Gaussian 09 GINC-KIMIK2019 CBGUSER 000220491 EM64L-G09RevD.01 5-Dec-2017 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 268.14149999999984 0 1 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30500.inp" -scrdir="/scratch/" chk=000220491.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 000220491 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 13 34 8 8 9 9 7 15 32 14 16 19 11 12 21 22 13 23 24 14 25 26 27 28 29 16 17 18 20 30 19 31 20 33 1.4333 0.9768 1.2155 1.2351 1.2204 1.2198 1.3856 1.3812 1.0514 1.3021 1.4549 1.4688 1.5312 1.534 1.1096 1.1085 1.5319 1.1095 1.107 1.5044 1.1131 1.1131 1.1039 1.1072 1.1008 1.4355 1.4349 1.413 1.3694 1.0963 1.3867 1.1061 1.4261 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 7 7 15 6 2 2 3 4 4 5 11 11 11 12 12 21 10 10 10 13 13 23 10 10 10 14 14 25 1 1 1 11 11 27 7 7 12 6 6 16 8 8 15 15 15 20 16 16 19 9 9 18 17 17 19 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 15 32 32 14 3 16 16 5 19 19 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 29 16 17 17 15 18 18 20 30 30 19 31 31 18 20 20 19 33 33 110.8198 118.5928 121.6988 119.7079 118.4563 123.3975 118.6787 117.9237 125.0218 117.4257 117.5525 112.0688 109.8603 110.0812 108.8102 110.2263 105.5814 111.3207 110.5946 110.3519 109.0237 110.2259 105.1407 111.7451 110.103 109.9816 111.2098 108.4112 105.1672 110.3691 109.2715 102.3945 112.3895 112.4127 109.5225 117.484 126.9862 115.5294 120.0779 121.6644 118.2576 123.3945 116.9054 119.7001 121.2032 118.3448 120.452 120.3167 119.2917 120.3916 120.2749 119.1484 120.5767 119.9456 121.509 118.5454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 34 34 34 15 32 7 7 32 32 6 6 2 2 3 3 4 4 5 5 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 10 10 25 25 26 26 6 6 17 17 6 6 16 16 8 8 15 15 15 15 30 30 16 16 31 31 9 9 18 18 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 7 7 15 15 15 15 14 14 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 11 27 28 14 14 16 17 16 17 12 29 15 18 15 18 18 20 18 20 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 27 28 1 27 28 1 27 28 7 29 7 29 7 29 8 18 8 18 20 30 20 30 19 31 19 31 19 33 19 33 9 20 9 20 17 33 17 33 -62.6823 61.3901 177.4494 -179.6803 0.566 179.8635 -0.1023 -0.3779 179.6563 179.0611 -0.6953 -179.9874 -0.0398 -0.0489 179.8987 179.9664 -0.0437 -0.0438 179.946 -178.9871 59.65 -56.2619 -57.8979 -179.2608 64.8273 57.9593 -63.4036 -179.3154 -66.9047 57.2033 172.6417 171.4022 -64.4897 50.9486 56.0669 -179.8251 -64.3867 -171.3336 66.4096 -57.7056 -49.0586 -171.3155 64.5693 65.8688 -56.3881 179.4967 135.6544 -44.5613 12.1697 -168.046 -102.9787 76.8056 -0.143 179.9108 179.8239 -0.1223 -179.9438 0.0386 0.0899 -179.9278 -179.8674 0.1126 0.0822 -179.9378 -0.0154 179.9795 -179.9973 -0.0025 179.9837 -0.006 0.0039 -179.9858 179.982 -0.013 -0.0282 179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8850 LenP2D= 28094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00314 0.00344 0.00386 0.00782 0.01078 0.01205 0.01338 0.01532 0.01597 0.01632 0.01785 0.01796 0.01883 0.01930 0.02037 0.02094 0.02122 0.02231 0.03369 0.03555 0.03579 0.04207 0.04643 0.04809 0.04817 0.04872 0.05343 0.05770 0.08265 0.08452 0.09303 0.09611 0.09912 0.11821 0.12199 0.12354 0.12909 0.14012 0.15163 0.15851 0.16000 0.16004 0.16024 0.16584 0.20299 0.20548 0.21913 0.22005 0.22173 0.22337 0.22532 0.22637 0.23458 0.24540 0.24905 0.24989 0.25003 0.25009 0.25092 0.26513 0.29025 0.29275 0.29874 0.31260 0.32229 0.32272 0.32388 0.32654 0.32691 0.32787 0.32918 0.33005 0.33245 0.33417 0.33708 0.33834 0.34227 0.36142 0.36757 0.38893 0.39844 0.40642 0.41211 0.42778 0.46533 0.48575 0.48835 0.49830 0.51802 0.62913 0.68222 0.82218 0.91712 0.95305 0.96881 RFO step: Lambda=-5.89017076D-08. 1 2 0.00148022 0.00000074 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.77902 1.87206 2.43052 2.48623 2.44614 2.44197 2.63784 2.60133 1.96854 2.47959 2.76492 2.78537 2.92082 2.93643 2.09396 2.09676 2.91026 2.09217 2.09886 2.84426 2.08798 2.09822 2.10237 2.08558 2.09661 2.73177 2.71110 2.66867 2.62966 2.06217 2.64314 2.06538 2.69066 2.06566 1.90304 2.08972 2.16952 2.02394 2.03165 2.13129 2.08457 2.06733 2.16742 2.05201 2.06376 1.97890 1.91471 1.91185 1.88800 1.91075 1.85546 1.95723 1.92831 1.90755 1.89418 1.91311 1.86094 1.96884 1.93240 1.89296 1.90190 1.89231 1.87254 1.96723 1.93687 1.81676 1.92322 1.92900 1.88675 2.10512 2.13447 2.04356 2.12727 2.10466 2.05125 2.13274 2.03643 2.11402 2.11669 2.04691 2.11958 2.07869 2.09356 2.11094 2.08018 2.08468 2.11833 2.08739 2.11968 2.07612 -1.07366 1.09299 3.11864 -3.12543 0.01392 -3.14073 0.00355 0.00292 -3.13599 3.12621 -0.00715 3.13821 -0.00505 -0.00431 3.13562 3.14041 -0.00166 -0.00135 3.13976 -3.10886 1.05875 -0.98370 -0.99610 -3.11168 1.12905 1.03436 -1.08123 -3.12367 -1.12865 1.00794 3.05811 3.02681 -1.11978 0.93039 1.01193 -3.13467 -1.08450 -3.08367 1.02536 -1.05888 -0.94857 -3.12272 1.07622 1.07754 -1.09661 3.10233 2.23989 -0.90952 0.08629 -3.06312 -1.94650 1.18728 0.00206 -3.13780 3.14105 0.00119 3.13750 -0.00252 -0.00152 -3.14154 -3.13986 0.00116 0.00009 3.14111 0.00058 -3.14042 3.14053 -0.00047 3.14000 -0.00110 -0.00100 3.14108 -3.14032 0.00069 0.00078 -3.14139 -0.00003 0.00000 -0.00009 0.00002 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00020 -0.00014 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00006 -0.00006 0.00006 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 0.00017 0.00017 0.00016 0.00017 0.00016 0.00015 0.00016 0.00015 0.00014 -0.00031 -0.00027 -0.00031 -0.00032 -0.00028 -0.00032 -0.00031 -0.00027 -0.00031 -0.00025 -0.00023 -0.00023 -0.00021 -0.00023 -0.00021 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00011 0.00008 -0.00006 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 0.00010 0.00015 0.00003 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00006 -0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00007 -0.00012 0.00002 0.00001 0.00012 0.00006 0.00001 0.00001 0.00005 0.00004 -0.00007 -0.00004 0.00002 -0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00013 0.00007 0.00001 -0.00001 0.00000 -0.00011 0.00005 0.00006 -0.00007 -0.00004 0.00011 -0.00006 -0.00001 0.00007 0.00067 0.00073 0.00072 0.00048 0.00025 0.00002 -0.00017 0.00023 0.00005 -0.00093 -0.00017 -0.00042 -0.00032 -0.00020 -0.00009 -0.00003 0.00000 -0.00012 -0.00009 0.00022 0.00023 0.00017 0.00014 0.00016 0.00010 0.00016 0.00018 0.00012 -0.00058 -0.00071 -0.00070 -0.00052 -0.00065 -0.00064 -0.00050 -0.00063 -0.00062 0.00008 0.00003 0.00010 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-0.00010 0.00005 0.00005 -0.00007 -0.00004 0.00011 -0.00006 -0.00001 0.00006 0.00068 0.00074 0.00072 0.00028 0.00011 0.00003 -0.00017 0.00019 -0.00001 -0.00094 -0.00020 -0.00044 -0.00033 -0.00023 -0.00013 0.00001 0.00005 -0.00018 -0.00015 0.00028 0.00031 0.00025 0.00021 0.00024 0.00018 0.00024 0.00027 0.00020 -0.00040 -0.00054 -0.00054 -0.00035 -0.00048 -0.00049 -0.00035 -0.00048 -0.00048 -0.00023 -0.00024 -0.00021 -0.00025 -0.00026 -0.00023 -0.00019 -0.00020 -0.00017 -0.00102 -0.00173 -0.00081 -0.00151 -0.00094 -0.00164 -0.00004 -0.00015 0.00015 0.00004 0.00011 0.00014 -0.00008 -0.00005 -0.00005 -0.00009 0.00006 0.00001 0.00002 0.00008 -0.00001 0.00005 -0.00008 -0.00012 -0.00004 -0.00007 0.00004 -0.00001 0.00008 0.00002 2.77893 1.87204 2.43037 2.48627 2.44604 2.44187 2.63782 2.60133 1.96852 2.47958 2.76498 2.78549 2.92084 2.93647 2.09395 2.09675 2.91029 2.09216 2.09883 2.84426 2.08801 2.09819 2.10236 2.08560 2.09661 2.73171 2.71110 2.66867 2.62965 2.06218 2.64310 2.06539 2.69060 2.06566 1.90302 2.08973 2.16947 2.02398 2.03171 2.13126 2.08455 2.06737 2.16743 2.05201 2.06375 1.97888 1.91470 1.91190 1.88797 1.91076 1.85546 1.95719 1.92832 1.90753 1.89417 1.91311 1.86100 1.96875 1.93227 1.89300 1.90192 1.89244 1.87258 1.96723 1.93684 1.81681 1.92328 1.92895 1.88672 2.10511 2.13447 2.04357 2.12730 2.10465 2.05123 2.13280 2.03630 2.11408 2.11670 2.04691 2.11957 2.07858 2.09361 2.11099 2.08012 2.08463 2.11844 2.08734 2.11967 2.07618 -1.07298 1.09373 3.11936 -3.12515 0.01403 -3.14070 0.00338 0.00311 -3.13599 3.12527 -0.00735 3.13777 -0.00538 -0.00454 3.13550 3.14042 -0.00161 -0.00154 3.13962 -3.10858 1.05906 -0.98345 -0.99589 -3.11144 1.12923 1.03459 -1.08096 -3.12347 -1.12906 1.00740 3.05757 3.02646 -1.12027 0.92990 1.01159 -3.13514 -1.08497 -3.08391 1.02512 -1.05909 -0.94882 -3.12298 1.07599 1.07735 -1.09681 3.10216 2.23887 -0.91124 0.08548 -3.06463 -1.94744 1.18564 0.00202 -3.13795 3.14120 0.00123 3.13761 -0.00238 -0.00160 -3.14159 -3.13991 0.00106 0.00015 3.14112 0.00060 -3.14034 3.14052 -0.00042 3.13992 -0.00122 -0.00104 3.14100 -3.14028 0.00067 0.00086 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.005494 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.077819e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 13 34 8 8 9 9 7 15 32 14 16 19 11 12 21 22 13 23 24 14 25 26 27 28 29 16 17 18 20 30 19 31 20 33 1.4706 0.9907 1.2862 1.3157 1.2944 1.2922 1.3959 1.3766 1.0417 1.3121 1.4631 1.474 1.5456 1.5539 1.1081 1.1096 1.54 1.1071 1.1107 1.5051 1.1049 1.1103 1.1125 1.1036 1.1095 1.4456 1.4347 1.4122 1.3916 1.0913 1.3987 1.093 1.4238 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 7 7 15 6 2 2 3 4 4 5 11 11 11 12 12 21 10 10 10 13 13 23 10 10 10 14 14 25 1 1 1 11 11 27 7 7 12 6 6 16 8 8 15 15 15 20 16 16 19 9 9 18 17 17 19 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 15 32 32 14 3 16 16 5 19 19 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 29 16 17 17 15 18 18 20 30 