Gaussian 09 GINC-KIMIK2069 CBGUSER 000205684 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32469.inp" -scrdir="/scratch/" chk=000205684.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205684 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 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 19 19 19 12 18 19 8 9 10 6 12 29 12 13 33 7 8 20 9 21 22 23 24 25 26 11 27 28 30 31 32 14 15 16 34 17 35 18 36 18 37 38 39 40 1.2207 1.381 1.447 1.4966 1.5027 1.5003 1.4868 1.4155 1.0158 1.4177 1.4356 1.0195 1.5485 1.5547 1.1214 1.5419 1.1031 1.1019 1.1122 1.106 1.1042 1.1122 1.5286 1.1102 1.1139 1.0995 1.0956 1.0947 1.4148 1.4035 1.388 1.0884 1.3968 1.0974 1.4105 1.0883 1.3988 1.0861 1.0937 1.0938 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 8 8 9 6 6 12 12 12 13 4 4 4 7 7 8 6 6 6 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 3 3 3 11 11 27 10 10 10 30 30 31 1 1 4 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 2 2 2 38 38 39 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 10 10 12 29 29 13 33 33 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 30 31 32 31 32 32 4 5 5 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 38 39 40 39 40 40 117.5861 105.046 113.035 111.7789 118.4736 115.6668 120.8397 124.2881 119.2835 115.3372 112.6007 109.4539 107.9337 105.3094 110.6612 110.8983 105.8486 110.6657 112.0678 111.3756 111.5094 105.4867 108.6267 106.779 112.5465 109.6021 112.8388 106.2287 108.5617 112.2569 106.3329 112.2007 110.6625 106.6667 110.1586 113.1848 107.2774 110.2294 109.0736 106.7478 110.7966 112.2056 111.1055 106.8973 107.7113 107.9116 121.9189 124.0364 114.0291 117.0001 122.6877 120.2946 119.9765 120.6409 119.3826 120.0338 120.3996 119.5658 119.0396 121.5288 119.4314 119.1021 119.3181 121.5797 112.5767 125.8704 121.5529 110.3813 110.3907 101.7611 111.9381 110.9714 110.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 19 19 18 18 18 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 29 29 29 6 6 29 29 13 13 33 33 12 12 33 33 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 5 5 15 15 5 5 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 38 39 40 6 23 24 6 23 24 7 25 26 7 25 26 11 27 28 11 27 28 7 8 20 7 8 20 1 5 1 5 1 4 1 4 14 15 14 15 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 30 31 32 30 31 32 30 31 32 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 2 17 2 17 2 16 2 16 179.5828 -0.4154 62.3362 -61.9481 -179.8017 24.9469 -93.1785 150.6387 -97.1791 144.6956 28.5128 -25.5127 -150.1303 93.5837 97.4252 -27.1924 -143.4784 -69.6649 54.2481 171.732 172.0634 -64.0237 53.4602 -95.1427 148.0917 27.2985 60.041 -56.7246 -177.5178 -10.6738 170.7066 -164.532 16.8484 -5.0705 173.5156 -172.5508 6.0352 -170.2716 11.2542 -2.3469 179.179 -120.0278 119.174 1.7321 -0.8201 -121.6184 120.9398 119.0796 -1.7187 -119.1605 106.3207 -137.3574 -19.2004 -14.9619 101.36 -140.4831 -134.7047 -18.3828 99.7741 16.2807 140.9316 -100.058 136.6171 -98.732 20.2784 -105.8372 18.8136 137.8241 -49.8358 69.5611 -169.533 -175.4443 -56.0474 64.8585 67.6605 -172.9427 -52.0367 -178.2318 1.6978 0.2809 -179.7895 178.2658 -2.0593 -0.1597 179.5153 -0.2062 179.8929 179.8634 -0.0375 -0.0315 179.912 -179.7092 0.2343 -179.984 0.0144 -0.081 179.9174 -179.8963 0.1056 0.1616 -179.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9928 LenP2D= 31390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00283 0.00346 0.00498 0.00598 0.00651 0.00778 0.01048 0.01128 0.01330 0.01503 0.01789 0.01923 0.01934 0.02029 0.02050 0.02071 0.02094 0.02115 0.02145 0.02149 0.02177 0.02328 0.03998 0.04450 0.04557 0.04840 0.04974 0.05099 0.05358 0.05520 0.05656 0.05780 0.05919 0.06255 0.06427 0.06847 0.06957 0.08495 0.08534 0.09293 0.09425 0.09940 0.10303 0.10589 0.12783 0.13687 0.14842 0.15477 0.15862 0.15948 0.15997 0.16001 0.16002 0.16004 0.16022 0.16051 0.16100 0.16135 0.16474 0.19311 0.20003 0.21970 0.22108 0.22425 0.22862 0.23163 0.23902 0.24898 0.25122 0.25423 0.25799 0.25989 0.27932 0.29089 0.29836 0.31099 0.31473 0.31580 0.32182 0.32357 0.32409 0.32597 0.32992 0.33232 0.33356 0.33400 0.33480 0.33595 0.33760 0.33927 0.34003 0.34297 0.34369 0.34389 0.34471 0.34955 0.35014 0.35280 0.36649 0.38930 0.39875 0.41578 0.41873 0.42589 0.44143 0.44409 0.44646 0.45015 0.45682 0.47606 0.49353 0.53754 0.79695 RFO step: Lambda=-1.35488687D-08. 1 2 0.00073484 0.00000025 0.00000023 0.00000016 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39999 2.66051 2.76485 2.81921 2.82258 2.81535 2.77923 2.64295 1.93088 2.65502 2.69307 1.93120 2.95800 2.98781 2.08380 2.94862 2.08432 2.09073 2.09085 2.08237 2.08452 2.09291 2.90876 2.12206 2.09101 2.08526 2.08844 2.08989 2.69030 2.67853 2.65332 2.07526 2.67042 2.06242 2.67712 2.06748 2.67432 2.06795 2.09371 2.09372 2.07891 2.04395 1.79256 1.99987 1.98566 2.12360 2.05454 2.10502 2.23043 2.04949 2.00322 1.96673 1.99413 1.82856 1.81121 1.94793 1.91841 1.81538 1.95327 1.91765 1.97141 1.93174 1.87480 1.87961 1.89537 1.95283 1.90021 1.95259 1.88204 1.85253 1.93552 1.88988 1.98268 1.91720 1.88433 1.95617 1.97706 1.86677 1.90428 1.90110 1.85403 1.91791 1.95139 1.93019 1.88250 1.89978 1.88055 2.13714 2.16667 1.97937 2.04799 2.15932 2.07587 2.11056 2.09389 2.07874 2.09632 2.07864 2.10823 2.09378 2.11502 2.07438 2.10382 2.06734 2.11203 2.01457 