Gaussian 09 GINC-KIMIK2027 CBGUSER 000292383 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4864.inp" -scrdir="/scratch/" chk=000292383.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292383 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 10 6 6 5 7 8 9 10 18 11 12 13 19 20 14 15 11 21 22 23 24 25 26 27 16 28 17 29 18 30 18 31 1.2015 1.2213 1.2227 1.4386 1.4408 1.5045 1.4284 1.4937 1.4689 1.3651 1.4754 1.5249 1.1117 1.1162 1.4155 1.4123 1.4566 1.0757 1.1043 1.1017 1.1032 1.1028 1.0961 1.0974 1.3872 1.0973 1.3892 1.0936 1.4079 1.0969 1.4055 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 4 4 9 2 2 3 4 4 11 4 4 4 13 13 19 5 5 14 1 1 5 7 7 10 7 7 7 22 22 23 8 8 8 25 25 26 9 9 16 9 9 17 14 14 18 15 15 18 6 6 16 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 9 10 10 3 18 18 11 12 12 13 19 20 19 20 20 14 15 15 5 11 11 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 105.7638 113.7757 118.3338 118.2182 108.3749 123.2503 124.4145 117.9097 117.6756 110.7853 120.2528 128.8379 108.3989 111.2606 109.9983 111.0402 110.1974 105.9414 117.2208 122.6341 120.0924 121.1985 134.5967 104.1862 110.0169 128.4871 121.4902 111.4515 112.6901 111.5629 107.0542 106.7685 106.9771 111.1896 112.4607 110.862 106.8895 107.4539 107.7459 119.8383 120.0955 120.0607 119.8438 120.5839 119.5604 119.7479 120.7221 119.5299 119.7802 120.7671 119.4521 119.7306 119.5855 120.683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 10 10 4 4 9 9 2 2 3 3 4 4 12 12 4 4 4 11 11 11 4 4 4 19 19 19 20 20 20 5 5 15 15 5 5 14 14 1 1 5 5 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 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 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 9 10 11 12 11 12 13 19 20 13 19 20 14 15 14 15 1 11 1 11 16 17 16 17 10 21 10 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 7 21 7 21 18 30 18 30 18 31 18 31 6 17 6 17 6 16 6 16 155.7753 9.2713 -72.6764 140.8196 -9.0108 174.6907 -137.924 45.7775 133.6408 -103.9867 13.0928 -101.2722 21.1002 138.1797 175.7201 -1.6386 -43.0555 139.5857 174.9937 -6.3586 30.5491 -150.8032 -0.0196 -179.6787 -179.8535 0.4874 5.1048 -174.0149 -179.0007 1.8796 57.4383 -62.9478 176.6858 -118.1176 121.4962 1.1298 -56.1846 63.6459 -175.6565 -178.6913 -58.8608 61.8368 64.2396 -175.9299 -55.2323 -176.4475 4.4055 0.9818 -178.1652 176.1386 -5.1186 -1.1467 177.5961 179.184 -1.6241 0.8086 -179.9995 0.0594 179.9433 179.2067 -0.9094 0.2674 179.9767 -178.4883 1.2209 179.3986 -0.9462 -0.4867 179.1686 -179.5629 0.7813 0.724 -178.9318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8028 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00439 0.00718 0.00780 0.01002 0.01268 0.01300 0.01499 0.01648 0.01835 0.01931 0.01978 0.02036 0.02059 0.02065 0.02122 0.02142 0.02150 0.02257 0.02913 0.04300 0.04714 0.05295 0.05437 0.05728 0.07279 0.07559 0.09476 0.09778 0.12748 0.15275 0.15869 0.15928 0.15988 0.15999 0.16001 0.16005 0.16029 0.16038 0.16062 0.16296 0.19311 0.22008 0.22727 0.22844 0.23372 0.23772 0.24034 0.24317 0.24750 0.25001 0.25040 0.25548 0.27324 0.28402 0.29372 0.31163 0.32109 0.32548 0.33200 0.33329 0.33464 0.33543 0.33711 0.33989 0.34026 0.34100 0.34152 0.34571 0.34758 0.35019 0.35806 0.36553 0.36973 0.38110 0.40628 0.41432 0.42522 0.43521 0.44757 0.45750 0.46070 0.48439 0.50152 0.68980 0.94501 1.01066 RFO step: Lambda=-4.71623275D-08. 1 2 0.00054491 0.00000034 0.00000038 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.38634 2.44468 2.44744 2.71412 2.66587 2.83593 2.67168 2.77372 2.78631 2.61305 2.83745 2.90808 2.09437 2.08179 2.69437 2.69272 2.74799 2.05300 2.08810 2.09089 2.08046 2.08534 2.08251 2.08796 2.65177 2.06170 2.65163 2.06521 2.67231 2.06531 2.67002 2.06553 1.85448 2.04501 2.12746 2.11585 1.91035 2.19234 2.16093 2.06180 2.06045 1.92853 2.11460 2.23985 1.97329 1.90955 1.86554 1.93225 1.91177 1.86732 2.07468 2.11634 2.09207 2.16186 2.30833 1.81252 1.91647 2.21103 2.15567 1.94666 1.95783 1.90958 1.87918 1.88756 1.88051 1.94158 1.96017 1.90710 1.88449 1.88668 1.88146 2.09084 2.08328 2.10891 2.09904 2.08983 2.09335 2.08612 2.11451 2.08251 2.07879 2.12137 2.08287 2.08472 2.07922 2.11922 2.83991 0.05696 -0.99635 2.50389 -0.06761 3.05402 -2.47397 0.64766 2.43719 -1.68382 0.33229 -1.51373 0.64844 2.66455 2.86625 -0.29005 -0.69462 2.43227 3.08617 -0.02606 0.32271 -2.78952 0.01522 -3.11925 -3.12523 0.02349 0.05293 -3.08430 -3.06689 0.07907 1.09390 -1.01582 -3.10168 -2.07153 2.10194 0.01608 -0.99088 1.12370 -3.07261 -3.14054 -1.02597 1.06091 1.08752 -3.08109 -0.99422 3.14014 0.01758 0.01305 -3.10951 3.13445 -0.05419 -0.02200 3.07255 -3.12430 0.01310 -0.01564 3.12175 0.00757 3.13963 3.12985 -0.02128 0.00998 3.13275 -3.08448 0.03830 3.12896 -0.01992 -0.00327 3.13103 -3.13781 0.01106 0.02218 -3.11214 -0.00008 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00006 -0.00003 -0.00015 0.00006 0.00000 -0.00001 -0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00015 0.00003 -0.00006 0.00003 -0.00003 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00012 -0.00008 0.00001 0.00020 -0.00009 0.00008 -0.00003 -0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00015 0.00017 0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00006 0.00000 0.00005 -0.00005 0.00002 0.00002 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0.00004 -0.00011 0.00000 -0.00001 0.00008 0.00003 0.00009 0.00009 0.00000 -0.00022 0.00002 0.00000 -0.00006 -0.00006 0.00001 -0.00005 -0.00004 0.00006 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00007 