30 19 31 31 18 20 20 19 33 33 109.0362 119.7323 124.3041 115.9634 116.405 122.1137 119.4373 118.449 124.1838 117.5715 118.2447 113.3826 109.7048 109.541 108.1747 109.4777 106.3099 112.1411 110.4839 109.2944 108.5286 109.6129 106.6242 112.8063 110.7185 108.4587 108.9708 108.4216 107.2888 112.7141 110.9743 104.0928 110.1923 110.5235 108.1027 120.6147 122.2963 117.0874 121.8836 120.5881 117.5281 122.1968 116.6788 121.1244 121.2775 117.2795 121.4429 119.1 119.9521 120.9478 119.1855 119.4433 121.3712 119.5988 121.4486 118.9526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 34 34 34 15 32 7 7 32 32 6 6 2 2 3 3 4 4 5 5 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 10 10 25 25 26 26 6 6 17 17 6 6 16 16 8 8 15 15 15 15 30 30 16 16 31 31 9 9 18 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 7 7 15 15 15 15 14 14 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 11 27 28 14 14 16 17 16 17 12 29 15 18 15 18 18 20 18 20 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 27 28 1 27 28 1 27 28 7 29 7 29 7 29 8 18 8 18 20 30 20 30 19 31 19 31 19 33 19 33 9 20 9 20 17 33 17 -61.5163 62.6236 178.6851 -179.0742 0.7974 -179.9508 0.2031 0.1671 -179.679 179.1186 -0.4097 179.806 -0.2891 -0.247 179.6579 179.9322 -0.0952 -0.0775 179.8951 -178.1244 60.6617 -56.362 -57.0725 -178.2864 64.69 59.2643 -61.9496 -178.9733 -64.6669 57.7506 175.2167 173.4237 -64.1588 53.3073 57.9794 -179.6031 -62.137 -176.6815 58.749 -60.6695 -54.3492 -178.9188 61.6628 61.7384 -62.8311 177.7504 128.3363 -52.1115 4.944 -175.5039 -111.526 68.0262 0.118 -179.7827 179.9686 0.0679 179.7656 -0.1443 -0.0871 -179.997 -179.9007 0.0662 0.0052 179.9722 0.033 -179.9329 179.9392 -0.0267 179.909 -0.063 -0.0576 179.9704 -179.9274 0.0394 0.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14149999999984 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.790174 0.000000 8.066800 2.157690 0.000000 11.428775 6.156984 7.028730 0.000000 11.878620 4.772298 6.206254 2.164640 0.000000 6.675307 4.140656 2.583069 6.320317 6.341189 0.000000 5.949146 5.525139 3.891207 6.894924 7.286332 1.385555 0.000000 8.771131 1.215514 1.235084 5.988177 5.006649 2.928541 4.313917 0.000000 11.107847 4.984749 6.025173 1.220380 1.219753 5.674433 6.457502 4.918911 0.000000 3.784803 8.619847 6.635449 10.223777 10.776429 4.726128 3.587069 7.432189 9.907274 0.000000 2.435109 8.540592 6.680998 9.995529 10.545482 4.845617 3.848733 7.393911 9.691127 1.531151 0.000000 4.973513 7.757306 5.874037 9.015442 9.625199 3.684242 2.401404 6.544489 8.723794 1.534021 2.542171 0.000000 1.433318 9.689032 7.802761 11.393075 11.893378 6.231041 5.331020 8.591925 11.075121 2.529213 1.531933 3.900530 0.000000 5.310286 6.285232 4.370681 8.196672 8.530017 2.309647 1.302086 5.078074 7.738916 2.515247 3.085708 1.504414 4.479627 0.000000 7.602563 3.623407 2.825409 4.964305 4.986754 1.381168 2.378885 2.544869 4.293280 5.902036 5.888263 4.778709 7.299227 3.559571 0.000000 8.575728 2.300335 2.307624 4.729806 4.146744 2.440404 3.699134 1.454896 3.776156 7.130310 7.058939 6.086124 8.385521 4.749823 1.435489 0.000000 7.901196 4.763374 4.252512 4.098770 4.721021 2.459076 2.797489 3.826719 3.752175 6.198038 6.140866 4.976655 7.610372 4.099567 1.434851 2.463679 0.000000 9.642790 2.684609 3.559761 3.557383 2.734577 3.723575 4.841924 2.444126 2.476688 8.338619 8.196305 7.240653 9.539336 6.000087 2.463135 1.412979 2.815112 0.000000 9.842690 4.071241 4.730981 2.301717 2.302729 4.205738 5.026077 3.728631 1.468791 8.510530 8.341792 7.335947 9.739725 6.295077 2.824627 2.428494 2.420477 1.386707 0.000000 9.022039 4.942915 5.012863 2.730362 3.585352 3.706822 4.166800 4.278781 2.496356 7.527503 7.393112 6.309392 8.837319 5.468871 2.443313 2.825430 1.369355 2.443128 1.426146 0.000000 4.122532 9.671516 7.697163 10.945955 11.639986 5.699933 4.470218 8.474177 10.716378 1.109617 2.174871 2.163828 2.760352 3.457843 6.823981 8.106947 6.980193 9.274326 9.351548 8.279971 0.000000 4.038494 8.574178 6.488165 10.823558 11.189585 4.933887 3.991967 7.423727 10.401712 1.108522 2.176877 2.181253 2.763839 2.745101 6.229392 7.333996 6.743271 8.631596 8.964756 8.102415 1.766597 0.000000 2.604344 7.581422 5.758457 9.407138 9.783201 4.132380 3.382311 6.469946 9.004859 2.184192 1.109547 2.801187 2.164720 2.758642 5.168607 6.223372 5.585565 7.382987 7.641447 6.825315 3.101339 2.548314 0.000000 2.751087 8.782460 7.073002 9.524279 10.271940 4.998778 3.910913 7.631050 9.342880 2.179205 1.107025 2.769826 2.178287 3.447739 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8.376172 8.192775 7.334998 9.514122 6.028951 2.488870 1.412197 2.839329 0.000000 9.822804 4.131640 4.808822 2.369459 2.375957 4.216222 5.050609 3.735951 1.473954 8.555181 8.326438 7.443256 9.698536 6.317204 2.839693 2.423196 