Gaussian 09 GINC-KIMIK2104 CBGUSER 000005843 EM64L-G09RevD.01 14-Apr-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 184.10789999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31087.inp" -scrdir="/scratch/" chk=000005843.chk nprocshared=8 mem=21GB #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 000005843 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 16 16 16 14 14 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 12 14 25 13 14 26 7 8 12 13 9 15 16 10 17 18 11 19 20 11 21 22 23 24 1.2297 1.2306 1.232 1.3878 1.3893 1.0162 1.3879 1.3895 1.0161 1.5518 1.5498 1.5356 1.5368 1.5274 1.099 1.0975 1.5304 1.0978 1.098 1.5215 1.0961 1.0963 1.5217 1.095 1.0965 1.0959 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 14 7 7 7 8 8 12 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 25 25 14 26 26 8 12 13 12 13 13 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 4 6 6 5 6 6 4 5 5 126.6771 116.6211 116.2852 126.7754 116.6097 116.3287 110.6789 108.3114 105.82 110.8696 109.0449 112.0064 113.732 109.4657 110.8683 108.1959 108.4607 105.7808 115.0345 109.8889 109.9365 108.9825 106.7631 105.7961 111.511 109.3293 109.9689 109.426 109.8115 106.6707 112.0971 110.4327 109.1808 109.4776 109.3816 106.0864 111.2621 109.7198 109.6156 109.6499 109.579 106.9147 121.785 123.6041 114.5517 121.897 123.3557 114.6348 122.4855 122.5019 114.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 25 25 12 12 25 25 14 14 26 26 13 13 26 26 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 2 5 2 5 2 5 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 164.5657 -18.1377 -7.7082 169.5884 -178.9742 -1.8569 -6.6777 170.4397 -167.2797 16.4549 6.3148 -169.9507 179.897 2.7802 6.2868 -170.83 48.0944 -73.0488 170.6277 -73.6409 165.2159 48.8924 166.0936 44.9504 -71.373 -46.075 -169.493 74.4569 74.1435 -49.2745 -165.3247 -162.087 74.495 -41.5551 95.8554 -81.3855 -25.7626 156.9965 -147.8188 34.9403 -92.567 83.637 26.5175 -157.2785 149.6109 -34.1851 -54.6658 -175.8033 67.3947 67.1842 -53.9534 -170.7554 -178.5145 60.348 -56.454 50.2731 -72.0903 171.6356 174.1714 51.808 -64.4661 -71.9838 165.6528 49.3787 57.0721 178.5917 -64.288 178.1533 -60.3271 56.7931 -65.0792 56.4404 173.5607 -54.6662 -176.2265 66.7153 68.2388 -53.3215 -170.3797 -175.9131 62.5265 -54.5317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5594 LenP2D= 19634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.70D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00535 0.00621 0.00708 0.01191 0.01574 0.01694 0.01843 0.01851 0.01905 0.02348 0.02928 0.03612 0.03760 0.03942 0.04205 0.04524 0.04807 0.04861 0.05018 0.05464 0.05688 0.05967 0.06376 0.07958 0.08068 0.08121 0.08233 0.08271 0.08672 0.08737 0.10910 0.12052 0.12294 0.13218 0.15803 0.15970 0.16327 0.16537 0.21002 0.22232 0.22967 0.23614 0.24833 0.25001 0.26251 0.26484 0.27905 0.28302 0.29403 0.29626 0.30437 0.31311 0.33811 0.33923 0.33936 0.34021 0.34051 0.34088 0.34116 0.34140 0.34665 0.34934 0.43932 0.44958 0.44999 0.45757 0.47474 0.48369 0.88612 0.90432 0.91029 RFO step: Lambda=-1.95915756D-06. 1 2 3 0.00142406 0.00000209 0.00000000 0.00001986 0.00001978 0.00001978 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 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37823 2.37674 2.37189 2.67015 2.65419 1.93805 2.66003 2.65583 1.93757 3.00713 2.95766 2.90003 2.91495 2.91460 2.09281 2.09307 2.92161 2.09166 2.08981 2.91974 2.09232 2.09058 2.91981 2.08559 2.09237 2.09017 2.09748 2.22836 2.03276 2.01879 2.22263 2.03906 2.02065 1.91309 1.87645 1.83122 1.95278 1.89974 1.98572 1.97049 1.85403 1.91342 1.90882 1.93675 1.87620 2.00365 1.90371 1.85192 1.91840 1.91351 1.86695 1.93724 1.89022 1.92578 1.92783 1.91104 1.87055 1.95417 1.91530 1.88784 1.90917 1.92023 1.87540 1.93222 1.92042 1.90756 1.91877 1.91585 1.86790 2.07499 2.16784 2.03902 2.08790 2.14500 2.04822 2.14790 2.14605 1.98902 2.99352 -0.20118 -0.05682 3.03166 -3.11268 0.00768 -0.06172 3.05865 -3.05859 0.15011 0.03679 -3.03770 3.14024 0.01984 0.04444 -3.07595 0.88347 -1.20849 3.05241 -1.24284 2.94838 0.92610 2.92088 0.82892 -1.19337 -0.84151 -3.00287 1.27468 1.23840 -0.92296 -2.92860 -2.83527 1.28656 -0.71908 1.40688 -1.67848 -0.69452 2.50330 -2.85654 0.34128 -1.34637 1.72574 0.70017 -2.51090 2.89064 -0.32043 -0.99205 -3.11113 1.12967 1.06812 -1.05097 -3.09335 3.13504 1.01595 -1.02643 0.90514 -1.21837 3.02380 3.05867 0.93517 -1.10585 -1.17702 2.98266 0.94165 1.01673 3.14124 -1.09563 3.11360 -1.04508 1.00124 -1.11360 1.01091 3.05722 -0.96592 -3.09140 1.14152 1.16110 -0.96438 -3.01464 -3.06582 1.09189 -0.95837 0.00045 0.00040 0.00048 0.00023 0.00014 0.00004 0.00036 0.00010 0.00003 -0.00021 0.00001 0.00018 0.00004 0.00019 0.00008 -0.00004 0.00002 -0.00002 0.00007 0.00006 0.00004 0.00004 0.00005 0.00003 0.00001 0.00004 0.00004 -0.00005 0.00007 -0.00003 -0.00004 0.00006 -0.00002 0.00007 0.00005 -0.00003 -0.00005 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00007 0.00001 0.00008 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00011 0.00006 0.00005 -0.00007 0.00004 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00001 0.00008 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 0.00004 0.00006 0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00005 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 0.00006 -0.00012 -0.00004 -0.00005 0.00003 -0.00008 0.00002 -0.00001 0.00008 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 0.00001 0.00003 0.00001 0.00008 0.00005 0.00022 0.00024 0.00028 0.00008 0.00043 0.00022 0.00012 -0.00099 -0.00010 0.00085 0.00049 0.00031 0.00009 0.00013 0.00025 0.00007 0.00007 0.00000 0.00016 0.00013 0.00014 0.00001 0.00012 0.00012 0.00012 -0.00019 0.00055 -0.00039 -0.00013 0.00048 -0.00040 0.00058 0.00000 0.00033 -0.00009 0.00010 -0.00085 -0.00043 0.00022 0.00035 -0.00020 0.00010 -0.00002 -0.00017 0.00009 -0.00029 0.00014 0.00017 0.00006 0.00002 -0.00014 -0.00006 -0.00007 0.00012 0.00013 0.00012 -0.00031 0.00010 -0.00009 -0.00002 0.00020 -0.00004 -0.00017 0.00000 0.00005 0.00010 0.00007 -0.00018 0.00022 -0.00016 -0.00015 0.00035 -0.00013 0.00003 -0.00002 0.00003 0.00016 -0.00194 0.00018 -0.00192 -0.00187 0.00009 -0.00183 0.00013 0.00277 0.00166 0.00211 0.00100 0.00202 0.00007 0.00265 0.00070 0.00036 0.00070 0.00043 0.00012 0.00046 0.00020 0.00093 0.00127 0.00101 0.00017 0.00003 0.00007 0.00050 0.00036 0.00040 -0.00060 -0.00074 -0.00070 0.00108 0.00332 0.00042 0.00266 0.00103 0.00327 -0.00448 -0.00336 -0.00359 -0.00246 -0.00426 -0.00314 -0.00044 -0.00027 -0.00031 -0.00056 -0.00039 -0.00043 -0.00065 -0.00049 -0.00052 -0.00083 -0.00059 -0.00071 -0.00072 -0.00048 -0.00060 -0.00047 -0.00023 -0.00035 0.00019 0.00011 0.00009 -0.00002 -0.00010 -0.00012 0.00016 0.00009 0.00006 0.00044 0.00064 0.00047 0.00007 0.00027 0.00010 0.00024 0.00045 0.00028 0.00038 0.00033 0.00026 0.00010 0.00002 0.00002 0.00020 0.00001 -0.00002 -0.00061 0.00041 0.00019 -0.00020 0.00038 0.00013 -0.00014 -0.00013 -0.00009 0.00015 0.00022 -0.00002 -0.00007 0.00019 0.00007 -0.00004 0.00002 0.00002 0.00009 -0.00002 0.00009 -0.00008 0.00000 0.00011 -0.00014 0.00127 0.00046 -0.00050 -0.00102 0.00002 0.00028 -0.00021 0.00035 -0.00062 0.00011 0.00005 -0.00062 -0.00012 -0.00033 0.00015 0.00061 0.00036 -0.00041 -0.00001 0.00002 0.00035 -0.00010 0.00018 -0.00020 -0.00022 -0.00023 0.00003 0.00016 0.00049 -0.00005 0.00004 0.00004 -0.00018 0.00007 0.00009 -0.00038 -0.00018 0.00046 -0.00003 -0.00039 0.00056 -0.00009 0.00004 -0.00002 0.00532 0.00330 0.00312 0.00110 0.00117 -0.00262 0.00335 -0.00044 -0.00068 -0.00283 0.00023 -0.00192 -0.00142 0.00238 -0.00232 0.00148 0.00057 0.00130 0.00118 0.00047 0.00120 0.00108 -0.00044 0.00029 0.00017 -0.00107 -0.00073 -0.00092 0.00011 0.00045 0.00027 -0.00099 -0.00064 -0.00083 -0.00685 -0.00470 -0.00721 -0.00506 -0.00546 -0.00331 0.00271 0.00496 0.00231 0.00455 0.00087 0.00312 0.00016 -0.00001 -0.00023 -0.00033 -0.00051 -0.00073 -0.00059 -0.00076 -0.00099 0.00129 0.00154 0.00121 0.00080 0.00105 0.00071 0.00169 0.00194 0.00161 -0.00014 -0.00037 -0.00021 -0.00019 -0.00042 -0.00026 0.00018 -0.00006 0.00010 -0.00099 -0.00088 -0.00093 -0.00138 -0.00128 -0.00132 -0.00068 -0.00057 -0.00062 0.00046 0.00038 0.00048 0.00033 0.00026 0.00010 0.00063 0.00020 0.00010 -0.00161 0.00031 0.00108 0.00033 0.00069 0.00022 -0.00001 0.00012 -0.00002 0.00022 0.00023 0.00014 0.00007 0.00034 0.00007 0.00008 0.00013 0.00014 -0.00005 0.00052 -0.00031 -0.00016 0.00047 -0.00030 0.00046 0.00127 0.00078 -0.00062 -0.00095 -0.00077 -0.00015 0.00002 0.00070 -0.00081 0.00021 0.00002 -0.00079 -0.00002 -0.00063 0.00029 0.00079 0.00041 -0.00039 -0.00015 -0.00004 0.00028 0.00002 0.00030 -0.00008 -0.00053 -0.00013 -0.00006 0.00014 0.00068 -0.00008 -0.00013 0.00003 -0.00013 0.00017 0.00016 -0.00062 -0.00001 0.00041 -0.00023 -0.00010 0.00053 -0.00007 0.00002 0.00001 0.00549 0.00135 0.00330 -0.00083 -0.00069 -0.00253 0.00152 -0.00033 0.00208 -0.00116 0.00234 -0.00091 0.00060 0.00245 0.00034 0.00218 0.00092 