Gaussian 09 GINC-KIMIK2073 CBGUSER 000052943 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11947.inp" -scrdir="/scratch/" chk=000052943.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052943 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 14 14 15 16 16 16 17 17 17 9 10 13 8 9 10 13 16 22 7 9 11 10 12 13 18 19 14 20 15 21 15 23 24 17 25 26 27 28 29 1.217 1.217 1.2284 1.4495 1.379 1.3788 1.3873 1.4454 1.0158 1.387 1.4624 1.3797 1.4626 1.3798 1.5138 1.0949 1.0949 1.3977 1.0836 1.3978 1.0837 1.4098 1.0869 1.0869 1.5194 1.0942 1.0942 1.0949 1.0949 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 13 13 16 7 7 9 6 6 10 4 4 4 13 13 18 1 1 4 2 2 4 6 6 14 7 7 15 3 3 5 11 11 15 12 12 14 5 5 5 17 17 25 16 16 16 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 9 10 10 16 22 22 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 5 8 8 15 23 23 14 24 24 17 25 26 25 26 26 27 28 29 28 29 29 123.7193 123.722 112.5587 123.2734 119.189 117.5364 108.0511 121.9543 129.9945 108.0699 121.9424 129.9876 109.5608 109.5253 109.3819 109.0193 109.1504 110.1881 130.146 124.187 105.6669 130.3537 123.9946 105.6516 117.1084 121.9698 120.9218 117.112 121.9698 120.9182 125.2672 123.1883 111.5021 120.9449 119.6638 119.3912 120.9379 119.6657 119.3963 111.1799 107.6646 107.6611 110.9281 110.9187 108.3468 112.9835 112.9934 107.8483 112.0106 105.1379 105.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 8 8 10 10 8 8 9 9 16 16 22 22 13 13 13 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 4 4 18 18 19 19 6 6 20 20 7 7 21 21 11 11 23 23 5 5 5 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 18 19 13 18 19 1 6 1 6 2 7 2 7 3 8 3 8 17 25 26 17 25 26 10 12 10 12 1 4 1 4 14 20 14 20 2 4 2 4 15 21 15 21 3 5 3 5 3 5 15 23 15 23 14 24 14 24 12 24 12 24 27 28 29 27 28 29 27 28 29 89.0839 -151.3816 -30.5236 -90.9255 28.609 149.467 -0.3199 179.5655 179.6885 -0.4261 0.3237 -179.5665 -179.6848 0.4251 0.0009 177.6883 -179.5962 -1.9087 0.0021 121.6987 -121.6807 179.6053 -58.698 57.9225 -0.0016 179.9195 -179.9255 -0.0044 -179.8562 0.2497 0.0596 -179.8345 -0.0323 179.9796 -179.9379 0.074 179.8537 -0.2472 -0.0589 179.8402 0.0301 -179.9725 179.9322 -0.0705 -0.007 -177.7509 -119.8518 62.4043 119.7425 -58.0014 0.0429 -179.988 -179.9689 0.0002 -0.0189 179.9938 179.9837 -0.0036 -0.0179 179.9695 -179.9871 0.0003 -64.2412 64.2362 -179.9994 175.9841 -55.5384 60.226 55.5228 -175.9998 -60.2354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7141 LenP2D= 23745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00548 0.00592 0.01077 0.01136 0.01400 0.01576 0.01599 0.01769 0.01856 0.01904 0.01989 0.02013 0.02026 0.02065 0.02094 0.02237 0.02244 0.02260 0.03757 0.04016 0.05259 0.05460 0.05568 0.05887 0.06694 0.09728 0.10442 0.13208 0.13323 0.15862 0.15987 0.16000 0.16000 0.16001 0.16005 0.16031 0.16083 0.22000 0.22003 0.22532 0.22647 0.23649 0.24454 0.24526 0.24571 0.24988 0.24999 0.25081 0.26369 0.30230 0.31632 0.33459 0.34156 0.34205 0.34254 0.34279 0.34305 0.34329 0.34608 0.34733 0.35169 0.35189 0.35554 0.35591 0.37641 0.39073 0.39983 0.42927 0.43957 0.44979 0.45519 0.45937 0.46470 0.48002 0.48159 0.49968 0.52295 0.88510 0.94063 0.96690 RFO step: Lambda=-1.73090316D-07. 1 2 3 0.00265870 0.00000326 0.00000000 0.00000245 0.00000152 0.00000152 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 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.37163 2.37149 2.38353 2.73838 2.69490 2.69521 2.61044 2.80842 1.93479 2.67725 2.83009 2.65026 2.82997 2.65030 2.95844 2.08860 2.08847 2.68229 2.06822 2.68225 2.06823 2.67979 2.06984 2.06982 2.90802 2.09627 2.09622 2.07977 2.07973 2.09030 2.15652 2.15637 1.95942 2.26142 2.02354 1.99822 1.89408 2.11949 2.26962 1.89418 2.11951 2.26949 1.93417 1.89156 1.89313 1.91362 1.91651 1.91453 2.17763 2.26690 1.83841 2.17777 2.26681 1.83833 2.05201 2.10787 2.12329 2.05201 2.10778 2.12339 2.21036 2.12116 1.95167 2.11167 2.08837 2.08314 2.11167 2.08833 2.08318 2.02667 1.87924 1.87964 1.90236 1.90269 1.86698 1.95273 1.95220 1.88281 1.87550 1.89979 1.89982 1.48461 -2.69805 -0.62047 -1.48678 0.61375 2.69133 0.14975 -3.01364 3.13821 -0.02518 -0.15148 3.01323 -3.13995 0.02476 0.00917 -3.12968 -3.13594 0.00839 -0.00585 2.13149 -2.14394 3.13922 -1.00663 1.00113 -0.00071 -3.14134 3.14041 -0.00022 3.13351 0.01525 -0.00756 -3.12582 0.00251 3.14044 -3.13966 -0.00174 -3.13094 -0.01410 0.00957 3.12642 -0.00231 -3.14025 3.14048 0.00254 0.01926 -3.12491 -2.06808 1.07093 2.11041 -1.03376 -0.00227 3.13720 -3.14017 -0.00069 0.00252 -3.13713 3.14043 0.00077 -0.00024 3.13942 -3.13972 -0.00006 -1.05439 1.05091 3.13971 3.10367 -1.07422 1.01458 1.07153 -3.10636 -1.01755 0.00001 -0.00004 -0.00008 0.00009 -0.00001 0.00002 0.00006 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00009 -0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 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 