Gaussian 09 GINC-KIMIK2075 CBGUSER 000299031 EM64L-G09RevD.01 20-Apr-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 276.11559999999986 0 1 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14894.inp" -scrdir="/scratch/" chk=000299031.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299031 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 20 20 20 11 12 14 27 19 20 19 9 9 10 10 13 16 17 19 21 13 15 14 16 18 22 18 23 24 25 26 28 29 30 1.4715 1.3506 1.3193 1.0641 1.3775 1.455 1.1995 1.209 1.2448 1.2237 1.2134 1.442 1.4646 1.5119 1.5376 1.1143 1.4266 1.4054 1.4335 1.4214 1.3855 1.0937 1.4092 1.0977 1.1028 1.1049 1.1022 1.0946 1.0953 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 19 5 5 6 7 7 8 1 1 1 17 17 19 1 1 13 9 9 12 2 2 13 12 12 18 10 10 14 11 11 11 23 23 24 15 15 16 3 3 4 3 3 3 28 28 29 1 2 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 27 20 6 13 13 8 16 16 17 19 21 19 21 21 13 15 15 12 14 14 13 16 16 18 22 22 14 18 18 23 24 25 24 25 25 16 26 26 4 11 11 28 29 30 29 30 30 120.5927 113.7047 117.1779 123.3332 120.2452 116.4201 125.2248 116.297 118.4782 102.1653 108.8266 108.9667 110.8977 113.588 111.8582 113.272 125.3479 121.3801 121.103 120.7266 118.1703 123.1575 117.149 119.6933 119.6459 120.9344 119.4129 121.2236 118.9031 119.8731 111.9639 111.0386 111.75 108.0684 107.9267 105.8152 121.2303 120.4833 118.2863 123.216 106.3458 130.4258 108.8404 110.1064 102.6521 110.8593 112.1129 111.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 27 27 20 20 19 19 19 5 5 6 6 7 7 8 8 1 1 1 19 19 19 21 21 21 1 1 17 17 21 21 1 1 15 15 1 1 13 13 9 9 12 12 2 2 13 13 12 12 22 22 10 10 14 14 1 1 1 1 1 2 2 3 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 12 12 14 14 19 19 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 17 19 21 13 15 13 16 4 11 28 29 30 12 14 12 14 14 18 14 18 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 9 14 9 14 18 22 18 22 2 16 2 16 10 18 10 18 16 26 16 26 15 26 15 26 168.392 -74.2842 47.9319 -176.0155 4.109 -0.3953 179.7795 0.4159 179.2545 71.663 -50.043 -169.3744 1.7602 -178.0942 -178.6801 1.4655 -179.5708 0.2688 0.4783 -179.6821 -172.8977 -52.0049 65.889 71.2742 -167.833 -49.9391 -55.7087 65.184 -176.9221 116.4717 -64.8046 -131.9052 46.8185 -3.9766 174.7471 1.132 -179.01 -178.9869 0.8711 179.5714 0.5319 -0.2946 -179.3342 -0.9697 178.8512 179.1717 -1.0074 0.2603 -179.5778 -179.5713 0.5906 -0.156 179.9864 178.8983 -0.9593 -179.8383 0.0223 0.0035 179.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8575 LenP2D= 27991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00225 0.00235 0.00284 0.00562 0.00988 0.01537 0.01591 0.01714 0.01906 0.01999 0.02046 0.02063 0.02100 0.02127 0.02208 0.03266 0.03984 0.05097 0.05776 0.05857 0.05928 0.07051 0.07850 0.09426 0.10072 0.10563 0.10838 0.15282 0.15669 0.15901 0.15950 0.16007 0.16024 0.16082 0.16283 0.17744 0.19808 0.20795 0.21539 0.22582 0.23081 0.23611 0.24278 0.24907 0.25008 0.25155 0.25673 0.26111 0.27238 0.28111 0.30374 0.31677 0.32130 0.32934 0.33153 0.33382 0.33483 0.33932 0.34119 0.34167 0.34229 0.34316 0.34695 0.36145 0.37083 0.37735 0.38618 0.40220 0.41399 0.44336 0.45231 0.46897 0.47720 0.51894 0.54398 0.58667 0.63068 0.68005 0.83932 0.95444 0.99024 1.04327 1.33606 RFO step: Lambda=-8.02140420D-08. 1 2 3 0.00192989 0.00000335 0.00000000 0.00000318 0.00000002 0.00000002 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 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 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 2.81512 2.60671 2.55574 1.97903 2.63551 2.81423 2.35327 2.40806 2.52914 2.45452 2.42779 2.75252 2.79272 2.89319 2.91069 2.08799 2.72257 2.67604 2.74948 2.69897 2.64853 2.06293 2.65664 2.08618 2.08253 2.08233 2.06624 2.08315 2.08315 2.07503 2.08738 1.86098 2.02110 2.09800 2.13470 2.05040 2.16653 2.03211 2.08402 1.83038 1.92535 1.91183 1.93340 1.94782 1.91368 2.05678 2.14768 2.07870 2.11373 2.06469 2.10477 2.13271 2.09685 2.05323 2.09972 2.10700 2.07647 2.13235 2.04274 2.10807 1.92110 1.91472 1.92076 1.89984 1.90615 1.90099 2.12109 2.10785 2.05423 2.17250 1.90779 2.20219 1.91800 1.91815 1.82854 1.90978 1.94496 1.94310 3.02218 -1.17850 0.92958 3.10088 -0.03344 -0.02852 3.08207 -0.03349 3.06987 1.05666 -1.04596 -3.13518 0.16169 -2.97774 -2.99399 0.14977 -2.73138 0.40247 0.44375 -2.70558 -3.11813 -1.02802 1.06331 1.08795 -3.10512 -1.01379 -1.04969 1.04043 3.13175 2.37003 -0.81061 -1.89433 1.20821 0.26306 -2.91758 0.02748 -3.11633 -3.12109 0.01828 3.13481 -0.00341 0.00058 -3.13763 -0.07228 3.09958 3.07146 -0.03986 0.06531 -3.06826 -3.10591 0.04371 0.00324 -3.13266 3.14152 0.00562 3.12285 -0.02427 -0.02637 3.10969 0.00003 0.00001 0.00004 -0.00006 -0.00009 0.00001 0.00001 0.00003 -0.00008 0.00002 0.00007 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00006 0.00001 0.00001 -0.00020 0.00001 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00015 -0.00017 -0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00005 0.00008 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00003 -0.00002 -0.00011 0.00005 0.00006 -0.00002 0.00000 -0.00014 -0.00002 0.00005 0.00012 -0.00009 0.00008 0.00001 -0.00003 0.00005 -0.00002 -0.00006 0.00001 0.00006 -0.00002 0.00007 -0.00004 0.00011 -0.00001 -0.00010 0.00003 -0.00002 0.00008 -0.00005 -0.00002 -0.00003 0.00008 -0.00006 -0.00002 0.00008 -0.00001 -0.00007 -0.00011 0.00012 -0.00005 0.00009 -0.00012 0.00006 0.00049 0.00045 0.00051 -0.00093 -0.00074 -0.00087 -0.00071 -0.00042 -0.00051 0.00276 0.00263 0.00253 0.00103 0.00121 0.00107 0.00124 -0.00133 -0.00173 -0.00120 -0.00160 0.00108 0.00103 0.00103 0.00111 0.00105 0.00106 0.00093 0.00088 0.00088 0.00039 0.00030 0.00035 0.00026 0.00048 0.00039 0.00047 0.00029 0.00028 0.00010 -0.00017 -0.00034 0.00002 -0.00014 -0.00023 -0.00038 -0.00005 -0.00021 -0.00037 0.00004 -0.00023 0.00019 -0.00004 -0.00009 0.00012 0.00008 0.00033 0.00037 -0.00007 -0.00002 0.00008 -0.00002 