2.18261 2.08601 1.94461 1.94445 1.83645 1.90942 1.91373 1.91391 3.13842 -0.00370 1.07374 -1.06401 -3.13679 0.60172 -1.45338 2.75447 -1.56048 2.66760 0.59226 -0.70465 -2.86575 1.35302 1.46697 -0.69414 -2.75856 -1.30616 0.85789 2.89459 2.92169 -1.19745 0.83925 -2.25486 1.96666 -0.13373 0.89414 -1.16752 3.01527 -0.01184 3.12683 3.12213 -0.02238 -0.00868 3.13589 3.12121 -0.01741 3.13598 -0.00558 0.00582 -3.13573 -2.32144 1.82804 -0.25311 -0.15517 -2.28887 1.91316 1.90987 -0.22384 -2.30500 1.87793 -2.35329 -0.27496 -0.27044 1.78153 -2.42333 -2.35575 -0.30378 1.77455 0.53453 2.66589 -1.50490 2.65620 -1.49563 0.61678 -1.52409 0.60726 2.71967 -0.98965 1.10014 -3.08745 3.08938 -1.10401 0.99159 1.07251 -3.12089 -1.02528 3.13975 -0.00181 -0.00188 3.13974 -3.13956 0.00350 0.00207 -3.13806 -0.00001 -3.14156 3.14156 0.00001 -0.00040 -3.14093 3.13970 -0.00082 -3.14039 0.00170 0.00117 -3.13994 3.14064 -0.00149 -0.00205 3.13900 0.00004 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00003 0.00008 0.00006 0.00009 0.00008 -0.00004 -0.00012 -0.00005 -0.00013 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00006 0.00005 -0.00004 0.00005 -0.00005 -0.00002 0.00008 -0.00003 0.00007 0.00007 0.00001 -0.00001 0.00006 0.00008 0.00006 0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00009 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00008 -0.00004 -0.00004 0.00004 -0.00006 -0.00007 0.00006 -0.00003 0.00005 0.00006 -0.00004 0.00008 -0.00008 0.00006 -0.00007 0.00003 -0.00004 0.00000 0.00006 -0.00002 -0.00003 0.00007 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00009 0.00008 -0.00001 0.00001 0.00004 0.00006 -0.00005 -0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00006 0.00000 0.00001 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0.00007 -0.00003 0.00009 2.40006 2.66052 2.76484 2.81927 2.82265 2.81542 2.77925 2.64295 1.93088 2.65498 2.69304 1.93120 2.95802 2.98772 2.08380 2.94859 2.08433 2.09072 2.09085 2.08238 2.08453 2.09291 2.90874 2.12204 2.09100 2.08526 2.08843 2.08990 2.69029 2.67854 2.65332 2.07526 2.67042 2.06242 2.67711 2.06747 2.67432 2.06796 2.09371 2.09372 2.07892 2.04391 1.79267 1.99987 1.98560 2.12362 2.05454 2.10501 2.23050 2.04945 2.00318 1.96677 1.99406 1.82849 1.81127 1.94790 1.91847 1.81544 1.95323 1.91773 1.97133 1.93180 1.87472 1.87965 1.89533 1.95283 1.90027 1.95257 1.88201 1.85260 1.93549 1.88987 1.98268 1.91719 1.88430 1.95618 1.97706 1.86668 1.90436 1.90109 1.85403 1.91795 1.95146 1.93014 1.88248 1.89974 1.88054 2.13708 2.16667 1.97943 2.04799 2.15932 2.07587 2.11056 2.09389 2.07874 2.09633 2.07862 2.10824 2.09378 2.11502 2.07439 2.10381 2.06735 2.11202 2.01457 2.18259 2.08603 1.94462 1.94445 1.83646 1.90941 1.91372 1.91391 3.13846 -0.00353 1.07363 -1.06412 -3.13691 0.60142 -1.45375 2.75416 -1.56079 2.66723 0.59195 -0.70422 -2.86535 1.35348 1.46743 -0.69371 -2.75807 -1.30601 0.85815 2.89480 2.92175 -1.19728 0.83937 -2.25464 1.96681 -0.13357 0.89432 -1.16742 3.01538 -0.01148 3.12722 3.12254 -0.02194 -0.00855 3.13599 3.12176 -0.01688 3.13663 -0.00498 0.00606 -3.13555 -2.32125 1.82830 -0.25279 -0.15499 -2.28862 1.91347 1.91013 -0.22350 -2.30460 1.87806 -2.35315 -0.27484 -0.27037 1.78161 -2.42327 -2.35570 -0.30372 1.77459 0.53414 2.66551 -1.50531 2.65577 -1.49605 0.61632 -1.52463 0.60673 2.71910 -0.98954 1.10030 -3.08729 3.08943 -1.10392 0.99168 1.07251 -3.12084 -1.02524 3.13979 -0.00177 -0.00179 3.13984 -3.13955 0.00339 0.00202 -3.13822 -0.00006 -3.14158 3.14150 -0.00002 -0.00044 -3.14098 3.13978 -0.00077 -3.14030 0.00166 0.00122 -3.14000 3.14058 -0.00142 -0.00208 3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.003656 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222472e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 19 19 19 12 18 19 8 9 10 6 12 29 12 13 33 7 8 20 9 21 22 23 24 25 26 11 27 28 30 31 32 14 15 16 34 17 35 18 36 18 37 38 39 40 1.27 1.4079 1.4631 1.4919 1.4936 1.4898 1.4707 1.3986 1.0218 1.405 1.4251 1.0219 1.5653 1.5811 1.1027 1.5603 1.103 1.1064 1.1064 1.1019 1.1031 1.1075 1.5392 1.1229 1.1065 1.1035 1.1052 1.1059 1.4236 1.4174 1.4041 1.0982 1.4131 1.0914 1.4167 1.0941 1.4152 1.0943 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 8 8 9 6 6 12 12 12 13 4 4 4 7 7 8 6 6 6 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 3 3 3 11 11 27 10 10 10 30 30 31 1 1 4 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 2 2 2 38 38 39 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 10 10 12 29 29 13 33 33 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 30 31 32 31 32 32 4 5 5 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 38 39 40 39 40 40 117.1098 102.7063 114.5843 113.7702 121.6731 117.7166 120.609 127.794 117.427 114.776 112.685 114.255 104.7686 103.7745 111.6081 109.917 104.0134 111.9139 109.8731 112.9535 110.6806 107.4179 107.694 108.5964 111.8891 108.874 111.8754 107.8331 106.142 110.897 108.2821 113.5991 109.8474 107.964 112.0801 113.2774 106.9582 109.1072 108.9251 106.2279 109.8883 111.8067 110.5917 107.8591 108.8492 107.7474 122.4491 124.1408 113.4098 117.3414 123.7198 118.9389 120.926 119.9709 119.1032 120.1104 119.0971 120.7924 119.965 121.1816 118.8535 120.5399 118.4499 121.0101 115.4262 125.0541 119.5197 111.4182 111.4091 105.2207 109.4015 109.6485 109.