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00006 0.00011 0.00007 0.00005 0.00002 0.00009 0.00013 0.00009 0.00013 0.00009 0.00002 0.00003 0.00003 0.00006 0.00004 0.00006 0.00004 0.00012 0.00003 0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 0.00013 -0.00011 -0.00020 -0.00010 0.00015 -0.00014 -0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00005 0.00003 -0.00007 0.00009 0.00014 -0.00024 0.00005 -0.00012 0.00008 0.00004 -0.00010 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00020 0.00003 0.00009 -0.00021 -0.00016 0.00005 0.00012 0.00008 -0.00016 0.00026 -0.00013 -0.00018 -0.00069 -0.00054 -0.00085 0.00268 0.00283 0.00252 0.00154 0.00186 -0.00150 -0.00118 -0.00178 -0.00188 0.00126 0.00115 0.00058 0.00058 0.00017 0.00018 0.00009 -0.00003 0.00009 0.00049 0.00038 0.00049 -0.00005 0.00008 -0.00013 0.00000 0.00107 0.00073 0.00116 0.00082 0.00004 0.00004 -0.00006 -0.00007 -0.00076 -0.00065 -0.00091 -0.00079 -0.00004 -0.00002 0.00012 0.00014 0.00012 0.00012 0.00000 0.00000 0.00015 0.00015 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00035 0.00012 -0.00016 -0.00036 0.00011 -0.00017 -0.00021 0.00026 -0.00002 -0.00001 -0.00005 -0.00011 0.00024 -0.00005 0.00003 0.00006 -0.00012 -0.00001 -0.00014 0.00006 -0.00009 0.00007 -0.00010 -0.00005 -0.00005 -0.00006 -0.00010 -0.00006 -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00006 -0.00004 -0.00001 -0.00007 -0.00017 0.00011 0.00013 0.00000 -0.00013 0.00005 0.00003 -0.00007 0.00005 0.00001 -0.00005 0.00000 0.00016 -0.00021 0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00010 -0.00002 0.00012 -0.00013 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00007 0.00007 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00006 -0.00010 -0.00013 0.00010 0.00016 -0.00011 0.00000 0.00005 0.00002 0.00014 -0.00009 -0.00014 0.00111 0.00127 0.00124 0.00212 0.00228 0.00225 0.00145 -0.00016 0.00052 -0.00109 -0.00131 0.00005 -0.00039 0.00097 0.00016 -0.00007 0.00020 -0.00002 0.00131 0.00140 0.00115 0.00126 0.00136 0.00111 -0.00021 0.00015 -0.00038 -0.00002 -0.00095 0.00077 -0.00076 0.00097 0.00007 0.00000 -0.00015 -0.00021 0.00102 -0.00044 0.00062 -0.00084 -0.00003 -0.00004 0.00042 0.00040 -0.00091 -0.00069 -0.00114 -0.00092 -0.00116 -0.00094 -0.00006 0.00000 0.00000 0.00007 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00008 -0.00005 0.00002 -0.00004 0.00018 0.00006 -0.00002 0.00019 0.00007 -0.00003 0.00018 0.00006 -0.00003 -0.00010 -0.00009 0.00028 0.00002 0.00013 0.00014 -0.00007 0.00001 -0.00005 0.00019 0.00000 0.00020 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00002 0.00012 -0.00019 -0.00038 0.00000 0.00028 -0.00014 -0.00014 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00005 0.00019 -0.00028 0.00013 0.00015 -0.00025 0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00006 -0.00004 0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00006 -0.00007 0.00002 0.00005 -0.00007 0.00026 -0.00007 -0.00004 -0.00012 0.00000 -0.00007 0.00012 0.00013 -0.00013 0.00039 -0.00022 -0.00032 0.00042 0.00073 0.00039 0.00480 0.00512 0.00477 0.00299 0.00170 -0.00099 -0.00228 -0.00309 -0.00183 0.00087 0.00212 0.00074 0.00051 0.00038 0.00015 0.00140 0.00137 0.00124 0.00176 0.00173 0.00160 -0.00026 0.00023 -0.00051 -0.00003 0.00012 0.00150 0.00041 0.00179 0.00011 0.00004 -0.00021 -0.00028 0.00026 -0.00108 -0.00029 -0.00163 -0.00007 -0.00006 0.00054 0.00055 -0.00079 -0.00057 -0.00114 -0.00092 -0.00100 -0.00079 -0.00009 -0.00002 -0.00003 0.00005 0.00008 0.00000 0.00007 -0.00001 0.00000 0.00008 -0.00007 0.00001 -0.00038 0.00030 -0.00010 -0.00038 0.00030 -0.00010 -0.00024 0.00044 0.00004 2.37160 2.37139 2.38344 2.73866 2.69492 2.69535 2.61057 2.80836 1.93480 2.67720 2.83027 2.65026 2.83017 2.65029 2.95841 2.08858 2.08844 2.68225 2.06821 2.68221 2.06821 2.67979 2.06984 2.06982 2.90804 2.09628 2.09621 2.07971 2.07971 2.09042 2.15633 2.15599 1.95942 2.26170 2.02340 1.99808 1.89409 2.11952 2.26957 1.89419 2.11952 2.26948 1.93422 1.89175 1.89285 1.91375 1.91666 1.91428 2.17767 2.26685 1.83839 2.17778 2.26682 1.83827 2.05197 2.10793 2.12328 2.05197 2.10783 2.12337 2.21033 2.12113 1.95172 2.11169 2.08843 2.08307 2.11169 2.08838 2.08311 2.02693 1.87917 1.87960 1.90224 1.90269 1.86691 1.95285 1.95233 1.88268 1.87589 1.89957 1.89949 1.48503 -2.69732 -0.62008 -1.48197 0.61887 2.69610 0.15274 -3.01194 3.13722 -0.02746 -0.15457 3.01140 -3.13908 0.02688 0.00991 -3.12917 -3.13556 0.00855 -0.00446 2.13286 -2.14270 3.14097 -1.00490 1.00273 -0.00097 -3.14111 3.13989 -0.00024 3.13363 0.01675 -0.00715 -3.12403 0.00262 3.14047 -3.13988 -0.00202 -3.13069 -0.01518 0.00929 3.12479 -0.00238 -3.14031 3.14102 0.00309 0.01848 -3.12548 -2.06922 1.07000 2.10941 -1.03455 -0.00237 3.13718 -3.14019 -0.00065 0.00260 -3.13713 3.14050 0.00077 -0.00024 3.13950 -3.13979 -0.00005 -1.05477 1.05121 3.13961 3.10328 -1.07392 1.01448 1.07129 -3.10591 -1.01751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000021 