0.00001 0.00008 0.00001 -0.00004 0.00001 -0.00001 -0.00007 0.00002 -0.00009 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00016 -0.00004 0.00000 0.00020 -0.00006 0.00007 -0.00009 0.00002 0.00007 -0.00008 0.00009 -0.00002 0.00001 -0.00007 0.00005 -0.00002 0.00008 0.00001 -0.00002 -0.00006 0.00002 -0.00012 0.00007 0.00011 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00005 -0.00006 0.00010 0.00002 0.00006 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 -0.00010 0.00026 -0.00016 0.00021 -0.00006 0.00000 -0.00002 0.00004 -0.00013 -0.00002 0.00004 -0.00020 -0.00009 -0.00003 -0.00005 -0.00015 -0.00045 -0.00055 -0.00062 -0.00034 -0.00024 0.00003 0.00012 0.00013 0.00008 0.00009 -0.00016 0.00003 -0.00022 -0.00004 0.00151 0.00150 0.00142 0.00158 0.00157 0.00149 -0.00105 -0.00109 -0.00098 -0.00103 -0.00107 -0.00096 -0.00119 -0.00123 -0.00112 -0.00004 -0.00004 0.00007 0.00006 0.00003 0.00005 -0.00008 -0.00006 0.00062 0.00044 0.00030 0.00012 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00004 0.00005 0.00006 2.38623 2.44468 2.44743 2.71421 2.66590 2.83602 2.67178 2.77372 2.78609 2.61307 2.83745 2.90802 2.09431 2.08180 2.69432 2.69269 2.74804 2.05301 2.08811 2.09088 2.08047 2.08536 2.08250 2.08798 2.65175 2.06171 2.65160 2.06521 2.67238 2.06531 2.67010 2.06554 1.85445 2.04502 2.12745 2.11578 1.91038 2.19225 2.16092 2.06181 2.06046 1.92854 2.11466 2.23978 1.97313 1.90952 1.86555 1.93244 1.91171 1.86739 2.07459 2.11636 2.09214 2.16178 2.30843 1.81250 1.91648 2.21097 2.15573 1.94663 1.95791 1.90959 1.87916 1.88750 1.88053 1.94146 1.96024 1.90721 1.88448 1.88663 1.88145 2.09082 2.08328 2.10893 2.09900 2.08978 2.09345 2.08615 2.11457 2.08243 2.07884 2.12140 2.08279 2.08477 2.07926 2.11914 2.83981 0.05722 -0.99651 2.50409 -0.06768 3.05402 -2.47399 0.64771 2.43706 -1.68384 0.33233 -1.51393 0.64835 2.66452 2.86620 -0.29021 -0.69506 2.43172 3.08555 -0.02640 0.32247 -2.78949 0.01534 -3.11912 -3.12515 0.02358 0.05278 -3.08427 -3.06711 0.07903 1.09541 -1.01432 -3.10026 -2.06995 2.10351 0.01757 -0.99193 1.12261 -3.07359 -3.14157 -1.02704 1.05995 1.08632 -3.08232 -0.99534 3.14011 0.01754 0.01312 -3.10945 3.13448 -0.05413 -0.02208 3.07250 -3.12368 0.01354 -0.01534 3.12188 0.00757 3.13960 3.12985 -0.02130 0.01000 3.13276 -3.08447 0.03828 3.12892 -0.01998 -0.00329 3.13100 -3.13778 0.01110 0.02223 -3.11208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.002682 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.984663e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 10 6 6 5 7 8 9 10 18 11 12 13 19 20 14 15 11 21 22 23 24 25 26 27 16 28 17 29 18 30 18 31 1.2628 1.2937 1.2951 1.4363 1.4107 1.5007 1.4138 1.4678 1.4745 1.3828 1.5015 1.5389 1.1083 1.1016 1.4258 1.4249 1.4542 1.0864 1.105 1.1065 1.1009 1.1035 1.102 1.1049 1.4033 1.091 1.4032 1.0929 1.4141 1.0929 1.4129 1.093 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 4 4 9 2 2 3 4 4 11 4 4 4 13 13 19 5 5 14 1 1 5 7 7 10 7 7 7 22 22 23 8 8 8 25 25 26 9 9 16 9 9 17 14 14 18 15 15 18 6 6 16 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 9 10 10 3 18 18 11 12 12 13 19 20 19 20 20 14 15 15 5 11 11 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 106.254 117.1706 121.8945 121.2293 109.4552 125.6118 123.8123 118.1324 118.0553 110.4965 121.1577 128.3341 113.0612 109.4093 106.8878 110.7095 109.5361 106.9898 118.8704 121.2572 119.867 123.8657 132.2578 103.8496 109.8057 126.6828 123.511 111.5352 112.1756 109.4111 107.6693 108.1494 107.7453 111.2443 112.3094 109.2688 107.9731 108.0988 107.7999 119.7961 119.363 120.8318 120.2664 119.7386 119.9402 119.526 121.1527 119.3191 119.106 121.5455 119.3398 119.4459 119.1307 121.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 10 10 4 4 9 9 2 2 3 3 4 4 12 12 4 4 4 11 11 11 4 4 4 19 19 19 20 20 20 5 5 15 15 5 5 14 14 1 1 5 5 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 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 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 9 10 11 12 11 12 13 19 20 13 19 20 14 15 14 15 1 11 1 11 16 17 16 17 10 21 10 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 7 21 7 21 18 30 18 30 18 31 18 31 6 17 6 17 6 16 6 162.715 3.2637 -57.0866 143.4621 -3.874 174.9825 -141.748 37.1085 139.6409 -96.4755 19.0388 -86.7304 37.1531 152.6674 164.224 -16.6187 -39.7986 139.3587 176.8246 -1.4932 18.4901 -159.8276 0.872 -178.7198 -179.0626 1.3456 3.0328 -176.7172 -175.7196 4.5303 62.6759 -58.2019 -177.7131 -118.6897 120.4325 0.9213 -56.7731 64.3831 -176.0475 -179.94 -58.7837 60.7856 62.31 -176.5337 -56.9644 179.917 1.0074 0.7478 -178.1618 179.5907 -3.1046 -1.2603 176.0443 -179.0089 0.7507 -0.8963 178.8633 0.4339 179.8875 179.3272 -1.2192 0.5717 179.4936 -176.7275 2.1944 179.2763 -1.1416 -0.1875 179.3947 -179.7831 0.6335 1.2709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.800548 0.000000 7.439159 2.162045 0.000000 3.509773 7.343860 6.986488 0.000000 2.352497 6.338143 6.355522 1.438575 0.000000 6.508573 1.221293 1.222690 6.524841 5.684467 0.000000 3.497184 8.542902 8.311494 1.440771 2.295972 7.792535 0.000000 4.697730 7.614296 7.068670 1.504486 2.465380 6.732681 2.529196 0.000000 2.962237 4.950738 4.945838 2.460329 1.428445 4.259000 3.600987 3.138330 0.000000 1.201502 7.112824 7.416934 2.378141 1.493744 6.624489 2.312212 3.641591 2.571297 0.000000 2.454114 8.429583 8.515595 2.309815 2.327936 7.837071 1.365107 3.585668 3.647459 1.456566 0.000000 4.916432 9.835734 9.402122 2.528788 3.699374 9.003393 