0.00200 0.00162 0.00062 0.00170 0.00132 0.00046 0.00153 0.00115 -0.00091 -0.00070 -0.00085 0.00059 0.00079 0.00064 -0.00156 -0.00136 -0.00151 -0.00578 -0.00138 -0.00679 -0.00239 -0.00444 -0.00004 -0.00177 0.00159 -0.00128 0.00208 -0.00339 -0.00004 -0.00028 -0.00028 -0.00054 -0.00089 -0.00090 -0.00116 -0.00124 -0.00125 -0.00151 0.00046 0.00095 0.00050 0.00007 0.00057 0.00012 0.00122 0.00171 0.00126 0.00005 -0.00027 -0.00013 -0.00021 -0.00052 -0.00038 0.00034 0.00003 0.00017 -0.00055 -0.00024 -0.00046 -0.00132 -0.00101 -0.00122 -0.00044 -0.00012 -0.00034 2.37869 2.37712 2.37238 2.67049 2.65445 1.93816 2.66065 2.65603 1.93767 3.00553 2.95797 2.90111 2.91528 2.91529 2.09303 2.09306 2.92173 2.09164 2.09003 2.91997 2.09246 2.09064 2.92015 2.08566 2.09245 2.09031 2.09762 2.22831 2.03328 2.01848 2.22247 2.03953 2.02035 1.91355 1.87772 1.83200 1.95216 1.89880 1.98496 1.97034 1.85405 1.91412 1.90801 1.93696 1.87623 2.00285 1.90369 1.85130 1.91869 1.91430 1.86737 1.93685 1.89007 1.92574 1.92811 1.91106 1.87085 1.95409 1.91477 1.88771 1.90911 1.92038 1.87608 1.93214 1.92028 1.90759 1.91864 1.91601 1.86807 2.07438 2.16783 2.03943 2.08766 2.14490 2.04875 2.14784 2.14608 1.98903 2.99901 -0.19983 -0.05352 3.03083 -3.11337 0.00515 -0.06020 3.05832 -3.05651 0.14895 0.03912 -3.03861 3.14084 0.02229 0.04478 -3.07377 0.88440 -1.20649 3.05403 -1.24222 2.95008 0.92741 2.92134 0.83045 -1.19222 -0.84242 -3.00357 1.27383 1.23898 -0.92217 -2.92796 -2.83683 1.28520 -0.72059 1.40111 -1.67985 -0.70132 2.50091 -2.86098 0.34125 -1.34814 1.72733 0.69889 -2.50883 2.88725 -0.32047 -0.99232 -3.11141 1.12913 1.06723 -1.05186 -3.09451 3.13380 1.01471 -1.02794 0.90559 -1.21742 3.02430 3.05875 0.93574 -1.10573 -1.17580 2.98437 0.94291 1.01678 3.14097 -1.09576 3.11339 -1.04560 1.00085 -1.11326 1.01094 3.05739 -0.96648 -3.09165 1.14106 1.15978 -0.96538 -3.01586 -3.06625 1.09176 -0.95871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000085 0.008745 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710567e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 12 14 25 13 14 26 7 8 12 13 9 15 16 10 17 18 11 19 20 11 21 22 23 24 1.2585 1.2577 1.2552 1.413 1.4045 1.0256 1.4076 1.4054 1.0253 1.5913 1.5651 1.5346 1.5425 1.5423 1.1075 1.1076 1.546 1.1069 1.1059 1.5451 1.1072 1.1063 1.5451 1.1036 1.1072 1.1061 1.1099 -DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 14 13 13 14 7 7 7 8 8 12 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 25 25 14 26 26 8 12 13 12 13 13 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 4 6 6 5 6 6 4 5 5 127.6756 116.4688 115.6681 127.3475 116.8296 115.7747 109.6123 107.5126 104.921 111.886 108.8473 113.7736 112.9008 106.2282 109.6311 109.3675 110.9674 107.4985 114.8006 109.0744 106.1074 109.916 109.6362 106.9685 110.9956 108.3016 110.3391 110.4564 109.4944 107.1745 111.9658 109.7385 108.1653 109.3872 110.0213 107.4524 110.7083 110.0318 109.2951 109.9374 109.7699 107.0231 118.8883 124.2082 116.8271 119.6278 122.8995 117.3541 123.0658 122.9598 113.9626 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 25 25 12 12 25 25 14 14 26 26 13 13 26 26 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 2 5 2 5 2 5 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 171.5162 -11.5268 -3.2555 173.7015 -178.3436 0.4403 -3.5362 175.2477 -175.2442 8.6009 2.1076 -174.0473 179.9223 1.1369 2.5464 -176.239 50.6194 -69.2414 174.8903 -71.2096 168.9296 53.0613 167.3541 47.4934 -68.3749 -48.215 -172.0517 73.0335 70.9549 -52.8818 -167.7966 -162.4489 73.7144 -41.2004 80.6085 -96.1697 -39.7933 143.4286 -163.6677 19.5541 -77.1416 98.8774 40.1169 -143.8641 165.6214 -18.3596 -56.8401 -178.2547 64.7255 61.1985 -60.216 -177.2359 179.6244 58.2099 -58.8099 51.8606 -69.8073 173.2513 175.2491 53.5811 -63.3603 -67.4381 170.8939 53.9525 58.2542 179.9797 -62.7752 178.3961 -59.8784 57.3667 -63.8048 57.9207 175.1658 -55.3434 -177.1244 65.4044 66.5262 -55.2548 -172.7261 -175.6584 62.