0.009654 0.002659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.341943e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 14 14 15 16 16 16 17 17 17 9 10 13 8 9 10 13 16 22 7 9 11 10 12 13 18 19 14 20 15 21 15 23 24 17 25 26 27 28 29 1.255 1.2549 1.2613 1.4491 1.4261 1.4262 1.3814 1.4862 1.0238 1.4167 1.4976 1.4025 1.4976 1.4025 1.5655 1.1052 1.1052 1.4194 1.0945 1.4194 1.0945 1.4181 1.0953 1.0953 1.5389 1.1093 1.1093 1.1006 1.1005 1.1061 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 13 13 16 7 7 9 6 6 10 4 4 4 13 13 18 1 1 4 2 2 4 6 6 14 7 7 15 3 3 5 11 11 15 12 12 14 5 5 5 17 17 25 16 16 16 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 9 10 10 16 22 22 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 5 8 8 15 23 23 14 24 24 17 25 26 25 26 26 27 28 29 28 29 29 123.5597 123.5512 112.2665 129.5698 115.9401 114.4898 108.5227 121.4379 130.0394 108.5284 121.4391 130.0325 110.8196 108.3787 108.4685 109.6425 109.8079 109.6946 124.7689 129.8837 105.3334 124.7768 129.8787 105.3287 117.5716 120.7723 121.6558 117.5712 120.767 121.6614 126.6441 121.5336 111.8222 120.9901 119.6549 119.355 120.9899 119.6524 119.3576 116.1194 107.6724 107.6953 108.9971 109.0159 106.9699 111.883 111.8528 107.8772 107.4581 108.8498 108.8514 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 9 10 10 10 8 8 10 10 8 8 9 9 16 16 22 22 13 13 13 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 4 4 18 18 19 19 6 6 20 20 7 7 21 21 11 11 23 23 5 5 5 25 25 25 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 13 18 19 13 18 19 1 6 1 6 2 7 2 7 3 8 3 8 17 25 26 17 25 26 10 12 10 12 1 4 1 4 14 20 14 20 2 4 2 4 15 21 15 21 3 5 3 5 3 5 15 23 15 23 14 24 14 24 12 24 12 24 27 28 29 27 28 29 27 28 85.0619 -154.5869 -35.5503 -85.1861 35.1652 154.2017 8.5802 -172.6687 179.8061 -1.4428 -8.6793 172.6454 -179.9061 1.4186 0.5255 -179.3175 -179.6761 0.481 -0.3354 122.1252 -122.8386 179.8638 -57.6756 57.3606 -0.041 -179.9856 179.9321 -0.0125 179.5369 0.8738 -0.4331 -179.0962 0.1438 179.9338 -179.8895 -0.0995 -179.3899 -0.8078 0.5484 179.1305 -0.1323 -179.9231 179.9362 0.1455 1.1037 -179.0441 -118.4925 61.3596 120.9178 -59.2301 -0.1302 179.7484 -179.9182 -0.0397 0.1447 -179.7445 179.9334 0.0443 -0.014 179.8755 -179.8929 -0.0034 -60.4119 60.2128 179.8924 177.827 -61.5483 58.1313 61.3942 -177.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633229 0.000000 3.692059 3.742808 0.000000 2.355229 2.356947 2.692832 0.000000 4.624614 4.702342 2.324168 3.652779 0.000000 2.370639 3.469819 4.196157 2.264854 5.728041 0.000000 3.470425 2.368735 4.208806 2.264616 5.745907 1.387009 0.000000 2.981079 2.984485 2.415933 1.449451 2.399152 3.671549 3.671398 0.000000 1.217039 3.480200 3.304748 1.379036 4.493435 1.462403 2.306395 2.494368 0.000000 3.479396 1.217013 3.331411 1.378787 4.531083 2.306857 1.462632 2.494180 2.293831 0.000000 3.033396 4.730477 5.328250 3.618543 6.965052 1.379662 2.419253 4.983771 2.575965 3.628847 0.000000 4.731723 3.030147 5.348825 3.618406 6.995388 2.419225 1.379789 4.983741 3.628483 2.576217 2.847187 0.000000 3.600076 3.632828 1.228448 2.421137 1.387316 4.407437 4.414512 1.513838 3.272088 3.287964 5.653097 5.664592 0.000000 4.403288 5.088813 6.267121 4.580085 8.033637 2.369514 2.751467 6.016365 3.785747 4.191467 1.397739 2.442884 6.677425 0.000000 5.091131 4.400282 6.275781 4.580095 8.046705 2.751441 2.369700 6.016415 4.191177 3.786108 2.442934 1.397778 6.682269 1.409839 0.000000 5.691082 5.819109 2.896916 4.907846 1.445425 6.833900 6.865084 3.785098 5.647945 5.710209 8.003750 8.058523 2.492832 9.056509 9.080532 0.000000 5.723414 5.865178 2.470582 5.034646 2.446348 6.631093 6.667201 4.274434 5.630210 5.700380 7.691052 7.755008 2.767441 8.656837 8.685016 1.519361 0.000000 3.957349 2.699905 3.107275 2.088197 2.675835 4.308641 4.006281 1.094906 3.334658 2.638738 5.665194 5.189975 2.137954 6.558993 6.361368 4.067749 4.732147 0.000000 2.708056 3.949844 3.108248 2.086411 2.644365 4.006656 4.303512 1.094919 2.643727 3.327145 5.191786 5.658700 2.139639 6.360386 6.554704 4.021246 4.692230 1.795860 0.000000 2.905876 5.626866 5.706849 4.166112 7.253592 2.158926 3.408275 5.394579 2.900310 4.462751 1.083649 3.930836 6.014213 2.164402 3.428473 8.245526 7.939663 6.190463 5.412068 0.000000 5.627699 2.901996 5.740670 4.165950 7.304857 3.408318 2.159078 5.394575 4.462450 2.900490 3.930880 1.083694 6.033265 3.428463 2.164438 8.338979 8.048498 5.407123 6.181732 5.014529 0.000000 4.887403 4.949647 3.207725 3.914834 1.015750 6.087604 6.101546 2.493049 4.796636 4.825907 7.348236 7.372148 2.081075 8.441072 8.451438 2.116253 3.382520 2.520486 2.486081 7.624138 7.664722 0.000000 5.158802 6.168997 7.215768 5.610913 9.017355 3.360963 3.838250 7.031851 4.707777 5.277085 2.153813 3.419173 7.667561 1.086941 2.161762 10.007163 9.555391 7.610801 7.310063 2.492573 4.316582 9.435212 0.000000 6.171387 5.155400 7.228948 