Gaussian 09 GINC-KIMIK2031 CBGUSER 000216673 EM64L-G09RevD.01 22-Nov-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 246.15739999999988 0 1 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26037.inp" -scrdir="/scratch/" chk=000216673.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 000216673 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 6 7 7 7 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 9 6 6 8 9 22 8 15 12 9 10 11 16 13 20 14 21 13 14 23 24 17 19 18 25 18 26 27 28 29 30 1.212 1.219 1.2192 1.4292 1.4077 1.0304 1.3749 1.3606 1.4858 1.5074 1.4005 1.4007 1.405 1.3964 1.0932 1.3961 1.0924 1.4021 1.4024 1.0965 1.0964 1.4124 1.4922 1.3978 1.0933 1.3942 1.0858 1.0916 1.1029 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 2 2 3 9 9 10 4 4 5 1 1 4 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 5 5 17 8 8 18 15 15 18 16 16 17 15 15 15 28 28 29 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 22 22 15 3 12 12 10 11 11 5 16 16 4 7 7 13 20 20 14 21 21 13 14 14 12 23 23 12 24 24 17 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 125.3776 114.9766 119.6399 118.0017 125.1692 117.4327 117.398 118.7529 120.101 121.1131 112.6792 124.084 123.2367 123.6921 123.5273 112.7798 119.6196 120.2679 120.1092 119.6208 120.4526 119.9235 119.223 119.186 121.5908 119.0246 120.9711 120.0041 119.0291 121.0013 119.9695 121.8844 116.862 121.2536 117.5951 121.1107 121.2942 118.9883 120.1489 120.8628 120.2939 119.5458 120.1603 112.1393 111.2658 111.2764 107.0924 107.1067 107.7136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 22 8 8 22 22 15 15 8 8 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 4 4 5 5 7 7 20 20 7 7 21 21 6 6 14 14 6 6 13 13 5 5 19 19 5 5 5 17 17 17 8 8 25 25 15 15 26 26 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 8 8 15 15 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 5 16 5 16 1 7 1 7 4 16 17 19 13 14 13 14 1 4 1 4 13 20 13 20 14 21 14 21 18 25 18 25 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 27 -179.683 0.4351 -0.5747 179.5434 0.5368 -179.7847 -178.5332 1.1453 -179.8986 -0.0155 0.0223 -179.9788 0.3098 -179.8573 -179.8191 0.0138 66.3177 -113.3615 -111.6174 68.7034 -178.3152 1.0246 -0.4018 178.938 178.1098 -1.2423 0.2243 -179.1278 179.8708 -0.1523 0.001 179.978 0.1626 179.9786 -179.1782 0.6378 0.1864 -179.7731 179.542 -0.4175 -179.9195 0.2627 0.2518 -179.566 179.7436 -0.2965 -0.4276 179.5323 -0.0148 179.9901 179.9864 -0.0087 0.0698 119.9931 -119.8792 -179.9313 -60.008 60.1197 0.0069 -179.9983 -179.97 0.0248 -0.0004 -179.9952 179.9946 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 180 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= 9316 NPrTT= 48637 LenC2= 7692 LenP2D= 25121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00556 0.00728 0.01301 0.01324 0.01499 0.01553 0.01589 0.01660 0.01911 0.02023 0.02036 0.02066 0.02073 0.02079 0.02090 0.02098 0.02104 0.02111 0.02114 0.02136 0.02143 0.02216 0.04628 0.07306 0.07369 0.09673 0.14648 0.15544 0.15848 0.15999 0.16000 0.16001 0.16004 0.16006 0.16015 0.16024 0.16068 0.20998 0.21961 0.22073 0.22681 0.22950 0.23510 0.23645 0.24299 0.24919 0.24995 0.25007 0.25020 0.25256 0.27703 0.30663 0.33154 0.33350 0.33539 0.33734 0.33750 0.34076 0.34237 0.34398 0.34505 0.34613 0.34633 0.35312 0.36795 0.41015 0.41675 0.41949 0.42609 0.43002 0.43800 0.43993 0.45329 0.45438 0.45653 0.46008 0.47729 0.48905 0.50514 0.52230 0.69888 0.95796 0.97450 RFO step: Lambda=-2.60353065D-08. 1 2 0.00055320 0.00000018 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.40039 2.43850 2.43976 2.67898 2.62788 1.93625 2.58589 2.57892 2.80876 2.85620 2.68240 2.68539 2.67619 2.65654 2.06753 2.66023 2.07067 2.66882 2.66677 2.06522 2.06525 2.68623 2.86129 2.66847 2.06049 2.66719 2.06824 2.06938 2.08006 2.08959 2.08970 2.24409 1.94789 2.09046 2.07395 2.16783 2.05775 2.05760 2.03786 2.16071 2.08419 1.95085 2.17167 2.16066 2.15538 2.11155 2.01619 2.10796 2.06030 2.11490 2.10395 2.11443 2.06411 2.07781 2.07370 2.13163 2.06812 2.12867 2.08640 2.07031 2.12732 2.08553 2.11577 2.04425 2.12316 2.03851 2.09867 2.14600 2.07912 2.09149 2.11257 2.09836 2.08525 2.09958 1.91818 1.93985 1.93999 1.89698 1.89682 1.87059 -3.12709 0.01677 -0.02756 3.11630 0.04903 -3.10505 -3.04750 0.08160 -3.13745 0.00190 0.00066 -3.14116 0.00117 3.13334 -3.14118 -0.00902 0.32491 -2.80454 -2.78508 0.36866 -3.13218 0.00073 -0.02073 3.11218 3.12547 0.02458 0.01627 -3.08462 3.13586 -0.00985 -0.00320 3.13428 0.00848 -3.13428 -3.12416 0.01627 0.00020 -3.13373 3.10225 -0.03169 3.14043 -0.00003 0.00859 -3.13187 3.13843 -0.01064 -0.01289 3.12123 -0.00174 3.14101 3.14009 -0.00034 0.00536 2.10603 -2.09521 -3.13646 -1.03579 1.04616 0.00198 -3.14122 -3.13538 0.00461 0.00033 -3.13964 3.14075 0.00078 0.00005 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00013 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00001 -0.00011 0.00007 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00009 0.00002 -0.00004 0.00002 0.00002 0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00006 0.00014 0.00004 -0.00013 -0.00015 -0.00024 -0.00025 -0.00011 -0.00001 -0.00001 -0.00009 0.00004 0.00009 -0.00018 -0.00012 -0.00045 -0.00043 -0.00050 -0.00049 0.00008 0.00003 0.00013 0.00008 -0.00005 -0.00015 -0.00011 -0.00021 0.00013 0.00017 0.00002 0.00006 -0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00012 0.00009 0.00004 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00007 0.00003 0.00002 0.00011 0.00010 0.00018 0.00020 0.00018 0.00010 0.00012 0.00010 -0.00001 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00011 -0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00007 -0.00007 -0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00040 0.00032 -0.00010 0.00003 0.00012 -0.00030 -0.00021 -0.00035 0.00006 0.00007 -0.00030 0.00012 0.00008 0.00013 0.00009 0.00018 0.00009 0.00027 0.00018 0.00006 0.00012 -0.00003 0.00003 -0.00013 -0.00020 -0.00003 -0.00010 0.00034 0.00041 -0.00013 -0.00007 0.00009 0.00004 0.00003 -0.00002 0.00002 0.00006 0.00009 0.00013 -0.00015 -0.00010 -0.00011 -0.00006 0.00009 0.00005 0.00005 0.00001 -0.00013 -0.00008 0.00026 0.00031 0.00114 0.00119 0.00121 0.00077 0.00082 0.00084 0.00006 0.00007 -0.00001 0.00000 0.00006 0.00006 0.00001 0.00000 0.00008 0.00004 0.00004 0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00011 0.00009 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00006 -0.00008 0.00013 0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00014 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00002 0.00005 -0.00047 0.00046 -0.00006 -0.00010 -0.00003 -0.00054 -0.00046 -0.00046 0.00005 0.00006 -0.00039 0.00016 0.00018 -0.00005 -0.00003 -0.00027 -0.00034 -0.00023 -0.00030 0.00014 0.00015 0.00010 0.00011 -0.00018 -0.00035 -0.00014 -0.00031 0.00048 0.00058 -0.00011 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00005 0.00021 0.00022 -0.00011 -0.00008 -0.00013 -0.00010 0.00008 0.00007 0.00010 0.00008 -0.00011 -0.00005 0.00036 0.00042 0.00132 0.00139 0.00139 0.00087 0.00094 0.00094 0.00005 0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 2.40047 2.43855 2.43980 2.67899 2.62778 1.93624 2.58591 2.57891 2.80887 2.85629 2.68237 2.68539 2.67616 2.65656 2.06752 2.66027 2.07066 2.66882 2.66675 2.06522 2.06525 2.68625 2.86133 2.66849 2.06049 2.66719 2.06824 2.06938 2.08005 2.08957 2.08971 2.24406 1.94786 2.09055 2.07395 2.16783 2.05776 2.05760 2.03785 2.16072 2.08418 1.95087 2.17165 2.16067 2.15532 2.11147 2.01633 2.10796 2.06029 2.11490 2.10397 2.11456 2.06397 2.07779 2.07370 2.13166 2.06811 2.12869 2.08639 2.07028 2.12732 2.08556 2.11576 2.04428 2.12314 2.03850 2.09865 2.14602 2.07912 2.09147 2.11260 2.09836 2.08523 2.09960 1.91818 1.93985 1.93995 1.89704 1.89679 1.87061 -3.12703 0.01630 -0.02710 3.11624 0.04893 -3.10507 -3.04804 0.08114 -3.13791 0.00195 0.00072 -3.14155 0.00133 3.13352 -3.14123 -0.00905 0.32464 -2.80488 -2.78531 0.36835 -3.13204 0.00088 -0.02062 3.11229 3.12529 0.02423 0.01613 -3.08493 3.13633 -0.00927 -0.00331 3.13427 0.00850 -3.13429 -3.12414 0.01626 0.00024 -3.13368 3.10245 -0.03147 3.14031 -0.00011 0.00846 -3.13197 3.13851 -0.01057 -0.01280 3.12131 -0.00185 3.14096 3.14045 0.00007 0.00668 2.10743 -2.09381 -3.13559 -1.03485 1.04710 0.00203 -3.14117 -3.13543 0.00455 0.00038 -3.13958 3.14074 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002209 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.097286e-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 1 2 3 4 4 4 5 5 6 7 7 7 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 9 6 6 8 9 22 8 15 12 9 10 11 16 13 20 14 21 13 14 23 24 17 19 18 25 18 26 27 28 29 30 1.2702 1.2904 1.2911 1.4177 1.3906 1.0246 1.3684 1.3647 1.4863 1.5114 1.4195 1.421 1.4162 1.4058 1.0941 1.4077 1.0957 1.4123 1.4112 1.0929 1.0929 1.4215 1.5141 1.4121 1.0904 1.4114 1.0945 1.0951 1.1007 1.1058 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 8 2 2 3 9 9 10 4 4 5 1 1 4 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 5 5 17 8 8 18 15 15 18 16 16 17 15 15 15 28 28 29 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 22 22 15 3 12 12 10 11 11 5 16 16 4 7 7 13 20 20 14 21 21 13 14 14 12 23 23 12 24 24 17 19 19 18 25 25 18 26 26 17 27 27 28 29 30 29 30 30 128.577 111.6059 119.7747 118.8284 124.2075 117.9005 117.892 116.7607 123.7998 119.4151 111.7757 124.4274 123.7967 123.494 120.9827 115.5194 120.7771 118.0463 121.1746 120.5477 121.1476 118.2649 119.0499 118.8143 122.1335 118.4945 121.9636 119.5418 118.62 121.8863 119.4923 121.2247 117.127 121.6483 116.7979 120.2449 122.9568 119.1251 119.8336 121.0413 120.227 119.476 120.297 109.9038 111.1451 111.1532 108.6889 108.6799 107.