0.00013 -0.00028 -0.00014 0.00002 0.00004 0.00008 -0.00015 0.00005 0.00011 0.00011 -0.00003 -0.00005 0.00008 -0.00002 0.00000 -0.00004 -0.00013 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00015 0.00011 0.00009 0.00011 -0.00012 0.00000 -0.00006 0.00007 -0.00001 -0.00001 -0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00009 -0.00007 -0.00004 -0.00003 0.00006 0.00003 0.00007 -0.00009 0.00002 -0.00008 0.00006 0.00004 0.00001 -0.00005 0.00000 -0.00006 0.00006 0.00005 -0.00004 -0.00001 0.00034 0.00036 0.00036 -0.00008 -0.00024 -0.00052 -0.00043 0.00032 0.00029 0.00041 0.00039 0.00040 0.00164 0.00163 0.00131 0.00130 0.00094 0.00111 0.00075 0.00092 0.00059 0.00058 0.00049 0.00061 0.00061 0.00052 0.00060 0.00059 0.00050 0.00083 0.00079 0.00082 0.00078 0.00082 0.00078 0.00033 0.00034 0.00048 0.00050 -0.00014 -0.00019 -0.00031 -0.00035 -0.00022 -0.00030 -0.00023 -0.00031 0.00003 -0.00014 0.00011 -0.00007 -0.00007 0.00014 -0.00002 0.00019 0.00009 -0.00012 0.00026 0.00005 0.00020 0.00004 0.00014 -0.00028 -0.00033 0.00003 0.00003 0.00001 -0.00015 0.00001 0.00009 -0.00004 -0.00020 -0.00005 0.00007 0.00001 0.00004 -0.00008 -0.00018 0.00012 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00014 0.00005 0.00017 0.00010 -0.00008 -0.00002 -0.00017 0.00013 0.00005 -0.00003 -0.00004 -0.00011 0.00002 0.00003 0.00013 -0.00010 0.00012 -0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00007 0.00010 -0.00001 0.00008 -0.00007 0.00009 0.00008 -0.00017 -0.00001 -0.00005 0.00014 -0.00002 0.00005 -0.00011 0.00010 -0.00014 0.00005 0.00012 -0.00001 -0.00012 -0.00011 0.00006 0.00001 0.00014 -0.00016 0.00005 0.00083 0.00081 0.00087 -0.00101 -0.00098 -0.00138 -0.00114 -0.00010 -0.00023 0.00317 0.00303 0.00293 0.00267 0.00284 0.00238 0.00254 -0.00038 -0.00061 -0.00046 -0.00068 0.00166 0.00161 0.00152 0.00172 0.00166 0.00158 0.00153 0.00147 0.00138 0.00122 0.00110 0.00117 0.00105 0.00130 0.00118 0.00079 0.00063 0.00077 0.00060 -0.00031 -0.00052 -0.00028 -0.00049 -0.00045 -0.00068 -0.00029 -0.00052 -0.00034 -0.00010 -0.00011 0.00012 -0.00011 0.00006 0.00010 0.00027 0.00042 0.00025 0.00019 0.00003 2.81532 2.60675 2.55588 1.97876 2.63517 2.81426 2.35329 2.40808 2.52900 2.45453 2.42788 2.75248 2.79252 2.89314 2.91075 2.08800 2.72261 2.67596 2.74930 2.69909 2.64855 2.06292 2.65662 2.08616 2.08254 2.08234 2.06624 2.08314 2.08311 2.07504 2.08724 1.86103 2.02127 2.09810 2.13462 2.05038 2.16635 2.03224 2.08406 1.83035 1.92531 1.91172 1.93342 1.94785 1.91381 2.05668 2.14780 2.07868 2.11369 2.06472 2.10477 2.13269 2.09677 2.05333 2.09971 2.10708 2.07640 2.13244 2.04282 2.10790 1.92110 1.91467 1.92090 1.89982 1.90620 1.90088 2.12119 2.10771 2.05428 2.17262 1.90778 2.20207 1.91789 1.91821 1.82856 1.90992 1.94480 1.94314 3.02301 -1.17769 0.93045 3.09986 -0.03442 -0.02990 3.08092 -0.03359 3.06964 1.05983 -1.04293 -3.13225 0.16436 -2.97491 -2.99161 0.15231 -2.73176 0.40186 0.44330 -2.70627 -3.11647 -1.02641 1.06483 1.08967 -3.10345 -1.01221 -1.04816 1.04190 3.13314 2.37124 -0.80952 -1.89317 1.20926 0.26436 -2.91640 0.02827 -3.11570 -3.12033 0.01889 3.13450 -0.00393 0.00030 -3.13813 -0.07273 3.09890 3.07118 -0.04038 0.06497 -3.06837 -3.10602 0.04384 0.00313 -3.13260 -3.14157 0.00589 3.12326 -0.02402 -0.02618 3.10972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.008871 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.088839e-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 1 1 2 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 20 20 20 11 12 14 27 19 20 19 9 9 10 10 13 16 17 19 21 13 15 14 16 18 22 18 23 24 25 26 28 29 30 1.4897 1.3794 1.3524 1.0473 1.3946 1.4892 1.2453 1.2743 1.3384 1.2989 1.2847 1.4566 1.4778 1.531 1.5403 1.1049 1.4407 1.4161 1.455 1.4282 1.4015 1.0917 1.4058 1.104 1.102 1.1019 1.0934 1.1024 1.1024 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 14 19 5 5 6 7 7 8 1 1 1 17 17 19 1 1 13 9 9 12 2 2 13 12 12 18 10 10 14 11 11 11 23 23 24 15 15 16 3 3 4 3 3 3 28 28 29 1 2 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 27 20 6 13 13 8 16 16 17 19 21 19 21 21 13 15 15 12 14 14 13 16 16 18 22 22 14 18 18 23 24 25 24 25 25 16 26 26 4 11 11 28 29 30 29 30 30 119.5982 106.6263 115.8005 120.2066 122.3095 117.479 124.1328 116.4314 119.4055 104.8732 110.3146 109.5398 110.7758 111.602 109.6459 117.8447 123.0531 119.1009 121.1078 118.2979 120.5942 122.1952 120.1405 117.6416 120.305 120.7219 118.9728 122.1747 117.0402 120.7835 110.0712 109.7053 110.0515 108.8526 109.2142 108.9188 121.5297 120.7708 117.6987 124.4749 109.3084 126.1763 109.8933 109.9017 104.7679 109.4225 111.4382 111.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 27 27 20 20 19 19 19 5 5 6 6 7 7 8 8 1 1 1 19 19 19 21 21 21 1 1 17 17 21 21 1 1 15 15 1 1 13 13 9 9 12 12 2 2 13 13 12 12 22 22 10 10 14 1 1 1 1 1 2 2 3 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 12 12 14 14 19 19 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 17 19 21 13 15 13 16 4 11 28 29 30 12 14 12 14 14 18 14 18 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 9 14 9 14 18 22 18 22 2 16 2 16 10 18 10 18 16 26 16 26 15 26 15 173.1584 -67.5228 53.2608 177.6671 -1.9159 -1.634 176.5894 -1.9187 175.8906 60.5419 -59.9289 -179.6325 9.2639 -170.612 -171.543 8.5811 -156.4964 23.0601 25.4251 -155.0184 -178.6559 -58.901 60.9233 62.3351 -177.91 -58.0858 -60.1428 59.612 179.4363 135.7926 -46.4447 -108.5374 69.2254 15.0724 -167.1649 1.5745 -178.5523 -178.8255 1.0476 179.6115 -0.1953 0.0335 -179.7732 -4.1415 177.5929 175.9819 -2.2837 3.7418 -175.7984 -177.9553 2.5045 0.1858 -179.4879 -180.0041 0.3222 178.9259 -1.3907 -1.