224596844 -0.000000803904 -741.820224758998 -0.000000162153 -741.820224799983 -0.000000040985 -741.820224807614 -0.000000007631 -741.820224807894 -0.000000000279 -741.820224807889 0.000000000005 -741.820224807916 -0.000000000027 -741.820224808 10 7.383034531753e+02 -3.761033143728e+03 1.265009687554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13275 0.85885 0.98881 0.92990 1.15127 1.09547 1.04189 0.34484 0.32052 0.36887 1.13275 0.85885 0.98912 0.92994 1.33731 0.90091 1.05012 0.44412 0.21427 0.37264 1.15991 0.83008 0.90231 0.77022 0.91636 1.05996 0.89309 -0.02131 0.22622 0.26441 1.15912 0.83110 0.82349 0.75813 0.95067 0.97245 1.17614 0.13349 0.19793 0.44696 1.15966 0.83048 0.89300 0.64774 1.00070 0.94624 0.96336 0.16964 0.07786 0.29459 1.17428 0.81418 0.72550 0.66848 0.88837 0.89803 0.88514 0.12334 0.17934 0.13391 1.17432 0.81430 0.72625 0.61467 0.87980 0.90494 0.85914 0.15056 0.16027 0.07519 1.17444 0.81418 0.76852 0.34901 0.87166 0.88473 0.77950 -0.05340 0.04446 0.20465 1.17425 0.81439 0.72560 0.67904 0.90864 0.90703 0.88812 0.19542 0.20885 0.16918 1.17418 0.81434 0.72243 0.71724 0.93513 0.88399 0.91968 0.28044 0.15594 0.20669 1.17442 0.81408 0.77409 0.29461 0.83521 0.93690 0.79311 -0.07406 -0.19107 0.15114 1.17431 0.81416 0.74455 0.55017 0.90945 0.91270 0.81402 0.09127 0.13918 0.25096 1.17432 0.81413 0.74913 0.54907 0.93740 0.89861 0.79737 0.08251 0.11340 0.23341 1.17434 0.81407 0.76423 0.35374 0.78493 0.93088 0.87402 -0.07270 -0.19661 0.19014 1.17439 0.81407 0.75655 0.55178 0.94196 0.91228 0.75687 0.11243 0.11451 0.20771 1.17440 0.81403 0.75558 0.56409 0.91733 0.94147 0.75065 0.06909 0.14479 0.20915 0.51102 0.27607 0.51000 0.25951 0.51530 0.28735 0.51394 0.27027 0.51094 0.27367 0.51005 0.27324 0.51105 0.26682 0.50464 0.25687 0.50424 0.25605 0.50861 0.23369 0.49531 0.20505 0.51383 0.25946 0.50919 0.20598 0.50706 0.20949 0.50698 0.20999 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 O O 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 -0.233180 -0.230024 -0.001244 -0.449497 0.016727 -0.490588 -0.359470 0.162270 -0.670523 -0.810051 0.491564 -0.400772 -0.349368 0.382946 -0.342564 -0.340569 0.212916 0.230490 0.197348 0.215786 0.215387 0.216713 0.222139 0.238486 0.239706 0.257703 0.299640 0.226710 0.284831 0.283453 0.283034 0.00000 -3.86493739e+00 1.42259227e+00 5.53391869e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8237 3.6159 0.1407 10.4690 -119.4350 -87.4588 -96.8376 1.8574 -0.6052 1.8312 -18.1912 13.7850 4.4062 1.8574 -0.6052 1.8312 -248.8827 18.7499 -8.9749 -3.2009 39.2093 -16.4139 19.2522 -1.1800 -1.3476 -1.1551 -8099.6967 -829.0140 -310.6989 113.4186 -23.5658 9.6635 33.5848 2.9770 15.9631 -1357.1451 -1217.0580 -195.8754 -10.8162 14.3621 -9.5708 0 -741.8202248 5.028E-9 4.119E-5 -13.5247118,10.248809,3.2759028,1.3809237,-0.4499811,1.3614246 C01 [X(C11H15N3O2)] -3.8649374 1.4225923 0.0553392 @ -0.000009295 0.000098488 0.000014441 -0.000056868 -0.000081467 -0.000034963 0.000005592 0.000019509 -0.000084092 0.000043973 -0.000069690 0.000029575 0.000157056 -0.000047755 0.000021344 -0.000100291 -0.000072248 0.000079904 0.000000625 -0.000031772 -0.000067798 -0.000010900 -0.000062903 -0.000089601 -0.000017414 0.000026122 -0.000008078 -0.000016496 -0.000034031 -0.000014975 -0.000069531 0.000064533 0.000007087 0.000040841 -0.000008539 -0.000006867 -0.000088879 -0.000011863 -0.000003990 0.000014940 -0.000035223 -0.000012986 -0.000022166 0.000004627 -0.000008542 0.000041644 0.000021289 0.000006909 0.000032388 0.000018908 0.000005540 0.000020066 0.000014337 0.000008488 -0.000021732 0.000029746 0.000014764 -0.000014653 0.000020023 0.000043623 -0.000027562 -0.000014984 0.000055553 0.000030892 -0.000042333 -0.000007971 0.000024631 0.000031109 0.000024325 0.000028687 0.000070482 -0.000007552 0.000010653 0.000034667 0.000046051 -0.000015136 0.000001153 -0.000030399 0.000006032 0.000022931 0.000017351 -0.000009862 0.000038252 0.000000655 0.000012764 0.000002287 0.000005087 0.000006266 0.000010274 -0.000005002 0.000003737 -0.000015930 0.000002117 206.13659999999993 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284999 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3823.inp" -scrdir="/scratch/" chk=000284999-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 000284999 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 16 16 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 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 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 (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| 0.000153 0.000046 0.090365 0.028773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.998131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.8997490402 190 444 190 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 31 31 31 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 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285263 0.000000 7.382326 7.015804 0.000000 6.386297 6.397214 1.390437 0.000000 1.297565 1.296843 6.504907 5.674698 0.000000 9.754160 9.176996 2.416153 3.704048 8.808154 0.000000 10.652567 10.072364 3.486839 4.665133 9.716888 1.558004 0.000000 8.625039 8.334163 1.320278 2.326954 7.794844 1.514739 2.568989 0.000000 10.105920 9.451011 3.613116 4.662295 9.155536 2.586702 1.543345 3.157380 0.000000 9.161751 9.217924 2.513138 2.833790 8.504673 2.616932 3.256312 1.521522 3.988466 0.000000 5.025453 5.024644 2.415305 1.395688 4.279305 4.830491 5.790988 3.605325 5.559692 4.228492 0.000000 4.175359 4.802244 3.710328 2.431523 3.767363 6.107373 7.015409 4.758251 6.758765 5.042618 1.427439 0.000000 4.809614 4.180763 2.837311 2.460601 3.773925 5.045792 6.014397 4.157233 5.638599 5.148279 1.426564 2.468330 0.000000 2.373320 2.373044 5.068994 4.208842 1.465887 7.408029 8.333323 6.346340 7.847458 7.039411 2.813419 2.429717 2.436830 0.000000 2.775196 3.652796 4.868518 3.715442 2.487602 7.284132 8.194368 6.022386 7.810632 6.421757 2.453786 1.400737 2.843214 1.416086 0.000000 3.655812 2.780381 4.237606 3.730240 2.491010 6.418177 7.353880 5.557133 6.862499 6.502569 2.446722 2.831847 1.400786 1.416874 2.467043 0.000000 10.467615 9.927834 3.172230 4.361434 9.543616 