Gaussian 09 GINC-KIMIK2030 CBGUSER 000126724 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7558.inp" -scrdir="/scratch/" chk=000126724.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126724 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 16 16 16 17 17 17 10 30 14 16 15 17 5 7 12 6 10 18 9 11 8 19 20 9 21 22 13 23 24 14 25 26 27 28 15 29 15 31 32 33 34 35 36 1.411 0.9726 1.3623 1.4262 1.3617 1.4265 1.488 1.4677 1.468 1.531 1.5409 1.0989 1.4057 1.4058 1.5252 1.0972 1.0987 1.501 1.0971 1.0965 1.4025 1.0942 1.0937 1.3959 1.0876 1.0962 1.0936 1.0961 1.3927 1.0877 1.3908 1.0933 1.0946 1.0947 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 15 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 19 7 7 7 9 9 21 6 6 8 1 1 1 5 5 23 6 6 14 4 4 4 26 26 27 9 9 15 2 2 11 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 16 17 7 12 12 6 10 18 10 18 18 9 11 11 8 19 20 19 20 20 9 21 22 21 22 22 8 13 13 5 23 24 23 24 24 14 25 25 26 27 28 27 28 28 15 29 29 11 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 107.6518 117.0252 117.0478 112.3462 111.7028 109.1046 114.5842 108.09 108.9888 109.5821 106.1194 109.3909 121.0986 120.4313 118.4219 109.7109 110.2547 110.9787 107.7706 110.7043 107.3447 110.6873 110.5709 108.6641 108.9621 110.1164 107.794 119.9412 120.2269 119.8264 107.9693 108.0843 109.0199 112.0648 113.2282 106.3365 120.9921 120.1379 118.8698 110.4051 111.8451 111.9978 105.8678 108.1318 108.3356 120.4265 119.9079 119.6611 119.4099 120.5618 120.0283 119.5309 120.6473 119.8193 108.2621 110.6183 110.5036 108.6439 108.6556 110.0938 110.6032 110.4884 108.2567 110.0999 108.657 108.6728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 16 16 14 14 14 17 17 15 15 15 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 4 4 10 10 18 18 4 4 4 6 6 6 18 18 18 5 5 11 11 5 5 9 9 4 4 4 19 19 19 20 20 20 7 7 21 21 22 22 6 6 8 8 6 6 25 25 9 9 29 29 2 2 11 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 14 14 16 16 16 15 15 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 23 24 11 15 31 32 33 13 14 34 35 36 6 10 18 6 10 18 8 19 20 8 19 20 26 27 28 26 27 28 9 11 9 11 9 11 1 23 24 1 23 24 1 23 24 8 13 8 13 14 25 14 25 9 21 22 9 21 22 9 21 22 6 13 6 13 6 13 15 29 15 29 2 15 2 15 3 14 3 14 3 13 3 13 60.1743 -178.403 -63.2176 89.9999 -90.005 179.6469 60.7109 -61.4698 90.575 -90.006 60.819 -61.349 179.7589 35.8054 158.2973 -82.9008 158.7942 -78.7139 40.088 -63.3845 178.0752 59.2707 172.1781 53.6378 -65.1667 177.8531 60.245 -61.5903 -57.3326 -174.9407 63.224 -3.8929 178.6705 -125.5729 56.9905 116.4174 -61.0192 -65.9747 175.1054 54.8242 59.5275 -59.3924 -179.6736 175.4793 56.5594 -63.7218 -0.1605 178.9877 177.3263 -3.5254 -179.7549 0.4069 2.7409 -177.0974 57.5136 -63.3309 178.5507 177.5792 56.7347 -61.3837 -65.3041 173.8513 55.7329 -26.1201 154.7282 95.6747 -83.477 -146.293 34.5554 2.1503 -178.624 -178.7005 0.5252 179.4598 -0.5353 -0.7 179.305 179.5381 0.1142 0.3106 -179.1133 -0.3327 179.0847 179.6623 -0.