1.475447 3.069707 4.927091 3.757307 2.562553 0.000000 5.903279 8.020241 7.064877 2.457062 3.611009 6.986154 3.397960 1.524931 3.970154 4.819199 4.630817 3.489325 0.000000 2.850696 4.128499 4.723315 3.737619 2.427739 3.758880 4.694463 4.387566 1.415510 3.037718 4.403035 6.112085 5.328336 0.000000 4.298230 4.724786 4.122441 2.871550 2.492179 3.757983 4.207332 3.207176 1.412313 3.780480 4.594246 5.291870 3.487627 2.450106 0.000000 4.127332 2.742582 3.577082 4.881834 3.704768 2.488252 5.962927 5.365125 2.425281 4.397187 5.746440 7.335761 6.092933 1.387200 2.813984 0.000000 5.232534 3.574139 2.734340 4.258179 3.748465 2.484329 5.590145 4.454295 2.424290 4.940317 5.895990 6.671114 4.575267 2.813532 1.389192 2.444853 0.000000 5.162936 2.308424 2.306767 5.087854 4.216047 1.468941 6.336535 5.387490 2.790097 5.188016 6.380471 7.574938 5.774374 2.417604 2.417603 1.407940 1.405501 0.000000 5.065299 8.537461 8.091755 2.170764 3.107042 7.713303 2.635408 1.111670 4.021050 3.999234 3.697305 2.868142 2.185971 5.150916 4.274954 6.215119 5.512704 6.363536 0.000000 4.712176 6.849916 6.398638 2.158206 2.495081 6.019549 3.360916 1.116154 2.792831 3.843363 4.163591 4.117521 2.178648 3.859182 2.869965 4.705312 3.935990 4.729593 1.778535 0.000000 2.862807 9.274757 9.458682 3.355659 3.358760 8.743445 2.201877 4.587100 4.630543 2.217085 1.075667 2.975901 5.587371 5.246563 5.612130 6.588029 6.884373 7.304227 4.570087 5.201509 0.000000 5.516544 9.907261 9.263557 2.831146 4.128399 8.989649 2.142000 3.337190 5.154956 4.353364 3.271006 1.104301 3.277510 6.441874 5.253074 7.557525 6.577950 7.616051 3.374295 4.433067 3.710091 0.000000 5.529471 10.191239 9.710878 2.885958 4.110576 9.343102 2.155132 2.875115 5.324122 4.367289 3.300179 1.101653 3.285657 6.518323 5.637841 7.723823 6.999640 7.929974 2.329624 3.907462 3.760623 1.773892 0.000000 5.190881 10.657388 10.331216 3.456368 4.432423 9.878225 2.142539 4.116911 5.732209 4.138150 2.737319 1.103211 4.588295 6.811307 6.223740 8.088969 7.603940 8.435146 3.809896 5.123826 2.727590 1.771867 1.772134 0.000000 5.905417 7.302702 6.189682 2.685860 3.622132 6.207216 3.815022 2.181142 3.626978 4.908545 4.916613 4.109063 1.102826 4.985460 2.812897 5.575207 3.765582 5.069707 3.108348 2.559188 5.904928 3.741655 4.143143 5.191016 0.000000 6.258607 8.918685 7.931201 2.762165 4.123056 7.872159 3.278022 2.191796 4.681293 5.102245 4.611047 2.940832 1.096084 6.079288 4.266544 6.925855 5.409456 6.639471 2.550358 3.108794 5.443226 2.494723 2.760262 3.982695 1.766351 0.000000 6.785917 8.380967 7.321917 3.423987 4.464727 7.336386 4.352611 2.172895 4.717424 5.735200 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.97094 0.83124 1.22747 1.12052 1.07730 0.36383 0.24296 0.37356 1.13259 0.85894 0.98115 0.90582 1.22319 1.07518 1.05353 0.34455 0.27079 0.34673 1.13259 0.85895 0.98057 0.90570 1.32908 0.98171 1.04183 0.40906 0.21800 0.34078 1.15948 0.83065 0.84334 0.82205 0.93130 0.94048 1.10493 0.09124 0.10639 0.32416 1.15940 0.83069 0.83438 0.80862 0.92816 0.90592 1.16983 0.10656 0.10161 0.44062 1.15949 0.83052 0.90061 0.55785 1.03327 0.97019 0.98302 0.18566 0.07887 0.26739 1.17446 0.81406 0.77648 0.27171 0.83179 0.92998 0.78668 -0.15843 -0.07856 0.18884 1.17434 0.81424 0.73611 0.63859 0.96824 0.81400 0.84402 0.24097 0.03366 0.10902 1.17440 0.81401 0.76987 0.33528 0.81736 0.94479 0.81256 -0.10662 -0.11057 0.12655 1.17452 0.81399 0.79709 0.20171 0.90263 0.83328 0.77885 0.06681 0.09282 0.14487 1.17422 0.81416 0.74108 0.55653 0.90477 0.92153 0.85032 0.21950 0.09642 0.26438 1.17413 0.81434 0.72337 0.71788 0.89855 0.92838 0.93429 0.17601 0.21536 0.20962 1.17421 0.81432 0.72638 0.68451 0.93138 0.87895 0.91440 0.21674 0.12724 0.19810 1.17432 0.81405 0.75079 0.56497 0.91964 0.93272 0.78612 0.00836 0.15251 0.21895 1.17429 0.81402 0.74846 0.52923 0.93620 0.90784 0.80507 0.02895 0.11792 0.22368 1.17437 0.81400 0.75365 0.56940 0.94916 0.91238 0.76226 0.12877 0.11783 0.20386 1.17436 0.81402 0.75278 0.56618 0.92935 0.92617 0.77086 0.09011 0.15296 0.20682 1.17433 0.81399 0.76566 0.35506 0.78479 0.94202 0.87142 -0.04445 -0.18733 0.17199 0.51236 0.25460 0.50611 0.23294 0.51301 0.19896 0.50505 0.24342 0.50810 0.25289 0.50628 0.23714 0.51380 0.26122 0.51518 0.24830 0.51133 0.26298 0.50270 0.19579 0.51499 0.25133 0.50599 0.21030 0.50668 0.21138 -8.7816 -4.1523 -0.8415 9.7502 -116.3208 -108.1296 -104.0156 11.6793 -1.9633 1.2195 -6.8322 1.3591 5.4731 11.6793 -1.9633 1.2195 -250.6894 -15.5669 0.4109 5.4650 9.7017 3.2770 11.6856 4.5758 -3.9855 -3.4464 -6092.7408 -1513.1492 -244.9337 35.9972 -102.8663 30.8414 -4.4527 0.0085 3.9540 -1169.1852 -937.1865 -268.8502 47.6003 -14.6090 -4.8074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.902296 0.000000 7.553785 2.283778 0.000000 3.576430 7.439892 7.076750 0.000000 2.411393 6.405202 6.412396 1.436253 0.000000 6.572462 1.293667 1.295129 6.570381 5.696713 0.000000 3.561026 8.627942 8.382761 1.410717 2.277535 7.823692 0.000000 4.805484 7.599101 7.036846 1.500709 2.506678 6.664398 2.545466 0.000000 3.017110 5.025030 5.023242 2.483382 1.413794 4.283108 3.605148 3.104572 0.000000 1.262798 7.189170 7.489102 2.370979 1.467792 6.650649 2.321484 3.671705 2.563183 0.000000 2.485762 8.520866 8.600836 2.295264 2.300192 7.877884 1.382766 3.621776 3.650486 1.454172 0.000000 4.995195 9.961874 9.518831 2.537038 3.713224 9.078965 1.501512 3.089753 4.969274 3.788265 2.596562 0.000000 6.077369 8.293048 7.316019 2.535660 3.742834 7.207488 3.370758 1.538888 4.154038 4.901267 