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 22 22 8 8 22 22 15 15 8 8 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 4 4 5 5 7 7 20 20 7 7 21 21 6 6 14 14 6 6 13 13 5 5 19 19 5 5 5 17 17 17 8 8 25 25 15 15 26 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 8 8 15 15 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 5 16 5 16 1 7 1 7 4 16 17 19 13 14 13 14 1 4 1 4 13 20 13 20 14 21 14 21 18 25 18 25 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 18 26 18 26 28 29 30 28 29 30 17 27 17 27 16 27 16 -179.1688 0.9609 -1.579 178.5507 2.8093 -177.9061 -174.6089 4.6756 -179.7624 0.1089 0.0378 -179.9751 0.067 179.527 -179.9766 -0.5166 18.616 -160.6881 -159.5736 21.1224 -179.4606 0.0416 -1.1877 178.3145 179.0762 1.4083 0.932 -176.7359 179.6715 -0.5642 -0.1835 179.5808 0.4856 -179.5811 -179.0009 0.9323 0.0116 -179.5495 177.7456 -1.8156 179.9332 -0.0017 0.4919 -179.443 179.8187 -0.6094 -0.7388 178.8331 -0.0998 179.9668 179.9137 -0.0197 0.3071 120.6668 -120.0465 -179.7058 -59.3462 59.9405 0.1135 -179.9787 -179.6438 0.2639 0.0191 -179.8879 179.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.065985 0.000000 7.189596 2.164304 0.000000 2.311595 7.168573 7.026040 0.000000 4.251237 9.240206 8.985596 2.334158 0.000000 6.490917 1.218966 1.219160 6.463333 8.519215 0.000000 2.399868 4.936591 4.935704 2.428374 4.730928 4.254767 0.000000 2.911727 8.585383 8.439623 1.429190 1.374917 7.892518 3.804483 0.000000 1.212011 6.412466 6.417388 1.407695 3.679088 5.761693 1.507384 2.520670 0.000000 3.107629 4.130644 4.725949 3.447872 5.673565 3.769293 1.400539 4.760007 2.502955 0.000000 3.417872 4.726154 4.129120 3.098407 5.188951 3.768905 1.400705 4.455623 2.520322 2.439439 0.000000 5.031012 2.315675 2.315414 5.013728 7.137755 1.485815 2.768955 6.440986 4.275913 2.411649 2.411658 0.000000 4.419739 2.735628 3.574704 4.648416 6.827319 2.491561 2.417597 6.024706 3.788946 1.396436 2.814550 1.402149 0.000000 4.642809 3.574760 2.734417 4.395224 6.430057 2.491338 2.417457 5.786966 3.800153 2.814475 1.396091 1.402439 2.448077 0.000000 5.211902 10.590621 10.338272 3.595616 1.360600 9.877847 6.021848 2.344828 4.849104 6.945090 6.499579 8.488998 8.142837 7.766124 0.000000 2.828266 9.403528 9.354517 2.503465 2.445837 8.756156 4.515837 1.405026 3.031634 5.389448 5.293839 7.273637 6.742386 6.665885 2.783931 0.000000 5.215876 11.319935 11.150726 4.176848 2.424089 10.635124 6.545421 2.752196 5.180863 7.443893 7.149198 9.190525 8.741833 8.492022 1.412395 2.421493 0.000000 4.186111 10.769011 10.693422 3.743020 2.807488 10.117749 5.894424 2.397341 4.422676 6.755361 6.619459 8.639664 8.110102 7.996931 2.418130 1.397757 1.394216 0.000000 6.606144 11.422737 11.083678 4.760098 2.431615 10.696410 7.125398 3.696256 6.109264 8.029278 7.470151 9.385985 9.127425 8.639499 1.492228 4.275742 2.531517 3.797209 0.000000 3.035993 4.803236 5.694502 3.638889 5.734327 4.651723 2.167955 4.761477 2.703202 1.093195 3.427995 3.406992 2.162573 3.907554 6.912182 5.219908 7.288117 6.533385 8.048949 0.000000 3.582652 5.692302 4.798257 3.032273 4.853499 4.648670 2.169392 4.208881 2.734571 3.428489 1.092382 3.405067 3.906877 2.159608 6.096829 5.046557 6.746816 6.284837 7.030163 4.328315 0.000000 3.214118 6.841590 6.595234 1.030368 2.417680 6.101829 2.549377 2.085148 2.116102 3.521134 2.939644 4.732403 4.520145 4.083359 3.777358 3.381036 4.650860 4.481931 4.677875 3.874199 2.889090 0.000000 5.196673 2.426513 3.906593 5.540160 7.664630 2.698297 3.419608 6.867287 4.675799 2.174481 3.910942 2.169351 1.096529 3.436209 8.954835 7.532832 9.530278 8.880588 9.926915 2.509144 5.003272 5.423196 0.000000 5.530384 3.905432 2.424128 5.162077 7.031131 2.697169 3.419611 6.496016 4.692191 3.910758 2.174411 2.169163 3.435832 1.096435 8.342422 7.411883 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8.618572 5.848436 3.824396 5.560356 0.000000 7.207695 12.030625 11.840000 5.449823 3.169582 11.382422 7.808172 4.349660 6.766786 8.587237 8.278636 10.075555 9.705609 9.434385 2.150875 4.794128 2.855800 4.163294 1.099643 8.490806 7.929243 5.395494 10.428483 9.979092 5.869861 2.816548 4.940302 1.771610 0.000000 7.212703 12.172308 11.681998 