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 18 18 18 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 29 29 29 6 6 29 29 13 13 33 33 12 12 33 33 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 5 5 15 15 5 5 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 38 39 40 6 23 24 6 23 24 7 25 26 7 25 26 11 27 28 11 27 28 7 8 20 7 8 20 1 5 1 5 1 4 1 4 14 15 14 15 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 30 31 32 30 31 32 30 31 32 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 2 17 2 17 2 16 2 179.818 -0.2118 61.521 -60.9635 -179.7249 34.4763 -83.2726 157.8194 -89.4092 152.842 33.934 -40.3732 -164.1952 77.5222 84.0509 -39.7711 -158.0536 -74.8373 49.1533 165.8478 167.4006 -68.6088 48.0858 -129.1939 112.6814 -7.6624 51.2307 -66.894 172.7622 -0.6785 179.1542 178.8848 -1.2825 -0.4976 179.673 178.8321 -0.9973 179.6783 -0.3196 0.3337 -179.6643 -133.0085 104.7392 -14.5024 -8.8903 -131.1427 109.6157 109.4273 -12.825 -132.0666 107.5973 -134.8334 -15.7543 -15.495 102.0742 -138.8466 -134.9743 -17.405 101.6741 30.6263 152.744 -86.2243 152.1893 -85.693 35.3387 -87.324 34.7937 155.8254 -56.7031 63.0332 -176.8976 177.0085 -63.2553 56.8139 61.4501 -178.8137 -58.7444 179.8945 -0.104 -0.1074 179.8941 -179.8835 0.2003 0.1186 -179.7976 -0.0005 -179.998 179.998 0.0005 -0.0232 -179.9619 179.8915 -0.0472 -179.9308 0.0972 0.0668 -179.9052 179.9452 -0.0857 -0.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.501955 0.000000 5.253000 11.252492 0.000000 2.306742 7.867958 3.388860 0.000000 2.331783 5.585644 5.716519 2.376528 0.000000 2.791377 9.036638 2.478590 1.486763 3.744794 0.000000 3.632954 9.707535 2.471985 2.525409 4.511730 1.548461 0.000000 4.154426 10.230062 1.496593 2.483427 4.826529 1.554747 2.467035 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6.228246 7.903949 7.569117 8.320645 10.368275 2.855467 4.265514 3.809613 1.784723 0.000000 6.236012 12.309765 2.150145 4.413443 6.681405 3.424438 2.242665 3.312602 1.103080 2.636140 4.046056 5.732730 8.080230 8.975601 8.784936 10.348414 10.189708 10.905733 13.064851 4.169794 2.795378 2.469728 3.796276 4.171991 0.000000 5.563000 12.078569 2.120242 4.302426 6.620189 2.923085 2.198796 2.695921 1.107520 3.403813 4.574127 5.414092 7.934374 9.038750 8.373185 10.344985 9.775008 10.683236 12.657122 3.262054 2.447634 3.088581 2.661224 3.761250 1.788006 0.000000 5.341027 10.450599 2.191541 3.062058 4.879941 3.049804 2.996811 2.756478 2.886770 1.122946 2.182175 4.392782 6.277594 6.898731 7.276502 8.295323 8.617249 9.073305 11.395868 4.147423 4.082757 2.649719 3.816000 2.761583 3.048092 3.924681 0.000000 6.727801 12.204323 2.098949 4.554088 6.587012 4.050131 3.526113 3.415516 2.624140 1.106512 2.167591 5.938267 8.000797 8.669115 8.928843 10.067982 10.298393 10.818237 13.113435 5.068145 4.493473 3.370282 4.202406 3.703434 2.286118 3.518732 1.783218 0.000000 3.250853 8.159638 3.477878 1.021776 2.510862 2.145886 2.787191 2.934117 3.762423 3.315396 4.166138 2.110772 3.932464 4.698373 4.915862 6.088218 6.261634 6.764634 9.062367 2.971252 3.592451 2.432409 3.921150 2.862699 4.337513 4.621667 2.435284 4.097578 0.000000 7.222739 12.572735 2.744767 5.404727 7.247034 4.900142 5.083745 3.564702 4.071529 2.177741 1.103471 6.583632 8.547383 9.243844 9.355210 10.566627 10.669873 11.227705 13.408526 5.753420 6.092506 5.262350 4.029192 3.337392 4.213839 4.587530 3.100034 2.510579 5.111904 0.000000 5.958255 10.884108 2.823681 4.240968 5.752816 4.125484 4.757170 2.936237 4.265437 2.203289 1.105153 5.243447 6.970849 7.620325 7.799541 8.903707 9.062470 9.564312 11.737173 4.970331 5.821842 4.865075 3.612644 2.227903 4.697071 4.919308 2.563005 3.102552 3.930145 1.785217 0.000000 7.225852 11.865966 3.467465 5.167829 6.664754 5.127108 5.293846 4.164325 4.665981 2.188551 1.105922 6.328294 7.933945 8.385878 8.950760 9.709225 10.206234 10.554424 12.852955 6.131976 6.384255 5.111507 4.966855 3.736443 4.683320 5.486559 2.503151 2.504721 4.568960 1.797012 1.785928 0.000000 3.245678 6.110727 5.607615 2.460402 1.021945 3.930899 4.752515 4.817406 5.911558 5.360795 5.914577 2.083517 2.072671 2.529762 3.377797 3.931567 4.525348 4.752059 7.147458 4.337614 5.303011 4.337684 5.657435 4.480052 6.493392 6.698700 4.401692 6.157456 2.191490 6.931340 5.449107 6.126982 0.000000 4.911478 4.550159 7.849242 4.734404 2.645560 6.200037 7.000609 7.046606 8.188382 7.458389 7.824186 4.048686 2.189704 1.098181 3.445191 2.162724 3.913446 3.432566 5.850786 6.494197 7.470249 6.499544 7.848278 6.581160 8.715651 8.987976 6.451206 8.219496 4.447813 8.879291 7.288391 7.845995 2.292191 0.000000 2.187103 4.680266 7.310488 4.166727 2.749053 5.001601 6.193616 5.992876 7.444851 7.762228 8.302058 2.776357 2.169037 3.433914 1.091385 3.922669 2.183373 3.448373 4.967767 4.499335 6.259414 6.365327 6.220072 5.817484 8.351720 7.747202 7.138846 8.688044 4.834184 9.073835 7.607432 8.875469 3.749483 4.344612 0.000000 6.431698 2.568282 10.179454 6.927595 4.613975 8.341875 9.243416 9.223649 10.504668 9.889678 10.178811 5.940067 3.457675 2.181533 3.925269 1.094061 3.431422 2.167907 4.027355 8.421448 9.582092 8.825810 9.894579 8.724277 11.101111 11.216993 8.916506 10.693088 6.821044 11.206668 9.537188 10.215270 4.630262 2.504777 5.016640 0.000000 4.680035 2.795835 9.757733 6.540330 4.662230 