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9037 LenP2D= 29640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.87D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00484 0.00787 0.00886 0.00960 0.01253 0.01274 0.01343 0.01474 0.01622 0.01900 0.02080 0.02094 0.02120 0.02172 0.02209 0.02224 0.02621 0.03470 0.03565 0.04485 0.05035 0.05323 0.05618 0.05805 0.05926 0.06221 0.06407 0.07105 0.07463 0.08505 0.08947 0.09038 0.10197 0.10249 0.10721 0.10778 0.11318 0.11383 0.13990 0.14367 0.14864 0.15714 0.15963 0.16000 0.16000 0.16000 0.16002 0.16024 0.16038 0.16110 0.16299 0.17466 0.17652 0.20142 0.20982 0.21548 0.22813 0.23375 0.24067 0.24551 0.24934 0.24990 0.25428 0.28207 0.28380 0.29296 0.30137 0.31334 0.33209 0.33815 0.33896 0.34006 0.34035 0.34078 0.34112 0.34189 0.34277 0.34280 0.34291 0.34334 0.34393 0.34425 0.34441 0.34532 0.34963 0.35085 0.35117 0.35760 0.36129 0.38191 0.41459 0.41526 0.41626 0.44580 0.45777 0.45989 0.48219 0.48810 0.50186 0.52508 0.54009 RFO step: Lambda=-4.43514378D-07. 1 2 3 0.00209939 0.00000208 0.00000000 0.00000147 0.00000035 0.00000035 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 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 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 2.74776 1.91068 2.67629 2.79972 2.67608 2.80105 2.83345 2.80517 2.79623 2.88869 2.97498 2.10944 2.68103 2.67503 2.90451 2.09045 2.11144 2.86945 2.09401 2.08942 2.67280 2.08388 2.10412 2.65932 2.07185 2.08674 2.08519 2.10862 2.66073 2.07056 2.69400 2.08018 2.08812 2.09170 2.08816 2.09097 2.08016 1.78281 1.99815 1.99443 2.02582 1.96086 1.96747 1.98245 1.84770 1.93262 1.94113 1.88058 1.87720 2.14013 2.06363 2.07937 1.91905 1.87350 1.95221 1.92706 1.91470 1.87662 1.91400 1.89887 1.91902 1.93009 1.92794 1.87336 2.07799 2.08440 2.12064 1.90581 1.88780 1.93621 1.92881 1.90980 1.89545 2.11914 2.11276 2.05126 1.91367 1.91960 1.96648 1.88275 1.89091 1.88830 2.11772 2.10631 2.05912 2.06651 2.13325 2.08278 2.06915 2.13185 2.08099 1.84040 1.93750 1.92069 1.93062 1.91807 1.91545 1.93651 1.92018 1.84039 1.91548 1.93095 1.91925 0.54179 2.64164 -1.56443 2.05799 -1.12234 3.10435 1.01289 -1.11114 2.06005 -1.13446 1.02140 -1.10165 3.11272 0.39307 2.52796 -1.72564 2.69298 -1.45532 0.57426 -0.99316 -3.08997 1.13868 2.99320 0.89639 -1.15814 2.97797 0.91040 -1.19782 -0.97653 -3.04409 1.13087 0.15648 -2.99619 -1.92584 1.20468 2.30403 -0.84864 -0.74336 -2.81786 1.37893 1.41768 -0.65682 -2.74321 -2.81013 1.39855 -0.68784 -0.07649 3.08353 3.07628 -0.04689 -3.09939 0.05091 0.03152 -3.10136 1.02442 -1.08862 -3.13563 3.08846 0.97542 -1.07159 -1.12953 3.04062 0.99361 -0.51103 2.61174 1.58307 -1.57735 -2.62880 0.49397 0.00969 -3.12273 -3.11300 0.03776 3.12545 0.02145 -0.02456 -3.12856 3.13358 0.04333 -0.01694 -3.10720 0.03391 3.12224 3.13642 -0.05844 0.00002 0.00003 0.00009 -0.00003 0.00004 -0.00001 -0.00005 0.00007 -0.00001 0.00006 0.00006 -0.00007 -0.00011 0.00010 -0.00001 -0.00003 -0.00007 0.00000 -0.00005 0.00000 0.00010 -0.00001 -0.00005 0.00001 -0.00003 -0.00004 -0.00001 -0.00007 -0.00003 -0.00003 -0.00010 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00008 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 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2.09036 2.11130 2.86949 2.09390 2.08945 2.67294 2.08383 2.10407 2.65933 2.07181 2.08663 2.08513 2.10849 2.66067 2.07051 2.69393 2.08012 2.08815 2.09171 2.08814 2.09098 2.08010 1.78265 1.99797 1.99472 2.02543 1.96080 1.96736 1.98228 1.84816 1.93202 1.94157 1.88052 1.87715 2.14031 2.06363 2.07920 1.91902 1.87345 1.95213 1.92713 1.91477 1.87663 1.91404 1.89893 1.91914 1.93006 1.92786 1.87326 2.07815 2.08437 2.12050 1.90637 1.88756 1.93601 1.92858 1.91007 1.89528 2.11929 2.11279 2.05108 1.91339 1.91956 1.96645 1.88291 1.89102 1.88840 2.11792 