2.433309 1.398690 0.000000 8.994890 5.015831 5.080942 2.774540 3.662619 3.715278 4.190535 4.288757 2.502617 7.594552 7.387932 6.440728 8.808309 5.501358 2.463260 2.826771 1.391555 2.461120 1.423834 0.000000 4.173927 9.724739 7.625113 11.086033 11.774783 5.705601 4.494978 8.467922 10.805325 1.108077 2.184435 2.171760 2.784540 3.478573 6.859245 8.141868 7.049596 9.332378 9.423054 8.376919 0.000000 4.150006 8.574529 6.371481 10.908103 11.252723 4.922813 4.021176 7.375340 10.427147 1.109558 2.183426 2.189859 2.799911 2.786855 6.225879 7.325610 6.768214 8.635249 8.980661 8.147205 1.774686 0.000000 2.707835 7.619602 5.720747 9.403991 9.796607 4.120033 3.382647 6.452051 8.964651 2.193711 1.107127 2.856854 2.163586 2.824421 5.136536 6.203793 5.539773 7.359019 7.599241 6.789721 3.106045 2.541332 0.000000 2.782919 8.862902 7.061487 9.564196 10.350196 4.988856 3.888146 7.644155 9.357770 2.181062 1.110670 2.806092 2.180279 3.470919 5.845029 7.110123 5.831872 8.125129 8.072957 7.016172 2.545388 3.098344 1.778458 0.000000 5.254261 8.161608 6.325636 8.701221 9.547309 3.926070 2.535667 6.876346 8.504028 2.202321 2.839086 1.104913 4.262302 2.137161 4.828228 6.232780 4.743462 7.271582 7.171596 6.024923 2.544387 3.111660 3.198978 2.602016 0.000000 5.996727 8.295911 6.250715 9.749714 10.339144 4.272853 3.103146 7.035678 9.404290 2.177143 3.527682 1.110328 4.732630 2.134105 5.418375 6.684392 5.678209 7.875040 8.006468 7.021128 2.441281 2.520158 3.873627 3.791298 1.784055 0.000000 2.138135 10.679387 8.681458 12.068822 12.724333 7.004712 5.980186 9.499749 11.795606 2.805679 2.189120 4.248301 1.112528 5.141507 8.060010 9.231970 8.253690 10.367760 10.471090 9.488852 2.570136 3.146040 3.092508 2.542208 4.452900 4.872390 0.000000 2.042314 9.647144 7.608337 11.918805 12.252345 6.395509 5.649355 8.545557 11.461628 2.822385 2.186671 4.280304 1.103641 4.718442 7.540383 8.529629 8.029617 9.754079 10.086442 9.300972 3.142967 2.608405 2.516574 3.100483 4.823641 4.939008 1.794093 0.000000 5.631622 6.079087 3.884035 8.872067 8.945469 2.544962 2.123279 4.864200 8.230267 2.848768 3.484921 2.239886 4.689414 1.109480 3.919583 4.882532 4.767625 6.244734 6.757126 6.134464 3.840534 2.638155 3.038439 4.098891 3.120900 2.623342 5.364666 4.594366 0.000000 7.361181 5.803737 4.945610 4.841838 5.786985 2.644058 2.412152 4.702617 4.670184 5.567723 5.489269 4.374331 6.976483 3.673637 2.164292 3.441792 1.091253 3.930302 3.435408 2.170609 6.272515 6.222690 5.072575 5.081948 3.868331 4.985304 7.549442 7.525546 4.528209 0.000000 10.482534 2.375091 3.950237 3.985746 2.450504 4.637987 5.861644 2.639528 2.702200 9.299726 9.102128 8.299913 10.372342 6.939027 3.476996 2.174872 3.932279 1.092951 2.173284 3.454883 10.286152 9.484616 8.215921 9.091083 8.299210 8.819962 11.267726 10.548373 7.040901 5.023240 0.000000 6.910748 3.785032 1.784520 7.059297 6.775879 1.041708 2.161637 2.531882 6.223731 4.933109 5.092400 4.089727 6.359938 2.585767 2.058072 2.612423 3.359017 4.017471 4.769585 4.519260 5.968164 4.895452 4.294287 5.452147 4.541539 4.569763 7.201984 6.350549 2.357002 3.675942 4.724495 0.000000 9.392850 6.073476 6.160580 2.426566 3.980810 4.610958 4.849240 5.380665 2.697436 8.064647 7.826506 6.902033 9.240855 6.150343 3.462106 3.919370 2.172217 3.437142 2.174635 1.093102 8.751381 8.725666 7.332448 7.314330 6.329514 7.475009 9.841295 9.834209 6.900552 2.531114 4.339845 5.490968 0.000000 0.990650 10.160952 8.491008 11.064754 11.735972 6.880639 6.072871 9.076323 10.841650 4.147256 2.707488 5.218746 2.023456 5.672720 7.643079 8.693891 7.710635 9.639391 9.653164 8.747253 4.361678 4.648943 3.000979 2.567956 5.165809 6.164121 2.421988 2.877632 6.008730 7.118769 10.493363 7.171528 9.038991 0.000000 0.5170154 0.1178604 0.1079041 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8829 LenP2D= 27977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1020.65665606294 -1020.74846731635 -0.091811253405 -1018.13253152071 2.615935795638 -1020.87269208228 -2.740160561572 -1021.14094764140 -0.268255559118 -1020.96255615724 0.178391484161 -1021.12570477956 -0.163148622316 -1021.17912290419 -0.053418124634 -1021.21562260345 -0.036499699261 -1021.21879538472 -0.003172781272 -1021.21929546021 -0.000500075489 -1021.21942211904 -0.000126658830 -1021.21943365491 -0.000011535871 -1021.21962355348 -0.000189898567 -1021.21962299296 0.000000560515 -1021.21962375106 -0.000000758097 -1021.21962358124 0.000000169821 -1021.21962399411 -0.000000412867 -1021.21962403308 -0.000000038968 -1021.21962403381 -0.000000000738 -1021.21962403406 -0.000000000247 -1021.21962403411 -0.000000000048 -1021.21962403409 0.000000000015 -1021.21962403 23 1.017980967073e+03 -5.324085523798e+03 1.816839567738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92925737e+00 -6.07551779e-01 -1.39611429e+00 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 8 8 8 8 8 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 -0.001845140 0.001700552 0.027973356 0.079648454 0.045510079 0.037443251 -0.086069330 0.040304565 -0.005199320 0.009653365 -0.092162111 -0.034061980 0.070902505 0.056072954 0.039545804 -0.007427590 0.005374613 0.000272831 0.006604483 -0.003469371 0.000763099 0.004943257 -0.066176038 -0.024756349 -0.063940467 0.031024186 -0.003413036 -0.005806897 -0.001671588 -0.005615870 -0.001778926 0.004922035 -0.001025902 -0.000885923 -0.002176290 -0.010607463 0.001674191 0.004884252 -0.000219912 -0.007045918 -0.012142085 -0.006207675 -0.005865191 0.010755790 0.002920603 0.009639882 -0.021978987 -0.006230780 -0.022194403 0.005087342 -0.003425786 0.009064661 0.014333758 0.007885997 -0.017632106 -0.003461524 -0.005710954 0.021471147 -0.010385090 0.001101535 0.000434698 -0.000079029 0.000676940 0.000457804 0.000823256 0.000945815 -0.002855657 0.001409395 0.000394747 -0.001235258 -0.002755972 -0.001523848 0.002250020 0.005824185 0.002638154 -0.001336810 0.001414867 0.001282769 -0.002839748 0.000766625 -0.008533820 0.000950612 -0.001046723 -0.007232248 0.004570109 0.005627262 0.002717977 0.000796882 0.004058154 0.001783456 -0.005930112 -0.004294846 -0.003173108 0.009079465 -0.010739450 -0.002483830 -0.000869686 0.003260833 0.001086821 0.003417629 -0.010615597 -0.000011275 0.092162111 0.022820533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.25130165365 -1021.25133074220 -0.000029088558 -1021.25132909517 0.000001647037 -1021.25133107492 -0.000001979753 -1021.25133144865 -0.000000373735 -1021.25133147668 -0.000000028022 -1021.25133147858 -0.000000001906 -1021.25133148035 -0.000000001769 -1021.25133148037 -0.000000000017 -1021.25133148040 -0.000000000035 -1021.25133148 10 1.016792854283e+03 -5.288303763825e+03 1.799776910233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.14539 1.17441 0.81400 0.75797 0.57639 0.90496 0.94585 0.75484 0.09657 0.15330 0.18996 0.51305 0.27267 0.51242 0.28624 0.51172 0.25785 0.51217 0.29820 0.50922 0.26145 0.50707 0.26733 0.51444 0.30332 0.51635 0.26822 0.51141 0.26727 0.50684 0.19498 0.49611 0.16765 0.46281 0.18977 0.50499 0.20184 0.49074 0.17711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 -0.434164 -0.184558 -0.264599 -0.210393 -0.204491 -0.423848 0.025799 0.026151 0.016488 -0.378900 -0.383949 -0.432889 -0.315248 -0.214563 0.312610 0.264752 -0.296245 -0.497113 0.446618 -0.368239 0.214284 0.201348 0.230435 0.189628 0.229325 0.225603 0.182240 0.215432 0.221319 0.298173 0.336249 0.347419 0.293175 0.332148 0.00000 -3.20463844e+00 -6.09433584e-01 -1.62272447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1454 -1.5490 -4.1246 9.2606 -141.8460 -125.6978 -123.8991 7.4472 12.7471 -5.0219 -11.3650 4.7831 6.5819 7.4472 12.7471 -5.0219 -197.0253 -55.4272 -24.0369 -69.7603 39.2409 -113.7014 59.6032 -2.2284 -6.7876 -7.0260 -11303.9278 -1828.9520 -933.8842 344.2914 647.5245 -1.3055 -148.7818 316.1856 -43.0614 -1960.2803 -2095.9775 -396.6648 -37.7519 -42.7564 -60.4652 0 -1021.2513315 7.456E-9 2.355E-5 -8.4496084,3.5561384,4.89347,5.5367992,9.4771835,-3.7336575 C01 [X(C11H14N4O5)] -3.2046384 -0.6094336 -1.6227245 @ -0.000013022 0.000007334 -0.000022549 -0.000069478 -0.000048664 -0.000026792 -0.000011825 0.000027898 0.000013034 -0.000006201 0.000052442 0.000017943 -0.000037415 -0.000035897 -0.000023628 0.000001617 -0.000020733 -0.000010644 -0.000002299 0.000003770 0.000029793 0.000098993 0.000033440 0.000017138 0.000052274 -0.000033357 0.000022043 -0.000007087 0.000005232 0.000004316 0.000024140 -0.000018952 0.000002954 0.000011228 0.000024444 -0.000044126 -0.000003775 -0.000014751 0.000017866 -0.000011886 -0.000009671 0.000022922 0.000006682 0.000033226 -0.000008761 -0.000018786 -0.000062723 -0.000022260 0.000002674 0.000000353 0.000009830 0.000038792 0.000023029 0.000025728 -0.000078061 0.000016177 -0.000019448 0.000033822 -0.000014926 0.000012870 0.000001798 0.000005907 -0.000001626 0.000004545 -0.000000733 -0.000002874 -0.000006274 0.000007694 0.000000731 -0.000006279 0.000012938 -0.000004973 -0.000001966 -0.000007166 0.000003246 -0.000004458 -0.000009438 -0.000000199 -0.000003248 0.000010107 0.000008515 -0.000000664 0.000012002 -0.000006945 0.000007333 0.000001626 -0.000003217 -0.000003016 -0.000003535 -0.000001254 0.000001689 -0.000002622 0.000002300 0.000001570 -0.000004351 -0.000007709 -0.000007502 -0.000001437 0.000000543 0.000006085 0.000011338 -0.000004767 268.14149999999984 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000220491 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28087.inp" -scrdir="/scratch/" chk=000220491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220491 