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.11559999999986 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.740308 0.000000 3.330038 7.057768 0.000000 3.078393 7.005065 2.268635 0.000000 2.373955 4.102542 5.646991 4.809624 0.000000 3.947017 2.511769 7.021520 6.374881 2.159866 0.000000 6.258142 4.001851 6.745374 7.718205 7.055551 6.265083 0.000000 6.295130 2.445313 7.724200 8.191295 6.322707 4.952516 2.163917 0.000000 2.705291 2.895077 5.843865 5.249695 1.208962 1.244795 6.055547 5.156959 0.000000 5.622389 2.783749 6.686289 7.368341 6.085527 5.107691 1.223673 1.213398 5.013854 0.000000 1.471546 6.094502 2.335348 2.488945 3.685594 5.411164 6.988882 7.391615 4.166959 6.562783 0.000000 1.350564 3.685112 3.588944 3.772919 2.793806 3.595328 4.918846 4.990484 2.498055 4.275287 2.452017 0.000000 2.319886 2.421585 4.972175 4.838084 2.301594 2.286130 4.755598 4.214399 1.442037 3.820302 3.704961 1.426647 0.000000 3.636643 1.319264 5.767290 5.887365 3.595716 2.731032 3.588166 2.783995 2.499354 2.514713 4.901270 2.453809 1.433495 0.000000 2.448515 4.153337 3.125589 4.040003 4.197223 4.755534 4.076681 4.736414 3.788928 3.758306 2.916304 1.405359 2.469486 2.835960 0.000000 4.157845 2.339310 5.467945 6.046701 4.768898 4.150714 2.286972 2.304778 3.792663 1.464561 5.131929 2.811309 2.468633 1.421450 2.435161 0.000000 2.321409 7.004168 3.508585 3.035269 3.757844 5.806914 8.383869 8.587090 4.605110 7.860047 1.511889 3.611095 4.591126 5.940547 4.350756 6.403551 0.000000 3.683019 3.628740 4.261327 5.225564 4.988789 4.962745 2.691277 3.565500 4.275487 2.475066 4.299829 2.412618 2.833574 2.449877 1.385460 1.409228 5.715567 0.000000 2.447414 6.627697 1.377529 1.199506 4.590033 6.163793 7.102705 7.706817 4.965894 6.806982 1.537561 3.098760 4.372111 5.411216 3.207501 5.455698 2.511631 4.495337 0.000000 4.601134 7.925160 1.455038 2.714849 6.811520 8.065913 7.192058 8.352644 6.946662 7.285234 3.714345 4.734853 6.029701 6.670063 4.116215 6.223352 4.761781 5.000280 2.417793 0.000000 2.114939 6.272904 2.359117 3.352365 4.334296 5.881917 6.713721 7.320912 4.666357 6.411723 1.114288 2.678823 4.003167 5.029749 2.752069 5.048574 2.208103 4.071091 2.209408 3.811419 0.000000 2.753797 5.246322 2.237469 3.680961 4.882457 5.730153 4.716604 5.684205 4.675625 4.620419 2.627845 2.179764 3.463383 3.929438 1.093674 3.419780 4.130610 2.145668 2.699401 3.249233 2.265703 0.000000 3.316107 8.026025 3.623665 3.403310 4.842960 6.895222 9.123080 9.494392 5.691734 8.698052 2.175389 4.527087 5.610705 6.917914 5.058959 7.261773 1.097731 6.438112 2.875101 4.774646 2.552826 4.633200 0.000000 2.494971 6.821951 4.396923 4.041104 3.392297 5.444322 8.515279 8.539673 4.311263 7.904005 2.167756 3.734333 4.492332 5.859357 4.634892 6.459291 1.102820 5.925712 3.470810 5.734490 2.599967 4.583703 1.781058 0.000000 2.625945 7.130323 3.948700 2.769871 3.606231 5.706993 8.810170 8.864573 4.566987 8.211883 2.178220 3.956379 4.763019 6.155742 4.846294 6.751348 1.104902 6.179432 2.705317 5.015796 3.129316 4.728735 1.781145 1.761021 0.000000 4.602643 4.499102 4.486265 5.775108 6.073711 6.038636 2.345312 3.864627 5.377572 2.657734 4.983465 3.417990 3.935642 3.438199 2.164193 2.161700 6.457999 1.102221 5.014893 5.012763 4.612771 2.481758 7.064048 6.740316 6.982043 0.000000 4.769659 1.064060 7.443476 7.121488 3.601672 1.660795 5.064032 3.444797 2.430914 3.847417 6.209527 3.953544 2.541141 2.000346 4.721026 3.279151 6.915232 4.447804 6.830716 8.375111 6.508194 5.801964 7.979684 6.640958 6.937048 5.403843 0.000000 4.688295 7.439619 2.084189 2.856362 6.737527 7.759545 6.622255 7.753318 6.729819 6.720782 4.118579 4.606121 5.757599 6.246336 3.942729 5.752904 5.278611 4.627829 2.778215 1.094566 4.325885 3.269607 5.480526 6.215233 5.414030 4.621762 7.931563 0.000000 5.053851 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0.99646 0.15536 0.10251 0.27918 1.17444 0.81394 0.75048 0.58897 0.72976 0.93466 0.89326 0.02801 0.09780 0.09430 1.17441 0.81384 0.78535 0.26614 0.82873 0.92907 0.79808 -0.12119 0.04907 0.14915 1.17411 0.81398 0.74259 0.39740 0.92896 0.78433 0.93766 -0.04467 -0.01390 0.23287 1.17438 0.81387 0.78009 0.28038 0.83620 0.93675 0.78664 0.08571 0.06964 0.15655 1.17421 0.81411 0.74247 0.53593 0.95201 0.89420 0.83481 0.13586 -0.03686 0.26264 1.17422 0.81396 0.75457 0.37932 0.84858 0.87791 0.89930 -0.06019 -0.14870 0.21101 1.17417 0.81428 0.72395 0.71535 0.92307 0.87031 0.94614 0.19138 0.13850 0.23372 1.17441 0.81393 0.75686 0.59086 0.90108 0.97725 0.72741 0.11712 0.14684 0.19294 1.17455 0.81390 0.80638 0.22627 0.78831 0.81446 0.87879 0.14559 0.05105 0.07087 1.17433 0.81431 0.75387 0.66983 0.92596 0.84930 0.87491 0.16920 0.14269 0.13284 0.50770 0.22663 0.50660 0.18457 0.50933 0.26911 0.50549 0.24206 0.50396 0.23381 0.50157 0.20706 0.41847 0.17414 0.51295 0.23995 0.51135 0.23730 0.51387 0.24706 7.0175 -1.7968 -2.7625 7.7527 -122.2918 -125.6872 -111.6156 -19.7472 -2.2767 -2.2812 -2.4270 -5.8223 8.2492 -19.7472 -2.2767 -2.2812 91.1457 -25.6785 11.6350 48.1492 18.4033 -36.3209 -18.6210 4.8645 1.2961 -24.8582 -5031.4752 -2517.5624 -410.9201 -491.7571 256.3919 -297.3442 117.8290 222.5580 101.5698 -1195.5687 -890.1821 -430.1566 4.1316 107.3429 -46.9071 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 0 276.11559999999986 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872165 0.000000 3.558598 7.424510 0.000000 2.970694 6.649550 2.337084 0.000000 2.565982 4.139386 6.073119 4.897350 0.000000 4.164868 2.462843 7.423012 6.189471 2.265205 0.000000 6.353976 4.123207 6.960585 7.179885 7.199367 6.342425 0.000000 6.468137 2.699076 8.131191 7.987062 6.495844 5.126574 2.282601 0.000000 2.837881 2.870701 6.188529 5.082853 1.274293 1.338366 6.109031 5.285221 0.000000 5.706022 2.896494 6.977820 6.961068 6.188039 5.173054 1.298874 1.284731 5.041738 0.000000 1.489699 6.213035 2.395423 2.487484 3.937743 5.651693 7.007801 7.498105 4.326515 6.584030 0.000000 1.379409 3.760417 3.910698 3.519411 2.892262 3.711164 5.001727 5.117437 2.523026 4.326741 2.480296 0.000000 2.415559 2.458223 5.298438 4.557873 2.393649 2.389945 4.809423 4.341489 1.456570 3.847302 3.791010 1.440720 0.000000 3.754191 1.352439 6.122737 5.551589 3.676657 2.771595 3.650474 2.915860 2.499560 2.543967 