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653020 0.000000 4.577713 4.583976 0.000000 2.288228 4.022430 2.299170 0.000000 4.012776 2.290351 2.299534 2.342857 0.000000 2.441409 2.440437 4.120460 2.460718 2.462930 0.000000 3.291988 3.220839 4.565203 3.156827 3.137855 1.551751 0.000000 2.852710 2.810939 5.543668 3.762250 3.743889 1.549775 2.551116 0.000000 3.419170 4.524083 5.793647 4.064993 4.593589 2.578497 1.527399 2.951879 0.000000 3.063980 4.240487 6.610907 4.584640 5.037338 2.598310 2.962153 1.530396 2.511927 0.000000 3.814432 4.662502 6.859511 4.982858 5.345612 3.006485 2.520379 2.531740 1.521528 1.521684 0.000000 1.229699 3.658670 3.595178 1.387804 2.808344 1.535614 2.502669 2.540773 3.154196 3.228970 3.791238 0.000000 3.653027 1.230624 3.596296 2.810816 1.387907 1.536760 2.463688 2.513510 3.852154 3.892286 4.287267 2.547210 0.000000 3.576246 3.582696 1.231951 1.389258 1.389464 2.896450 3.490002 4.312607 4.743762 5.398139 5.703189 2.481786 2.483131 0.000000 4.295750 2.929884 5.074275 4.017716 3.362952 2.180018 1.099045 2.894394 2.142252 3.400072 2.800953 3.447117 2.559800 4.049278 0.000000 3.557878 3.729188 3.922775 2.837065 2.968936 2.196730 1.097458 3.505396 2.144516 3.950819 3.457198 2.663164 2.801151 3.031270 1.751674 0.000000 2.812659 3.121972 5.661722 3.875216 3.981589 2.182753 3.496728 1.097756 3.922646 2.154095 3.468216 2.700736 2.872833 4.469967 3.907329 4.332569 0.000000 3.933759 2.415153 6.052179 4.555658 3.986015 2.183556 2.912304 1.098016 3.429924 2.125338 2.833777 3.478047 2.610599 4.843224 2.831258 3.924381 1.751268 0.000000 4.431175 5.200474 6.345118 4.850161 5.242439 3.513123 2.154667 3.949405 1.096071 3.457309 2.150753 4.119991 4.599339 5.399309 2.424253 2.468889 4.967082 4.260090 0.000000 2.870387 5.153753 5.680180 3.766675 4.853663 2.887334 2.163010 3.354122 1.096325 2.796401 2.155851 2.891173 4.297328 4.696496 3.052151 2.453433 4.132646 4.085989 1.758618 0.000000 2.465838 4.933737 6.606459 4.404559 5.348390 2.955606 3.420235 2.170549 2.817371 1.095026 2.150769 3.033665 4.382800 5.443403 4.108895 4.234138 2.442355 3.036234 3.804079 2.659110 0.000000 3.972093 4.744215 7.573518 5.579387 5.875926 3.522233 3.938852 2.155704 3.456430 1.096489 2.150635 4.214684 4.632263 6.348507 4.192657 4.975321 2.505109 2.373275 4.279023 3.799728 1.751216 0.000000 4.360151 5.753259 7.740940 5.773092 6.370314 4.009433 3.467534 3.475221 2.154368 2.153616 1.095900 4.570777 5.356738 6.614283 3.787469 4.279297 4.285697 3.815182 2.483101 2.464207 2.438152 2.496192 0.000000 4.702312 4.483380 7.272902 5.608788 5.531049 3.387243 2.795427 2.827732 2.153747 2.153418 1.096844 4.487710 4.372810 6.116478 2.628998 3.784657 3.829391 2.691641 2.459267 3.059871 3.052807 2.444160 1.761680 0.000000 2.498070 5.023047 2.506778 1.016210 3.250132 3.380663 3.977317 4.575459 4.671679 5.229450 5.635381 2.054886 3.820479 2.052584 4.910360 3.555502 4.597328 5.453469 5.417777 4.160904 4.861913 6.226447 6.306970 6.369066 0.000000 5.011745 2.499325 2.507657 3.250707 1.016133 3.382932 3.948274 4.549610 5.453693 5.908216 6.183905 3.817929 2.054795 2.053176 3.961301 3.734089 4.754335 4.614362 6.015322 5.792936 6.294700 6.683395 7.234895 6.247703 4.068808 0.000000 1.2208471 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0.90048 0.73339 0.11860 0.07963 0.14644 1.17439 0.81441 0.79498 0.10707 0.87685 0.86313 0.79658 0.08048 0.20390 0.14139 0.51473 0.23665 0.51870 0.25660 0.51654 0.26043 0.51266 0.24025 0.51802 0.26925 0.51789 0.25752 0.51617 0.22901 0.51923 0.27743 0.51944 0.26584 0.51861 0.28720 0.48462 0.15070 0.48471 0.14991 -1.1506 -0.2239 1.3992 1.8254 -88.1784 -89.5437 -81.8469 0.7204 -4.4709 -0.1369 -1.6554 -3.0207 4.6761 0.7204 -4.4709 -0.1369 -34.3551 -25.4494 -3.6851 23.1119 20.8410 -14.7010 5.8960 5.4595 11.2866 9.1151 -2275.6758 -792.0608 -445.1092 86.8437 -42.3562 -34.0573 11.0233 0.1317 -1.4010 -417.1651 -416.9526 -208.4184 15.1001 -2.2926 -3.8050 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 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846865 0.000000 4.635671 4.642050 0.000000 2.301848 4.087037 2.339194 0.000000 4.091829 2.305145 2.338798 2.356117 0.000000 2.471949 2.463488 4.238627 2.511737 2.521141 0.000000 3.205408 3.114837 4.951617 3.366422 3.357953 1.591307 0.000000 2.975492 2.894253 5.568050 3.772872 3.743104 1.565125 2.579501 0.000000 3.226906 4.460567 6.169361 4.251476 4.791803 2.611744 1.542338 2.985859 0.000000 3.073968 4.300881 6.708480 4.627813 5.087622 2.621044 2.993861 1.546049 2.542214 0.000000 3.717804 4.644549 7.135345 5.121571 5.496867 3.047703 2.544338 2.562159 1.545059 1.545096 0.000000 1.258503 3.748455 3.664538 1.412983 2.843790 1.534632 2.521322 2.568146 3.140195 3.233152 3.798910 0.000000 3.754759 1.257716 3.657162 2.834651 1.407625 1.542523 2.485096 2.527612 3.882528 3.919469 4.327051 2.577407 0.000000 3.628235 3.630956 1.255152 1.404539 1.405404 2.985494 3.802343 4.325052 5.030317 5.469905 5.913856 2.528868 2.521271 0.000000 4.218084 2.708598 5.490742 4.213739 3.594417 2.178016 