5.610897 9.037767 3.838222 3.361154 7.031893 5.276792 4.708107 3.419229 2.153867 7.674938 2.161815 1.086939 10.045301 9.600177 7.310130 7.605619 4.316608 2.492608 9.451464 2.476800 0.000000 6.602056 6.088516 3.644163 5.542068 2.060688 7.577911 7.447019 4.359713 6.444770 6.187347 8.809997 8.578008 3.185549 9.795281 9.692794 1.094221 2.166441 4.382693 4.683646 9.133201 8.735636 2.443719 10.782584 10.618594 0.000000 5.911084 6.696239 3.643961 5.507103 2.060649 7.369178 7.566543 4.336427 6.081732 6.470173 8.471090 8.821204 3.185413 9.616841 9.771472 1.094229 2.166330 4.710199 4.306669 8.585985 9.185994 2.439239 10.525619 10.772876 1.774379 0.000000 5.080908 5.973296 2.267944 4.802679 2.783557 6.139978 6.375141 4.224165 5.138187 5.591894 7.077167 7.491967 2.782753 8.100453 8.283067 2.192324 1.094871 4.906732 4.528811 7.214403 7.917788 3.736087 8.934386 9.223818 3.095279 2.521600 0.000000 5.887314 5.265821 2.267973 4.843507 2.783661 6.394422 6.229238 4.248567 5.572428 5.253995 7.488318 7.196967 2.782816 8.316063 8.187655 2.192445 1.094871 4.585740 4.896713 7.871769 7.377630 3.739224 9.242312 9.038626 2.521979 3.095292 1.815491 0.000000 6.724537 6.887313 3.532055 6.129448 3.373323 7.668997 7.711263 5.356107 6.688414 6.768373 8.681956 8.758602 3.856089 9.631257 9.665521 2.129668 1.097611 5.775533 5.728765 8.895469 9.026842 4.213117 10.500053 10.555189 2.474463 2.474390 1.741019 1.741026 0.000000 1.1248899 0.2553531 0.2380934 -10.01801 -10.01794 -10.00544 -9.95590 -9.93569 -9.92456 -9.92427 -9.92366 -9.92364 -9.92214 -9.92175 -9.87274 -1.00921 -0.98871 -0.97304 -0.91176 -0.85919 -0.81508 -0.75096 -0.70791 -0.70236 -0.66665 -0.62669 -0.60202 -0.57331 -0.57302 -0.52553 -0.52222 -0.49107 -0.47538 -0.46642 -0.43618 -0.43540 -0.42962 -0.41202 -0.41019 -0.40529 -0.39988 -0.38377 -0.37548 -0.36579 -0.36268 -0.34123 -0.34002 -0.33624 -0.32942 -0.32741 -0.32023 -0.31877 -0.25841 -0.25107 -0.24433 -0.23855 -0.22308 -0.21768 -0.20129 -0.11050 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0.37101 0.20999 1.15912 0.83099 0.82764 0.66587 1.00132 0.99634 1.13496 0.14434 0.00884 0.38499 1.15912 0.83121 0.82290 0.69294 0.96678 1.18589 0.97546 0.07498 0.49876 0.15939 1.17423 0.81370 0.75522 0.44725 0.91398 0.94179 0.80950 0.01167 -0.20070 0.19202 1.17423 0.81370 0.75530 0.44719 0.91511 0.93974 0.81012 0.01054 -0.19801 0.19123 1.17417 0.81416 0.73045 0.68933 0.78339 0.99082 0.92638 0.07335 0.21314 0.16308 1.17440 0.81384 0.79725 0.14547 0.90887 0.87214 0.77202 0.15720 0.09354 0.15820 1.17440 0.81385 0.79719 0.14575 0.90679 0.87591 0.77056 0.16119 0.08957 0.16022 1.17434 0.81399 0.75594 0.53490 0.90391 0.96880 0.76383 0.05919 0.19086 0.18857 1.17434 0.81399 0.75594 0.53498 0.90386 0.96879 0.76377 0.05879 0.19151 0.18809 1.17449 0.81416 0.79249 0.17778 0.87388 0.74422 0.89313 0.03381 0.15773 0.02722 1.17441 0.81412 0.75945 0.51172 0.92094 0.92456 0.76759 0.12160 0.00182 0.22089 1.17441 0.81412 0.75947 0.51172 0.92189 0.92289 0.76826 0.12772 -0.00892 0.22543 1.17428 0.81430 0.73746 0.59270 0.83629 0.95751 0.86379 0.11096 0.18687 0.08294 1.17420 0.81433 0.72862 0.67605 0.93237 0.94582 0.84900 0.16638 0.25166 0.12588 0.50934 0.21407 0.50939 0.21523 0.51608 0.21003 0.51605 0.21000 0.50232 0.19088 0.51869 0.24088 0.51869 0.24088 0.52132 0.25985 0.52121 0.25955 0.51137 0.24070 0.51130 0.24052 0.51667 0.27818 -0.6098 -0.0126 2.1438 2.2289 -64.6449 -108.3392 -96.4324 0.8132 -12.6489 -0.6453 25.1606 -18.5337 -6.6269 0.8132 -12.6489 -0.6453 9.8912 2.7401 22.3443 27.0348 0.1098 4.3460 -4.1687 -2.1001 -12.6706 1.5452 -4239.5975 -881.9845 -506.4055 7.8281 -209.7313 7.6524 -0.2849 -34.6623 1.2373 -887.5502 -882.2807 -222.8821 0.3153 -19.8587 1.0701 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705924 0.000000 3.731046 3.709530 0.000000 2.376981 2.377151 2.754556 0.000000 4.620751 4.644875 2.361982 3.698899 0.000000 2.495666 3.590917 4.153161 2.325098 5.764782 0.000000 3.590995 2.495490 4.146591 2.325106 5.770176 1.416737 0.000000 2.952853 2.953065 2.471293 1.449088 2.442734 3.726228 3.726165 0.000000 1.255015 3.566543 3.333816 1.426080 4.549732 1.497618 2.366024 2.533440 0.000000 3.566596 1.254939 3.321000 1.426246 4.561675 2.366056 1.497554 2.533486 2.368388 0.000000 3.206515 4.881788 5.284453 3.702549 7.014750 1.402460 2.459001 5.063397 2.629091 3.705686 0.000000 4.881943 3.206211 5.273840 3.702574 7.023698 2.459031 1.402478 5.063306 3.705702 2.628976 2.879744 0.000000 3.607222 3.610188 1.261312 2.482624 1.381385 4.435916 4.436146 1.565541 3.325633 3.326773 5.692117 5.692415 0.000000 4.594708 5.270864 6.203038 4.681897 8.079105 2.413378 2.798812 6.111997 3.862747 4.275359 1.419408 2.469483 6.715488 0.000000 5.271109 4.594397 6.198524 4.681903 8.082893 2.798838 2.413369 6.111951 4.275423 3.862638 2.469506 1.419383 6.715571 1.418084 0.000000 5.816161 5.831818 3.083806 5.061944 1.486154 6.977818 6.981170 3.901629 5.820590 5.827951 