5.448454 3.168986 11.376612 7.805997 4.349453 6.767254 8.815082 8.028746 10.070598 9.906923 9.213164 2.150976 4.794461 2.856676 4.164053 1.099602 8.897373 7.461963 5.396357 10.760521 9.608958 5.870364 2.817919 4.941326 1.771740 1.775990 0.000000 1.1670718 0.1310006 0.1237267 -14.00785 -10.02981 -9.99162 -9.98044 -9.95662 -9.95293 -9.94754 -9.94661 -9.94557 -9.94409 -9.92782 -9.91577 -9.91536 -9.89574 -1.18154 -1.01184 -1.00676 -0.90423 -0.85260 -0.83476 -0.76399 -0.74383 -0.72362 -0.72180 -0.67248 -0.64558 -0.60872 -0.59297 -0.57410 -0.55871 -0.53357 -0.51874 -0.51099 -0.50327 -0.47800 -0.46822 -0.45347 -0.44329 -0.44175 -0.43129 -0.41725 -0.40754 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AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.001947 0.000000 7.367496 2.281492 0.000000 2.344539 7.422356 7.090976 0.000000 4.299481 9.550737 8.926220 2.306854 0.000000 6.501622 1.290401 1.291067 6.572834 8.598103 0.000000 2.423746 5.028445 5.026238 2.455453 4.717489 4.292313 0.000000 2.976468 8.828784 8.490183 1.417656 1.368396 7.990192 3.830167 0.000000 1.270229 6.491027 6.521301 1.390613 3.654731 5.801553 1.511437 2.530249 0.000000 2.835713 4.182412 4.802775 3.707303 6.000670 3.780412 1.419466 4.995037 2.496268 0.000000 3.705075 4.804460 4.179165 2.936109 4.864812 3.780482 1.421047 4.324724 2.587171 2.452676 0.000000 5.048839 2.381028 2.381478 5.115223 7.202656 1.486333 2.805986 6.530876 4.315439 2.421792 2.424110 0.000000 4.233345 2.777521 3.653831 4.891247 7.139151 2.498453 2.456267 6.250248 3.806393 1.405779 2.837000 1.412281 0.000000 4.863240 3.650217 2.772120 4.332712 6.209331 2.494499 2.456535 5.726048 3.867401 2.833855 1.407732 1.411193 2.471059 0.000000 5.296313 10.907203 10.281696 3.581202 1.364708 9.962041 6.028534 2.352843 4.855286 7.272449 6.222023 8.561992 8.457692 7.568370 0.000000 2.922391 9.576360 9.492716 2.507073 2.456415 8.862721 4.576666 1.416180 3.086569 5.507178 5.354875 7.377843 6.869183 6.747926 2.814253 0.000000 5.325338 11.589493 11.182533 4.172715 2.427831 10.738302 6.586448 2.761478 5.221268 7.699476 7.028267 9.286770 8.992543 8.422306 1.421493 2.448025 0.000000 4.301465 10.973785 10.816400 3.748447 2.816685 10.233273 5.961329 2.408892 4.486358 6.916356 6.649805 8.751954 8.276097 8.054365 2.442491 1.412096 1.411417 0.000000 6.698041 11.797923 10.937251 4.755790 2.457515 10.769311 7.119769 3.722212 6.112237 8.428229 7.076675 9.445885 9.512601 8.331427 1.514131 4.327733 2.563573 3.845389 0.000000 2.474470 4.863302 5.785449 3.982105 6.240527 4.677380 2.161557 5.087986 2.642480 1.094088 3.432294 3.426518 2.183020 3.927390 7.417804 5.327234 7.652833 6.714705 8.686026 0.000000 4.066806 5.763065 4.817189 2.678022 4.203430 4.647242 2.197921 3.918543 2.846586 3.454370 1.095749 3.410075 3.931956 2.154830 5.535155 5.105081 6.470378 6.279821 6.253336 4.345749 0.000000 3.248233 7.242038 6.632753 1.024618 2.324651 6.275082 2.595921 2.032071 2.097326 3.957596 2.573128 4.890331 4.936966 3.908446 3.689245 3.351715 4.581167 4.438333 4.592022 4.459143 2.054823 0.000000 4.906563 2.433677 3.976749 5.855807 8.124444 2.695481 3.457754 7.173217 4.686136 2.190246 3.929479 2.170462 1.092867 3.450178 9.421348 7.677881 9.882568 9.085373 10.517346 2.550735 5.024165 5.968795 0.000000 5.841060 3.969586 2.423953 5.026574 6.653066 2.688639 3.458250 6.360693 4.773138 3.926266 2.191227 2.168964 3.449963 1.092885 7.987098 7.487320 8.959313 8.729435 8.584252 5.019901 2.504377 4.437296 4.333623 0.000000 2.234873 9.183314 9.338394 2.776229 3.428810 8.588593 4.326039 2.179454 2.827931 5.026578 5.330045 7.108228 6.423936 6.666611 3.903400 1.090362 3.454171 2.204112 5.416064 4.671410 5.287168 3.765729 7.132159 7.512441 0.000000 6.359212 12.683158 12.252027 5.265054 3.409769 11.826225 7.680765 3.855582 6.308561 8.785256 8.106114 10.377866 10.084539 9.496020 2.183217 3.445934 1.094465 2.187022 2.781244 8.710674 7.515013 5.639802 10.967623 10.005104 4.374888 0.000000 4.776925 11.667008 11.654795 4.662954 3.911748 11.001108 6.709332 3.409097 5.202578 7.533644 7.518189 9.514886 8.923865 8.911965 3.440491 2.171397 2.179614 1.095066 4.738734 7.197066 7.225347 5.436269 9.659559 9.640469 2.544390 2.528237 0.000000 6.793373 11.270251 10.254170 4.633122 2.517543 10.188270 6.830182 3.885165 6.023465 8.178133 6.591345 8.936919 9.147758 7.752708 2.153824 4.792882 3.461510 4.596227 1.100718 8.563475 5.701997 4.236877 10.181714 7.896943 5.846641 3.839845 5.580641 0.000000 7.303249 12.472349 11.671442 5.454738 3.200657 11.476988 7.819955 4.380945 6.781344 9.070119 7.846746 10.155947 10.170707 9.090692 2.173298 4.848221 2.885305 