4.651556 3.389613 0.000000 2.946306 4.183939 4.809901 3.758096 2.445054 3.779761 4.714971 4.333667 1.425801 3.071924 4.435230 6.157074 5.494174 0.000000 4.331258 4.803287 4.175616 2.919309 2.473835 3.772814 4.217432 3.183798 1.424928 3.763070 4.597153 5.357062 3.735028 2.467148 0.000000 4.217748 2.781149 3.654984 4.918585 3.728690 2.494752 5.997195 5.304621 2.447539 4.440231 5.794252 7.400209 6.285455 1.403255 2.832798 0.000000 5.283551 3.650395 2.773033 4.314411 3.751167 2.489703 5.617303 4.414801 2.452521 4.947704 5.922756 6.751321 4.824153 2.842428 1.403183 2.465643 0.000000 5.224659 2.376203 2.376473 5.128172 4.222315 1.474450 6.361750 5.322604 2.808687 5.206950 6.413318 7.643154 5.991245 2.434081 2.427759 1.414126 1.412915 0.000000 5.089925 8.339138 7.932485 2.141462 3.066193 7.490350 2.714115 1.108291 3.860730 3.970377 3.745242 3.012097 2.191517 4.920847 4.172615 5.974289 5.372786 6.149784 0.000000 4.831289 6.678086 6.165513 2.103864 2.516116 5.769510 3.372504 1.101634 2.632595 3.875142 4.208948 4.140844 2.171541 3.711546 2.632945 4.514803 3.677986 4.483938 1.776351 0.000000 2.903330 9.407323 9.580439 3.344139 3.349381 8.823465 2.210688 4.622821 4.659642 2.244841 1.086403 2.979964 5.579397 5.316403 5.635037 6.677314 6.937501 7.373274 4.629149 5.264390 0.000000 5.616196 10.124145 9.455371 2.885921 4.167551 9.148550 2.166460 3.366533 5.259049 4.404841 3.308669 1.104974 3.193794 6.559251 5.378919 7.701189 6.727466 7.763050 3.542317 4.424305 3.710678 0.000000 5.593666 10.232973 9.760621 2.867236 4.112651 9.344323 2.175525 2.882403 5.316165 4.377562 3.326065 1.106451 3.140043 6.488428 5.669133 7.707344 7.031948 7.928952 2.477712 3.948995 3.765248 1.785321 0.000000 5.207904 10.761094 10.439488 3.433154 4.402219 9.937085 2.136671 4.122581 5.740890 4.122519 2.725502 1.100933 4.485770 6.822131 6.265420 8.125818 7.666774 8.482711 3.928873 5.142150 2.681247 1.786307 1.782926 0.000000 6.155199 7.798013 6.626374 2.791362 3.823441 6.637719 3.763218 2.194670 3.966786 5.047676 4.943605 3.951863 1.103514 5.341117 3.226791 5.978960 4.201237 5.494410 3.114012 2.542868 5.897714 3.553961 3.958318 5.033241 0.000000 6.416194 9.281798 8.307462 2.864630 4.251522 8.196511 3.240904 2.206844 4.906627 5.176378 4.613669 2.791113 1.102018 6.279348 4.597856 7.176446 5.763636 6.944748 2.556775 3.104657 5.398311 2.411705 2.514024 3.830316 1.784009 0.000000 6.932390 8.553684 7.486592 3.474875 4.564837 7.465835 4.339249 2.170530 4.829684 5.792019 5.607058 4.270004 1.104903 6.070759 4.326061 6.741132 5.223429 6.362855 2.525093 2.479230 6.537467 4.121013 3.794242 5.339306 1.787766 1.783169 0.000000 2.339095 4.851452 5.783392 4.069853 2.659016 4.666503 4.770652 4.766815 2.179153 2.796606 4.225864 6.247213 6.084617 1.091005 3.451159 2.174559 3.933179 3.430599 5.162855 4.258881 4.969812 6.796858 6.586104 6.772472 6.072371 6.778320 6.689660 0.000000 4.816920 5.771504 4.833564 2.601427 2.713699 4.653330 3.871171 2.766199 2.183964 4.018823 4.522286 4.783725 2.926667 3.454984 1.092863 3.924475 2.166561 3.420991 3.858662 2.500660 5.553453 4.627791 5.098079 5.753266 2.245426 3.722913 3.606192 4.349858 0.000000 4.684490 2.438891 3.980112 5.890286 4.621231 2.694555 6.893104 6.286385 3.447803 5.136151 6.553195 8.329884 7.331376 2.179529 3.925351 1.092913 3.445813 2.169748 6.873174 5.474195 7.359829 8.691791 8.631509 8.999352 7.060024 8.224129 7.753584 2.527881 5.016905 0.000000 6.299604 3.971828 2.426751 4.990262 4.652665 2.687346 6.304877 4.937704 3.453767 5.892103 6.749278 7.297333 5.028222 3.934968 2.183679 3.446140 1.093032 2.168983 5.943971 4.241722 7.767470 7.130593 7.553107 8.260271 4.252066 5.963384 5.320536 5.025713 2.520778 4.331632 0.000000 0.8721758 0.2198844 0.1818788 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8006 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.315828030747 -852.627374823487 0.688453207260 -851.155325023986 1.472049799501 -853.568917307516 -2.413592283530 -853.774926297859 -0.206008990343 -853.778476786801 -0.003550488942 -853.798453404802 -0.019976618001 -853.803612637043 -0.005159232242 -853.804463733170 -0.000851096127 -853.804621851297 -0.000158118127 -853.804661007073 -0.000039155776 -853.804675472579 -0.000014465506 -853.804679199501 -0.000003726922 -853.804658400471 0.000020799031 -853.804657856378 0.000000544093 -853.804658859924 -0.000001003546 -853.804658897064 -0.000000037140 -853.804658978378 -0.000000081313 -853.804658987691 -0.000000009314 -853.804658989555 -0.000000001864 -853.804658989630 -0.000000000075 -853.804658989639 -0.000000000009 -853.804658990 22 8.507920532108e+02 -4.562162949308e+03 1.572687512054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45494295e+00 -1.63363096e+00 -3.31061089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 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 1 0.032224354 0.080311833 0.001449503 0.054994726 0.075603322 -0.027038146 0.030251287 -0.086395268 0.031793372 -0.013681713 0.009943954 -0.014452975 0.000408823 -0.002746583 0.016399732 -0.068874108 0.007991697 -0.003813924 0.018664105 -0.007655775 0.004275266 0.003522757 -0.005526673 -0.001782764 -0.014996739 0.006850085 -0.008037373 -0.025615061 -0.073252391 -0.007247706 0.008836716 0.008417364 -0.001932382 -0.013748157 -0.008576553 0.004000688 0.001654312 -0.009304959 -0.000150509 -0.005999629 0.011485003 -0.005051549 -0.010575268 -0.005039599 0.002047098 0.014853912 0.004998775 -0.000274227 0.012019423 -0.008729541 0.003587392 -0.011052039 