7.481576 8.636148 8.433532 9.923758 10.108853 10.538914 5.144766 3.433287 3.909446 2.160517 3.446466 1.094312 2.189975 2.589176 6.986622 8.659435 8.715672 8.647565 8.151291 10.805692 10.237422 9.414279 11.045487 7.067186 11.349673 9.771599 11.014464 5.488598 5.007620 2.493282 4.344773 0.000000 6.913614 2.133565 11.964186 8.624551 6.558189 9.655633 10.682219 10.699621 12.056049 12.219177 12.677762 7.258199 5.194532 5.121969 4.226749 4.093341 2.877914 2.774530 1.107944 9.198318 10.641799 10.638840 10.971902 10.420578 12.871701 12.414761 11.431744 13.109920 9.038445 13.547197 11.936432 13.059857 7.221251 6.122822 4.759450 4.525083 2.382091 0.000000 6.910491 2.133454 11.798242 8.613954 6.549330 9.649177 10.861897 10.465556 12.104781 12.022462 12.269436 7.250380 5.186887 5.115601 4.220070 4.088789 2.872833 2.770415 1.107946 9.224791 10.964832 10.882815 10.696005 10.030815 12.978908 12.463204 11.299317 12.993669 9.021818 13.099741 11.419287 12.643805 7.213657 6.116596 4.753666 4.522167 2.380076 1.808488 0.000000 8.217536 2.048426 13.074527 9.755537 7.548033 10.891667 11.982265 11.817803 13.308254 13.192689 13.497673 8.421833 6.126027 5.718224 5.372754 4.436165 3.964804 3.329672 1.100114 10.532189 12.055788 11.876328 12.142802 11.402782 14.109597 13.737733 12.375293 14.109770 10.057942 14.394412 12.701809 13.781775 8.080986 6.598571 6.065051 4.500876 3.682811 1.804847 1.804962 0.000000 1.1355620 0.1121014 0.1072061 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 9890 LenP2D= 31245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.268580108414 -859.251711875519 0.016868232896 -859.515882780804 -0.264170905285 -859.554546119921 -0.038663339117 -859.645393336806 -0.090847216885 -859.648051873724 -0.002658536917 -859.648465510349 -0.000413636625 -859.648519822435 -0.000054312086 -859.648522671280 -0.000002848845 -859.648511211076 0.000011460204 -859.648511404599 -0.000000193523 -859.648511517912 -0.000000113313 -859.648511644235 -0.000000126323 -859.648511657234 -0.000000012998 -859.648511657804 -0.000000000570 -859.648511657893 -0.000000000089 -859.648511657895 -0.000000000002 -859.648511658 17 8.559794514905e+02 -4.758269909441e+03 1.665537550543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12022557e-01 -5.14767437e-01 -7.14171362e-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 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1 0.015344451 0.009148111 0.061756703 0.011054296 -0.000153478 -0.004986265 0.006063197 -0.011650713 -0.014463475 0.009520299 -0.000610668 0.014663748 0.001552706 0.004870264 0.008851945 0.009654681 0.009283589 -0.003632550 0.002181825 -0.007693640 0.008128452 -0.012390646 0.007852908 0.012195328 -0.014830912 0.005009284 0.010729157 -0.011223364 0.001652360 0.007185267 -0.002837512 0.001125477 -0.002495700 -0.021073610 -0.008815231 -0.066143904 -0.019356824 -0.002708566 -0.005256004 -0.004189736 -0.000234830 -0.000480050 -0.007715217 -0.000032412 0.014475054 -0.000798507 0.000106423 0.000162444 0.004648311 0.000420039 0.000893216 0.003119030 -0.000540384 -0.011663211 0.007710013 -0.000545017 -0.011616804 -0.000250041 -0.004913872 -0.013478929 -0.000497166 -0.000014098 0.000894148 0.002660918 0.001628066 -0.003354533 0.003225222 -0.001065439 -0.000797654 0.000016298 -0.003623214 0.001593467 -0.001611517 0.002503074 -0.002726305 0.003110743 -0.002296548 -0.000270374 0.006018874 -0.002584883 -0.003255566 0.003399464 0.003612756 0.001106553 -0.000062327 -0.001143703 -0.006518674 -0.002661071 -0.001207178 0.002893545 0.004592774 0.003942745 -0.001091908 -0.000035442 -0.001829018 -0.007382928 -0.002371170 -0.000278017 -0.000590666 -0.003886087 -0.000338499 -0.004938578 0.001522242 -0.000219460 -0.005970604 0.003034098 0.000014665 -0.001845119 0.002485347 0.000242295 0.004557496 0.000259436 -0.004995247 0.008121268 0.000159597 0.005719629 0.007580667 0.004457326 0.000362431 0.007171344 0.066143904 0.010476552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.662813798612 -859.662823334021 -0.000009535408 -859.662823273357 0.000000060663 -859.662823367185 -0.000000093827 -859.662823378310 -0.000000011125 -859.662823379519 -0.000000001209 -859.662823379527 -0.000000000009 -859.662823379538 -0.000000000010 -859.662823380 8 8.554209697902e+02 -4.736258508015e+03 1.654783643756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13249 0.85924 0.96941 0.85835 1.28170 1.07529 1.03245 0.44190 0.39699 0.25716 1.13233 0.85937 0.94491 0.90194 1.00238 1.28694 1.13947 0.21867 0.45468 0.32840 1.15949 0.83077 0.84140 0.73775 1.08257 1.00558 0.89893 0.25764 0.19188 0.03502 1.15913 0.83120 0.81854 0.71847 0.94988 1.18808 0.97997 0.12910 0.48273 0.19344 1.15908 0.83120 0.81656 0.74534 0.96404 1.17568 0.99206 0.16895 0.46090 0.18199 1.17439 0.81410 0.73317 0.55877 0.83302 0.86499 0.88250 0.01586 0.04077 0.12559 1.17432 0.81421 0.72656 0.61869 0.84998 0.87892 0.92557 0.07399 0.14874 0.28692 1.17436 0.81412 0.73274 0.66180 0.80878 0.88699 0.92909 0.10211 0.12141 0.24198 1.17437 0.81417 0.73485 0.62557 0.89419 0.82698 0.90066 0.14189 0.12267 0.20234 1.17438 0.81423 0.73550 0.60101 0.92893 0.89762 0.78776 0.18613 0.12848 0.04033 1.17426 0.81434 0.72661 0.68034 0.92556 0.87808 0.90209 0.24264 0.14614 0.18554 1.17447 0.81442 0.79114 0.11832 0.85240 0.79406 