4.210348 1.105762 9.268772 7.080773 5.318760 11.143363 9.367468 5.921842 2.839155 4.989789 1.792847 0.000000 7.320606 12.499076 11.569235 5.448664 3.197131 11.442745 7.802722 4.378544 6.779678 9.138820 7.716000 10.125758 10.225164 8.967895 2.173444 4.849393 2.889328 4.213811 1.105822 9.402784 6.835738 5.318939 11.245477 9.174171 5.924823 2.846129 4.995103 1.792795 1.779828 0.000000 1.1627183 0.1308182 0.1183728 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= 202 202 202 202 202 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 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= 9316 NPrTT= 48637 LenC2= 7659 LenP2D= 24974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -890.264030586073 -890.292963742286 -0.028933156213 -887.822367704910 2.470596037375 -890.476282284089 -2.653914579178 -890.630131486148 -0.153849202059 -890.472108372999 0.158023113149 -890.684609452045 -0.212501079046 -890.709013598417 -0.024404146372 -890.710946434731 -0.001932836315 -890.713611637837 -0.002665203105 -890.713679854503 -0.000068216666 -890.713692866980 -0.000013012477 -890.713679561091 0.000013305889 -890.713600448853 0.000079112237 -890.713687518961 -0.000087070108 -890.713692419633 -0.000004900672 -890.713692525253 -0.000000105619 -890.713692561020 -0.000000035767 -890.713692569273 -0.000000008253 -890.713692571746 -0.000000002473 -890.713692571931 -0.000000000186 -890.713692571944 -0.000000000013 -890.713692572 22 8.875820373693e+02 -4.615904664764e+03 1.569006387097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13993408e+00 -1.89368171e-01 1.11830769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013800853 0.069138078 -0.028023080 0.051165839 0.049495966 0.065759631 0.031223834 -0.073020059 -0.055490284 -0.004201926 0.003161269 -0.003109437 0.007620768 0.005669232 -0.002541538 -0.068596144 0.019469936 -0.008600985 -0.013838496 0.003647409 -0.000166147 0.007639166 -0.014512956 0.006201560 0.009570547 -0.069044144 0.029067438 0.001276206 0.007738846 0.004190736 -0.002744802 -0.005831037 -0.004355184 -0.007730442 0.001802141 -0.001570171 0.010020477 0.005923233 0.009390583 0.008992746 -0.010767062 -0.006703086 0.005407738 -0.001177435 0.000546827 0.008854689 0.012320595 -0.005657840 -0.004992276 -0.003921047 0.001819395 -0.005546702 0.007656081 -0.003456269 -0.002661634 -0.012820889 0.005920876 -0.000730279 0.000419094 0.000000120 -0.001131151 -0.000651206 -0.000990151 -0.003319331 0.004112160 -0.001604291 -0.000203095 -0.002016963 -0.001581200 0.000502070 0.001739669 0.001655935 -0.000411660 -0.003102748 0.001439220 -0.005854730 -0.000983834 0.000456706 -0.000753579 0.002083433 -0.000960720 0.002241015 0.003011429 -0.001400059 -0.003989480 0.001287280 0.002195932 -0.004008517 -0.000826471 -0.002434516 0.073020059 0.020417369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.737679016411 -890.737708394556 -0.000029378146 -890.737708461352 -0.000000066795 -890.737708473902 -0.000000012550 -890.737708562567 -0.000000088666 -890.737708623243 -0.000000060676 -890.737708624235 -0.000000000992 -890.737708624371 -0.000000000136 -890.737708624360 0.000000000011 -890.737708624348 0.000000000013 -890.737708624 10 8.866396344329e+02 -4.589488316502e+03 1.556406798883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85918 0.97275 0.86793 1.31631 1.03639 1.02295 0.44294 0.22768 0.38055 1.13277 0.85881 0.99230 0.93105 1.14730 1.10676 1.02984 0.32929 0.31111 0.36087 1.13277 0.85882 0.99204 0.93048 1.35138 0.89488 1.03819 0.44060 0.19781 0.36588 1.15916 0.83105 0.82761 0.74338 0.97055 1.00953 1.14170 0.13050 0.15451 0.45051 1.15970 0.83037 0.88209 0.74122 0.99448 1.07158 0.87612 0.04847 0.20763 0.30237 1.15967 0.83046 0.89536 0.64518 1.00082 0.94706 0.95971 0.17011 0.06316 0.30114 1.17439 0.81385 0.75731 0.49038 0.90500 0.91699 0.76937 -0.06173 -0.25045 0.20131 1.17439 0.81415 0.77501 0.27744 0.82285 0.91932 0.81076 -0.06257 0.11812 0.19809 1.17450 0.81400 0.78742 0.25059 0.89731 0.84928 0.75158 0.09543 0.06735 0.17013 1.17439 0.81399 0.75458 0.58032 0.91068 0.95685 0.74055 0.01361 0.16684 0.20973 1.17437 0.81402 0.74989 0.57640 0.92922 0.91657 0.76962 0.11621 0.04470 0.23180 1.17442 0.81398 0.77146 0.35990 0.78387 0.94296 0.83896 -0.07451 -0.20430 0.20340 1.17438 0.81402 0.75524 0.57321 0.95237 0.91608 0.74632 0.12914 0.08644 0.21124 1.17438 0.81403 0.75511 0.56290 0.91345 0.95190 0.74936 0.08562 0.15740 0.20693 1.17447 0.81409 0.77150 0.36262 0.86057 0.92787 0.74965 -0.01410 -0.02059 0.19979 1.17434 0.81413 0.75322 0.53203 0.92569 0.93022 0.77543 -0.01539 0.16114 0.23150 1.17436 0.81413 0.75180 