1.109693 2.183882 2.149937 3.524894 2.841006 5.535736 6.759454 5.810223 8.139723 7.967008 7.177488 0.000000 9.437306 8.624213 2.467988 3.856416 8.396842 1.104851 2.188881 2.138158 2.796055 3.520675 4.735045 6.113813 4.635397 7.065005 7.150083 5.933664 1.787953 0.000000 11.080367 10.704075 3.926516 4.905670 10.235478 2.196003 1.108703 2.806349 2.184580 2.932071 6.152916 7.244797 6.600715 8.816299 8.508038 7.965037 2.545320 3.104071 0.000000 11.553670 10.831180 4.390049 5.650781 10.563566 2.173283 1.107334 3.494518 2.181403 4.196271 6.736447 8.012017 6.831046 9.208224 9.158172 8.143720 2.433860 2.539864 1.773108 0.000000 10.946116 10.309217 4.670379 5.633708 10.021619 3.546781 2.197572 4.148475 1.105051 4.762204 6.521862 7.651238 6.622259 8.745641 8.689046 7.796649 4.361657 3.817939 2.516957 2.534117 0.000000 9.875138 8.985600 3.723549 4.860867 8.834619 2.854190 2.195399 3.560685 1.105517 4.682871 5.556334 6.842554 5.352953 7.600980 7.763519 6.487142 3.819652 2.614492 3.107674 2.533864 1.788304 0.000000 9.255668 8.770613 3.105804 3.910729 8.377352 2.850667 2.201340 2.848028 1.105011 3.568260 4.768789 5.865176 4.990876 7.057868 6.923076 6.197595 3.881141 3.137062 2.568085 3.109439 1.788768 1.780460 0.000000 8.910025 9.124450 2.864997 2.839902 8.337217 3.373986 4.264102 2.188573 5.037922 1.109330 4.151828 4.783888 5.199269 6.890320 6.162792 6.487913 3.392429 4.159816 3.976483 5.139070 5.855052 5.647883 4.586505 0.000000 8.972098 9.182837 2.897805 2.897876 8.398121 3.345872 3.624681 2.193840 4.010291 1.109450 4.213127 4.849253 5.254098 6.951684 6.227102 6.544695 3.774369 4.213450 3.171478 4.660538 4.647590 4.811380 3.362359 1.790055 0.000000 10.259074 10.265989 3.396827 3.910068 9.584619 2.663792 3.029077 2.170828 4.064159 1.100837 5.305406 6.142692 6.151128 8.118747 7.521855 7.526640 2.585639 3.724363 2.446028 3.804009 4.693780 4.862372 3.883799 1.780714 1.780099 0.000000 6.760770 7.072786 2.114794 1.027233 6.215975 4.070633 4.931080 2.565019 5.046453 2.464950 2.090796 2.599357 3.377163 4.772302 3.994725 4.535638 4.607981 4.461219 4.942178 5.963174 5.933515 5.438301 4.242298 2.285268 2.345710 3.560140 0.000000 4.833115 5.773749 4.051056 2.663521 4.650153 6.327126 7.180729 4.868708 7.026508 4.811907 2.191607 1.096809 3.462301 3.425664 2.165057 3.928645 6.904147 6.516301 7.243789 8.221180 7.867813 7.272925 6.090696 4.439315 4.504759 5.886310 2.384903 0.000000 5.788073 4.856376 2.486065 2.687043 4.667238 4.350959 5.320974 3.749541 4.966424 4.982990 2.173052 3.448990 1.091576 3.437624 3.934465 2.179328 5.136061 3.773632 6.039274 6.033641 5.980381 4.545967 4.490423 5.177456 5.223939 5.879701 3.707300 4.352883 0.000000 2.429109 3.975165 5.847524 4.610438 2.686814 8.259769 9.145987 6.937195 8.761688 7.180108 3.455423 2.182039 3.935804 2.170120 1.093000 3.447602 8.916000 8.185309 9.387835 10.137818 9.603417 8.768499 7.829616 6.844425 6.908845 8.276030 4.716089 2.517030 5.027214 0.000000 3.977002 2.433291 4.912794 4.633867 2.688217 6.887422 7.794686 6.221363 7.237842 7.309821 3.448355 3.924602 2.179183 2.168598 3.446097 1.093215 