4.994666 2.515218 1.454962 0.000000 2.457422 4.221042 3.450065 3.742941 4.301280 4.850265 4.130312 4.798924 3.804947 3.768779 2.889889 1.416101 2.462827 2.870078 0.000000 4.230059 2.410130 5.788536 5.662520 4.851294 4.198324 2.362193 2.387248 3.791213 1.477841 5.159956 2.851382 2.466761 1.428231 2.449779 0.000000 2.394585 7.247831 3.384351 3.159453 4.139544 6.212767 8.483759 8.801994 4.914516 7.975230 1.531008 3.704927 4.792467 6.146404 4.369917 6.519585 0.000000 3.724019 3.692573 4.571631 4.865748 5.085950 5.030181 2.739406 3.593226 4.280701 2.459553 4.291170 2.443900 2.824436 2.464028 1.401540 1.405833 5.764659 0.000000 2.486935 6.625663 1.394649 1.245294 4.857124 6.297395 6.911453 7.759057 5.065452 6.704648 1.540269 3.085682 4.380654 5.398748 3.121365 5.374447 2.527718 4.389926 0.000000 4.826119 8.274335 1.489228 2.765895 7.230801 8.416737 7.388042 8.827681 7.265992 7.607059 3.783117 5.053867 6.342639 7.019995 4.468449 6.567049 4.639488 5.354425 2.443519 0.000000 2.130984 6.438232 2.408489 3.337463 4.560094 6.157550 6.804663 7.389576 4.836454 6.454248 1.104918 2.735538 4.111878 5.155864 2.751294 5.106730 2.193264 4.090055 2.176610 3.896536 0.000000 2.734833 5.311640 2.559433 3.470846 4.998900 5.834821 4.746877 5.717926 4.702413 4.613156 2.558654 2.185537 3.461360 3.961242 1.091658 3.426617 4.075597 2.153667 2.607419 3.623403 2.195506 0.000000 3.374556 8.245580 3.273539 3.503712 5.242912 7.306835 9.144052 9.645593 6.001731 8.748312 2.173199 4.594477 5.788732 7.090022 5.028900 7.325551 1.103957 6.426663 2.792043 4.411842 2.537088 4.518798 0.000000 2.612920 7.231125 4.276841 4.157996 3.888997 6.055581 8.751326 8.841096 4.784455 8.129049 2.167083 3.895270 4.823075 6.199431 4.689513 6.677380 1.102027 6.035742 3.483371 5.624057 2.527186 4.517543 1.794276 0.000000 2.635428 7.275320 3.868387 2.931361 3.918302 5.999625 8.827999 9.067775 4.786084 8.275064 2.171422 3.980366 4.881096 6.280478 4.826062 6.806050 1.101921 6.184052 2.756295 4.920953 3.100897 4.667965 1.798231 1.793361 0.000000 4.625370 4.551650 4.757132 5.407533 6.164676 6.090727 2.366919 3.835139 5.373674 2.609404 4.946452 3.439879 3.917563 3.437079 2.174368 2.144972 6.461693 1.093407 4.876264 5.357183 4.600549 2.489780 6.994590 6.788514 6.953676 0.000000 4.750429 1.047259 7.644085 6.634972 3.495542 1.506986 5.139410 3.718943 2.276028 3.926817 6.188484 3.869962 2.438169 1.932966 4.643121 3.258870 7.038629 4.394506 6.691398 8.547661 6.539003 5.720424 8.090337 6.960328 6.954551 5.351621 0.000000 4.916125 7.766158 2.133122 2.744192 7.174104 8.091580 6.720643 8.240092 7.045590 7.007583 4.162823 4.909114 6.058337 6.574293 4.254762 6.065931 5.193024 4.938899 2.734666 1.102358 4.367304 3.578152 5.161282 6.170046 5.359445 4.906138 8.093315 0.000000 5.216597 8.930176 2.133225 2.758602 7.504027 8.826905 8.349664 9.702527 7.675976 8.508563 4.115151 5.659323 6.916455 7.716592 5.291490 7.408426 4.647491 6.268157 2.730370 1.102354 4.415225 4.512171 4.297025 5.705278 4.759488 6.365271 9.102064 1.799598 0.000000 5.581014 8.942612 2.063296 3.827107 8.072180 9.247338 7.636943 9.230832 8.079449 7.981829 4.454723 5.733959 7.064691 7.653722 4.959735 7.044693 5.314187 5.737353 3.319085 1.098056 4.317982 3.993587 4.956188 6.225539 5.744965 5.556233 9.296015 1.818173 1.817012 0.000000 0.4657081 0.2235462 0.1618402 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8535 LenP2D= 27620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.45D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1096.24334324298 -1096.33188471670 -0.088541473721 -1093.58919310818 2.742691608527 -1096.42466345154 -2.835470343358 -1096.03515543217 0.389508019369 -1096.81123058926 -0.776075157092 -1096.81577764544 -0.004547056184 -1096.83090075933 -0.015123113888 -1096.83510443009 -0.004203670762 -1096.83542103010 -0.000316600003 -1096.83549263283 -0.000071602735 -1096.83552924725 -0.000036614414 -1096.83560562389 -0.000076376646 -1096.83562027215 -0.000014648260 -1096.83562175964 -0.000001487490 -1096.83556989451 0.000051865129 -1096.83557017055 -0.000000276038 -1096.83557008372 0.000000086829 -1096.83557021028 -0.000000126558 -1096.83557028585 -0.000000075567 -1096.83557028885 -0.000000002999 -1096.83557028909 -0.000000000242 -1096.83557028915 -0.000000000061 -1096.83557028913 0.000000000020 -1096.83557029 24 1.093950737296e+03 -5.824346091750e+03 2.007152345210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76089278e+00 -7.06914058e-01 -1.08683637e+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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015303356 0.000067314 -0.004014391 -0.036340382 0.047209264 0.014570936 -0.003503414 -0.008489622 -0.015154089 0.022415689 0.034332132 0.058138422 0.072302967 0.063792421 -0.020809758 -0.083047351 0.042846503 0.029336787 0.012387985 -0.099122025 -0.010343046 -0.089513293 0.037522074 0.028372789 -0.001267358 -0.074016636 -0.003535817 0.058616897 0.039066686 -0.014194405 0.001161714 0.008096597 -0.000788068 -0.009476049 0.005733212 0.003897489 -0.000071374 -0.028036445 -0.001235870 0.009838613 -0.001045532 -0.003153730 0.011878824 -0.002141488 -0.004522901 0.021328410 0.003370978 -0.005974573 0.008522159 0.013589068 -0.005493147 -0.013397121 -0.012828647 0.002397117 -0.022533413 -0.025366246 -0.058509405 0.002508090 -0.007997737 -0.001985620 0.004616738 0.002006890 0.006344453 -0.001039858 0.002074300 0.000287664 0.003660031 -0.002511064 -0.001805178 -0.001569165 -0.003314482 -0.001824667 -0.000843776 -0.004328981 0.001745416 -0.001514785 0.005756420 0.000852465 0.012852938 -0.028212097 -0.006199461 -0.000135287 -0.003015012 0.006095937 0.004132091 -0.000178091 0.003346742 0.002726126 -0.004859756 0.004157909 0.099122025 0.027492417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.88182807232 -1096.88184815773 -0.000020085417 -1096.88184710728 0.000001050458 -1096.88184826746 -0.000001160186 -1096.88184832705 -0.000000059586 -1096.88184837139 -0.000000044345 -1096.88184837711 -0.000000005717 -1096.88184837774 -0.000000000627 -1096.88184837775 -0.000000000019 -1096.88184837779 -0.000000000033 -1096.88184838 10 1.092335778685e+03 -5.755479325219e+03 1.973701939049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850842 -18.848655 -18.828138 -18.824286 -18.821609 -18.803925 -18.801483 -18.800573 -14.240902 -14.217235 -10.066893 -10.043360 -10.039819 -10.018334 -10.012949 -9.993814 -9.980944 -9.970139 -9.956389 -9.925811 -1.134943 -1.113108 -1.050764 -1.030092 -1.022916 -0.971941 -0.970180 -0.956129 -0.847797 -0.795857 -0.767231 -0.746629 -0.695373 -0.681877 -0.660351 -0.628899 -0.606447 -0.579739 -0.546263 -0.525870 -0.521312 -0.515797 -0.506029 -0.496103 -0.494369 -0.478363 -0.471462 -0.464933 -0.459032 -0.441525 -0.439308 -0.428117 -0.421014 -0.413427 -0.406218 -0.397237 -0.384195 -0.381567 -0.367899 -0.364693 -0.355860 -0.343792 -0.333730 -0.322673 -0.296796 -0.292427 -0.282045 -0.275979 -0.268583 -0.263921 -0.261267 -0.257268 -0.247375 -0.234993 -0.161835 -0.138697 -0.095609 -0.075276 -0.062999 -0.008369 0.010051 0.032127 0.042061 0.056561 0.063080 0.069673 0.080128 0.087654 0.093601 0.111279 0.118401 0.129793 0.131103 0.135461 0.140273 0.143209 0.152706 0.157550 0.162742 0.173634 0.177843 0.190392 0.194775 0.205602 0.208031 0.215729 0.226598 0.230344 0.241109 0.245878 0.248981 0.261756 0.263053 0.276115 0.288156 0.297060 0.312646 0.317572 0.326928 0.331459 0.339169 0.342050 0.345092 0.354286 0.365226 0.371343 0.388666 0.396804 0.414225 0.424883 0.431395 0.444124 0.449522 0.468831 0.469809 0.482046 0.501539 0.512110 0.519268 0.530093 0.535884 0.543150 0.566268 0.578803 0.586616 0.596143 0.629292 0.635807 0.645028 0.648925 0.654892 0.677075 0.689632 0.698986 0.714817 0.724493 0.742320 0.751519 0.763492 0.782614 0.804903 0.813415 0.822067 0.828756 0.834878 0.845597 0.867289 0.875785 0.894042 0.925573 0.940871 0.948179 0.972844 0.997485 1.017719 1.022693 1.039631 1.049582 1.060580 1.072590 1.075537 1.077907 1.088835 1.101583 1.154304 1.176892 1.225912 1.276587 1.316698 1.333042 1.381823 1.397940 1.546433 1.571578 1.649853 1.684358 1.706609 1.731701 1.764196 1.832995 22.187573 22.374556 22.474194 22.512466 22.523596 22.533251 22.597463 22.599335 22.646151 22.722674 31.306404 31.342647 41.427745 41.447909 41.468583 41.499983 41.513328 41.520460 41.545362 41.548714 29.114742 29.115983 29.116099 29.116587 29.114735 29.116551 29.116589 29.116962 22.047355 22.047210 15.956004 15.955895 15.956072 15.958405 15.953882 15.953278 15.958393 15.953640 15.953276 15.955363 2.470066 2.490001 2.466165 2.568338 2.529578 2.832610 2.842195 2.819842 1.721241 1.881282 1.780502 1.828646 1.664151 2.001098 1.998057 1.628058 1.835079 1.998582 1.953611 1.851609 2.016656 1.708404 1.435781 2.202705 1.641341 2.019335 1.875492 1.767584 2.007419 2.202836 2.234853 1.556956 1.682016 1.403887 1.514386 1.564777 1.545531 1.344906 1.675261 1.396513 2.256314 1.936913 2.198659 1.628848 2.301416 2.462936 2.475961 2.041029 2.478522 2.289349 2.666550 2.385555 1.983506 2.527953 2.533033 2.617255 2.323047 1.901421 2.099171 2.479058 2.411559 2.427457 3.162806 2.085262 1.865453 1.407388 1.542907 2.709979 1.695045 2.005055 2.021123 2.285060 1.753476 1.975360 1.736058 1.462349 1.468634 1.626418 1.689960 2.049198 2.543125 1.761877 2.224057 1.531857 1.769607 1.594953 2.295034 1.873792 1.605915 1.538957 1.809381 1.811366 1.825596 1.830032 1.574461 2.275274 2.201647 2.053511 2.167898 2.361528 2.290620 1.910511 2.011737 1.844361 2.029448 1.823147 2.195231 2.051182 1.916450 1.980732 1.759058 2.392600 2.161848 2.170334 2.954676 2.437219 2.568293 2.393688 2.237363 2.139859 2.585987 2.221226 2.823051 2.291072 2.135580 2.170473 2.559141 2.559956 2.574623 2.545040 2.536224 2.498650 2.351971 2.432065 2.491937 2.386353 2.349916 2.371091 2.437321 2.679986 2.496098 2.766744 2.632409 2.605297 2.590900 2.686637 2.668485 2.709940 2.759671 2.798675 2.822964 2.758757 2.678232 2.916363 2.540645 2.649418 2.846337 2.790518 2.861028 2.693206 2.644789 2.907476 2.791844 2.909393 3.016304 3.061555 2.987603 2.800598 3.508549 3.445520 3.978011 3.112062 4.951930 4.946105 5.126062 5.246836 5.359214 5.348535 5.211787 5.426360 57.413790 57.406891 57.391107 57.399780 57.407644 57.407748 57.395911 57.385523 57.396564 57.384896 80.065880 80.066299 105.851085 105.851402 105.848089 105.844910 105.839654 105.839582 105.839292 105.840616 1.092335778685D+03 PT12227.800S 2018-04-20T14:22:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.210932 -0.349809 -0.274633 -0.156568 -0.119093 -0.267673 -0.201985 -0.138930 0.059672 0.031067 -0.105625 0.327356 0.046669 0.079792 -0.309373 0.250019 -0.730873 -0.398702 0.229832 -0.507242 0.265668 0.308835 0.221565 0.252453 0.262230 0.291372 0.407388 0.247101 0.251351 0.239070 0.00000 -18.80392 -18.80148 -18.80057 -14.24090 -14.21724 -10.06689 -10.04336 -10.03982 -10.01833 -10.01295 -9.99381 -9.98094 -9.97014 -9.95639 -9.92581 -1.13494 -1.11311 -1.05076 -1.03009 -1.02292 -0.97194 -0.97018 -0.95613 -0.84780 -0.79586 -0.76723 -0.74663 -0.69537 -0.68188 -0.66035 -0.62890 -0.60645 -0.57974 -0.54626 -0.52587 -0.52131 -0.51580 -0.50603 -0.49610 -0.49437 -0.47836 -0.47146 -0.46493 -0.45903 -0.44153 -0.43931 -0.42812 -0.42101 -0.41343 -0.40622 -0.39724 -0.38420 -0.38157 -0.36790 -0.36469 -0.35586 -0.34379 -0.33373 -0.32267 -0.29680 -0.29243 -0.28204 -0.27598 -0.26858 -0.26392 -0.26127 -0.25727 -0.24738 -0.23499 -0.16184 -0.13870 -0.09561 -0.07528 -0.06300 -0.00837 0.01005 0.03213 0.04206 0.05656 0.06308 0.06967 0.08013 0.08765 0.09360 0.11128 0.11840 0.12979 0.13110 0.13546 0.14027 0.14321 0.15271 0.15755 0.16274 0.17363 0.17784 0.19039 0.19477 0.20560 0.20803 0.21573 0.22660 0.23034 0.24111 0.24588 0.24898 0.26176 0.26305 0.27611 0.28816 0.29706 0.31265 0.31757 0.32693 0.33146 0.33917 0.34205 0.34509 0.35429 0.36523 0.37134 0.38867 0.39680 0.41422 