1.107467 2.842395 2.176736 3.370764 2.790608 3.450927 2.547795 4.369654 0.000000 3.469085 3.559138 4.417081 3.112802 3.203259 2.223362 1.107604 3.538327 2.197311 4.007855 3.513629 2.697551 2.781418 3.424085 1.786314 0.000000 3.063801 3.267871 5.530922 3.812586 3.881539 2.192489 3.536048 1.106857 3.972066 2.186608 3.516192 2.751129 2.872323 4.357645 3.860209 4.375474 0.000000 4.041528 2.407308 6.035101 4.533932 3.931331 2.152439 2.869749 1.105882 3.434147 2.182282 2.867232 3.476690 2.558121 4.813649 2.688240 3.868643 1.778363 0.000000 4.214548 5.102142 6.809315 5.066213 5.483530 3.553965 2.162687 3.997085 1.107211 3.507822 2.192918 4.106267 4.634784 5.744376 2.490153 2.501335 5.028424 4.275722 0.000000 2.588725 5.112050 6.020736 3.931262 5.015612 2.899822 2.188330 3.374086 1.106286 2.810745 2.179885 2.848561 4.312808 4.948418 3.097683 2.536088 4.169414 4.087090 1.781337 0.000000 2.433916 5.001662 6.638866 4.397710 5.353749 2.951428 3.438986 2.181930 2.831018 1.103644 2.176570 3.003638 4.387900 5.457881 4.081984 4.285545 2.479776 3.089762 3.837575 2.650225 0.000000 4.027764 4.823332 7.621524 5.599695 5.899763 3.547561 3.977365 2.164162 3.503265 1.107233 2.187401 4.227081 4.659460 6.383232 4.160853 5.036351 2.520534 2.454101 4.351966 3.832019 1.782409 0.000000 4.244674 5.748814 8.041148 5.927097 6.534189 4.061111 3.504170 3.516781 2.186635 2.185457 1.106072 4.587061 5.407304 6.842237 3.797996 4.357672 4.348581 3.869888 2.532648 2.504939 2.483715 2.542176 0.000000 4.640035 4.426324 7.563567 5.751047 5.690204 3.427738 2.804303 2.853827 2.180025 2.186193 1.109940 4.501690 4.407591 6.336659 2.592777 3.812659 3.868892 2.714794 2.507178 3.092771 3.092245 2.492424 1.781622 0.000000 2.485546 5.108115 2.537523 1.025574 3.274788 3.432917 4.181043 4.589850 4.855619 5.267055 5.770523 2.083290 3.858265 2.066984 5.111398 3.837338 4.544368 5.441952 5.634858 4.327540 4.846930 6.239693 6.458459 6.510189 0.000000 5.111819 2.498802 2.537817 3.275577 1.025319 3.443797 4.162253 4.549230 5.658882 5.960855 6.340337 3.867402 2.082184 2.068724 4.199243 3.955342 4.650696 4.554079 6.270541 5.964162 6.305018 6.705971 7.405586 6.412265 4.106482 0.000000 1.2356140 0.5389851 0.4530825 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5572 LenP2D= 19500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.101689233754 -683.728337846053 0.373351387700 -684.349078513943 -0.620740667890 -684.527530027506 -0.178451513562 -684.534923760735 -0.007393733229 -684.535722863862 -0.000799103127 -684.535798355401 -0.000075491539 -684.535823439588 -0.000025084187 -684.535825781771 -0.000002342183 -684.535873221590 -0.000047439818 -684.535873304063 -0.000000082473 -684.535873342326 -0.000000038264 -684.535873389169 -0.000000046842 -684.535873404702 -0.000000015534 -684.535873404968 -0.000000000266 -684.535873404981 -0.000000000013 -684.535873405006 -0.000000000025 -684.535873405 17 6.821778390885e+02 -3.511121941964e+03 1.188378628995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52699418e-01 -8.81046789e-02 5.50491534e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017159129 -0.030676486 -0.016998625 -0.003536834 0.036107980 -0.004783852 0.034499555 -0.008442313 0.009371631 0.001648770 -0.008602515 0.000234137 0.004080780 0.007293333 0.001322922 -0.004155274 0.004709508 -0.012682688 -0.000006714 -0.001070357 0.014705030 -0.004540722 0.001844990 -0.003642832 -0.000497590 -0.003094098 0.000558698 -0.001915788 -0.006339657 -0.004433107 -0.005773217 -0.000820414 0.000535344 -0.000447040 0.031514956 0.012008791 -0.008999875 -0.028996492 0.001619430 -0.012346576 0.003226406 -0.002940233 -0.000637750 0.007036099 -0.001673321 0.007193248 -0.001626374 0.002311382 0.003608148 -0.001156939 -0.004618861 0.005565951 0.005615991 0.003810538 0.000561020 0.000302321 0.007445287 0.000479199 -0.007316380 -0.002227080 0.002082580 -0.006023679 -0.001290873 -0.003806723 0.004407407 -0.004532041 -0.006204388 -0.003033872 0.001348890 -0.001737900 0.007815605 0.003251719 0.004963988 -0.006663393 -0.000259688 0.007082282 0.003988376 0.001559402 0.036107980 0.010035839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.544083520571 -684.544561043761 -0.000477523190 -684.544562249851 -0.000001206090 -684.544562471062 -0.000000221211 -684.544563776786 -0.000001305724 -684.544671666357 -0.000107889571 -684.544671883874 -0.000000217516 -684.544671867790 0.000000016084 -684.544671886945 -0.000000019155 -684.544671887906 -0.000000000961 -684.544671887992 -0.000000000086 -684.544671887978 0.000000000014 -684.544671887989 -0.000000000011 -684.544671888 13 6.813885842187e+02 -3.484468198347e+03 1.175592896206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779548 -18.777798 -18.777739 -14.076793 -14.075660 -10.075696 -10.045118 -10.044526 -9.963540 -9.926829 -9.910061 -9.902691 -9.896261 -9.892499 -1.017734 -0.990425 -0.988299 -0.902848 -0.865522 -0.783024 -0.713403 -0.685964 -0.644648 -0.616268 -0.611882 -0.566596 -0.545659 -0.534830 -0.495175 -0.464726 -0.454108 -0.441680 -0.415889 -0.411502 -0.403328 -0.395966 -0.392867 -0.383987 -0.373415 -0.357092 -0.346007 -0.340954 -0.333854 -0.311940 -0.291734 -0.286018 -0.276272 -0.273699 -0.269894 -0.268093 -0.245619 -0.228513 -0.100978 -0.065974 -0.011452 0.038394 0.059138 0.077042 0.086462 0.097387 0.099446 0.109754 0.115132 0.126526 0.138793 0.140124 0.144181 0.146453 0.153716 0.162686 0.171394 0.183664 0.189841 0.195736 0.201222 0.210693 0.212860 0.228623 0.230420 0.240043 0.271813 0.279885 0.282435 0.290682 0.296434 0.298496 0.304142 0.322732 0.326891 0.342529 0.355991 0.362230 0.377939 0.387580 0.404852 0.417533 0.429952 0.437442 0.454338 0.467597 0.472342 0.477753 0.488406 0.494243 0.509069 0.529293 0.532226 0.558572 0.571282 0.627965 0.631692 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85912 0.97548 0.86284 1.23272 1.13584 1.00528 0.37743 0.28478 0.34934 1.13253 0.85913 0.97674 0.85841 1.30727 1.05570 1.00950 0.43813 0.20892 0.36464 1.13254 0.85915 0.97833 0.84988 1.03607 1.29414 1.04373 0.22129 0.42829 0.37715 1.15919 0.83104 0.83207 0.72548 0.97713 0.99833 1.14815 0.04605 0.20799 0.45771 1.15918 0.83105 0.83246 0.71917 0.99143 0.98236 1.15234 0.10395 0.13287 0.46741 1.17433 0.81389 0.72324 0.58684 0.88186 0.83716 0.88046 0.03942 -0.06933 0.03133 1.17434 0.81410 0.72406 0.66933 0.89317 0.93065 0.81674 0.12394 0.21323 0.09560 1.17429 0.81419 0.72139 0.66884 0.84755 0.92540 0.88673 0.07325 0.18836 0.16362 1.17428 0.81424 0.72185 0.63942 0.84863 0.90663 0.90796 0.05484 0.17282 0.15946 1.17427 0.81425 0.72104 0.63900 0.86395 0.92602 0.87493 0.10338 0.19500 0.09968 1.17430 0.81428 0.72299 0.62762 0.88800 0.91004 0.85772 0.14228 0.18633 0.06625 1.17459 0.81393 0.79227 0.28593 0.82790 0.90864 0.72852 0.03617 0.11145 0.15042 1.17457 0.81390 0.79173 0.26576 0.85661 0.89363 0.71812 0.10360 0.06937 0.16067 1.17446 0.81444 0.79617 0.13133 0.87320 0.85127 0.78009 0.06730 0.20982 0.15225 0.51009 0.24340 0.51417 0.26909 0.51344 0.27245 0.50903 0.24282 0.51317 0.28030 0.51181 0.25389 0.51129 0.23641 0.51422 0.28741 0.51496 0.27446 0.51324 0.29741 0.48022 0.15438 0.48015 0.15237 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 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.215350 -0.210961 -0.220585 -0.383135 -0.372206 0.100790 -0.455159 -0.463621 -0.400136 -0.411534 -0.389815 0.170179 0.152048 0.149677 0.246504 0.216742 0.214111 0.248145 0.206536 0.234295 0.252300 0.198372 0.210584 0.189351 0.365394 0.367476 0.00000 -5.41798273e-01 -3.58996866e-02 3.61442332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3771 -0.0912 0.9187 1.6579 -89.7093 -91.3271 -79.9499 0.4902 -2.2635 -1.2516 -2.7139 -4.3317 7.0455 0.4902 -2.2635 -1.2516 -48.4281 -21.3086 -9.1084 24.1796 22.4832 -6.3736 6.1519 3.5426 2.4154 5.6292 -2456.7140 -842.4431 -408.2214 92.8148 36.4650 -41.3398 -12.4931 44.1742 -10.7283 -439.9752 -423.4597 -200.0528 2.4868 8.6852 -5.3561 0 -684.5446719 4.761E-9 1.766E-4 -2.0176964,-3.2204769,5.2381733,0.3644197,-1.6828529,-0.9305221 C01 [X(C9H12N2O3)] -0.5417983 -0.0358997 0.3614423 @ -0.000210030 -0.000428322 -0.000000063 -0.000037779 0.000404253 -0.000170769 0.000461392 -0.000119850 0.000098662 0.000061008 -0.000251523 0.000027944 0.000294092 0.000078840 -0.000012464 -0.000420408 0.000025838 0.000455683 0.000417702 0.000076947 -0.000173613 -0.000032086 0.000065807 -0.000234639 -0.000154418 -0.000148980 0.000046939 -0.000066362 -0.000129083 -0.000066819 -0.000042915 0.000086307 -0.000008281 0.000121579 0.000475514 -0.000277309 -0.000248777 -0.000412844 0.000295537 -0.000361346 0.000136360 -0.000106117 -0.000106410 0.000065158 -0.000021842 -0.000029376 0.000043371 -0.000001892 0.000015573 -0.000028360 0.000023359 0.000085320 0.000072942 0.000077911 0.000026414 0.000001678 0.000045705 0.000002560 -0.000031380 -0.000046018 0.000115022 -0.000030081 0.000036085 0.000009740 0.000054660 0.000001532 -0.000031893 -0.000029195 -0.000011116 0.000012345 0.000042299 0.000025196 