0.53293 0.94006 0.90187 0.78184 0.19231 -0.02078 0.23782 1.17445 0.81411 0.76023 0.51945 0.92671 0.93499 0.73241 0.00040 0.07862 0.22856 1.17419 0.81431 0.72539 0.72193 0.93295 0.88110 0.92284 0.22737 0.17113 0.20910 0.50732 0.20589 0.51510 0.25168 0.48788 0.17958 0.50579 0.20287 0.50583 0.20394 0.50366 0.18823 0.51388 0.24512 0.51442 0.24569 0.50749 0.24238 0.50657 0.26113 0.50656 0.26136 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.259195 -0.200100 -0.202837 -0.418489 -0.114037 0.027339 0.283574 0.152448 0.142416 -0.321546 -0.322791 0.389840 -0.358434 -0.371076 0.174133 -0.282309 -0.306330 -0.169925 -0.780308 0.286787 0.233223 0.332543 0.291338 0.290232 0.308106 0.240999 0.239896 0.250135 0.232293 0.232077 0.00000 -2.41310119e+00 -3.03716217e-01 3.05487663e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1335 -0.7720 0.0776 6.1824 -122.2626 -109.2438 -111.6166 7.9329 -0.3959 1.2902 -7.8883 5.1305 2.7578 7.9329 -0.3959 1.2902 -390.1169 -0.6570 -1.2394 -11.4290 51.1009 -10.2510 19.0661 -2.2896 1.0426 6.9657 -10531.0294 -1177.5350 -158.7544 324.6232 -78.2381 71.4145 41.2934 -24.2256 30.6743 -1775.1618 -1659.8895 -227.1482 -23.2039 9.9283 12.6012 0 -890.7377086 4.099E-9 1.486E-5 -5.8647376,3.8143985,2.0503391,5.8978907,-0.2943257,0.9592098 C01 [X(C13H11N3O3)] -2.4131012 -0.3037162 0.0305488 @ -0.000018273 0.000044043 -0.000019641 0.000030755 0.000015444 0.000014347 0.000017125 -0.000027148 0.000009753 0.000019002 0.000020265 0.000024602 0.000002528 -0.000001071 -0.000008778 -0.000025013 0.000009569 -0.000015206 0.000034425 0.000015931 0.000001703 -0.000009546 -0.000001186 -0.000049810 -0.000023608 -0.000061450 0.000009235 -0.000026430 -0.000000830 -0.000002183 -0.000017194 0.000000869 -0.000004839 0.000002686 0.000001512 0.000007142 0.000000880 -0.000000076 -0.000002603 -0.000000236 -0.000009254 0.000005049 0.000001001 0.000001128 0.000035662 0.000014516 -0.000003992 0.000011618 -0.000004289 0.000001128 -0.000005413 -0.000001339 0.000000365 -0.000005630 -0.000005733 0.000001330 0.000005854 0.000002396 -0.000000902 -0.000005786 0.000006203 -0.000004737 0.000010216 -0.000006161 0.000001955 -0.000003141 0.000000903 -0.000002027 -0.000001545 -0.000000375 0.000002127 0.000006848 0.000004737 0.000001205 -0.000010702 -0.000000734 -0.000002208 -0.000001439 0.000001087 0.000000100 -0.000008667 -0.000001462 0.000000663 0.000009708 -0.000004867 0.000006618 -0.000003207 0.000007017 -0.000009374 -0.000003145 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216673 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12126.inp" -scrdir="/scratch/" chk=000216673-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216673 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000058 0.000018 0.025131 0.005634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.551373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.7042219042 212 500 212 67 67 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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.001947 0.000000 7.367496 2.281492 0.000000 2.344538 7.422356 7.090976 0.000000 4.299481 9.550737 8.926220 2.306854 0.000000 6.501621 1.290401 1.291067 6.572834 8.598104 0.000000 2.423746 5.028445 5.026238 2.455453 4.717490 4.292313 0.000000 2.976468 8.828785 8.490184 1.417656 1.368396 7.990192 3.830167 0.000000 1.270229 6.491027 6.521300 1.390613 3.654731 5.801552 1.511437 2.530250 0.000000 2.835713 4.182411 4.802774 3.707303 6.000670 3.780412 1.419466 4.995037 2.496268 0.000000 3.705074 4.804460 4.179165 2.936109 4.864812 3.780483 1.421046 4.324724 2.587170 2.452675 0.000000 5.048839 2.381028 2.381478 5.115224 7.202657 1.486332 2.805986 6.530877 4.315439 2.421792 2.424111 0.000000 4.233345 2.777521 3.653830 4.891248 7.139151 2.498453 2.456267 6.250248 3.806393 1.405778 2.836999 1.412281 0.000000 4.863240 3.650217 2.772120 4.332712 6.209332 2.494499 2.456535 5.726049 3.867401 2.833854 1.407732 1.411193 2.471058 0.000000 5.296313 10.907204 10.281696 3.581202 1.364708 9.962041 6.028533 2.352843 4.855286 7.272449 6.222023 8.561993 8.457692 7.568370 0.000000 2.922391 9.576360 9.492716 2.507073 2.456415 8.862721 4.576666 1.416179 3.086569 5.507178 5.354874 7.377844 6.869183 6.747926 2.814252 0.000000 5.325337 11.589493 11.182533 4.172714 2.427830 10.738302 6.586448 2.761477 5.221268 7.699475 7.028266 9.286770 8.992542 8.422306 1.421492 2.448024 0.000000 4.301465 10.973786 10.816400 3.748446 2.816685 10.233272 5.961329 2.408891 4.486358 6.916356 6.649805 8.751954 8.276096 8.054365 2.442491 1.412095 1.411416 0.000000 6.698041 11.797923 10.937251 4.755790 2.457515 10.769311 