0.42488 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85921 0.95239 0.91431 0.97675 1.18764 1.25359 0.17027 0.33663 0.42457 1.13234 0.85932 0.95552 0.90040 1.11969 1.14005 1.18663 0.32898 0.26418 0.43791 1.13242 0.85926 0.95289 0.89380 1.18618 1.04137 1.18157 0.40394 0.22200 0.40214 1.13256 0.85909 0.98211 0.85034 1.06415 1.23403 1.07025 0.37562 0.41026 0.21188 1.13279 0.85874 0.99805 0.93103 1.04964 1.18447 1.04527 0.27057 0.32792 0.33863 1.13271 0.85892 0.97878 0.95262 0.95741 1.27386 1.07185 0.23031 0.43798 0.37900 1.13277 0.85883 0.99066 0.93045 1.34388 0.89749 1.04305 0.44241 0.20475 0.37059 1.13279 0.85877 0.99672 0.92783 0.94186 1.29698 1.03777 0.21196 0.39650 0.35929 1.15965 0.83050 0.88988 0.65567 0.94791 0.99245 0.96934 0.09895 0.16948 0.25618 1.15965 0.83050 0.89281 0.64550 0.97437 0.96457 0.97222 0.12099 0.11898 0.30708 1.17445 0.81396 0.74883 0.59224 0.72999 0.91239 0.90503 0.02944 0.10633 0.09123 1.17445 0.81390 0.78213 0.29317 0.81976 0.91507 0.79612 -0.12006 0.06136 0.14444 1.17420 0.81402 0.74439 0.41745 0.92043 0.76649 0.92751 -0.07643 -0.05098 0.22206 1.17443 0.81389 0.77638 0.33022 0.82493 0.92352 0.78408 0.08805 0.08243 0.15502 1.17424 0.81414 0.74337 0.54468 0.93994 0.88995 0.83408 0.14529 -0.03167 0.26285 1.17426 0.81398 0.75628 0.37862 0.84551 0.86838 0.89423 -0.08695 -0.17104 0.19767 1.17420 0.81428 0.72579 0.71716 0.90366 0.87375 0.94915 0.16897 0.14208 0.23336 1.17441 0.81393 0.75832 0.59490 0.89316 0.97781 0.73173 0.11268 0.14612 0.19451 1.17464 0.81391 0.80630 0.25479 0.76057 0.79549 0.88331 0.15471 0.07356 0.04972 1.17437 0.81432 0.75272 0.68062 0.91090 0.86109 0.85544 0.16827 0.15478 0.13047 0.51143 0.22966 0.51105 0.19982 0.50618 0.26999 0.50620 0.24197 0.50485 0.23512 0.50449 0.20262 0.43667 0.19091 0.50865 0.23887 0.50892 0.23980 0.51193 0.24556 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 O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.207743 -0.325031 -0.275576 -0.190292 -0.137120 -0.273437 -0.214891 -0.160469 0.030004 0.013332 -0.103900 0.319672 0.140849 0.047040 -0.316875 0.329049 -0.702399 -0.397573 0.233006 -0.502967 0.258918 0.289133 0.223838 0.251834 0.260031 0.292886 0.372421 0.252477 0.251277 0.242507 0.00000 3.32090510e+00 -8.54855937e-01 -1.23931206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4409 -2.1728 -3.1500 9.2678 -119.2933 -127.7165 -113.4328 -17.4479 -2.0264 -1.3039 0.8543 -7.5690 6.7147 -17.4479 -2.0264 -1.3039 170.2039 -35.1162 10.7598 64.4105 15.6380 -20.0615 -13.8908 3.5289 -4.4422 -25.1963 -5134.0015 -2611.2836 -435.0560 -451.8016 268.2068 -244.3602 109.6858 207.4213 77.3701 -1231.0552 -923.0013 -453.3765 -18.3262 129.9839 -27.1415 0 -1096.8818484 6.14E-9 3.428E-5 0.6351319,-5.6273396,4.9922077,-12.9720693,-1.5065519,-0.969413 C01 [X(C10H10N2O8)] 3.3209051 -0.8548559 -1.2393121 @ -0.000028518 0.000029224 0.000022744 -0.000031588 0.000071211 0.000007543 -0.000043655 0.000086468 0.000034885 -0.000004117 0.000008870 0.000008833 0.000010780 0.000018194 -0.000018022 0.000071740 -0.000025014 -0.000031901 -0.000016668 -0.000024471 0.000004759 -0.000071532 0.000000275 0.000001191 -0.000092655 0.000021136 0.000063338 0.000117644 0.000029181 -0.000014997 0.000036197 -0.000000316 -0.000029722 0.000035558 -0.000038939 -0.000010888 -0.000054177 -0.000019026 0.000006570 0.000095588 0.000035909 -0.000025941 0.000002445 0.000021391 0.000010128 -0.000043340 -0.000067607 0.000003212 0.000003905 -0.000021982 0.000004251 -0.000019940 0.000021119 0.000003814 0.000040222 -0.000092730 -0.000020813 0.000020455 0.000009349 0.000009320 -0.000005449 0.000000623 -0.000002727 -0.000011920 -0.000006315 -0.000011597 -0.000009539 0.000003398 -0.000001442 -0.000002913 0.000011556 0.000008978 -0.000001092 0.000010880 0.000000248 0.000012115 -0.000001656 -0.000003848 -0.000004936 -0.000067723 0.000004351 -0.000002448 -0.000008780 -0.000014295 -0.000005392 -0.000001689 -0.000006189 0.000003229 -0.000002537 -0.000001783 276.11559999999986 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000299031 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H10N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.11559999999986 0 1 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16637.inp" -scrdir="/scratch/" chk=000299031-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 000299031 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000050 0.144605 0.028470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.644201e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.5597875791 220 520 220 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 30 30 30 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 0 276.11559999999986 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872165 0.000000 3.558599 7.424510 0.000000 2.970694 6.649550 2.337084 0.000000 2.565981 4.139386 6.073118 4.897350 0.000000 4.164867 2.462843 7.423013 6.189471 2.265207 0.000000 6.353976 4.123206 6.960585 7.179884 7.199367 6.342424 0.000000 6.468137 2.699076 8.131191 7.987062 6.495845 5.126574 2.282601 0.000000 2.837880 2.870701 6.188529 5.082853 1.274293 1.338366 6.109030 5.285222 0.000000 5.706022 2.896494 6.977820 6.961068 6.188039 5.173053 1.298874 1.284731 5.041738 0.000000 1.489700 6.213036 2.395423 2.487484 3.937742 5.651693 7.007801 7.498105 4.326515 6.584030 0.000000 1.379409 3.760418 3.910698 3.519411 2.892261 3.711164 5.001727 5.117438 2.523026 4.326742 2.480296 0.000000 2.415558 2.458223 5.298438 4.557872 2.393649 2.389946 4.809423 4.341489 1.456570 3.847302 3.791010 1.440720 0.000000 3.754191 1.352440 6.122737 5.551589 3.676657 2.771595 3.650473 2.915860 2.499560 2.543967 4.994665 2.515218 1.454962 0.000000 2.457422 4.221043 3.450064 3.742940 4.301280 4.850265 4.130312 4.798924 3.804947 3.768780 2.889888 1.416101 2.462827 2.870078 0.000000 4.230059 2.410130 5.788536 5.662519 4.851294 4.198323 2.362193 2.387248 3.791212 1.477841 5.159956 