0.002164994 -0.000573277 0.001617180 0.001512659 0.002648288 -0.005298849 0.002782858 0.008260493 -0.007749125 0.003314780 0.002091744 0.001101315 -0.001027702 0.000264531 -0.000502384 -0.002167787 -0.002887147 0.002340003 0.001730489 -0.001232021 -0.001374581 -0.001132872 -0.001191343 -0.004748655 0.000075229 0.001766222 0.000010446 -0.004091815 -0.003700430 0.000892834 -0.005314033 0.000774151 0.001657767 0.004090020 -0.000139166 -0.000949957 -0.002223123 0.000663175 0.000116304 0.001911610 -0.000516714 0.086395268 0.020900915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.829903430841 -853.829911177899 -0.000007747058 -853.829910989824 0.000000188075 -853.829911212250 -0.000000222426 -853.829911216915 -0.000000004666 -853.829911229040 -0.000000012125 -853.829911231630 -0.000000002590 -853.829911231682 -0.000000000051 -853.829911231693 -0.000000000012 -853.829911232 9 8.499164154720e+02 -4.533576852812e+03 1.558900182111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791546 -18.791246 -18.745579 -14.202841 -14.097142 -14.093809 -10.013086 -9.987407 -9.983673 -9.975197 -9.971609 -9.941334 -9.939348 -9.937542 -9.934686 -9.930837 -9.923878 -9.918807 -1.099675 -0.996379 -0.944123 -0.940706 -0.841911 -0.805183 -0.771691 -0.737086 -0.711203 -0.698815 -0.691149 -0.635482 -0.606383 -0.594585 -0.566028 -0.551763 -0.528911 -0.507336 -0.485760 -0.465279 -0.460713 -0.457477 -0.445305 -0.429651 -0.421762 -0.419127 -0.416086 -0.405995 -0.402651 -0.392906 -0.389663 -0.380412 -0.377826 -0.363824 -0.363148 -0.353005 -0.342019 -0.334778 -0.310850 -0.287135 -0.263450 -0.255397 -0.249625 -0.235503 -0.230228 -0.219669 -0.200465 -0.131730 -0.075862 -0.065267 -0.040173 0.019183 0.029664 0.047537 0.058596 0.065892 0.075858 0.078623 0.084864 0.095154 0.107249 0.111921 0.118395 0.121174 0.128237 0.130592 0.143143 0.146044 0.146626 0.157635 0.163687 0.166909 0.172429 0.177485 0.188392 0.199022 0.204024 0.215692 0.218446 0.229952 0.239196 0.251806 0.258208 0.266899 0.270338 0.276961 0.288593 0.307105 0.308344 0.315496 0.320531 0.326813 0.330414 0.337480 0.340108 0.352037 0.359663 0.367158 0.379902 0.384300 0.389098 0.393431 0.399175 0.405130 0.408415 0.422800 0.429624 0.440015 0.452458 0.461016 0.469443 0.478985 0.485336 0.503360 0.530844 0.539742 0.543132 0.561306 0.577947 0.589237 0.597325 0.612177 0.634086 0.640245 0.660805 0.676053 0.688654 0.693543 0.712093 0.724782 0.741505 0.759251 0.786646 0.806388 0.829311 0.841350 0.852159 0.860009 0.885393 0.893016 0.897461 0.922070 0.933823 0.940014 0.962305 0.980962 0.990347 1.017299 1.031434 1.043880 1.049509 1.056332 1.075612 1.081161 1.114598 1.123671 1.141457 1.218828 1.253165 1.267211 1.299761 1.315498 1.344306 1.368548 1.457612 1.467222 1.524583 1.560823 1.687740 1.751807 22.254973 22.343302 22.470417 22.491946 22.524882 22.550107 22.591037 22.597580 22.599899 22.685984 22.696326 22.749603 31.351117 31.469829 31.517407 41.456639 41.555441 41.563679 29.116900 29.117010 29.117378 22.046882 22.047022 22.045177 15.957310 15.956280 15.956410 15.958709 15.954494 15.954227 15.954069 15.954189 15.955696 15.954135 15.956699 15.953124 2.490286 1.926483 2.815764 2.572486 1.778470 1.748522 1.575151 1.786303 1.631096 1.679297 1.604148 1.953348 1.507142 1.478160 1.907173 1.693870 1.367835 1.474466 2.295143 1.419402 1.673383 1.355113 1.614126 1.278076 1.654556 1.701431 1.376959 1.191516 1.115733 1.312758 1.408673 1.545195 1.375731 1.296927 1.820159 1.413660 1.230371 1.418715 1.714667 1.369137 1.829852 1.796821 2.380784 1.550142 2.551888 2.327577 1.994001 2.428835 1.891765 1.462834 1.907363 2.047111 2.276031 1.518564 1.722806 1.640210 1.519205 1.735746 1.737150 1.785714 1.180061 1.453736 1.431310 1.379470 1.127037 1.355380 1.383454 1.595130 1.575443 2.061033 1.592656 1.684247 1.859704 1.044571 2.079400 1.576661 1.344854 1.343236 1.868449 1.505586 1.640722 1.618705 1.984977 1.687141 1.652825 1.663814 1.719932 1.422686 1.580576 2.311203 1.747710 1.623293 1.542426 1.871027 1.846263 1.742856 1.776842 1.697448 2.114773 1.929377 1.946567 1.914101 2.031970 2.051945 2.015012 2.132123 2.522993 1.901150 1.860313 2.041025 2.081732 2.217584 2.220192 2.561217 1.941387 2.402900 2.343066 2.743455 2.115014 2.212499 3.297497 2.542361 1.975728 2.505008 2.367311 2.591942 2.484488 2.270769 2.288788 2.363717 2.369137 2.273963 2.591558 2.443630 2.297891 2.828383 2.717832 2.702260 2.608978 2.757424 2.797250 2.774349 2.903245 2.951185 2.803119 2.820108 2.948395 2.818122 2.863895 2.726160 2.816580 2.921681 2.707164 2.561558 2.681357 2.645386 2.823391 2.636926 2.701843 2.726711 2.832905 2.820554 3.204493 3.586196 3.101767 3.961255 4.303074 4.724517 5.170229 5.363721 57.409480 57.408983 57.405967 57.406926 57.412547 57.406569 57.387566 57.392181 57.382787 57.391371 57.399022 57.383335 80.067239 80.087519 80.053813 105.851906 105.844058 105.838566 8.499164154720D+02 PT3642.600S 2018-04-10T03:10:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N 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 H -0.199481 -0.192494 -0.198260 -0.154009 -0.285788 0.033132 0.462995 -0.373184 0.422383 0.193454 -0.542899 -0.791935 -0.666226 -0.322428 -0.285640 -0.385679 -0.383610 0.352509 0.233033 0.260948 0.288032 0.251529 0.239006 0.256582 0.224975 0.236519 0.225693 0.301511 0.233680 0.283711 0.281941 0.00000 -14.09381 -10.01309 -9.98741 -9.98367 -9.97520 -9.97161 -9.94133 -9.93935 -9.93754 -9.93469 -9.93084 -9.92388 -9.91881 -1.09967 -0.99638 -0.94412 -0.94071 -0.84191 -0.80518 -0.77169 -0.73709 -0.71120 -0.69882 -0.69115 -0.63548 -0.60638 -0.59458 -0.56603 -0.55176 -0.52891 -0.50734 -0.48576 -0.46528 -0.46071 -0.45748 -0.44530 -0.42965 -0.42176 -0.41913 -0.41609 -0.40600 -0.40265 -0.39291 -0.38966 -0.38041 -0.37783 -0.36382 -0.36315 -0.35301 -0.34202 -0.33478 -0.31085 -0.28713 -0.26345 -0.25540 -0.24963 -0.23550 -0.23023 -0.21967 -0.20046 -0.13173 -0.07586 -0.06527 -0.04017 0.01918 0.02966 0.04754 0.05860 0.06589 0.07586 0.07862 0.08486 0.09515 0.10725 0.11192 0.11840 0.12117 0.12824 0.13059 0.14314 0.14604 0.14663 0.15764 0.16369 0.16691 0.17243 0.17748 0.18839 0.19902 0.20402 0.21569 0.21845 0.22995 0.23920 0.25181 0.25821 0.26690 0.27034 0.27696 0.28859 0.30710 0.30834 0.31550 0.32053 0.32681 0.33041 0.33748 0.34011 0.35204 0.35966 0.36716 0.37990 0.38430 0.38910 0.39343 0.39918 0.40513 0.40841 0.42280 0.42962 0.44001 0.45246 0.46102 0.46944 0.47899 0.48534 0.50336 0.53084 0.53974 0.54313 0.56131 0.57795 0.58924 0.59732 0.61218 0.63409 0.64024 0.66080 0.67605 0.68865 0.69354 0.71209 0.72478 0.74150 0.75925 0.78665 0.80639 0.82931 0.84135 0.85216 0.86001 0.88539 0.89302 0.89746 0.92207 0.93382 0.94001 0.96231 0.98096 0.99035 1.01730 1.03143 1.04388 1.04951 1.05633 1.07561 1.08116 1.11460 1.12367 1.14146 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|30 H 1S|2S|31 H 1S|2S 1.13252 0.85918 0.97434 0.85830 1.23452 1.06309 1.07955 0.39392 0.25728 0.39598 1.13276 0.85883 0.99074 0.92999 1.20883 1.04007 1.03732 0.36782 0.29050 0.35785 1.13276 0.85884 0.99010 0.92981 1.31405 0.94073 1.03228 0.42673 0.23919 0.35622 1.15936 0.83082 0.83412 0.79091 0.93339 0.94748 1.12834 0.07847 0.10242 0.32863 1.15930 0.83083 0.82733 0.77742 0.93910 0.90870 1.18486 0.10901 0.09963 0.43762 1.15966 0.83047 0.89389 0.64697 1.00400 0.94505 0.96013 0.17399 0.08911 0.27678 1.17444 0.81411 0.77379 0.28477 0.83196 0.92601 0.79067 -0.15138 -0.07745 0.19553 1.17433 0.81426 0.73600 0.64462 0.97597 0.80895 0.84527 0.22793 0.03618 0.12447 1.17439 0.81407 0.76822 0.33387 0.81591 0.93740 0.82005 -0.11023 -0.09753 0.10749 1.17455 0.81407 0.79342 0.20365 0.89269 0.82099 0.77866 0.07729 0.08799 0.16196 1.17425 0.81418 0.74045 0.56808 0.90879 0.90601 0.84873 0.21327 0.08749 0.26735 1.17416 0.81435 0.72385 0.71763 0.88774 0.92541 0.93306 0.17561 0.21241 0.20987 1.17423 0.81436 0.72530 0.69279 0.93251 0.86446 0.91841 0.22051 0.11922 0.19913 1.17435 0.81406 0.75247 0.57081 0.91425 0.92381 0.78539 0.02809 0.15752 0.21606 1.17432 0.81406 0.74822 0.54384 0.93027 0.89911 0.80411 0.04722 0.13545 0.22002 1.17439 0.81402 0.75505 0.57456 0.94288 0.90187 0.76832 0.12271 0.11347 0.19842 1.17438 0.81404 0.75388 0.57256 0.92329 0.91579 0.77657 0.08997 0.14903 0.20062 1.17437 0.81402 0.76630 0.36304 0.77539 0.93539 0.87115 -0.07531 -0.16627 0.15294 0.51322 0.24558 0.51254 0.22623 0.50850 0.20948 0.50563 0.24435 0.50686 0.25553 0.50752 0.23777 0.51007 0.26329 0.51331 0.24604 0.50740 0.26408 0.50548 0.19137 0.51465 0.23043 0.50619 0.20595 0.50665 0.20689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N 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 H -0.248665 -0.214704 -0.220696 -0.133926 -0.273795 0.019952 0.437550 -0.387973 0.436367 0.194743 -0.528594 -0.774096 -0.660907 -0.336807 -0.316626 -0.365689 -0.370113 0.388994 0.241198 0.261230 0.282018 0.250027 0.237607 0.254709 0.226649 0.240647 0.228517 0.303143 0.254921 0.287863 0.286457 0.00000 -3.50216442e+00 -1.98024244e+00 -4.57660741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9016 -5.0333 -1.1633 10.2920 -119.8645 -109.8368 -104.2449 13.5118 -0.3423 -0.4562 -8.5491 1.4786 7.0705 13.5118 -0.3423 -0.4562 -271.7019 -29.8991 -3.1931 6.6300 6.3206 4.3185 10.7186 2.7829 -8.8213 -2.9338 -6329.8405 -1567.8229 -250.9977 26.0777 -24.4612 29.8666 -24.3880 44.3899 -7.1945 -1198.6580 -967.3612 -273.9503 42.1174 6.2436 -12.3692 0 -853.8299112 6.369E-9 2.726E-5 -6.3560444,1.0993167,5.2567276,10.045722,-0.2544807,-0.3391495 C01 [X(C12H13N3O3)] -3.5021644 -1.9802424 -0.4576607 @ -0.000024091 -0.000083132 0.000009802 -0.000006359 -0.000005535 0.000007539 -0.000004783 0.000022821 -0.000004719 0.000008815 -0.000040191 0.000034901 -0.000023329 0.000065675 -0.000004067 -0.000055771 -0.000001282 -0.000004638 -0.000010928 -0.000003273 -0.000006520 -0.000019324 -0.000030562 -0.000047990 0.000047176 -0.000017866 -0.000009859 0.000065714 0.000074401 -0.000032805 -0.000025178 -0.000009394 0.000006847 0.000014627 0.000007971 -0.000005074 -0.000004468 0.000028708 -0.000002599 -0.000013517 -0.000004529 0.000005649 0.000011763 -0.000010282 0.000012626 -0.000053537 0.000025312 -0.000005578 -0.000064486 0.000003191 0.000002291 0.000143292 -0.000014030 0.000002289 0.000013602 0.000006115 0.000012572 0.000003544 -0.000001350 0.000008091 -0.000009201 -0.000001018 0.000002549 -0.000007493 0.000001082 0.000004315 -0.000001795 -0.000011439 0.000000964 -0.000004568 -0.000001899 -0.000000272 0.000015184 0.000001015 0.000001890 0.000001134 -0.000002720 0.000006773 -0.000000613 -0.000011472 0.000002888 -0.000005482 0.000006108 -0.000000475 -0.000007520 0.000006878 -0.000000612 0.000007633 -0.000000650 -0.000000190 0.000009960 0.000001345 0.000003411 234.1466999999999 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292383 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5686.inp" -scrdir="/scratch/" chk=000292383-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292383 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000031 0.019364 