0.85003 0.10248 0.14459 0.07571 1.17437 0.81413 0.76282 0.30838 0.80144 0.83686 0.93828 -0.09609 0.15503 -0.17134 1.17434 0.81412 0.74603 0.54689 0.91883 0.81132 0.89728 0.13951 0.25976 0.12966 1.17434 0.81405 0.74870 0.57140 0.91769 0.78390 0.92380 0.04099 0.21946 0.15200 1.17435 0.81413 0.74993 0.53706 0.91763 0.79919 0.91000 0.05558 0.22850 0.14710 1.17432 0.81410 0.74570 0.53915 0.91832 0.81108 0.90540 0.03608 0.27328 0.12410 1.17445 0.81406 0.77389 0.31353 0.75583 0.83556 0.94262 -0.02836 0.16872 -0.06516 1.17435 0.81432 0.74795 0.68595 0.89416 0.93470 0.80609 0.18828 0.17546 0.11687 0.51117 0.21485 0.51335 0.24720 0.51452 0.26693 0.51547 0.24516 0.51460 0.26398 0.51649 0.25703 0.51625 0.26125 0.51581 0.32969 0.51667 0.27077 0.49934 0.22560 0.50845 0.25750 0.51202 0.27503 0.50960 0.28557 0.50064 0.21632 0.51614 0.26955 0.50494 0.18904 0.51199 0.24008 0.51556 0.24589 0.51180 0.26828 0.51177 0.26823 0.51334 0.24479 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 32 33 34 35 36 37 38 39 40 O O N N N C C 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 H H H H H H H H -0.304990 -0.269100 -0.041028 -0.450530 -0.495798 -0.043158 -0.497906 -0.473385 -0.437682 -0.294356 -0.675598 0.282366 0.476118 -0.437748 -0.346315 -0.333452 -0.341527 0.314853 -0.538118 0.273979 0.239457 0.218555 0.239372 0.221416 0.226482 0.222508 0.154493 0.212558 0.275058 0.234055 0.212950 0.204831 0.283046 0.214306 0.306021 0.247921 0.238553 0.219921 0.220001 0.241870 0.00000 -4.92960740e-01 -6.00687946e-01 -8.34291063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2530 -1.5268 -2.1206 2.8979 -104.9426 -116.1589 -110.2007 11.4643 11.7978 2.9702 5.4915 -5.7248 0.2333 11.4643 11.7978 2.9702 184.7869 -33.8246 -9.8688 15.1086 -15.1874 64.4263 15.3907 -19.7607 2.5970 15.3661 -11142.4773 -504.8516 -980.9132 421.1355 574.6778 -54.1575 47.5924 22.3487 62.3637 -2038.3484 -2006.7830 -251.5962 62.3332 28.5658 -28.9505 0 -859.6628234 5.698E-9 1.33E-5 4.0827621,-4.2562465,0.1734844,8.5234155,8.7713863,2.2082347 C01 [X(C14H21N3O2)] -0.4929607 -0.6006879 -0.8342911 @ 0.000003227 -0.000002987 0.000043568 0.000003763 0.000014873 -0.000007228 -0.000013169 0.000021933 0.000028525 0.000004476 0.000000595 0.000016102 0.000007305 0.000000341 0.000023380 -0.000029378 0.000002738 0.000003458 -0.000004436 0.000005110 -0.000014769 0.000025962 -0.000003128 0.000004832 0.000010394 -0.000050112 0.000004686 0.000013415 -0.000000043 -0.000041169 -0.000000142 0.000004082 0.000027057 -0.000004279 -0.000004793 -0.000074451 -0.000005029 -0.000005386 -0.000008834 -0.000002568 0.000016678 -0.000006415 0.000001755 -0.000004226 0.000001428 0.000005127 0.000010552 -0.000008108 0.000005837 0.000002648 -0.000002020 -0.000004625 -0.000003853 0.000001715 -0.000005240 -0.000002962 -0.000003526 0.000007681 -0.000017448 0.000000154 0.000003133 -0.000014766 -0.000007163 0.000000210 -0.000011514 -0.000002490 -0.000003109 -0.000010317 0.000004218 0.000004182 0.000003074 0.000008582 -0.000001059 -0.000006129 -0.000006267 -0.000000347 -0.000014502 -0.000001317 -0.000011501 0.000004553 0.000005702 0.000000610 0.000004393 0.000006267 0.000003997 -0.000002488 -0.000003080 -0.000004103 0.000009964 0.000010645 -0.000005053 0.000009063 0.000010857 -0.000004646 0.000011875 0.000006216 -0.000001277 0.000011337 -0.000008982 -0.000001465 0.000014327 -0.000007766 -0.000001530 -0.000005812 -0.000000207 -0.000001627 0.000015393 -0.000006476 0.000004619 -0.000004189 0.000003310 -0.000000192 -0.000002806 -0.000004207 -0.000001796 0.000001108 0.000005194 0.000000879 0.000002826 -0.000001422 242.1686999999999 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000205684 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25262.inp" -scrdir="/scratch/" chk=000205684-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 000205684 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 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 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 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| 0.000413 0.000078 0.093938 0.027390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.086387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.3911052172 232 540 232 71 71 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 40 40 40 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 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.688277 0.000000 5.215936 11.300260 0.000000 2.339891 7.953904 3.454405 0.000000 2.364265 5.669124 5.716590 2.343376 0.000000 2.857947 9.187775 2.481789 1.470703 3.728776 0.000000 4.110711 10.241288 2.441625 2.527614 4.738824 1.565307 0.000000 3.920701 10.120097 1.491860 2.563835 4.714176 1.581083 2.475591 0.000000 5.289636 11.559348 1.493643 3.638324 5.969497 2.463269 1.560340 2.331708 0.000000 5.833320 11.312894 1.489822 3.712979 5.726280 3.283566 3.173699 2.508897 2.498882 0.000000 6.526612 11.633964 2.512547 4.578835 6.302727 4.314213 4.573075 3.177085 3.852272 1.539246 0.000000 1.270019 6.684116 4.729519 1.398592 1.404974 2.505809 3.682968 3.600911 4.898361 5.054635 5.759570 0.000000 2.992041 4.248089 7.093176 3.719901 1.425108 5.026769 6.071886 6.001439 7.343959 7.123426 7.606459 2.541441 0.000000 4.394910 3.688002 8.039446 4.749216 2.433384 6.160451 7.090821 