7.652002 6.252683 8.513781 8.486222 8.151420 6.707522 6.680600 7.356017 7.409335 8.286948 5.510868 5.021403 2.538452 4.331456 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,6,12,13,15,16,8,11,14,3,4,5,1,2/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;;s6;s3s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4261416 0.1783420 0.1657644 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= 40851 LenC2= 6886 LenP2D= 22479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.389734668570 -741.543373976879 -0.153639308309 -741.751487730920 -0.208113754041 -741.330052340370 0.421435390550 -741.737842704418 -0.407790364049 -741.502223612969 0.235619091450 -741.800869671279 -0.298646058310 -741.813935954126 -0.013066282847 -741.819933993357 -0.005998039231 -741.820051532343 -0.000117538986 -741.820058519225 -0.000006986882 -741.820203637750 -0.000145118525 -741.820201654824 0.000001982926 -741.820203878103 -0.000002223279 -741.820203983700 -0.000000105597 -741.820204065406 -0.000000081706 -741.820204083084 -0.000000017678 -741.820204084429 -0.000000001345 -741.820204084572 -0.000000000143 -741.820204084584 -0.000000000012 -741.820204085 20 7.383035614818e+02 -3.761033236990e+03 1.265009722384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122632. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 1.50D+03 3.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 5.07D+02 6.20D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 1.72D+00 1.33D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.82D-03 7.07D-03. 59 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 4.03D-07 9.36D-05. 12 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 4.24D-11 8.88D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 8.94D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.647 -17.689 145.032 12.273 15.392 88.519 680.302 -60.348 329.370 39.087 61.968 148.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.200S 2018-03-29T05:48:43.000+02:00 -18.77725 -18.77711 -14.18925 -14.07700 -14.04896 -9.97762 -9.96216 -9.95768 -9.93138 -9.92969 -9.92851 -9.92733 -9.91992 -9.91410 -9.91073 -9.89065 -1.08466 -0.95435 -0.92876 -0.82688 -0.79174 -0.73536 -0.71036 -0.70163 -0.68587 -0.64347 -0.61998 -0.59240 -0.55797 -0.53872 -0.52818 -0.50437 -0.47204 -0.46416 -0.44722 -0.43684 -0.43004 -0.41627 -0.41138 -0.40474 -0.39710 -0.39582 -0.38876 -0.38353 -0.37371 -0.36528 -0.34053 -0.33268 -0.32432 -0.31353 -0.30967 -0.30088 -0.26503 -0.25192 -0.24729 -0.24328 -0.23676 -0.21710 -0.19664 -0.11753 -0.06097 -0.05301 -0.01568 0.02373 0.06894 0.07204 0.08549 0.09270 0.09842 0.10013 0.10537 0.11359 0.11760 0.12861 0.13557 0.14233 0.14788 0.15145 0.15779 0.16275 0.16996 0.17005 0.17561 0.18234 0.18520 0.19843 0.20190 0.21860 0.22567 0.23107 0.24854 0.25968 0.26250 0.27616 0.27887 0.28392 0.29463 0.30014 0.30991 0.31589 0.31774 0.32620 0.33062 0.33866 0.34292 0.35782 0.36487 0.37485 0.38132 0.38573 0.39687 0.40013 0.40848 0.41702 0.42377 0.43589 0.44425 0.44668 0.45778 0.46919 0.47371 0.47967 0.50563 0.52563 0.53906 0.55067 0.57016 0.60410 