2.851382 2.466760 1.428231 2.449779 0.000000 2.394585 7.247831 3.384352 3.159453 4.139543 6.212767 8.483759 8.801994 4.914516 7.975230 1.531008 3.704926 4.792467 6.146403 4.369916 6.519585 0.000000 3.724018 3.692573 4.571630 4.865747 5.085950 5.030181 2.739406 3.593226 4.280701 2.459554 4.291170 2.443900 2.824436 2.464028 1.401541 1.405834 5.764658 0.000000 2.486935 6.625663 1.394649 1.245295 4.857124 6.297395 6.911453 7.759057 5.065452 6.704647 1.540269 3.085681 4.380654 5.398747 3.121365 5.374446 2.527718 4.389925 0.000000 4.826120 8.274335 1.489227 2.765895 7.230800 8.416737 7.388042 8.827681 7.265992 7.607059 3.783117 5.053866 6.342638 7.019995 4.468448 6.567049 4.639488 5.354425 2.443519 0.000000 2.130985 6.438232 2.408489 3.337463 4.560093 6.157551 6.804662 7.389576 4.836454 6.454248 1.104918 2.735538 4.111877 5.155863 2.751294 5.106730 2.193263 4.090055 2.176609 3.896536 0.000000 2.734834 5.311640 2.559433 3.470846 4.998900 5.834822 4.746877 5.717926 4.702413 4.613156 2.558654 2.185537 3.461360 3.961242 1.091658 3.426618 4.075597 2.153667 2.607419 3.623403 2.195507 0.000000 3.374556 8.245580 3.273539 3.503712 5.242911 7.306835 9.144052 9.645593 6.001730 8.748311 2.173199 4.594476 5.788732 7.090021 5.028899 7.325550 1.103957 6.426662 2.792043 4.411842 2.537088 4.518798 0.000000 2.612921 7.231126 4.276841 4.157996 3.888997 6.055582 8.751325 8.841097 4.784455 8.129050 2.167083 3.895270 4.823076 6.199431 4.689513 6.677380 1.102026 6.035742 3.483371 5.624057 2.527186 4.517543 1.794276 0.000000 2.635428 7.275320 3.868387 2.931361 3.918302 5.999625 8.827999 9.067775 4.786084 8.275064 2.171422 3.980366 4.881096 6.280478 4.826062 6.806050 1.101921 6.184052 2.756295 4.920952 3.100897 4.667965 1.798231 1.793360 0.000000 4.625370 4.551650 4.757131 5.407533 6.164675 6.090727 2.366919 3.835139 5.373675 2.609404 4.946452 3.439879 3.917563 3.437080 2.174369 2.144973 6.461693 1.093407 4.876264 5.357182 4.600549 2.489780 6.994590 6.788515 6.953676 0.000000 4.750429 1.047259 7.644084 6.634972 3.495543 1.506985 5.139409 3.718943 2.276029 3.926816 6.188484 3.869963 2.438170 1.932966 4.643122 3.258869 7.038629 4.394506 6.691398 8.547660 6.539003 5.720425 8.090337 6.960328 6.954551 5.351621 0.000000 4.916125 7.766158 2.133121 2.744192 7.174104 8.091580 6.720643 8.240093 7.045590 7.007583 4.162823 4.909114 6.058337 6.574293 4.254762 6.065931 5.193024 4.938899 2.734666 1.102358 4.367303 3.578151 5.161282 6.170046 5.359445 4.906138 8.093315 0.000000 5.216598 8.930177 2.133224 2.758602 7.504027 8.826905 8.349664 9.702527 7.675977 8.508563 4.115151 5.659323 6.916455 7.716592 5.291490 7.408427 4.647491 6.268156 2.730370 1.102354 4.415224 4.512171 4.297024 5.705277 4.759488 6.365271 9.102064 1.799598 0.000000 5.581014 8.942612 2.063296 3.827106 8.072179 9.247338 7.636943 9.230832 8.079449 7.981829 4.454723 5.733959 7.064691 7.653721 4.959735 7.044693 5.314187 5.737352 3.319085 1.098056 4.317982 3.993587 4.956188 6.225539 5.744965 5.556232 9.296015 1.818172 1.817011 0.000000 C10H10N2O8 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 0 276.11559999999986 AuxInfo=1/0/N:17,20,18,15,11,16,12,13,14,19,10,9,2,4,7,8,5,6,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:30OOOO1O1O1O1O1NNCC3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s1;s9s12;s2s13;s12;s10s14;s11;s15s16;s3s4s11;s3;s11;s15;s17;s17;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4657081 0.2235462 0.1618402 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= 9870 NPrTT= 51810 LenC2= 8535 LenP2D= 27620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.45D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1096.23122680997 -1096.30284340289 -0.071616592920 -1093.92610702028 2.376736382618 -1096.29767891077 -2.371571890490 -1095.92238913267 0.375289778098 -1096.86352676755 -0.941137634881 -1096.86435291590 -0.000826148347 -1096.87736419565 -0.013011279755 -1096.88038003129 -0.003015835643 -1096.88151209921 -0.001132067915 -1096.88167879988 -0.000166700667 -1096.88169554987 -0.000016749992 -1096.88172354844 -0.000027998572 -1096.88175007409 -0.000026525655 -1096.88175863916 -0.000008565069 -1096.88182482108 -0.000066181912 -1096.88182279006 0.000002031019 -1096.88182514620 -0.000002356147 -1096.88182516351 -0.000000017308 -1096.88182537185 -0.000000208344 -1096.88182539400 -0.000000022145 -1096.88182540400 -0.000000009999 -1096.88182540496 -0.000000000957 -1096.88182540505 -0.000000000091 -1096.88182540504 0.000000000007 -1096.88182541 25 1.092335948822e+03 -5.755479785620e+03 1.973702223814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.16D-14 1.08D-09 XBig12= 7.45D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.16D-14 1.08D-09 XBig12= 1.15D+03 9.38D+00. 90 vectors produced by pass 2 Test12= 1.16D-14 1.08D-09 XBig12= 2.31D+00 1.79D-01. 90 vectors produced by pass 3 Test12= 1.16D-14 1.08D-09 XBig12= 2.91D-03 7.72D-03. 77 vectors produced by pass 4 Test12= 1.16D-14 1.08D-09 XBig12= 8.15D-07 9.20D-05. 23 vectors produced by pass 5 Test12= 1.16D-14 1.08D-09 XBig12= 8.18D-11 9.82D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.08D-09 XBig12= 3.31D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.750 11.303 196.842 -14.642 7.748 89.939 491.971 15.841 461.416 -59.437 30.582 174.