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000065 0.098431 0.029358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.405292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.4826190806 228 536 228 74 74 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14149999999984 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.926676 0.000000 8.158655 2.276910 0.000000 11.401204 6.275480 7.175712 0.000000 11.906182 4.799130 6.316681 2.285849 0.000000 6.758433 4.236973 2.608159 6.385904 6.410728 0.000000 6.025418 5.632182 3.913497 6.964416 7.377321 1.395885 0.000000 8.858758 1.286178 1.315656 6.064827 5.033492 2.953095 4.348884 0.000000 11.072652 5.024926 6.106549 1.294444 1.292237 5.690125 6.488263 4.924006 0.000000 3.873740 8.665450 6.563193 10.331519 10.879824 4.726918 3.610800 7.419346 9.964590 0.000000 2.506668 8.583750 6.633783 10.022790 10.590289 4.832558 3.845079 7.378421 9.681849 1.545633 0.000000 5.096316 7.847434 5.833958 9.190941 9.795563 3.710306 2.449203 6.568707 8.847393 1.553891 2.590351 0.000000 1.470592 9.716650 7.754022 11.384731 11.902620 6.226051 5.341020 8.570139 11.033353 2.560266 1.540044 3.957109 0.000000 5.472326 6.353800 4.331078 8.274420 8.611669 2.302016 1.312141 5.080120 7.769151 2.548146 3.133637 1.505115 4.551982 0.000000 7.639521 3.701713 2.860907 5.040521 5.059411 1.376563 2.397785 2.546456 4.313624 5.921533 5.871592 4.846251 7.274860 3.564574 0.000000 8.631127 2.375868 2.388666 4.792376 4.180519 2.467147 3.738204 1.463130 3.770687 7.151410 7.052084 6.154086 8.366893 4.769114 1.445590 0.000000 7.886245 4.838216 4.290318 4.165660 4.808449 2.441936 2.798989 3.826743 3.776102 6.242094 6.121354 5.080697 7.576041 4.109906 1.434653 2.462726 0.000000 9.670184 2.732992 3.642740 3.633308 2.768785 3.752220 4.886335 2.447544 2.477805 8.376172 8.192775 7.334998 9.514123 6.028951 2.488870 1.412196 2.839329 0.000000 9.822805 4.131640 4.808822 2.369459 2.375957 4.216223 5.050610 3.735951 1.473954 8.555181 8.326439 7.443256 9.698537 6.317204 2.839694 2.423197 2.433309 1.398691 0.000000 8.994889 5.015832 5.080942 2.774540 3.662620 3.715279 4.190535 4.288757 2.502618 7.594551 7.387931 6.440728 8.808309 5.501358 2.463260 2.826772 1.391555 2.461121 1.423835 0.000000 4.173927 9.724739 7.625113 11.086033 11.774783 5.705601 4.494978 8.467922 10.805325 1.108077 2.184435 2.171760 2.784540 3.478573 6.859245 8.141867 7.049596 9.332377 9.423054 8.376919 0.000000 4.150006 8.574529 6.371481 10.908104 11.252723 4.922813 4.021176 7.375341 10.427147 1.109559 2.183426 2.189859 2.799911 2.786855 6.225879 7.325610 6.768215 8.635249 8.980661 8.147204 1.774686 0.000000 2.707834 7.619603 5.720747 9.403992 9.796608 4.120033 3.382647 6.452052 8.964652 2.193711 1.107127 2.856854 2.163586 2.824420 5.136536 6.203794 5.539774 7.359019 7.599241 6.789721 3.106045 2.541332 0.000000 2.782919 8.862903 7.061488 9.564196 10.350196 4.988856 3.888147 7.644155 9.357771 2.181062 1.110670 2.806092 2.180279 3.470919 5.845029 7.110124 5.831873 8.125129 8.072958 7.016172 2.545389 3.098344 1.778458 0.000000 5.254261 8.161608 6.325636 8.701221 9.547309 3.926069 2.535667 6.876347 8.504028 2.202322 2.839087 1.104914 4.262302 2.137161 4.828227 6.232781 4.743461 7.271582 7.171597 6.024922 2.544387 3.111661 3.198979 2.602017 0.000000 5.996726 8.295911 6.250715 9.749714 10.339144 4.272853 3.103146 7.035679 9.404290 2.177144 3.527682 1.110328 4.732631 2.134106 5.418375 6.684393 5.678209 7.875040 8.006468 7.021127 2.441281 2.520158 3.873628 3.791299 1.784055 0.000000 2.138135 10.679387 8.681458 12.068822 12.724333 7.004711 5.980186 9.499749 11.795606 2.805678 2.189120 4.248300 1.112527 5.141506 8.060009 9.231970 8.253690 10.367760 10.471090 9.488851 2.570136 3.146040 3.092508 2.542207 4.452900 4.872390 0.000000 2.042314 9.647145 7.608337 11.918805 12.252345 6.395509 5.649355 8.545558 11.461629 2.822385 2.186672 4.280305 1.103641 4.718442 7.540383 8.529630 8.029617 9.754079 10.086443 9.300973 3.142968 2.608406 2.516575 3.100484 4.823642 4.939009 1.794093 0.000000 5.631622 6.079087 3.884035 8.872067 8.945469 2.544962 2.123279 4.864200 8.230267 2.848768 3.484921 2.239886 4.689415 1.109480 3.919583 4.882533 4.767625 6.244734 6.757126 6.134464 3.840534 2.638155 3.038439 4.098892 3.120900 2.623342 5.364666 4.594367 0.000000 7.361180 5.803737 4.945609 4.841838 5.786984 2.644058 2.412152 4.702617 4.670184 5.567723 5.489269 4.374331 6.976483 3.673637 2.164292 3.441791 1.091252 3.930302 3.435408 2.170609 6.272514 6.222690 5.072575 5.081948 3.868331 4.985304 7.549441 7.525546 4.528208 0.000000 10.482534 2.375091 3.950237 3.985746 2.450504 4.637987 5.861644 2.639528 2.702200 9.299726 9.102128 8.299912 10.372343 6.939027 3.476996 2.174872 3.932279 1.092951 2.173284 3.454884 10.286152 9.484616 