7.119769 3.722211 6.112237 8.428229 7.076675 9.445886 9.512601 8.331427 1.514131 4.327733 2.563573 3.845389 0.000000 2.474470 4.863302 5.785449 3.982106 6.240528 4.677380 2.161557 5.087987 2.642480 1.094089 3.432293 3.426518 2.183020 3.927389 7.417804 5.327234 7.652833 6.714705 8.686026 0.000000 4.066805 5.763066 4.817189 2.678022 4.203430 4.647243 2.197920 3.918543 2.846585 3.454370 1.095749 3.410076 3.931956 2.154831 5.535154 5.105081 6.470378 6.279821 6.253336 4.345749 0.000000 3.248233 7.242038 6.632753 1.024619 2.324652 6.275082 2.595921 2.032072 2.097326 3.957596 2.573127 4.890331 4.936966 3.908446 3.689246 3.351716 4.581167 4.438333 4.592022 4.459144 2.054822 0.000000 4.906563 2.433677 3.976749 5.855808 8.124445 2.695481 3.457754 7.173217 4.686136 2.190246 3.929479 2.170462 1.092867 3.450178 9.421348 7.677882 9.882568 9.085373 10.517346 2.550734 5.024165 5.968795 0.000000 5.841059 3.969586 2.423953 5.026574 6.653066 2.688639 3.458250 6.360694 4.773137 3.926266 2.191227 2.168964 3.449963 1.092886 7.987099 7.487321 8.959312 8.729435 8.584253 5.019901 2.504378 4.437296 4.333623 0.000000 2.234874 9.183315 9.338394 2.776228 3.428810 8.588593 4.326039 2.179454 2.827932 5.026579 5.330044 7.108229 6.423936 6.666611 3.903399 1.090362 3.454170 2.204111 5.416063 4.671411 5.287168 3.765729 7.132159 7.512442 0.000000 6.359211 12.683158 12.252027 5.265053 3.409769 11.826225 7.680765 3.855581 6.308560 8.785256 8.106114 10.377866 10.084538 9.496020 2.183216 3.445933 1.094465 2.187022 2.781244 8.710674 7.515012 5.639802 10.967623 10.005104 4.374887 0.000000 4.776925 11.667009 11.654795 4.662954 3.911748 11.001108 6.709332 3.409097 5.202578 7.533644 7.518189 9.514887 8.923865 8.911965 3.440491 2.171397 2.179613 1.095067 4.738734 7.197067 7.225347 5.436270 9.659560 9.640469 2.544390 2.528237 0.000000 6.793372 11.270251 10.254170 4.633122 2.517543 10.188270 6.830181 3.885165 6.023465 8.178133 6.591344 8.936920 9.147758 7.752708 2.153824 4.792882 3.461510 4.596227 1.100718 8.563475 5.701996 4.236877 10.181714 7.896943 5.846640 3.839845 5.580641 0.000000 7.303249 12.472349 11.671442 5.454738 3.200657 11.476988 7.819955 4.380945 6.781344 9.070119 7.846746 10.155947 10.170707 9.090692 2.173298 4.848220 2.885306 4.210348 1.105762 9.268772 7.080773 5.318760 11.143364 9.367468 5.921842 2.839155 4.989788 1.792847 0.000000 7.320605 12.499076 11.569235 5.448664 3.197131 11.442745 7.802722 4.378544 6.779678 9.138820 7.716000 10.125758 10.225163 8.967895 2.173445 4.849393 2.889329 4.213811 1.105822 9.402784 6.835737 5.318939 11.245477 9.174171 5.924823 2.846130 4.995103 1.792794 1.779829 0.000000 C13H11N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,10,11,13,14,15,7,12,8,9,5,4,6,1,2,3/E:(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:30O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2s3;;s4s5;s1s4s7;s7;s7;s6;s10s12;s11s12;s5;s8;s15;s16s17;s15;s10;s11;s4;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1627186 0.1308181 0.1183728 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= 9316 NPrTT= 48637 LenC2= 7659 LenP2D= 24974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -890.269729716993 -890.294176015931 -0.024446298939 -888.046124634278 2.248051381654 -890.476414575993 -2.430289941716 -890.627625504214 -0.151210928221 -890.406370550001 0.221254954213 -890.667398397864 -0.261027847863 -890.711358131152 -0.043959733288 -890.733019492682 -0.021661361531 -890.737410926584 -0.004391433902 -890.737592359663 -0.000181433079 -890.737622446348 -0.000030086685 -890.737625226224 -0.000002779876 -890.737631304377 -0.000006078153 -890.737649063240 -0.000017758863 -890.737657924884 -0.000008861644 -890.737687202433 -0.000029277549 -890.737686969098 0.000000233335 -890.737687033038 -0.000000063941 -890.737687192661 -0.000000159623 -890.737687541254 -0.000000348593 -890.737687545864 -0.000000004610 -890.737687546149 -0.000000000285 -890.737687546204 -0.000000000055 -890.737687546171 0.000000000034 -890.737687546 25 8.866397266802e+02 -4.589488646663e+03 1.556407010532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735116. 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= 22578 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= 1.04D-14 1.08D-09 XBig12= 9.25D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 5.29D+02 5.19D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.44D+00 1.28D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.18D-03 3.94D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.04D-07 4.15D-05. 