7.072547 8.342389 7.841922 8.234407 3.779323 1.423643 0.000000 2.911145 3.777514 7.754423 4.447204 2.506531 5.519893 6.661390 6.508999 7.946823 8.012448 8.499562 3.073736 1.417416 2.447172 0.000000 5.389968 2.387836 9.392432 6.076104 3.733828 7.447308 8.411026 8.362370 9.690861 9.226911 9.568448 4.991137 2.460242 1.404078 2.831324 0.000000 4.269818 2.504714 9.155507 5.847175 3.782727 6.931793 8.057807 7.896802 9.358548 9.377903 9.802929 4.483337 2.452686 2.815303 1.413128 2.446507 0.000000 5.345483 1.407882 9.899247 6.546027 4.266696 7.787361 8.844726 8.731876 10.153512 9.927461 10.290565 5.282169 2.843323 2.442417 2.456032 1.416670 1.415191 0.000000 7.126516 1.463096 12.026535 8.717000 6.553120 9.822735 10.927304 10.757022 12.247155 12.190921 12.526492 7.367618 5.142465 4.890685 4.303736 3.723359 2.891011 2.449517 0.000000 2.320537 8.958890 3.314609 2.050786 3.878984 1.102698 2.222025 2.214409 3.145509 4.312703 5.259316 2.493799 4.989828 6.268637 5.197913 7.448991 6.578148 7.588731 9.442590 0.000000 4.241119 10.401999 3.384587 3.172944 5.160552 2.226080 1.102975 3.318349 2.234626 4.240901 5.647165 4.052589 6.379324 7.461477 6.811922 8.713309 8.169380 9.033735 10.995419 2.393983 0.000000 4.453186 10.051680 2.930995 2.546210 4.529955 2.202644 1.106367 3.144193 2.208626 3.140405 4.596920 3.754170 5.885719 6.731004 6.665195 8.081272 8.031801 8.664508 10.856418 3.012253 1.780777 0.000000 4.156056 10.559197 2.121937 3.367676 5.399168 2.203590 3.068747 1.106433 2.754575 3.396625 3.901331 4.162856 6.579501 7.754982 6.879257 8.976226 8.236849 9.196071 11.065902 2.336036 3.655868 3.951194 0.000000 3.957704 9.685683 2.160022 2.634879 4.428897 2.238840 3.359810 1.101945 3.302431 2.635381 2.817064 3.517191 5.656739 6.636675 6.228246 7.903949 7.569117 8.320645 10.368275 2.855467 4.265514 3.809613 1.784724 0.000000 6.236012 12.309766 2.150144 4.413443 6.681405 3.424438 2.242664 3.312601 1.103080 2.636140 4.046056 5.732730 8.080229 8.975601 8.784936 10.348414 10.189708 10.905733 13.064850 4.169794 2.795378 2.469728 3.796276 4.171990 0.000000 5.563000 12.078569 2.120241 4.302426 6.620190 2.923085 2.198796 2.695921 1.107520 3.403814 4.574127 5.414093 7.934374 9.038750 8.373186 10.344985 9.775008 10.683236 12.657122 3.262054 2.447634 3.088581 2.661225 3.761250 1.788006 0.000000 5.341027 10.450599 2.191542 3.062058 4.879942 3.049805 2.996811 2.756479 2.886770 1.122947 2.182175 4.392782 6.277594 6.898730 7.276501 8.295323 8.617249 9.073305 11.395868 4.147424 4.082757 2.649719 3.816001 2.761584 3.048093 3.924682 0.000000 6.727801 12.204323 2.098950 4.554088 6.587012 4.050132 3.526113 3.415516 2.624140 1.106513 2.167592 5.938267 8.000796 8.669114 8.928842 10.067981 10.298392 10.818237 13.113434 5.068145 4.493473 3.370282 4.202406 3.703434 2.286118 3.518732 1.783217 0.000000 3.250853 8.159638 3.477879 1.021776 2.510862 2.145886 2.787191 2.934117 3.762422 3.315396 4.166138 2.110773 3.932463 4.698373 4.915862 6.088218 6.261634 6.764635 9.062367 2.971252 3.592450 2.432408 3.921151 2.862699 4.337513 4.621667 2.435284 4.097577 0.000000 7.222738 12.572734 2.744767 5.404726 7.247034 4.900142 5.083744 3.564702 4.071529 2.177741 1.103471 6.583632 8.547382 9.243843 9.355209 10.566627 10.669872 11.227705 13.408525 5.753420 6.092505 5.262350 4.029192 3.337391 4.213839 4.587529 3.100034 2.510579 5.111903 0.000000 5.958255 10.884108 2.823681 4.240968 5.752817 4.125484 4.757169 2.936237 4.265436 2.203288 1.105153 5.243447 6.970848 7.620325 7.799540 8.903707 9.062469 9.564312 11.737173 4.970331 5.821842 4.865075 3.612644 2.227902 4.697070 4.919308 2.563005 3.102552 3.930145 1.785217 0.000000 7.225852 11.865966 3.467465 5.167829 6.664755 5.127109 5.293846 4.164325 4.665980 2.188550 1.105922 6.328295 7.933944 8.385877 8.950760 9.709225 10.206233 10.554424 12.852954 6.131976 6.384255 5.111507 4.966855 3.736443 4.683320 5.486559 2.503150 2.504721 4.568960 1.797011 1.785928 0.000000 3.245678 6.110727 5.607615 2.460402 1.021946 3.930899 4.752515 4.817405 5.911558 5.360795 5.914577 2.083517 2.072670 2.529761 3.377796 3.931567 4.525348 4.752059 7.147457 4.337615 5.303011 4.337683 5.657435 4.480052 6.493392 6.698700 4.401692 6.157456 2.191490 6.931340 5.449107 6.126982 0.000000 4.911477 4.550158 7.849242 4.734404 2.645559 6.200036 7.000608 7.046606 8.188381 7.458389 7.824186 4.048685 2.189703 1.098180 3.445190 2.162723 3.913446 3.432565 5.850785 6.494196 7.470249 6.499543 7.848278 6.581160 8.715651 8.987976 6.451206 8.219495 4.447813 8.879291 7.288391 7.845996 2.292190 0.000000 2.187104 4.680267 7.310488 4.166727 2.749053 5.001601 6.193616 5.992876 7.444851 7.762228 8.302058 2.776357 2.169038 3.433914 1.091386 3.922669 2.183373 3.448374 4.967766 4.499336 6.259414 6.365326 6.220072 5.817485 8.351720 7.747203 7.138847 8.688044 4.834184 9.073834 7.607432 8.875469 3.749483 4.344612 0.000000 6.431697 2.568282 10.179454 6.927595 4.613974 8.341875 9.243416 9.223649 10.504668 9.889678 10.178811 5.940067 3.457675 2.181534 3.925269 1.094061 3.431422 2.167907 4.027354 8.421448 9.582092 8.825810 9.894579 8.724277 11.101112 11.216993 8.916505 10.693087 6.821044 11.206668 9.537188 10.215270 4.630262 2.504777 5.016640 0.000000 4.680034 2.795836 9.757733 6.540330 4.662229 7.481576 8.636148 8.433532 9.923757 10.108853 10.538913 