8.215922 9.091083 8.299210 8.819962 11.267725 10.548373 7.040901 5.023239 0.000000 6.910748 3.785032 1.784520 7.059298 6.775880 1.041708 2.161637 2.531883 6.223732 4.933109 5.092400 4.089727 6.359938 2.585767 2.058072 2.612423 3.359017 4.017471 4.769586 4.519261 5.968163 4.895452 4.294288 5.452147 4.541539 4.569763 7.201983 6.350549 2.357002 3.675942 4.724495 0.000000 9.392850 6.073476 6.160580 2.426566 3.980809 4.610959 4.849240 5.380665 2.697436 8.064647 7.826506 6.902033 9.240855 6.150343 3.462106 3.919370 2.172217 3.437142 2.174635 1.093102 8.751380 8.725666 7.332448 7.314330 6.329514 7.475010 9.841295 9.834209 6.900552 2.531114 4.339845 5.490969 0.000000 0.990650 10.160952 8.491007 11.064755 11.735971 6.880639 6.072871 9.076323 10.841650 4.147256 2.707488 5.218746 2.023456 5.672719 7.643079 8.693891 7.710635 9.639391 9.653165 8.747252 4.361679 4.648943 3.000979 2.567956 5.165810 6.164121 2.421988 2.877631 6.008730 7.118769 10.493363 7.171528 9.038991 0.000000 C11H14N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14149999999984 AuxInfo=1/0/N:10,12,11,20,17,14,13,18,19,15,16,7,6,9,8,1,4,5,2,3/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:34OO1O1O1O1NN2NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s10;s1s11;s7s12;s6;s8s15;s15;s16;s9s18;s17s19;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s6;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5170153 0.1178604 0.1079041 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= 11026 NPrTT= 57078 LenC2= 8829 LenP2D= 27977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1020.65413005727 -1020.75471079768 -0.100580740411 -1018.90212869138 1.852582106297 -1018.90673784213 -0.004609150755 -1018.60028762564 0.306450216498 -1021.19977427025 -2.599486644618 -1021.21087896523 -0.011104694974 -1021.24144262571 -0.030563660482 -1021.24402464796 -0.002582022254 -1021.25013935970 -0.006114711741 -1021.25103920000 -0.000899840293 -1021.25109936127 -0.000060161276 -1021.25114023978 -0.000040878508 -1021.25114589306 -0.000005653280 -1021.25127517920 -0.000129286139 -1021.25127497178 0.000000207424 -1021.25127553305 -0.000000561271 -1021.25127545313 0.000000079921 -1021.25127560388 -0.000000150750 -1021.25127562704 -0.000000023160 -1021.25127562747 -0.000000000430 -1021.25127562771 -0.000000000245 -1021.25127562778 -0.000000000066 -1021.25127562775 0.000000000026 -1021.25127563 24 1.016793184186e+03 -5.288304189624e+03 1.799777110729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.35D+03 2.44D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D+03 8.31D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.93D+00 1.39D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.04D-03 4.43D-03. 73 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.88D-07 5.21D-05. 19 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.11D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.22D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.962 -23.768 196.906 47.321 14.274 111.319 692.868 -49.208 496.706 150.607 64.414 198.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2833.400S Tue Dec 5 20:09:52 2017 -18.81847 -18.81784 -18.80365 -18.80338 -18.76657 -14.23014 -14.21569 -14.09642 -14.07552 -10.01645 -10.00345 -9.98907 -9.97767 -9.96444 -9.95969 -9.95458 -9.95006 -9.93479 -9.92751 -9.91416 -1.12519 -1.11265 -0.98054 -0.96660 -0.95738 -0.93251 -0.86072 -0.82069 -0.77877 -0.75382 -0.73792 -0.69234 -0.67715 -0.65087 -0.62553 -0.59436 -0.56928 -0.56212 -0.54156 -0.52678 -0.51474 -0.50110 -0.48787 -0.48467 -0.47846 -0.47325 -0.46373 -0.45056 -0.43671 -0.43251 -0.42926 -0.42848 -0.41518 -0.40803 -0.39678 -0.37905 -0.36789 -0.36515 -0.35472 -0.34586 -0.32531 -0.31389 -0.29962 -0.28921 -0.28748 -0.28278 -0.28002 -0.27022 -0.26970 -0.26117 -0.25297 -0.24242 -0.22833 -0.22589 -0.15624 -0.14224 -0.08851 -0.06698 -0.04401 0.02739 0.02851 0.04904 0.05515 0.06735 0.06808 0.07189 0.08128 0.09088 0.10424 0.10725 0.11736 0.12598 0.12841 0.13191 0.13739 0.14232 0.14735 0.15106 0.15495 0.15910 0.16653 0.17535 0.18483 0.19185 0.19300 0.20994 0.21526 0.22058 0.22757 0.23571 0.24292 0.25281 0.27182 0.27343 0.28011 0.28811 0.29111 0.29237 0.29610 0.30014 0.30824 0.32091 0.32535 0.32871 0.33892 0.34882 0.35509 0.35946 0.36179 0.36598 0.36829 0.37326 0.39199 0.39843 0.40753 0.41297 0.42950 0.43923 0.44366 0.45087 0.46088 0.47543 0.48243 0.49664 0.51966 0.52263 0.53609 0.54535 0.54857 0.57095 0.57260 0.58622 0.59151 0.60078 0.61460 0.62142 0.65083 0.66017 0.66201 0.66658 0.67268 0.68080 0.70927 0.71847 0.73625 0.76878 0.78919 0.79882 0.81163 0.82655 0.83540 0.85449 0.87143 0.87485 0.88790 0.90478 0.93410 0.94501 0.95407 0.95926 0.96783 0.98430 0.99667 1.02879 1.04138 1.05176 1.06989 1.07746 1.08744 1.10812 1.12784 