8.160714 8.166448 2.594689 9.198068 9.200519 0.000000 6.119132 6.114708 2.889466 5.448644 2.567176 7.015195 7.013251 4.603607 6.056932 6.053996 8.078132 8.074566 3.060051 9.015681 9.014031 1.538859 0.000000 3.936364 2.640132 3.170170 2.081193 2.730147 4.380947 4.077561 1.105242 3.383922 2.676021 5.764383 5.292656 2.199036 6.678308 6.483158 4.157420 5.013812 0.000000 2.645105 3.934673 3.184980 2.082286 2.716846 4.080128 4.382021 1.105172 2.679430 3.383805 5.295702 5.765200 2.201121 6.485642 6.679883 4.152050 5.020404 1.807281 0.000000 3.066430 5.766565 5.674478 4.239280 7.303117 2.176087 3.451963 5.464800 2.933111 4.539491 1.094456 3.974146 6.050679 2.200712 3.468533 8.409209 8.333565 6.279091 5.503417 0.000000 5.766616 3.065963 5.656989 4.239220 7.318132 3.451955 2.176050 5.464542 4.539412 2.932867 3.974149 1.094460 6.051071 3.468553 2.200751 8.418900 8.327395 5.499581 6.279042 5.068509 0.000000 4.809319 4.851030 3.225273 3.893131 1.023848 6.096630 6.106307 2.469357 4.800441 4.821289 7.378263 7.394485 2.047885 8.478522 8.485455 2.125657 3.471310 2.516116 2.485217 7.649327 7.676735 0.000000 5.360775 6.360936 7.151588 5.719926 9.065101 3.410683 3.893985 7.134807 4.788487 5.369417 2.180109 3.453836 7.707624 1.095313 2.175668 10.150853 9.910447 7.738815 7.444242 2.535808 4.365917 9.478003 0.000000 6.361176 5.360390 7.144659 5.719907 9.070993 3.893998 3.410650 7.134707 5.369463 4.788328 3.453867 2.180050 7.707710 2.175686 1.095300 10.154709 9.907757 7.441457 7.740171 4.365897 2.535831 9.488864 2.492007 0.000000 6.694601 6.057042 3.836950 5.657208 2.107163 7.700138 7.538991 4.436290 6.589242 6.270599 8.949616 8.666170 3.279262 9.921860 9.797117 1.109299 2.170251 4.424024 4.766157 9.280588 8.794276 2.445931 10.913625 10.713711 0.000000 6.036144 6.714515 3.839424 5.659141 2.107441 7.529437 7.699884 4.445051 6.259624 6.597724 8.650808 8.950496 3.283125 9.784570 9.916366 1.109273 2.170477 4.787199 4.429203 8.773172 9.287130 2.444407 10.697949 10.909078 1.783067 0.000000 5.542826 6.240247 2.646180 5.248508 2.873170 6.551579 6.736922 4.572792 5.605334 5.962145 7.490931 7.817807 3.050170 8.475328 8.619394 2.200409 1.100568 5.202963 4.895341 7.641922 8.197874 3.818343 9.304357 9.534039 3.101739 2.540790 0.000000 6.247888 5.527567 2.639877 5.243717 2.871266 6.743473 6.550560 4.561807 5.966882 5.597003 7.829939 7.489512 3.043533 8.630143 8.479968 2.200015 1.100545 4.870100 5.198509 8.214378 7.635168 3.817818 9.547893 9.308375 2.541054 3.101651 1.774600 0.000000 7.152889 7.147431 3.983245 6.551712 3.480347 8.101434 8.099178 5.665053 7.144870 7.141426 9.133377 9.129167 4.141332 10.059894 10.057930 2.153299 1.106137 6.022583 6.029432 9.359357 9.352042 4.266868 10.932445 10.929216 2.461273 2.462683 1.794834 1.794833 0.000000 1.0419608 0.2439501 0.2299531 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7084 LenP2D= 23458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.268130624347 -798.361652419966 -0.093521795618 -798.530572868621 -0.168920448656 -797.706998758230 0.823574110392 -798.581108642743 -0.874109884513 -798.652448636976 -0.071339994234 -798.655907239624 -0.003458602648 -798.656550521573 -0.000643281949 -798.656594185983 -0.000043664410 -798.656597177150 -0.000002991167 -798.656561397468 0.000035779682 -798.656561213141 0.000000184328 -798.656561616888 -0.000000403748 -798.656561699462 -0.000000082574 -798.656561717340 -0.000000017877 -798.656561717645 -0.000000000306 -798.656561717654 -0.000000000009 -798.656561717660 -0.000000000006 -798.656561718 18 7.963517615347e+02 -4.213076771793e+03 1.444328474692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39896692e-01 -4.97276114e-03 8.43429653e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033149133 0.053529492 0.015273994 -0.031659159 -0.055742020 0.011443178 0.031101580 -0.000645660 -0.033817602 -0.042776417 -0.002642024 0.027693459 0.018587277 -0.001827483 0.002816319 0.006314137 -0.000465522 -0.002603078 0.006415687 0.001011659 -0.002621827 0.011152904 -0.001432033 0.002099077 0.031929473 -0.010658236 -0.014859738 0.032378132 0.013017483 -0.014267676 0.004533043 0.012808573 -0.001187581 0.004934110 -0.012494400 -0.002112197 -0.026060718 0.002865071 0.035093412 0.011515545 -0.002240886 -0.004209233 0.011378371 0.002955506 -0.003964595 -0.002416744 -0.000557292 -0.001972792 -0.025300434 0.002095281 -0.021039417 0.001832644 -0.004954721 0.005240528 0.001025527 0.004342908 0.005216549 -0.001982298 0.007320210 0.000832591 -0.001747410 -0.007392497 0.000304730 0.001319413 -0.000314061 0.005513136 0.004978796 0.002539086 -0.001777496 0.005055501 -0.002216087 -0.001945002 -0.008878259 -0.006093947 -0.002113326 -0.008296085 0.006885664 -0.001090785 0.004438056 -0.002285027 0.000002931 0.004483288 0.002035588 0.000303459 -0.011106828 0.000555375 -0.002251017 0.055742020 0.015515438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.688462074575 -798.688563081087 -0.000101006513 -798.688559552211 0.000003528876 -798.688563991557 -0.000004439346 -798.688544137725 0.000019853832 -798.688544001673 0.000000136053 -798.688544336404 -0.000000334732 -798.688544392428 -0.000000056023 -798.688544442719 -0.000000050291 -798.688544443844 -0.000000001125 -798.688544443937 -0.000000000093 -798.688544443954 -0.000000000017 -798.688544443980 -0.000000000026 -798.688544444 13 7.949228914104e+02 -4.160264374411e+03 1.418858946671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85913 0.97882 0.85601 1.24775 1.08439 1.03567 0.39911 0.24600 0.36390 1.13254 0.85913 0.97885 0.85606 1.24840 1.07583 1.04354 0.39958 0.23893 0.37002 1.13251 0.85919 0.97281 0.86425 1.26945 1.03560 1.07521 0.41937 0.38180 0.24077 1.15922 0.83098 0.82661 0.69804 0.98115 0.97563 1.12720 0.14807 0.06396 0.39915 1.15917 0.83120 0.82315 0.70869 0.95579 1.18084 0.96951 0.06701 0.49899 0.16773 1.17431 0.81378 0.75137 0.49869 0.89483 0.92265 0.80517 -0.00052 -0.23276 0.18589 1.17431 0.81378 0.75138 0.49889 0.89502 0.92068 0.80693 -0.00071 -0.23159 0.18430 1.17424 0.81421 0.72909 0.69959 0.77141 0.98517 0.91371 0.08141 0.20454 0.16272 1.17455 0.81388 0.79494 0.21840 0.88151 0.84555 0.75685 0.14911 0.08670 0.16403 1.17455 0.81388 0.79501 0.21813 0.88110 0.84892 0.75379 0.14932 0.08210 0.16817 1.17439 0.81402 0.75547 0.55862 0.88681 0.95933 0.76270 0.06898 0.18330 0.19091 1.17439 0.81402 0.75548 0.55864 0.88676 0.95954 0.76254 0.06894 0.18412 0.19008 1.17457 0.81422 0.79200 0.21883 0.85625 0.73447 0.88134 0.05082 0.16062 0.03522 1.17444 0.81415 0.75926 0.52419 0.90828 0.91785 0.76856 0.12716 0.00104 0.21690 1.17444 0.81415 0.75926 0.52419 0.90839 0.91628 0.77002 0.12774 -0.00696 0.22428 1.17435 0.81434 0.73510 0.61255 0.80140 0.94960 0.86843 0.11100 0.17251 0.09711 1.17423 0.81441 0.72740 0.67668 0.93186 0.94451 0.83784 0.17236 0.25126 0.10935 0.50514 0.22308 0.50532 0.22452 0.51099 0.22072 0.51098 0.22068 0.50043 0.19197 0.51439 0.24818 0.51440 0.24818 0.51453 0.26767 0.51454 0.26762 0.50860 0.24622 0.50859 0.24601 0.51014 0.28754 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.203341 -0.202889 -0.250957 -0.210006 -0.362083 0.186603 0.186995 -0.536083 0.114480 0.115036 -0.354525 -0.354500 0.281647 -0.211824 -0.211798 -0.336395 -0.639908 0.271782 0.270151 0.268286 0.268348 0.307601 0.237431 0.237423 0.217796 0.217834 0.245179 0.245401 0.202316 0.00000 -2.20325540e-01 -1.38803800e-02 5.92439964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5600 -0.0353 1.5058 1.6070 -58.8236 -108.7495 -97.7076 0.5961 -12.0626 -0.6240 29.6033 -20.3226 -9.2807 0.5961 -12.0626 -0.6240 -15.9027 0.3740 12.4335 27.2491 0.6141 -10.3323 -7.6370 -3.5192 -18.5234 1.7711 -4237.9349 -906.9848 -580.1249 7.5222 -210.4689 4.3265 -11.3718 -56.9815 -9.3657 -919.1671 -911.0388 -244.0062 -0.2288 -31.8237 -1.8259 0 -798.6885444 2.801E-9 3.899E-5 22.009316,-15.1093508,-6.8999652,0.443205,-8.968219,-0.4639293 C01 [X(C12H12N2O3)] -0.2203255 -0.0138804 0.59244 @ 0.000000709 0.000000821 0.000023820 0.000012634 0.000037289 0.000016957 -0.000016036 0.000023180 0.000086530 0.000158230 0.000045201 0.000092988 -0.000059365 0.000004611 -0.000029037 0.000061048 -0.000063741 -0.000030641 0.000055026 0.000070390 -0.000037583 -0.000104431 -0.000024728 -0.000028767 -0.000074805 0.000031708 -0.000021391 -0.000083614 -0.000105261 -0.000064315 0.000001405 0.000002677 0.000015411 0.000001031 0.000003655 0.000009866 0.000080411 -0.000044114 -0.000055927 -0.000016634 -0.000004000 0.000002955 -0.000016526 0.000010840 0.000005596 0.000026529 0.000009295 0.000001811 0.000051435 -0.000007393 0.000009508 -0.000003074 0.000022988 0.000020327 0.000018921 -0.000000631 -0.000013389 -0.000000783 -0.000007556 -0.000002927 0.000001469 0.000012576 -0.000008297 -0.000003520 -0.000020817 -0.000000876 -0.000000904 -0.000003871 -0.000000531 0.000000820 0.000011841 -0.000002223 -0.000011113 0.000005305 0.000017627 0.000000825 -0.000004437 0.000006145 -0.000032356 -0.000000922 0.000004443 -0.000032855 -0.000002552 -0.000003793 -0.000014479 -0.000002353 -0.000014285 220.13999999999993 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000052943 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8429.inp" -scrdir="/scratch/" chk=000052943-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 000052943 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000046 0.069082 0.029636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.974344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.7939684686 194 456 194 61 61 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 29 29 29 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705923 0.000000 3.731046 3.709530 0.000000 2.376982 2.377150 2.754557 0.000000 4.620751 4.644875 2.361982 3.698899 0.000000 2.495667 3.590917 4.153161 2.325099 5.764783 0.000000 3.590995 2.495490 4.146592 2.325106 5.770176 1.416737 