5.144765 3.433288 3.909447 2.160517 3.446466 1.094313 2.189976 2.589176 6.986622 8.659434 8.715671 8.647565 8.151291 10.805692 10.237422 9.414279 11.045486 7.067186 11.349672 9.771598 11.014463 5.488598 5.007620 2.493281 4.344773 0.000000 6.913614 2.133564 11.964186 8.624550 6.558188 9.655632 10.682219 10.699620 12.056049 12.219176 12.677761 7.258198 5.194532 5.121968 4.226748 4.093341 2.877914 2.774529 1.107944 9.198318 10.641798 10.638840 10.971902 10.420578 12.871701 12.414761 11.431744 13.109919 9.038445 13.547196 11.936431 13.059856 7.221250 6.122822 4.759450 4.525083 2.382091 0.000000 6.910491 2.133455 11.798243 8.613954 6.549329 9.649176 10.861897 10.465556 12.104781 12.022462 12.269436 7.250380 5.186887 5.115602 4.220071 4.088789 2.872834 2.770416 1.107947 9.224791 10.964832 10.882815 10.696005 10.030815 12.978908 12.463205 11.299317 12.993668 9.021819 13.099741 11.419287 12.643806 7.213657 6.116596 4.753666 4.522168 2.380077 1.808488 0.000000 8.217536 2.048426 13.074527 9.755537 7.548033 10.891667 11.982265 11.817803 13.308254 13.192689 13.497673 8.421832 6.126027 5.718224 5.372754 4.436165 3.964805 3.329672 1.100114 10.532189 12.055788 11.876328 12.142803 11.402782 14.109597 13.737733 12.375293 14.109770 10.057942 14.394411 12.701809 13.781775 8.080986 6.598571 6.065051 4.500876 3.682812 1.804847 1.804962 0.000000 C14H21N3O2 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 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,19,10,14,15,16,17,7,9,8,13,6,18,12,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,18.1/rA:40O1ONNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s3;s10;s1s4s5;s5;s13;s13;s14;s15;s2s16s17;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1355620 0.1121014 0.1072061 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= 12246 NPrTT= 61887 LenC2= 9890 LenP2D= 31245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.287383173971 -859.206777270864 0.080605903107 -859.510365198694 -0.303587927830 -859.575610043577 -0.065244844883 -859.657277258222 -0.081667214645 -859.662138499890 -0.004861241668 -859.662650492725 -0.000511992836 -859.662709661425 -0.000059168699 -859.662713123256 -0.000003461831 -859.662828541626 -0.000115418371 -859.662828912596 -0.000000370970 -859.662828964659 -0.000000052062 -859.662829210520 -0.000000245861 -859.662829228710 -0.000000018190 -859.662829229437 -0.000000000727 -859.662829229602 -0.000000000165 -859.662829229616 -0.000000000014 -859.662829230 17 8.554210263688e+02 -4.736258721837e+03 1.654783761022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606291. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.52D+02 1.16D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.49D+02 2.49D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.94D-01 7.10D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.96D-04 2.01D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.15D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.58D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.16D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.446 1.941 162.344 9.902 -16.982 123.318 424.209 8.716 309.676 19.142 -65.065 209.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.800S 2017-11-15T17:56:05.000+01:00 -18.78438 -18.72549 -14.03636 -14.02260 -13.98880 -10.02580 -9.95417 -9.94630 -9.94511 -9.93709 -9.92605 -9.92016 -9.91544 -9.90708 -9.90077 -9.90032 -9.89936 -9.89396 -9.88569 -0.95914 -0.95566 -0.86272 -0.85409 -0.82980 -0.76480 -0.71035 -0.68205 -0.67576 -0.65827 -0.65367 -0.62668 -0.58334 -0.56808 -0.55138 -0.53955 -0.52381 -0.51102 -0.50395 -0.48065 -0.46436 -0.44736 -0.42907 -0.41628 -0.41281 -0.40601 -0.40388 -0.39705 -0.38862 -0.38011 -0.37324 -0.36405 -0.35361 -0.35307 -0.34584 -0.33840 -0.33689 -0.32606 -0.32018 -0.31399 -0.31160 -0.30380 -0.30308 -0.29030 -0.28834 -0.27421 -0.23516 -0.22258 -0.21583 -0.20899 -0.17083 -0.16105 -0.03357 -0.02328 0.02342 0.02443 0.04950 0.05934 0.08007 0.09142 0.09383 0.09714 0.09924 0.10227 0.11073 0.11250 0.11578 0.11806 0.12670 0.14017 0.14623 0.15546 0.15971 0.16268 0.16695 0.17113 0.17342 0.17382 0.18004 0.18448 0.18899 0.19596 0.19899 0.20608 0.20904 0.22162 0.22850 0.23509 0.23624 0.24624 0.25313 0.26137 0.26394 0.27164 0.27597 0.28205 0.29268 0.29637 0.29798 0.30611 0.30714 0.31016 0.32207 0.32295 0.33295 0.33922 0.34298 0.35655 0.36329 0.36890 0.37366 0.37609 0.38043 0.38513 0.39863 0.40244 0.41344 0.41646 0.42401 0.42960 0.43224 0.43376 0.43560 0.44151 0.44518 0.45658 0.46953 0.48381 0.49110 0.49707 0.50869 0.51653 0.54484 0.55752 0.59216 0.60052 0.62416 0.62550 0.63774 0.64685 0.66147 0.66342 0.69312 0.71652 0.75675 0.78420 0.78627 0.78970 0.79269 0.81249 0.82167 0.83646 0.85708 0.88226 0.88787 0.89373 0.91682 0.93100 0.94368 0.94614 0.95175 0.95410 0.96964 1.00014 1.02666 1.04377 1.04900 1.04998 1.05753 1.07808 1.08491 1.08932 1.09428 1.09968 1.10426 1.12299 1.13924 1.16591 1.18432 1.18929 1.19636 1.22412 1.22864 1.24804 1.31117 1.35150 1.38254 1.40365 1.44428 1.49173 1.53172 1.60706 1.71375 1.80427 22.28604 22.40386 22.47523 22.51837 22.54803 22.55122 22.58143 22.59339 22.62463 22.63232 22.64478 22.68242 22.71795 22.78494 31.48001 31.51806 31.54799 41.55853 41.56853 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 32 33 34 35 36 