1.16035 1.17390 1.18521 1.22385 1.27746 1.29180 1.33273 1.34675 1.37800 1.41144 1.43191 1.48773 1.54822 1.57803 1.62836 1.72005 1.76526 22.20664 22.40656 22.49934 22.52027 22.54182 22.56751 22.60652 22.62398 22.63604 22.66557 22.72411 31.31943 31.34803 31.43168 31.49177 41.43838 41.44534 41.47527 41.53196 41.56058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 -0.434164 -0.184553 -0.264603 -0.210395 -0.204502 -0.423792 0.025797 0.026180 0.016494 -0.378701 -0.383713 -0.432970 -0.315310 -0.214580 0.312521 0.264648 -0.296165 -0.496959 0.446531 -0.368184 0.214211 0.201284 0.230374 0.189552 0.229336 0.225618 0.182231 0.215430 0.221313 0.298166 0.336237 0.347389 0.293143 0.332133 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 19 20 O O O O O N N N N C C C C C C C C C C C -0.102031 -0.184553 -0.264603 -0.210395 -0.204502 -0.076402 0.025797 0.026180 0.016494 0.036794 0.036212 0.021985 0.082351 0.006733 0.312521 0.264648 0.002002 -0.160722 0.446531 -0.075041 0.00000 -3.16866839e+00 -7.33474904e-01 -1.64158854e+00 3.27961510e+02 -2.37675888e+01 1.96906112e+02 4.73213344e+01 1.42739363e+01 1.11319103e+02 -11.5446 -5.5193 -2.9759 -0.0006 -0.0005 0.0002 7.6019 23.0907 49.4497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.7687 23.0629 49.4438 54.7979 61.4610 72.4425 73.1182 107.8609 133.7004 157.7012 161.5037 165.4542 172.7491 228.7858 240.9715 289.2491 314.8431 315.9908 321.0767 342.0355 373.2766 414.3917 417.4752 442.7384 492.2439 501.2261 516.1721 523.5798 616.5845 652.8860 654.0928 675.2783 706.8283 726.9297 752.5999 754.9467 809.9259 816.8838 829.8026 858.3304 864.4377 887.8202 933.6911 941.1436 963.6583 993.8680 1003.0443 1011.0674 1041.0444 1055.8403 1058.4067 1079.2533 1098.7944 1101.4486 1137.9096 1166.6396 1171.5892 1195.8920 1213.5286 1229.7242 1248.3942 1279.5409 1286.7893 1297.0251 1309.9694 1324.2172 1331.4392 1346.1363 1358.8196 1365.2654 1382.9318 1399.9853 1446.2958 1447.0116 1463.8509 1469.7015 1476.4389 1484.0291 1518.7204 1578.2363 1601.3895 1625.1298 2947.5097 2963.3849 2967.7209 2977.2766 2984.0506 3018.5324 3041.1023 3060.7188 3071.8615 3180.2607 3188.5826 3201.0769 3220.9028 3561.7892 7.0685 7.1442 5.8164 2.3940 11.1043 9.0931 3.1391 3.3768 5.1809 4.4657 5.3628 5.0463 2.9758 3.6236 4.6910 7.0235 4.9168 1.1350 5.2977 5.4295 11.7793 5.2966 3.7243 4.1782 4.6095 4.0820 3.6835 5.2451 6.1979 7.7550 5.8484 10.7031 7.5809 4.9964 1.2972 5.3296 1.4052 2.5122 1.3922 1.6770 1.4212 6.4649 1.6020 3.3244 1.4083 1.9845 3.5074 1.3179 2.7964 2.5689 2.5260 2.1705 1.5642 3.6391 1.3677 5.4412 2.1383 1.2588 4.6901 1.8873 1.3908 1.2257 1.1031 1.7786 1.3710 1.6668 1.4642 3.7440 1.7093 4.3610 1.2619 3.2282 1.4653 2.4257 1.0725 1.0969 2.8143 1.0974 3.7712 5.3238 6.3787 7.1632 1.0690 1.0624 1.0645 1.0640 1.0854 1.0970 1.0981 1.0963 1.0986 1.0895 1.0920 1.0961 1.0795 1.0662 0.0000 0.0022 0.0084 0.0042 0.0247 0.0281 0.0099 0.0231 0.0546 0.0654 0.0824 0.0814 0.0523 0.1117 0.1605 0.3462 0.2872 0.0668 0.3218 0.3742 0.9670 0.5359 0.3824 0.4825 0.6581 0.6042 0.5782 0.8472 1.3883 1.9476 1.4742 2.8756 2.2315 1.5556 0.4329 1.7897 0.5431 0.9877 0.5648 0.7279 0.6257 3.0023 0.8228 1.7349 0.7705 1.1549 2.0791 0.7938 1.7856 1.6873 1.6672 1.4896 1.1127 2.6012 1.0434 4.3633 1.7293 1.0607 4.0694 1.6815 1.2771 1.1824 1.0762 1.7629 1.3862 1.7220 1.5293 3.9973 1.8595 4.7893 1.4219 3.7278 1.8059 2.9925 1.3541 1.3960 3.6145 1.4240 5.1249 7.8130 9.6377 11.1464 5.4718 5.4970 5.5239 5.5568 5.6943 5.8888 5.9835 6.0511 6.1080 6.4924 6.5411 6.6176 6.5980 7.9695 0.7361 0.5678 1.0054 2.9611 0.8547 0.3481 2.5192 3.3983 3.1975 2.9459 6.2893 2.2356 1.7444 6.9267 9.2352 1.4928 2.4073 190.9434 1.4905 3.5271 0.7215 2.5960 28.5544 1.3856 1.0912 13.2239 11.7096 2.8837 3.6927 16.0816 2.8207 11.4404 7.6152 1.4795 17.3736 5.2864 35.0186 12.8235 61.4277 3.4860 23.5730 5.2653 39.9610 35.8401 24.7563 22.2428 17.9061 0.1454 29.3119 12.3321 102.8669 15.0933 32.6723 54.6601 53.2789 286.2643 107.4470 15.3080 330.6580 164.1665 14.2867 9.0057 0.6255 75.2486 11.0236 41.0029 52.7478 168.3039 19.7107 41.6282 22.2264 22.1767 12.6939 5.9657 0.1823 4.5669 52.8901 7.6128 118.7041 94.2036 26.8853 433.2311 62.4986 6.8819 22.9728 72.5906 29.1173 1.8712 47.8317 17.3684 69.4713 2.9040 19.9619 0.0722 70.0471 6.6496 8 8 8 8 8 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 -0.25 0.27 -0.03 -0.05 -0.02 0.09 -0.05 -0.08 0.11 0.14 0.07 -0.14 0.09 0.08 -0.10 0.01 -0.09 0.06 0.03 -0.11 0.06 -0.03 -0.04 0.08 0.10 0.06 -0.10 -0.01 -0.06 -0.04 -0.12 0.04 0.01 0.03 -0.15 0.05 -0.15 0.17 -0.07 0.02 -0.13 0.06 0.03 -0.05 0.03 0.01 -0.03 0.04 0.07 -0.04 -0.01 0.03 0.01 -0.01 0.08 0.02 -0.05 0.09 0.00 -0.05 0.00 -0.07 -0.05 0.01 -0.05 -0.13 -0.12 0.04 0.01 -0.17 0.03 0.10 0.02 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