0.000064152 -0.000015497 -0.000010439 0.000054900 -0.000004858 0.000006830 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000005843 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1471.inp" -scrdir="/scratch/" chk=000005843-Freq.chk nprocshared=8 mem=21GB #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 000005843 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 16 16 16 14 14 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 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 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 (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| 0.000464 0.000175 0.064698 0.015047 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.533099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.9419854474 164 384 164 52 52 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 26 26 26 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 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846865 0.000000 4.635671 4.642050 0.000000 2.301848 4.087038 2.339194 0.000000 4.091829 2.305145 2.338798 2.356118 0.000000 2.471949 2.463488 4.238627 2.511738 2.521141 0.000000 3.205408 3.114837 4.951617 3.366422 3.357953 1.591307 0.000000 2.975493 2.894253 5.568050 3.772873 3.743104 1.565125 2.579501 0.000000 3.226906 4.460567 6.169361 4.251477 4.791803 2.611745 1.542338 2.985860 0.000000 3.073969 4.300882 6.708481 4.627814 5.087622 2.621045 2.993861 1.546050 2.542215 0.000000 3.717805 4.644549 7.135345 5.121571 5.496867 3.047703 2.544338 2.562159 1.545059 1.545096 0.000000 1.258502 3.748455 3.664538 1.412984 2.843791 1.534633 2.521323 2.568146 3.140195 3.233153 3.798910 0.000000 3.754760 1.257716 3.657162 2.834651 1.407625 1.542523 2.485097 2.527612 3.882528 3.919470 4.327051 2.577408 0.000000 3.628234 3.630956 1.255153 1.404539 1.405405 2.985494 3.802343 4.325052 5.030317 5.469905 5.913855 2.528868 2.521271 0.000000 4.218084 2.708598 5.490742 4.213739 3.594418 2.178016 1.107467 2.842395 2.176736 3.370764 2.790606 3.450928 2.547796 4.369654 0.000000 3.469086 3.559138 4.417081 3.112803 3.203260 2.223362 1.107603 3.538326 2.197311 4.007855 3.513628 2.697551 2.781418 3.424084 1.786313 0.000000 3.063800 3.267871 5.530922 3.812587 3.881539 2.192489 3.536048 1.106857 3.972067 2.186608 3.516193 2.751129 2.872323 4.357645 3.860209 4.375473 0.000000 4.041527 2.407308 6.035101 4.533932 3.931331 2.152439 2.869749 1.105881 3.434147 2.182282 2.867232 3.476690 2.558121 4.813649 2.688240 3.868643 1.778363 0.000000 4.214548 5.102142 6.809315 5.066213 5.483530 3.553965 2.162687 3.997084 1.107210 3.507822 2.192917 4.106266 4.634785 5.744375 2.490152 2.501334 5.028424 4.275722 0.000000 2.588725 5.112051 6.020737 3.931262 5.015613 2.899823 2.188330 3.374087 1.106286 2.810746 2.179885 2.848562 4.312809 4.948418 3.097682 2.536088 4.169414 4.087090 1.781336 0.000000 2.433916 5.001663 6.638866 4.397711 5.353749 2.951429 3.438986 2.181931 2.831019 1.103645 2.176571 3.003638 4.387901 5.457881 4.081984 4.285545 2.479776 3.089763 3.837575 2.650225 0.000000 4.027764 4.823332 7.621524 5.599696 5.899763 3.547561 3.977366 2.164162 3.503266 1.107233 2.187402 4.227082 4.659461 6.383232 4.160853 5.036351 2.520535 2.454101 4.351966 3.832019 1.782410 0.000000 4.244674 5.748814 8.041148 5.927097 6.534190 4.061112 3.504171 3.516781 2.186635 2.185457 1.106073 4.587062 5.407305 6.842237 3.797996 4.357672 4.348581 3.869888 2.532648 2.504938 2.483716 2.542176 0.000000 4.640036 4.426324 7.563568 5.751047 5.690205 3.427739 2.804303 2.853827 2.180025 2.186192 1.109939 4.501690 4.407592 6.336659 2.592777 3.812658 3.868893 2.714794 2.507178 3.092771 3.092245 2.492424 1.781622 0.000000 2.485546 5.108115 2.537524 1.025574 3.274789 3.432917 4.181043 4.589851 4.855619 5.267056 5.770523 2.083290 3.858266 2.066984 5.111398 3.837338 4.544368 5.441952 5.634858 4.327540 4.846930 6.239693 6.458459 6.510189 0.000000 5.111819 2.498803 2.537816 3.275577 1.025318 3.443797 4.162253 4.549230 5.658882 5.960856 6.340336 3.867402 2.082184 2.068724 4.199244 3.955343 4.650696 4.554079 6.270541 5.964162 6.305019 6.705971 7.405587 6.412266 4.106482 0.000000 C9H12N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,12,13,14,6,4,5,1,2,3/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2356137 0.5389851 0.4530824 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= 5886 NPrTT= 30220 LenC2= 5572 LenP2D= 19500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.109980041550 -683.601898926249 0.508081115302 -684.215955583955 -0.614056657706 -684.539728047680 -0.323772463725 -684.543436621498 -0.003708573818 -684.544178577779 -0.000741956281 -684.544442726739 -0.000264148959 -684.544507910855 -0.000065184116 -684.544516677671 -0.000008766817 -684.544687331808 -0.000170654137 -684.544686927160 0.000000404649 -684.544687581132 -0.000000653972 -684.544687652507 -0.000000071374 -684.544687670885 -0.000000018379 -684.544687671771 -0.000000000886 -684.544687671924 -0.000000000153 -684.544687671936 -0.000000000012 -684.544687671964 -0.000000000028 -684.544687672 18 6.813885138862e+02 -3.484468096102e+03 1.175592909096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 2818572288 MDV= 2726933216 LenX= 2726933216 LenY= 2726905879 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.32D+02 9.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.32D+02 2.73D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 5.85D-01 9.97D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 5.64D-04 4.06D-03. 51 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.30D-07 3.16D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.18D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 3.31D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.124 -1.809 111.022 5.126 -0.036 85.119 262.351 -7.129 228.645 20.881 3.590 138.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965.300S 2017-04-14T00:39:02.000+02:00 -18.77955 -18.77780 -18.77774 -14.07679 -14.07565 -10.07569 -10.04512 -10.04453 -9.96354 -9.92683 -9.91007 -9.90269 -9.89627 -9.89250 -1.01773 -0.99042 -0.98830 -0.90285 -0.86552 -0.78302 -0.71340 -0.68596 -0.64465 -0.61627 -0.61188 -0.56660 -0.54566 -0.53483 -0.49517 -0.46472 -0.45410 -0.44168 -0.41589 -0.41150 -0.40333 -0.39597 -0.39287 -0.38399 -0.37341 -0.35709 -0.34601 -0.34095 -0.33385 -0.31194 -0.29173 -0.28602 -0.27627 -0.27370 -0.26989 -0.26809 -0.24562 -0.22851 -0.10097 -0.06597 -0.01145 0.03840 0.05913 0.07704 0.08646 0.09738 0.09944 0.10975 0.11513 0.12653 0.13879 0.14013 0.14417 0.14645 0.15371 0.16269 0.17139 0.18367 0.18984 0.19574 0.20122 0.21069 0.21286 0.22862 0.23041 0.24004 0.27179 0.27988 0.28245 0.29068 0.29643 0.29849 0.30414 0.32273 0.32689 0.34250 0.35596 0.36224 0.37792 0.38756 0.40485 0.41753 0.42994 0.43744 0.45433 0.46760 0.47234 0.47776 0.48840 0.49425 0.50906 0.52930 0.53223 0.55857 0.57128 0.62795 0.63171 0.64602 0.68257 0.70445 0.71007 0.75756 0.76531 0.77750 0.79617 0.81321 0.81981 0.83932 0.85142 0.86137 0.87559 0.89026 0.91208 0.95169 0.96604 0.97946 1.00160 1.01782 1.03528 1.09817 1.11715 1.12418 1.14428 1.16206 1.17151 1.19441 1.21937 1.23333 1.28102 1.37872 1.39511 1.40968 1.47310 1.61191 1.69465 1.75021 22.31050 22.39346 22.46931 22.53095 22.59325 22.63463 22.64513 22.67374 22.67762 31.42623 31.45493 41.50019 41.52909 41.55408 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 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.215295 -0.210952 -0.220582 -0.383078 -0.372188 0.100747 -0.455073 -0.463732 -0.400220 -0.411549 -0.389817 0.170091 0.152026 0.149671 0.246499 0.216725 0.214131 0.248189 0.206544 0.234326 0.252314 0.198378 0.210593 0.189383 0.365393 0.367477 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 O O O N N C C C C C C C C C -0.215295 -0.210952 -0.220582 -0.017685 -0.004711 0.100747 0.008151 -0.001412 0.040650 0.039142 0.010159 0.170091 0.152026 0.149671 0.00000 -5.59462140e-01 -1.09488617e-02 3.35373615e-01 1.48124082e+02 -1.80912831e+00 1.11022305e+02 5.12615665e+00 -3.56641470e-02 8.51190911e+01 -7.4840 -0.0004 0.0002 0.0004 2.4690 10.7157 23.1994 114.4164 131.1104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6890 114.4148 131.1034 151.5450 163.3926 212.4684 244.9644 278.1608 292.0059 347.2887 365.3575 387.8205 438.8230 466.0608 484.1642 519.0183 586.3168 645.4542 659.3217 676.4240 696.5289 705.3212 762.1564 781.8187 791.5060 820.1437 844.0162 908.4675 926.8471 937.8443 947.6567 994.6343 1025.8789 1043.9255 1071.5197 1111.1985 1142.8708 1149.4879 1178.1068 1194.3449 1262.9516 1275.6197 1288.3517 1302.8861 1322.4162 1341.4977 1347.2046 1353.7641 1362.6746 1367.5280 1376.9086 1377.9219 1460.4894 1462.3112 1464.5567 1474.4677 1477.9808 1613.8805 1649.0930 1680.1609 2969.3569 2980.2722 2991.3658 2993.0334 3002.9465 3038.1572 3039.9869 3052.0313 3056.6461 3075.5272 3518.3166 3521.7641 7.8503 3.3072 5.8749 12.0053 3.3283 3.7949 2.8068 2.7161 3.8539 2.7223 3.3620 9.1805 3.4113 3.8961 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