0.000000 2.952853 2.953065 2.471293 1.449087 2.442734 3.726229 3.726165 0.000000 1.255015 3.566542 3.333817 1.426080 4.549733 1.497618 2.366024 2.533440 0.000000 3.566596 1.254939 3.321000 1.426246 4.561675 2.366057 1.497555 2.533486 2.368388 0.000000 3.206515 4.881788 5.284453 3.702549 7.014749 1.402459 2.459001 5.063397 2.629091 3.705686 0.000000 4.881943 3.206210 5.273840 3.702574 7.023698 2.459032 1.402478 5.063306 3.705702 2.628976 2.879745 0.000000 3.607221 3.610189 1.261313 2.482624 1.381385 4.435917 4.436146 1.565541 3.325633 3.326773 5.692117 5.692415 0.000000 4.594708 5.270864 6.203039 4.681898 8.079105 2.413377 2.798812 6.111997 3.862747 4.275359 1.419409 2.469483 6.715488 0.000000 5.271109 4.594396 6.198524 4.681904 8.082893 2.798838 2.413369 6.111951 4.275422 3.862639 2.469506 1.419384 6.715571 1.418083 0.000000 5.816160 5.831818 3.083806 5.061944 1.486154 6.977819 6.981170 3.901630 5.820591 5.827951 8.160714 8.166448 2.594689 9.198069 9.200519 0.000000 6.119132 6.114709 2.889467 5.448644 2.567177 7.015196 7.013252 4.603608 6.056933 6.053996 8.078132 8.074566 3.060052 9.015681 9.014032 1.538859 0.000000 3.936363 2.640132 3.170170 2.081193 2.730147 4.380948 4.077562 1.105242 3.383922 2.676021 5.764383 5.292656 2.199036 6.678308 6.483158 4.157420 5.013812 0.000000 2.645104 3.934673 3.184980 2.082286 2.716846 4.080128 4.382021 1.105172 2.679430 3.383805 5.295702 5.765200 2.201121 6.485642 6.679882 4.152051 5.020404 1.807281 0.000000 3.066429 5.766565 5.674478 4.239281 7.303116 2.176087 3.451963 5.464800 2.933111 4.539491 1.094456 3.974147 6.050678 2.200712 3.468533 8.409209 8.333565 6.279091 5.503417 0.000000 5.766615 3.065962 5.656989 4.239219 7.318132 3.451955 2.176050 5.464542 4.539412 2.932867 3.974149 1.094459 6.051071 3.468553 2.200752 8.418900 8.327395 5.499581 6.279042 5.068509 0.000000 4.809319 4.851030 3.225273 3.893130 1.023848 6.096630 6.106307 2.469357 4.800441 4.821288 7.378263 7.394485 2.047885 8.478522 8.485455 2.125657 3.471310 2.516116 2.485217 7.649326 7.676734 0.000000 5.360775 6.360935 7.151588 5.719926 9.065101 3.410683 3.893984 7.134807 4.788486 5.369417 2.180110 3.453836 7.707624 1.095313 2.175668 10.150853 9.910447 7.738815 7.444242 2.535809 4.365917 9.478003 0.000000 6.361176 5.360390 7.144660 5.719908 9.070993 3.893997 3.410650 7.134708 5.369462 4.788329 3.453867 2.180050 7.707711 2.175686 1.095300 10.154709 9.907758 7.441457 7.740171 4.365897 2.535831 9.488864 2.492007 0.000000 6.694600 6.057042 3.836950 5.657208 2.107163 7.700138 7.538992 4.436290 6.589242 6.270599 8.949616 8.666170 3.279262 9.921860 9.797118 1.109299 2.170252 4.424023 4.766157 9.280588 8.794275 2.445931 10.913625 10.713711 0.000000 6.036143 6.714515 3.839424 5.659141 2.107441 7.529437 7.699884 4.445052 6.259624 6.597724 8.650808 8.950495 3.283125 9.784569 9.916366 1.109273 2.170477 4.787199 4.429203 8.773171 9.287129 2.444408 10.697949 10.909078 1.783067 0.000000 5.542826 6.240248 2.646180 5.248509 2.873170 6.551579 6.736922 4.572793 5.605334 5.962146 7.490931 7.817807 3.050171 8.475328 8.619394 2.200409 1.100568 5.202963 4.895342 7.641922 8.197874 3.818344 9.304357 9.534040 3.101740 2.540790 0.000000 6.247888 5.527567 2.639877 5.243717 2.871266 6.743473 6.550560 4.561808 5.966882 5.597003 7.829939 7.489512 3.043533 8.630143 8.479968 2.200015 1.100545 4.870100 5.198509 8.214378 7.635168 3.817818 9.547893 9.308375 2.541055 3.101651 1.774600 0.000000 7.152888 7.147431 3.983244 6.551712 3.480347 8.101433 8.099178 5.665053 7.144871 7.141426 9.133377 9.129167 4.141331 10.059893 10.057930 2.153298 1.106136 6.022582 6.029431 9.359357 9.352041 4.266867 10.932445 10.929216 2.461273 2.462683 1.794834 1.794833 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,15,11,12,8,6,7,13,9,10,5,4,3,1,2/E:(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:29O1O1O1NNC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s4;s1s4s6;s2s4s7;s6;s7;s3s5s8;s11;s12s14;s5;s16;s8;s8;s11;s12;s5;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0419608 0.2439500 0.2299531 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7084 LenP2D= 23458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.302627272647 -797.924881922084 0.377745350563 -798.447033490697 -0.522151568613 -798.675578509276 -0.228545018579 -798.668909164837 0.006669344439 -798.680922018447 -0.012012853610 -798.688506951781 -0.007584933334 -798.688569054976 -0.000062103195 -798.688573787663 -0.000004732687 -798.688541032766 0.000032754897 -798.688537367871 0.000003664895 -798.688541603249 -0.000004235378 -798.688541613213 -0.000000009964 -798.688541663038 -0.000000049825 -798.688541667865 -0.000000004827 -798.688541668220 -0.000000000355 -798.688541668479 -0.000000000259 -798.688541668828 -0.000000000349 -798.688541668849 -0.000000000020 -798.688541668840 0.000000000009 -798.688541668845 -0.000000000005 -798.688541669 21 7.949229128967e+02 -4.160264412610e+03 1.418858989576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 4.40D+02 1.61D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.39D+02 3.37D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 6.41D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.92D-04 3.87D-03. 