37 38 39 40 O O N N N C C 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 H H H H H H H H -0.305072 -0.269105 -0.040825 -0.450377 -0.495777 -0.043855 -0.497637 -0.473503 -0.437748 -0.294210 -0.675710 0.282463 0.476124 -0.437691 -0.346344 -0.333439 -0.341500 0.314835 -0.538087 0.274060 0.239451 0.218540 0.239407 0.221499 0.226470 0.222514 0.154457 0.212508 0.275064 0.234078 0.212978 0.204848 0.283046 0.214297 0.306003 0.247926 0.238544 0.219915 0.219986 0.241869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.305072 -0.269105 -0.040825 -0.175313 -0.212731 0.230204 -0.039646 -0.012597 0.011236 0.072755 -0.023807 0.282463 0.476124 -0.223394 -0.040341 -0.085513 -0.102957 0.314835 0.143684 0.00000 -4.92680269e-01 7.41313841e-01 -7.12328701e-01 2.86446465e+02 1.94134553e+00 1.62344444e+02 9.90207613e+00 -1.69824495e+01 1.23318393e+02 -4.8922 -0.0010 -0.0004 0.0007 4.9604 9.7816 18.2177 18.8732 37.1426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0688 18.0527 36.2041 51.9092 69.3536 77.9645 94.5209 100.4840 140.4231 163.0758 179.6868 213.6717 238.1320 240.1137 263.2915 293.3245 316.9406 331.2089 360.4937 376.7026 403.5477 414.1113 425.4724 437.5893 459.5620 522.6020 533.5732 575.1300 617.4962 628.3316 659.0400 697.6685 712.2402 719.0499 751.0300 775.2625 800.0898 809.8221 813.5808 831.8258 849.9064 872.3842 909.9309 934.6066 944.0722 954.5041 967.8539 968.0773 989.1437 999.5478 1031.1671 1046.1449 1059.8300 1084.1477 1099.2217 1110.6536 1112.4847 1116.2682 1157.6591 1169.1075 1171.4995 1178.0146 1202.7418 1214.1470 1222.7015 1251.7342 1268.1419 1273.4684 1279.8723 1295.9070 1304.9886 1318.0024 1322.4287 1337.2668 1356.4133 1372.7227 1392.1809 1418.1821 1437.0731 1457.4279 1463.3977 1465.7557 1469.1970 1471.1454 1471.9582 1474.0484 1479.2403 1488.7158 1502.6909 1510.5832 1594.2775 1632.1242 1637.1508 2812.7096 2954.8319 2984.9340 2986.4038 2997.6378 3001.6957 3017.7421 3040.3135 3056.0085 3072.9097 3076.5802 3083.5141 3090.4626 3095.9626 3109.2996 3121.4025 3154.3199 3166.8666 3191.9581 3524.2916 3534.3322 3.8258 3.6678 4.5283 4.4990 4.5682 4.4955 2.5941 3.0778 1.8407 3.3837 3.6829 4.4679 1.3364 1.1641 3.8142 2.2569 1.4575 6.0735 2.9648 2.5990 3.1878 3.0655 2.5584 2.7241 3.6533 2.3449 4.4679 1.2207 2.4756 7.0822 4.9555 10.6935 4.1541 3.6711 4.6059 3.2282 1.2326 1.3210 3.7012 1.5852 1.9347 3.4238 2.2802 1.3661 2.3862 3.0717 1.6134 1.6386 7.4252 2.8133 2.9484 2.8731 2.4811 2.1392 1.8111 1.7657 1.2695 1.3969 1.3329 2.0355 1.4904 1.2494 1.4706 1.8919 2.2042 1.3620 2.2032 1.3935 1.1664 1.2407 1.4785 1.4581 1.3601 1.3890 1.3525 4.3584 1.2309 4.1586 1.1762 1.0763 1.1193 1.0503 1.1073 1.1825 1.0533 1.1065 1.3418 1.0818 2.2706 2.5928 6.2664 5.5982 4.5897 1.0712 1.0332 1.0370 1.0655 1.0666 1.0642 1.0866 1.1037 1.0876 1.0973 1.0985 1.1013 1.0996 1.1001 1.0898 1.0990 1.0897 1.0945 1.0946 1.0767 1.0763 0.0004 0.0007 0.0035 0.0071 0.0129 0.0161 0.0137 0.0183 0.0214 0.0530 0.0701 0.1202 0.0446 0.0395 0.1558 0.1144 0.0863 0.3925 0.2270 0.2173 0.3059 0.3097 0.2729 0.3073 0.4546 0.3773 0.7494 0.2379 0.5562 1.6474 1.2681 3.0667 1.2416 1.1183 1.5307 1.1432 0.4649 0.5104 1.4434 0.6463 0.8234 1.5352 1.1123 0.7031 1.2531 1.6488 0.8905 0.9048 4.2803 1.6560 1.8471 1.8526 1.6420 1.4814 1.2893 1.2833 0.9257 1.0256 1.0525 1.6392 1.2052 1.0216 1.2534 1.6432 1.9415 1.2573 2.0876 1.3315 1.1257 1.2276 1.4835 1.4923 1.4014 1.4635 1.4662 4.8389 1.4056 4.9279 1.4312 1.3470 1.4123 1.3294 1.4082 1.5079 1.3445 1.4165 1.7298 1.4126 3.0209 3.4858 9.3841 8.7863 7.2480 4.9929 5.3147 5.4436 5.5988 5.6467 5.6494 5.8302 6.0111 5.9843 6.1048 6.1259 6.1694 6.1876 6.2125 6.2074 6.3090 6.3878 6.4674 6.5710 7.8795 7.9213 0.1204 0.2347 0.2059 11.5332 4.7289 0.3522 2.8521 5.5585 1.4861 0.7725 8.3315 4.0426 0.6390 0.1595 5.6823 1.8245 5.2081 5.7319 6.6992 4.2499 9.1507 0.1014 1.0805 7.4560 1.3888 45.7737 20.4369 139.5147 3.7027 3.2606 16.9148 9.6341 23.9384 0.0347 5.1943 2.7539 6.3038 17.0836 2.2422 89.8774 7.8539 2.5476 3.3188 0.2266 22.9599 6.5703 1.6481 3.4407 32.1047 19.2905 17.0959 36.0701 16.5769 16.6302 4.8826 19.2192 0.6729 13.8076 0.4509 6.0473 42.4314 54.6154 6.9984 539.9545 15.7305 46.5098 5.0357 29.9823 9.2685 14.3309 12.8917 26.0510 9.4795 37.1658 3.1785 111.3571 21.4082 11.6508 31.4590 7.6792 24.3863 12.6951 38.9171 218.0581 11.5295 2.7650 123.8739 8.6289 15.0085 980.7211 20.9959 29.8179 119.5665 142.1703 75.3146 36.9686 47.6897 48.2626 19.4700 23.7513 52.8068 4.3387 19.3553 60.8899 42.2089 25.8165 44.8650 24.7102 29.0519 12.2704 7.0938 8.1510 10.1806 17.1832 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1 -0.02 0.01 0.00 -0.02 0.02 0.06 0.04 0.01 0.06 0.00 -0.05 -0.13 0.00 -0.05 -0.13 -0.01 -0.03 -0.09 -0.07 0.04 -0.05 0.06 -0.04 -0.02 -0.04 0.05 0.03 0.05 0.03 0.12 0.10 -0.02 0.16 -0.01 -0.02 -0.08 -0.01 -0.03 -0.08 0.01 -0.07 -0.15 -0.02 0.03 0.05 0.00 -0.05 -0.10 -0.03 0.05 0.10 -0.01 0.01 0.02 -0.03 0.09 0.19 -0.01 -0.05 -0.14 -0.12 0.05 -0.09 -0.09 0.05 -0.04 0.08 -0.06 -0.04 0.11 -0.07 -0.02 -0.06 0.10 0.08 -0.04 0.05 0.01 0.03 0.04 0.10 0.03 0.07 0.15 0.00 -0.06 -0.15 0.11 -0.03 0.18 0.12 -0.07 0.14 0.11 0.00 0.21 0.01 -0.10 -0.21 0.02 -0.12 -0.25 -0.03 0.06 0.11 0.01 -0.09 -0.16 -0.04 0.10 0.20 -0.01 0.04 0.28 -0.07 0.19 0.19 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