23 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 2.24D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 4.26D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.388 3.272 180.039 -4.611 -5.845 74.960 569.041 18.599 460.474 -17.332 -29.987 121.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780.700S 2017-11-22T03:25:24.000+01:00 -18.80984 -18.80965 -18.76179 -14.22032 -14.06262 -14.01273 -10.03319 -9.99692 -9.99050 -9.96318 -9.96177 -9.95477 -9.95354 -9.95068 -9.94470 -9.93490 -9.92304 -9.92234 -9.90186 -1.11910 -0.97630 -0.96397 -0.90969 -0.85629 -0.83178 -0.76164 -0.74327 -0.72559 -0.72091 -0.67339 -0.64714 -0.61809 -0.59363 -0.57767 -0.56181 -0.53402 -0.52412 -0.50220 -0.48091 -0.47793 -0.46376 -0.45365 -0.44321 -0.43632 -0.43096 -0.41771 -0.41380 -0.39838 -0.39353 -0.38889 -0.37316 -0.36785 -0.36636 -0.34768 -0.34654 -0.34183 -0.34079 -0.29218 -0.27931 -0.27184 -0.26830 -0.26563 -0.26234 -0.24755 -0.23267 -0.22862 -0.22128 -0.15121 -0.09534 -0.07913 -0.06738 -0.05201 -0.00696 0.03610 0.05756 0.06976 0.08011 0.09088 0.09181 0.09685 0.11847 0.12391 0.12594 0.13289 0.13404 0.14115 0.14584 0.14759 0.16523 0.17466 0.18037 0.18277 0.19147 0.19581 0.20454 0.21449 0.22726 0.23101 0.23565 0.24283 0.25169 0.25513 0.26368 0.27581 0.28090 0.28936 0.30341 0.30526 0.30887 0.31534 0.32203 0.33071 0.33162 0.33465 0.34208 0.34465 0.34777 0.35800 0.36499 0.36780 0.36934 0.37740 0.38226 0.39208 0.39469 0.39875 0.41217 0.41468 0.42940 0.43941 0.45143 0.46396 0.47028 0.47119 0.48827 0.49949 0.52743 0.53423 0.54257 0.55314 0.58294 0.58346 0.58704 0.59319 0.59651 0.61594 0.63178 0.63645 0.65841 0.66719 0.67042 0.67834 0.70299 0.71935 0.73713 0.75820 0.77249 0.79422 0.81135 0.84534 0.85698 0.86455 0.88175 0.88360 0.88724 0.91434 0.91988 0.92631 0.94194 0.94767 0.98953 1.01376 1.02441 1.03181 1.05348 1.06430 1.09823 1.11089 1.15192 1.16725 1.18992 1.23075 1.25663 1.29317 1.33102 1.34074 1.36339 1.39449 1.43428 1.49358 1.53557 1.69133 1.73429 22.23750 22.33452 22.46864 22.48004 22.52718 22.53566 22.55161 22.61062 22.62257 22.63396 22.68124 22.72667 22.73922 31.33193 31.46898 31.54258 41.43939 41.53833 41.54481 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.259228 -0.200102 -0.202843 -0.418530 -0.114051 0.027342 0.283595 0.152528 0.142483 -0.321566 -0.322783 0.389819 -0.358446 -0.371048 0.174160 -0.282398 -0.306333 -0.169933 -0.780292 0.286793 0.233230 0.332549 0.291331 0.290234 0.308109 0.240993 0.239897 0.250132 0.232286 0.232072 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 O O O N N N C C C C C C C C C C C C C -0.259228 -0.200102 -0.202843 -0.085981 -0.114051 0.027342 0.283595 0.152528 0.142483 -0.034773 -0.089554 0.389819 -0.067115 -0.080814 0.174160 0.025711 -0.065340 0.069964 -0.065801 0.00000 2.40957161e+00 3.31306060e-01 2.31055670e-02 3.35387560e+02 3.27229355e+00 1.80038963e+02 -4.61110826e+00 -5.84520033e+00 7.49597047e+01 -60.2050 -8.2992 -3.2218 -1.3466 -0.0009 -0.0008 -0.0007 22.9637 33.0874 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 -60.1384 22.9600 33.0786 52.8672 63.9338 85.8937 96.8874 167.0791 191.9776 195.1616 229.3788 254.0244 288.7145 302.0719 379.2911 404.6481 408.0501 439.6911 459.9268 494.8539 522.5474 537.8836 587.2929 602.3913 623.9472 657.2644 678.5033 686.8155 710.4197 739.9575 752.1325 765.7917 791.6248 809.0800 845.8688 868.7460 885.0249 921.5785 921.7054 956.5187 985.8300 996.5994 1002.1038 1005.1337 1011.6777 1047.0694 1081.4220 1091.4908 1101.0921 1115.4187 1173.8788 1184.5370 1218.8376 1228.6192 1248.0295 1284.2977 1299.9266 1352.1738 1365.0736 1371.5642 1392.2560 1402.4182 1411.4485 1449.4405 1461.8577 1468.4813 1475.6918 1509.8038 1570.9909 1577.5914 1589.3385 1604.7892 1609.8025 2987.3614 3065.7248 3118.2631 3136.5634 3142.3202 3163.8930 3166.0551 3184.6688 3188.1406 3202.6718 3510.4739 1.0181 5.2089 6.0589 6.5708 6.7507 6.7745 7.3441 6.1798 5.5673 4.1641 5.8520 4.9786 5.8241 7.4602 5.9948 4.1032 2.8935 3.6130 4.2315 8.0075 6.0398 5.2043 2.9821 7.1017 7.0784 5.8909 5.6036 4.0435 1.5232 6.3991 2.2347 4.0074 8.7032 1.5863 1.4134 4.4649 1.7024 2.7811 1.3425 6.8719 1.3703 2.1399 1.3245 2.1848 1.5326 1.5784 1.6319 3.3589 1.9773 1.4672 1.1276 1.3894 4.7748 2.5556 2.0534 4.2674 1.3648 4.5396 5.7786 3.2387 1.2583 11.4411 3.8811 2.5827 1.2027 1.0461 2.2342 2.2831 7.0652 7.3908 5.4219 6.7745 7.0115 1.0382 1.0973 1.0984 1.0906 1.0883 1.0972 1.0898 1.0945 1.0964 1.0963 1.0756 0.0022 0.0016 0.0039 0.0108 0.0163 0.0294 0.0406 0.1016 0.1209 0.0934 0.1814 0.1893 0.2860 0.4011 0.5081 0.3958 0.2839 0.4115 0.5274 1.1553 0.9717 0.8871 0.6060 1.5183 1.6236 1.4994 1.5199 1.1238 0.4529 2.0643 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