0.60674 0.61894 0.62265 0.62839 0.63588 0.65801 0.68764 0.69438 0.70138 0.74568 0.75116 0.80546 0.81689 0.83612 0.86769 0.89589 0.90250 0.90670 0.91884 0.93032 0.95096 0.96662 0.97157 1.00463 1.03045 1.03495 1.04785 1.06522 1.08671 1.10362 1.11675 1.13101 1.13283 1.15173 1.18478 1.24081 1.27395 1.28515 1.32145 1.33994 1.37603 1.44370 1.45699 1.49925 1.55718 1.76309 22.24793 22.41946 22.53000 22.54650 22.55443 22.59727 22.60668 22.63194 22.64623 22.69587 22.75144 31.36495 31.47761 31.51577 41.46931 41.57678 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 O O 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 -0.233182 -0.230033 -0.001236 -0.449534 0.016719 -0.490613 -0.359435 0.162305 -0.670529 -0.810057 0.491629 -0.400791 -0.349402 0.383017 -0.342606 -0.340586 0.212910 0.230477 0.197339 0.215781 0.215382 0.216712 0.222136 0.238491 0.239702 0.257708 0.299647 0.226715 0.284835 0.283465 0.283036 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 O O N N N C C C C C C C C C C C -0.233182 -0.230033 -0.001236 -0.149888 0.016719 -0.047226 0.053684 0.162305 -0.016299 -0.074156 0.491629 -0.174076 -0.064566 0.383017 -0.059142 -0.057550 0.00000 -3.86605917e+00 1.41502567e+00 1.24809072e-01 3.30647446e+02 -1.76886966e+01 1.45032328e+02 1.22728282e+01 1.53920895e+01 8.85189135e+01 -16.4846 -4.7189 -0.0011 -0.0007 -0.0007 1.5095 32.0340 35.6615 56.6530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2756 35.2775 56.5752 68.9756 78.4728 87.7127 114.3648 133.0732 168.4820 200.7613 224.2328 249.2556 282.9888 312.0815 321.6293 382.5429 414.7108 424.9903 470.4621 495.5119 499.9232 537.2343 547.1977 586.8672 627.5204 650.6419 666.3234 732.7321 744.9450 779.5778 814.9345 823.2158 854.4540 862.7033 864.0960 896.9461 975.9172 976.2957 990.8896 999.9869 1004.4726 1041.7626 1058.2328 1083.1713 1096.5618 1111.2169 1126.8431 1169.4588 1215.4352 1228.7770 1250.2084 1263.3681 1282.7456 1305.7615 1322.6118 1342.0056 1348.5911 1385.4673 1391.1055 1394.3876 1443.8742 1451.9111 1459.5816 1468.0413 1474.0025 1478.0716 1484.5312 1486.2626 1522.0226 1588.5513 1597.6515 1620.5899 2955.0292 2967.8873 2979.4274 2982.5380 3025.1066 3028.5221 3061.1802 3079.2351 3080.0572 3104.3179 3127.4367 3175.5053 3183.2577 3196.7809 3441.5170 3.9264 4.5300 4.5480 2.4592 5.4606 3.7426 1.1759 3.4607 1.5565 3.5788 5.2290 1.9631 4.9595 4.0412 3.7464 2.4981 2.7080 3.0489 2.2302 4.1480 4.1046 3.4028 2.7154 2.0626 7.0375 5.4947 4.8857 4.6932 2.1567 4.1301 2.0446 1.3525 2.1807 1.5446 3.9975 1.5144 1.7808 1.3327 2.8922 1.3261 1.4568 2.2830 1.9378 2.1752 3.0968 1.3013 2.2668 1.3389 1.3791 5.3822 1.4449 2.0524 1.3785 1.7404 1.4567 2.1319 3.1865 1.2442 1.2683 3.5515 3.3623 1.1940 1.2433 1.0643 1.0449 1.0494 1.1651 1.7647 2.2717 5.3892 7.5374 6.5205 1.0403 1.0629 1.0497 1.0482 1.0976 1.0998 1.0972 1.1000 1.0999 1.0947 1.0903 1.0892 1.0945 1.0961 1.0747 0.0023 0.0033 0.0086 0.0069 0.0198 0.0170 0.0091 0.0361 0.0260 0.0850 0.1549 0.0719 0.2340 0.2319 0.2283 0.2154 0.2744 0.3245 0.2908 0.6001 0.6044 0.5786 0.4790 0.4186 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