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041S 2018-04-20T14:31:03.000+02:00 -18.85083 -18.84866 -18.82813 -18.82429 -18.82161 -18.80392 -18.80148 -18.80058 -14.24090 -14.21723 -10.06688 -10.04336 -10.03982 -10.01834 -10.01294 -9.99381 -9.98094 -9.97014 -9.95638 -9.92580 -1.13494 -1.11311 -1.05077 -1.03009 -1.02291 -0.97194 -0.97018 -0.95613 -0.84780 -0.79586 -0.76723 -0.74663 -0.69537 -0.68187 -0.66035 -0.62890 -0.60645 -0.57974 -0.54626 -0.52587 -0.52131 -0.51580 -0.50603 -0.49610 -0.49437 -0.47836 -0.47146 -0.46493 -0.45903 -0.44153 -0.43931 -0.42811 -0.42101 -0.41343 -0.40622 -0.39724 -0.38420 -0.38157 -0.36790 -0.36469 -0.35586 -0.34379 -0.33373 -0.32267 -0.29680 -0.29243 -0.28204 -0.27598 -0.26858 -0.26392 -0.26126 -0.25727 -0.24737 -0.23499 -0.16183 -0.13870 -0.09561 -0.07527 -0.06300 -0.00837 0.01005 0.03213 0.04206 0.05656 0.06309 0.06968 0.08013 0.08766 0.09361 0.11128 0.11841 0.12979 0.13111 0.13547 0.14028 0.14322 0.15272 0.15756 0.16275 0.17364 0.17785 0.19038 0.19474 0.20562 0.20805 0.21574 0.22662 0.23036 0.24115 0.24589 0.24901 0.26179 0.26306 0.27611 0.28814 0.29708 0.31265 0.31758 0.32692 0.33146 0.33917 0.34207 0.34510 0.35431 0.36520 0.37132 0.38868 0.39686 0.41425 0.42492 0.43144 0.44413 0.44949 0.46885 0.46984 0.48205 0.50151 0.51210 0.51928 0.53009 0.53587 0.54316 0.56626 0.57879 0.58659 0.59613 0.62931 0.63580 0.64500 0.64891 0.65489 0.67707 0.68963 0.69901 0.71480 0.72449 0.74232 0.75150 0.76348 0.78265 0.80490 0.81339 0.82208 0.82877 0.83487 0.84560 0.86726 0.87579 0.89402 0.92556 0.94087 0.94818 0.97284 0.99749 1.01773 1.02272 1.03964 1.04962 1.06057 1.07259 1.07555 1.07793 1.08885 1.10161 1.15426 1.17689 1.22594 1.27660 1.31671 1.33305 1.38177 1.39791 1.54645 1.57159 1.64989 1.68436 1.70662 1.73171 1.76418 1.83303 22.18758 22.37456 22.47420 22.51247 22.52360 22.53325 22.59747 22.59934 22.64615 22.72268 31.30641 31.34265 41.42775 41.44791 41.46858 41.49999 41.51333 41.52046 41.54537 41.54872 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 O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.207729 -0.325006 -0.275626 -0.190312 -0.137163 -0.273447 -0.214876 -0.160459 0.030076 0.013326 -0.103924 0.319711 0.140813 0.046955 -0.316818 0.328936 -0.702387 -0.397469 0.233081 -0.502896 0.258962 0.289103 0.223817 0.251822 0.260024 0.292858 0.372431 0.252461 0.251254 0.242481 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 O O O N N C C C C C C C C C C -0.207729 0.047425 -0.275626 -0.190312 -0.137163 -0.273447 -0.214876 -0.160459 0.030076 0.013326 0.155039 0.319711 0.140813 0.046955 -0.027715 0.328936 0.033276 -0.104611 0.233081 0.243300 0.00000 3.36263765e+00 -1.01531082e+00 -9.78969725e-01 2.21749773e+02 1.13032888e+01 1.96842045e+02 -1.46420437e+01 7.74844032e+00 8.99393092e+01 -6.7713 -0.0007 0.0002 0.0003 2.7985 6.5238 24.5121 29.7970 36.6398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4646 29.7858 36.6186 42.3321 45.0113 85.3926 88.4724 106.2683 115.4541 152.0788 186.8420 196.2451 207.8447 229.5119 247.0917 259.5703 286.5058 302.7469 316.2238 343.8498 359.0778 396.9552 423.7700 447.1005 480.2338 494.4298 570.7828 609.3788 635.4756 653.4267 657.7518 671.9346 699.2550 710.7415 727.4681 739.0988 754.4856 801.8947 823.4532 845.3281 859.2589 928.1325 933.7293 972.6536 1013.3495 1037.7156 1072.2856 1076.7814 1107.9215 1115.2598 1124.9993 1141.1899 1150.1925 1180.2157 1203.0592 1219.6698 1275.6387 1314.7606 1322.9697 1334.8300 1358.2396 1375.3383 1393.4317 1397.0719 1423.1654 1424.1127 1453.9568 1461.3629 1462.6281 1472.3899 1511.5602 1591.3982 1599.9849 1663.9112 2633.0651 3007.8099 3011.9289 3038.7280 3109.9718 3117.4218 3124.7987 3161.2025 3172.0482 3188.0779 7.1177 6.0128 5.6970 10.8276 11.8109 1.7035 2.0864 7.4529 5.2600 4.0695 9.6497 2.6363 3.0293 1.6183 4.1170 5.2908 6.2952 6.0305 8.5241 8.4300 8.8319 6.6916 7.2630 7.4552 5.0374 5.4702 9.0966 8.4143 4.5519 5.1873 5.5858 7.0679 7.4245 7.5383 9.3213 7.3514 11.9372 3.6091 1.5325 5.6235 7.4771 5.3001 1.0661 1.3622 2.0726 7.0537 2.8951 2.2110 3.9883 1.2817 7.3864 2.4276 1.4397 2.1508 3.1775 2.5532 2.7555 1.5268 1.6516 3.2813 7.6786 5.4084 3.8003 1.3773 2.8443 1.1721 1.0489 1.0423 1.0511 1.0543 2.5363 7.3601 4.7691 9.3723 1.0694 1.0353 1.0294 1.0859 1.0998 1.1051 1.1018 1.1054 1.0887 1.0966 0.0025 0.0031 0.0045 0.0114 0.0141 0.0073 0.0096 0.0496 0.0413 0.0555 0.1985 0.0598 0.0771 0.0502 0.1481 0.2100 0.3045 0.3257 0.5022 0.5872 0.6709 0.6212 0.7685 0.8781 0.6845 0.7879 1.7461 1.8410 1.0830 1.3049 1.4238 1.8801 2.1389 2.2436 2.9064 2.3660 4.0036 1.3673 0.6122 2.3676 3.2526 2.6900 0.5477 0.7593 1.2540 4.4753 1.9612 1.5104 2.8844 0.9392 5.5079 1.8627 1.1222 1.7651 2.7096 2.2378 2.6418 1.5550 1.7032 3.4447 8.3461 6.0275 4.3475 1.5839 3.3942 1.4006 1.3064 1.3114 1.3249 1.3467 3.4143 10.9823 7.1931 15.2882 4.3684 5.5185 5.5022 5.9079 6.2674 6.3279 6.3388 6.5083 6.4544 6.5667 1.5321 0.3030 0.1517 0.7227 0.6625 1.2901 1.5448 0.1940 0.8310 4.0802 1.4530 3.1748 3.5881 1.4243 0.8689 0.4777 9.5466 6.5492 7.2735 1.4620 7.1735 20.0919 2.0504 0.4826 3.1398 1.1102 8.2882 0.9708 13.0813 26.3019 41.3341 13.9140 6.1410 0.9139 15.2332 5.6183 8.2871 12.5788 39.2068 36.0210 10.4064 9.3407 134.3075 3.9176 17.5494 252.0750 77.1911 105.5450 196.0451 2.4509 145.3906 7.5280 15.0816 182.8430 325.5993 42.3736 5.9824 35.4346 57.5824 57.5997 76.3022 77.7210 29.7754 51.0004 292.4058 14.0397 15.4573 16.2611 10.9640 15.5618 58.9891 283.7161 250.8173 128.5885 332.8170 7.7835 22.6969 9.6470 12.3688 19.2468 8.2743 10.5355 0.9201 2.9446 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.05 -0.03 -0.01 -0.05 -0.21 -0.07 0.04 0.44 0.21 -0.05 0.02 -0.03 0.14 -0.04 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 -0.13 -0.01 -0.02 0.05 -0.02 -0.01 -0.05 0.00 0.01 -0.02 0.00 -0.02 0.05 -0.01 -0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 0.07 -0.01 -0.01 -0.01 -0.05 0.03 -0.13 0.00 -0.02 0.04 0.11 0.07 -0.01 -0.17 -0.05 0.04 -0.06 -0.03 0.01 0.02 -0.03 0.11 -0.06 0.06 -0.19 -0.13 0.00 -0.12 0.00 0.06 -0.15 0.01 -0.02 0.05 -0.04 -0.01 -0.06 -0.05 0.19 0.25 0.03 -0.15 -0.21 -0.48 -0.18 0.09 0.02 0.04 -0.06 0.06 -0.04 0.11 -0.18 -0.04 0.05 -0.01 0.05 0.01 -0.06 0.04 -0.20 0.06 -0.03 0.12 0.11 -0.05 -0.11 0.04 -0.04 0.19 0.01 0.01 -0.04 0.07 -0.03 0.02 0.04 0.05 0.01 0.02 0.03 -0.08 0.02 0.01 -0.03 0.04 -0.02 0.02 0.03 0.04 -0.13 0.05 -0.01 -0.02 0.05 0.05 0.09 0.04 0.03 -0.11 -0.05 0.02 0.02 -0.32 -0.08 0.08 0.09 0.06 -0.01 0.03 0.06 -0.17 0.06 0.05 0.12 0.09 0.07 0.10 0.01 0.02 0.11 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