0.006453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.9303375471 206 484 206 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.902296 0.000000 7.553784 2.283778 0.000000 3.576430 7.439892 7.076750 0.000000 2.411393 6.405203 6.412396 1.436253 0.000000 6.572462 1.293668 1.295129 6.570380 5.696713 0.000000 3.561026 8.627942 8.382761 1.410718 2.277535 7.823692 0.000000 4.805484 7.599101 7.036846 1.500709 2.506678 6.664398 2.545466 0.000000 3.017110 5.025030 5.023241 2.483382 1.413794 4.283107 3.605149 3.104572 0.000000 1.262798 7.189170 7.489102 2.370979 1.467792 6.650649 2.321484 3.671706 2.563184 0.000000 2.485762 8.520866 8.600836 2.295264 2.300192 7.877884 1.382766 3.621777 3.650486 1.454172 0.000000 4.995195 9.961874 9.518831 2.537038 3.713224 9.078965 1.501511 3.089753 4.969274 3.788265 2.596563 0.000000 6.077368 8.293048 7.316019 2.535659 3.742834 7.207488 3.370758 1.538888 4.154038 4.901266 4.651556 3.389613 0.000000 2.946305 4.183939 4.809901 3.758097 2.445054 3.779761 4.714971 4.333668 1.425801 3.071924 4.435230 6.157074 5.494174 0.000000 4.331258 4.803287 4.175616 2.919308 2.473835 3.772814 4.217432 3.183798 1.424928 3.763070 4.597153 5.357062 3.735029 2.467148 0.000000 4.217747 2.781149 3.654984 4.918584 3.728690 2.494752 5.997195 5.304620 2.447538 4.440231 5.794251 7.400208 6.285455 1.403254 2.832798 0.000000 5.283551 3.650395 2.773033 4.314411 3.751167 2.489702 5.617303 4.414802 2.452521 4.947704 5.922756 6.751321 4.824153 2.842428 1.403183 2.465643 0.000000 5.224659 2.376204 2.376473 5.128171 4.222316 1.474450 6.361750 5.322603 2.808686 5.206950 6.413318 7.643154 5.991245 2.434081 2.427758 1.414125 1.412915 0.000000 5.089925 8.339138 7.932486 2.141462 3.066193 7.490350 2.714116 1.108292 3.860730 3.970377 3.745243 3.012097 2.191517 4.920848 4.172615 5.974289 5.372786 6.149784 0.000000 4.831289 6.678086 6.165513 2.103865 2.516116 5.769510 3.372505 1.101634 2.632595 3.875143 4.208949 4.140845 2.171541 3.711546 2.632945 4.514802 3.677986 4.483937 1.776352 0.000000 2.903330 9.407324 9.580438 3.344140 3.349381 8.823465 2.210688 4.622821 4.659642 2.244841 1.086403 2.979963 5.579396 5.316404 5.635037 6.677313 6.937501 7.373274 4.629149 5.264390 0.000000 5.616196 10.124146 9.455371 2.885921 4.167551 9.148549 2.166460 3.366533 5.259049 4.404842 3.308669 1.104975 3.193793 6.559251 5.378919 7.701189 6.727466 7.763050 3.542317 4.424306 3.710678 0.000000 5.593666 10.232973 9.760621 2.867237 4.112651 9.344323 2.175525 2.882404 5.316166 4.377562 3.326065 1.106451 3.140043 6.488428 5.669133 7.707344 7.031949 7.928952 2.477713 3.948996 3.765249 1.785321 0.000000 5.207905 10.761095 10.439488 3.433155 4.402220 9.937085 2.136671 4.122582 5.740891 4.122519 2.725503 1.100933 4.485769 6.822132 6.265420 8.125819 7.666775 8.482711 3.928873 5.142152 2.681247 1.786307 1.782926 0.000000 6.155198 7.798013 6.626374 2.791361 3.823440 6.637719 3.763218 2.194670 3.966786 5.047676 4.943605 3.951862 1.103514 5.341117 3.226791 5.978959 4.201237 5.494409 3.114012 2.542868 5.897714 3.553961 3.958318 5.033241 0.000000 6.416194 9.281799 8.307462 2.864630 4.251522 8.196511 3.240904 2.206844 4.906628 5.176378 4.613669 2.791113 1.102018 6.279348 4.597856 7.176446 5.763637 6.944748 2.556776 3.104658 5.398311 2.411705 2.514024 3.830316 1.784009 0.000000 6.932390 8.553684 7.486592 3.474875 4.564837 7.465835 4.339250 2.170530 4.829684 5.792019 5.607058 4.270004 1.104904 6.070760 4.326061 6.741132 5.223429 6.362855 2.525094 2.479231 6.537467 4.121013 3.794242 5.339306 1.787766 1.783169 0.000000 2.339094 4.851453 5.783392 4.069853 2.659016 4.666504 4.770651 4.766815 2.179153 2.796605 4.225863 6.247212 6.084617 1.091005 3.451159 2.174560 3.933179 3.430600 5.162855 4.258881 4.969811 6.796858 6.586104 6.772473 6.072370 6.778320 6.689660 0.000000 4.816920 5.771504 4.833564 2.601426 2.713700 4.653330 3.871171 2.766199 2.183964 4.018823 4.522286 4.783725 2.926666 3.454984 1.092864 3.924475 2.166561 3.420991 3.858661 2.500660 5.553453 4.627791 5.098079 5.753266 2.245425 3.722913 3.606192 4.349858 0.000000 4.684490 2.438891 3.980112 5.890286 4.621232 2.694555 6.893104 6.286385 3.447802 5.136152 6.553195 8.329884 7.331375 2.179528 3.925350 1.092913 3.445813 2.169747 6.873174 5.474194 7.359829 8.691791 8.631509 8.999353 7.060024 8.224129 7.753584 2.527882 5.016905 0.000000 6.299604 3.971828 2.426751 4.990262 4.652666 2.687345 6.304878 4.937704 3.453767 5.892103 6.749278 7.297333 5.028222 3.934968 2.183679 3.446140 1.093032 2.168983 5.943971 4.241721 7.767471 7.130594 7.553108 8.260272 4.252066 5.963385 5.320537 5.025713 2.520778 4.331632 0.000000 C12H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:13,12,8,14,15,16,17,11,7,9,18,10,4,5,6,1,2,3/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:31O1O1O1NNNC3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;s4;s4;s5;s1s5;s7s10;s7;s8;s9;s9;s14;s15;s6s16s17;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8721759 0.2198844 0.1818788 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= 9045 NPrTT= 46777 LenC2= 8006 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.304430647267 -853.337306713370 -0.032876066103 -851.055754553147 2.281552160223 -853.515237005154 -2.459482452007 -853.726954369189 -0.211717364035 -853.132634727421 0.594319641768 -853.754063098786 -0.621428371365 -853.824693268743 -0.070630169957 -853.827488448542 -0.002795179799 -853.829536847011 -0.002048398469 -853.829788464504 -0.000251617494 -853.829808736585 -0.000020272080 -853.829894911419 -0.000086174834 -853.829844941394 0.000049970025 -853.829896170201 -0.000051228807 -853.829899792222 -0.000003622021 -853.829900155477 -0.000000363256 -853.829900199770 -0.000000044292 -853.829900224668 -0.000000024898 -853.829900225845 -0.000000001177 -853.829900226055 -0.000000000210 -853.829900226081 -0.000000000026 -853.829900226 22 8.499164694623e+02 -4.533576888865e+03 1.558900181630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747202. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 1.08D+03 2.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 5.60D+02 4.68D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 1.52D+00 1.18D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 1.20D-03 4.88D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 2.51D-07 5.07D-05. 14 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 3.63D-11 8.68D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 7.99D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-15 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.135 8.667 178.593 4.951 -11.139 87.911 559.616 28.993 455.187 11.751 -57.815 157.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2085.699S 2018-04-10T03:18:51.000+02:00 -18.79155 -18.79124 -18.74558 -14.20284 -14.09714 -14.09381 -10.01309 -9.98741 -9.98367 -9.97520 -9.97161 -9.94133 -9.93935 -9.93754 -9.93468 -9.93084 -9.92388 -9.91881 -1.09967 -0.99638 -0.94412 -0.94071 -0.84191 -0.80518 -0.77169 -0.73709 -0.71120 -0.69882 -0.69115 -0.63548 -0.60638 -0.59459 -0.56603 -0.55176 -0.52891 -0.50734 -0.48576 -0.46528 -0.46071 -0.45748 -0.44530 -0.42965 -0.42176 -0.41913 -0.41609 -0.40600 -0.40265 -0.39291 -0.38966 -0.38041 -0.37783 -0.36382 -0.36315 -0.35301 -0.34202 -0.33478 -0.31085 -0.28714 -0.26345 -0.25540 -0.24962 -0.23550 -0.23023 -0.21967 -0.20047 -0.13173 -0.07586 -0.06527 -0.04017 0.01918 0.02967 0.04754 0.05860 0.06589 0.07586 0.07862 0.08487 0.09516 0.10724 0.11192 0.11839 0.12118 0.12824 0.13059 0.14315 0.14605 0.14663 0.15764 0.16369 0.16691 0.17243 0.17749 0.18839 0.19903 0.20402 0.21569 0.21845 0.22995 0.23920 0.25180 0.25821 0.26690 0.27034 0.27696 0.28860 0.30711 0.30835 0.31550 0.32053 0.32682 0.33042 0.33748 0.34011 0.35203 0.35966 0.36716 0.37991 0.38429 0.38910 0.39343 0.39918 0.40513 0.40842 0.42281 0.42962 0.44002 0.45246 0.46102 0.46945 0.47899 0.48534 0.50336 0.53084 0.53974 0.54314 0.56131 0.57795 0.58924 0.59733 0.61218 0.63409 0.64025 0.66081 0.67605 0.68866 0.69354 0.71209 0.72479 0.74151 0.75925 0.78665 0.80639 0.82931 0.84135 0.85216 0.86001 0.88539 0.89302 0.89746 0.92207 0.93382 0.94001 0.96231 0.98096 0.99035 1.01729 1.03143 1.04388 1.04951 1.05634 1.07562 1.08116 1.11460 1.12367 1.14145 1.21883 1.25316 1.26720 1.29977 1.31550 1.34431 1.36855 1.45761 1.46722 1.52458 1.56082 1.68775 1.75181 22.25497 22.34330 22.47042 22.49195 22.52488 22.55010 22.59104 22.59758 22.59990 22.68599 22.69632 22.74960 31.35112 31.46983 31.51741 41.45664 41.55544 41.56368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N 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 H -0.248671 -0.214707 -0.220699 -0.133955 -0.273772 0.019945 0.437547 -0.387867 0.436287 0.194771 -0.528600 -0.774019 -0.660977 -0.336803 -0.316597 -0.365717 -0.370115 0.389054 0.241167 0.261217 0.282021 0.250007 0.237574 0.254692 0.226659 0.240649 0.228527 0.303145 0.254912 0.287876 0.286450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.248671 -0.214707 -0.220699 -0.133955 -0.273772 0.019945 0.437547 0.114517 0.436287 0.194771 -0.246579 -0.031746 0.034857 -0.033658 -0.061685 -0.077841 -0.083665 0.389054 0.00000 -3.55535026e+00 1.87942455e+00 4.72692906e-01 2.91134535e+02 8.66657254e+00 1.78592692e+02 4.95082659e+00 -1.11393603e+01 8.79110020e+01 -6.9201 -3.1145 -0.0001 0.0002 0.0005 7.2293 44.0390 49.3538 65.8676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0017 49.3225 65.8413 85.7853 98.2720 137.8930 150.0548 167.4014 183.8390 205.1797 223.3108 232.1877 275.9304 295.6450 312.3661 353.5199 354.8146 400.2494 418.6889 475.9519 497.6309 509.0250 567.1854 596.4673 602.6344 625.8614 642.5425 664.6178 687.5464 701.6481 730.7062 770.1130 788.7959 802.4658 827.6847 833.6838 856.4348 956.0213 979.4004 987.1668 988.8700 993.1556 1003.5950 1040.2058 1050.0118 1086.1990 1096.5939 1116.0491 1120.9603 1160.9855 1178.4558 1181.4238 1199.1281 1224.9374 1290.4345 1298.7849 1330.4051 1338.7213 1355.3772 1390.8512 1399.1245 1404.2316 1413.1089 1433.4815 1460.1046 1464.9488 1478.7027 1484.1772 1487.9019 1493.0255 1583.2870 1596.1655 1606.4190 1653.0926 2983.2313 2985.4884 3001.6868 3062.6571 3080.4548 3095.0968 3110.2307 3114.1053 3168.5397 3180.6199 3187.2171 3203.9144 3248.1803 5.2187 8.1204 5.3166 4.8899 4.0671 2.8123 4.0162 1.3245 2.3691 2.0166 3.1719 3.1807 2.5084 4.4798 4.3785 4.8887 3.5711 5.8373 3.1376 5.1517 3.9250 6.7085 4.9901 5.4373 3.9300 6.6066 4.4023 4.7899 3.9659 5.8780 5.0709 1.5900 4.8102 1.4341 2.6514 1.2734 1.7083 4.2810 1.3250 1.3589 2.6014 1.6275 2.5514 2.3232 1.7098 2.2215 3.0395 1.9950 1.7007 1.9056 2.3476 2.2063 2.0779 4.4938 1.2343 1.3005 3.8208 1.7430 7.9650 2.5717 1.3403 1.6947 2.0268 4.1590 1.0681 1.0550 1.1029 1.1921 1.9792 1.1305 7.9980 6.6808 6.2972 10.6658 1.0462 1.0620 1.0367 1.0969 1.0949 1.0987 1.0993 1.0980 1.0879 1.0904 1.0963 1.0964 1.0991 0.0060 0.0116 0.0136 0.0212 0.0231 0.0315 0.0533 0.0219 0.0472 0.0500 0.0932 0.1010 0.1125 0.2307 0.2517 0.3600 0.2649 0.5510 0.3241 0.6876 0.5727 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