71 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.85D-08 2.80D-05. 13 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 4.86D-12 3.26D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.44D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.580 0.420 148.776 -31.427 0.143 102.794 331.923 1.348 376.123 -88.842 0.680 185.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.300S 2017-05-18T03:41:20.000+02:00 -18.76753 -18.76744 -18.73530 -14.05632 -14.03550 -10.02513 -10.02506 -10.00779 -9.95636 -9.94692 -9.93828 -9.93798 -9.93416 -9.93413 -9.93336 -9.93307 -9.88515 -0.98580 -0.96668 -0.94934 -0.88590 -0.85167 -0.80761 -0.74051 -0.70612 -0.69906 -0.66373 -0.61702 -0.60062 -0.57245 -0.56098 -0.52162 -0.51576 -0.48179 -0.47350 -0.45764 -0.43316 -0.42893 -0.42572 -0.41057 -0.40309 -0.40058 -0.39861 -0.38286 -0.37197 -0.35684 -0.35254 -0.34418 -0.33858 -0.33287 -0.33038 -0.32891 -0.32811 -0.31192 -0.25507 -0.25243 -0.24483 -0.23991 -0.22238 -0.21917 -0.20417 -0.11849 -0.07488 -0.02360 -0.01777 0.01590 0.03625 0.08236 0.08901 0.09317 0.09913 0.10260 0.11199 0.11942 0.12675 0.13250 0.13549 0.14134 0.15101 0.16585 0.16866 0.17094 0.17252 0.18285 0.18357 0.19129 0.19717 0.21919 0.23010 0.24253 0.24520 0.25668 0.26195 0.26736 0.26964 0.27511 0.28343 0.28536 0.28991 0.29680 0.30498 0.32109 0.32445 0.32499 0.33729 0.34547 0.34618 0.35389 0.35819 0.36541 0.37106 0.38255 0.39982 0.41531 0.42672 0.42782 0.43637 0.43830 0.44602 0.45191 0.46592 0.47041 0.50123 0.52248 0.52647 0.52750 0.53709 0.54170 0.59524 0.59997 0.61223 0.62271 0.63045 0.63924 0.66326 0.67184 0.72154 0.72473 0.73647 0.76445 0.77665 0.79496 0.81566 0.83137 0.84383 0.86492 0.88074 0.88702 0.89680 0.91264 0.91795 0.94061 0.94397 0.98696 0.99210 0.99925 1.03285 1.05622 1.06588 1.06908 1.08439 1.09634 1.10635 1.10974 1.13384 1.15416 1.16327 1.19667 1.24098 1.29377 1.33503 1.39463 1.44010 1.49802 1.64607 1.72175 1.74930 22.25340 22.41000 22.46933 22.50790 22.54223 22.56114 22.56160 22.58707 22.62552 22.66668 22.67322 22.77095 31.46872 31.49270 41.52283 41.55327 41.57336 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.203370 -0.202878 -0.250952 -0.210042 -0.362113 0.186646 0.186987 -0.536103 0.114582 0.115026 -0.354545 -0.354493 0.281608 -0.211799 -0.211837 -0.336366 -0.639913 0.271774 0.270167 0.268285 0.268342 0.307605 0.237420 0.237441 0.217798 0.217831 0.245183 0.245399 0.202316 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 O O O N N C C C C C C C C C C C C -0.203370 -0.202878 -0.250952 -0.210042 -0.054508 0.186646 0.186987 0.005838 0.114582 0.115026 -0.086260 -0.086151 0.281608 0.025621 0.025604 0.099264 0.052986 0.00000 2.08431560e-01 2.39517840e-02 -5.96385218e-01 2.03579609e+02 4.20412639e-01 1.48775906e+02 -3.14274130e+01 1.43284061e-01 1.02793809e+02 -85.6913 -12.2936 -9.4302 -0.0007 -0.0007 -0.0006 7.1003 9.4295 38.7716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.6910 -8.2067 38.5693 38.9449 112.4567 120.9670 139.2313 176.8038 207.3612 221.4907 248.1357 267.8024 291.2207 330.3537 353.6757 406.3875 417.7746 455.4895 521.7867 530.8294 539.8084 595.5780 605.6596 657.7531 682.7572 685.5444 703.5323 735.1478 787.8696 797.2144 799.3104 832.0876 855.7498 897.6472 906.8098 942.2827 973.9522 981.0145 1005.6380 1019.8033 1068.7188 1072.4197 1087.1574 1111.2662 1141.4019 1169.0391 1172.8614 1211.5787 1245.1565 1283.4648 1288.2309 1311.3762 1318.1742 1345.1659 1371.3511 1409.1642 1415.1312 1425.8700 1454.3149 1454.7743 1468.9123 1473.9623 1485.0407 1531.0511 1614.8726 1620.4402 1634.6755 1658.7390 1685.0155 2961.7501 3003.0980 3003.1291 3007.7308 3075.1646 3101.0705 3132.4549 3138.2428 3152.1873 3164.1995 3173.8726 3511.8022 2.2412 4.9203 5.4596 5.1207 7.5753 3.0459 5.0505 7.1423 5.7347 2.7704 4.2955 4.7967 1.0932 8.9390 8.3068 3.9631 3.4204 4.8994 5.3996 3.4310 6.4466 1.1768 8.3751 4.8204 6.9417 4.3940 5.0883 3.2086 5.1513 1.7645 1.1250 4.8492 5.0217 2.9610 1.4068 3.5318 1.4154 4.9815 1.3467 2.0168 3.2854 2.5315 2.7816 1.9588 1.5137 1.1499 2.0321 3.2747 2.4188 1.4813 1.1018 1.3981 1.4335 1.3795 7.3745 1.2077 4.3376 1.2159 2.4799 2.7938 1.0396 1.0637 1.1365 1.5341 7.6909 7.7771 12.1465 7.3638 11.2469 1.0579 1.0567 1.0870 1.0575 1.1038 1.0954 1.1013 1.0863 1.0906 1.0956 1.1003 1.0759 0.0097 0.0002 0.0048 0.0046 0.0564 0.0263 0.0577 0.1315 0.1453 0.0801 0.1558 0.2027 0.0546 0.5748 0.6122 0.3856 0.3517 0.5989 0.8662 0.5696 1.1068 0.2459 1.8101 1.2287 1.9065 1.2167 1.4839 1.0217 1.8840 0.6607 0.4235 1.9782 2.1667 1.4057 0.6816 1.8476 0.7911 2.8247 0.8024 1.2358 2.2109 1.7154 1.9370 1.4252 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