2.10631 2.05892 2.06643 2.13332 2.08279 2.06890 2.13224 2.08081 1.84042 1.93772 1.92083 1.93043 1.91794 1.91540 1.93684 1.92028 1.84034 1.91536 1.93084 1.91909 0.54212 2.64187 -1.56468 2.05830 -1.12181 3.10187 1.01051 -1.11369 2.06168 -1.13359 1.01901 -1.10419 3.11034 0.39548 2.53112 -1.72259 2.69477 -1.45277 0.57670 -0.99458 -3.09145 1.13728 2.99238 0.89551 -1.15896 2.97876 0.91120 -1.19710 -0.97646 -3.04403 1.13085 0.15452 -2.99730 -1.92857 1.20279 2.30115 -0.85068 -0.74393 -2.81834 1.37864 1.41746 -0.65695 -2.74316 -2.81022 1.39856 -0.68765 -0.07629 3.08389 3.07562 -0.04738 -3.09972 0.05041 0.03201 -3.10105 1.02401 -1.08906 -3.13605 3.08802 0.97495 -1.07203 -1.12987 3.04025 0.99327 -0.51007 2.61254 1.58411 -1.57647 -2.62796 0.49465 0.00997 -3.12267 -3.11257 0.03797 3.12542 0.02120 -0.02441 -3.12863 3.13284 0.04330 -0.01747 -3.10700 0.03447 3.12203 3.13719 -0.05842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000033 0.009491 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.874931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 16 16 16 17 17 17 10 30 14 16 15 17 5 7 12 6 10 18 9 11 8 19 20 9 21 22 13 23 24 14 25 26 27 28 15 29 15 31 32 33 34 35 36 1.4541 1.0111 1.4162 1.4816 1.4161 1.4823 1.4994 1.4844 1.4797 1.5286 1.5743 1.1163 1.4187 1.4156 1.537 1.1062 1.1173 1.5184 1.1081 1.1057 1.4144 1.1027 1.1135 1.4073 1.0964 1.1043 1.1034 1.1158 1.408 1.0957 1.4256 1.1008 1.105 1.1069 1.105 1.1065 1.1008 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 14 15 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 19 7 7 7 9 9 21 6 6 8 1 1 1 5 5 23 6 6 14 4 4 4 26 26 27 9 9 15 2 2 11 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 16 17 7 12 12 6 10 18 10 18 18 9 11 11 8 19 20 19 20 20 9 21 22 21 22 22 8 13 13 5 23 24 23 24 24 14 25 25 26 27 28 27 28 28 15 29 29 11 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 102.1476 114.4857 114.2723 116.0708 112.3493 112.7278 113.5862 105.8655 110.7307 111.2188 107.7493 107.5559 122.6202 118.2375 119.1393 109.9534 107.3434 111.8533 110.4121 109.7042 107.5223 109.6643 108.7974 109.9517 110.5861 110.4627 107.3358 119.06 119.4274 121.5039 109.1949 108.1632 110.9368 110.5128 109.4234 108.6011 121.4177 121.0522 117.5283 109.6454 109.985 112.671 107.8734 108.341 108.1915 121.3364 120.6829 117.9788 118.4021 122.2265 119.3347 118.5536 122.1463 119.2318 105.4471 111.0105 110.0477 110.6167 109.8975 109.7474 110.9536 110.0184 105.4464 109.7487 110.6355 109.965 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 30 16 16 14 14 14 17 17 15 15 15 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 4 4 10 10 18 18 4 4 4 6 6 6 18 18 18 5 5 11 11 5 5 9 9 4 4 4 19 19 19 20 20 20 7 7 21 21 22 22 6 6 8 8 6 6 25 25 9 9 29 29 2 2 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 10 10 10 14 14 16 16 16 15 15 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 23 24 11 15 31 32 33 13 14 34 35 36 6 10 18 6 10 18 8 19 20 8 19 20 26 27 28 26 27 28 9 11 9 11 9 11 1 23 24 1 23 24 1 23 24 8 13 8 13 14 25 14 25 9 21 22 9 21 22 9 21 22 6 13 6 13 6 13 15 29 15 29 2 15 2 15 3 14 3 14 3 13 3 31.0425 151.3549 -89.6355 117.9142 -64.3053 177.8663 58.0342 -63.6634 118.0321 -64.9996 58.522 -63.1196 178.3456 22.5215 144.8415 -98.8722 154.2963 -83.3837 32.9026 -56.9037 -177.0425 65.2417 171.498 51.3592 -66.3566 170.625 52.1621 -68.6302 -55.9508 -174.4137 64.794 8.9658 -171.6688 -110.3422 69.0231 132.011 -48.6237 -42.5916 -161.4517 79.007 81.2273 -37.6328 -157.1741 -161.0087 80.1312 -39.4101 -4.3825 176.6735 176.2576 -2.6864 -177.5821 2.917 1.8058 -177.695 58.6949 -62.3735 -179.6586 176.9559 55.8875 -61.3977 -64.717 174.2146 56.9294 -29.2796 149.6416 90.703 -90.3758 -150.6191 28.3022 0.5554 -178.919 -178.3619 2.1636 179.0751 1.2288 -1.4071 -179.2534 179.5411 2.4825 -0.9707 -178.0293 1.9428 178.8913 179.7033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413399 0.000000 6.202606 2.777635 0.000000 2.863808 6.195708 6.476163 0.000000 2.388904 4.930466 5.708417 1.488025 0.000000 2.848746 3.674010 4.177426 2.540439 1.531018 0.000000 4.007151 6.354375 6.086590 1.467705 2.455420 2.813194 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13225 0.85957 0.94197 0.88409 1.23291 1.13253 1.11289 0.43278 0.31744 0.35902 1.13214 0.85962 0.92911 0.88751 1.17306 1.23156 1.08785 0.30737 0.36626 0.29642 1.13214 0.85962 0.92863 0.88605 1.07302 1.33944 1.08126 0.23790 0.44703 0.28962 1.15939 0.83085 0.82901 0.76303 0.90550 0.91960 1.19118 0.05766 0.06150 0.40023 1.17432 0.81393 0.72843 0.62938 0.84095 0.84869 0.92535 0.03812 0.06795 0.16541 1.17433 0.81380 0.75012 0.41901 0.89630 0.92260 0.78726 -0.12570 -0.23413 0.18279 1.17429 0.81417 0.73202 0.62182 0.91730 0.83355 0.90087 0.16048 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0.51700 0.22381 0.48960 0.16393 0.51774 0.25198 0.51727 0.24868 0.51962 0.27014 0.51704 0.24636 0.51932 0.26769 0.51782 0.25398 -1.9973 -0.8402 2.3584 3.2027 -89.2413 -95.6214 -104.3937 1.3389 -5.0345 9.2524 7.1775 0.7974 -7.9749 1.3389 -5.0345 9.2524 -2.6878 -4.8909 7.6551 2.6064 2.3291 -3.8834 22.9070 -10.9089 6.9807 15.6700 -3905.5845 -1173.2241 -616.4782 8.7197 -22.0685 11.9339 2.0387 11.2356 23.0255 -865.5611 -754.0764 -311.5946 66.6802 7.2196 27.2831 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 0 218.1439999999999 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.145525 0.000000 6.720933 2.934613 0.000000 2.666918 6.236732 6.565766 0.000000 2.469389 4.948365 5.786321 1.499396 0.000000 3.179413 3.737145 4.259374 2.533595 1.528630 0.000000 3.770313 6.410091 6.144743 1.484433 2.531419 2.815315 0.000000 3.775237 5.772929 4.985753 2.474495 2.982264 2.532051 1.537002 0.000000 3.729413 4.255979 3.737225 2.905833 2.586060 1.418737 2.497756 1.518449 0.000000 1.454051 5.369567 6.471970 2.452997 1.574290 2.560679 3.747033 4.003595 3.605392 0.000000 4.034623 2.425291 3.756731 3.829534 2.527470 1.415563 4.185337 3.829210 2.443863 3.171954 0.000000 3.513312 7.342910 7.928696 1.479700 2.474873 3.799903 2.467858 3.809178 4.324993 3.146545 4.933680 0.000000 4.847031 3.757183 2.427746 4.319960 3.869377 2.446447 3.776307 2.559439 1.414384 4.755476 2.803540 5.728884 0.000000 5.100563 1.416234 2.487193 4.993395 3.839023 2.461906 5.057070 4.357878 2.840476 4.448594 1.407251 6.202062 2.444437 0.000000 5.432526 2.488251 1.416123 5.194301 4.370535 2.843900 4.897455 3.857356 2.460548 5.105822 2.445079 6.544547 1.407999 1.425606 0.000000 7.440028 1.481550 3.118840 7.150075 5.946244 4.707625 7.129044 6.534266 5.067075 6.602116 3.493002 8.192046 4.396472 2.437209 3.106329 0.000000 7.067590 3.126872 1.482252 7.428522 6.535371 5.067540 7.193666 5.972547 4.702379 6.908843 4.399741 8.820799 3.493941 3.107203 2.434790 3.524390 0.000000 3.389673 5.003817 6.227041 2.163138 1.116269 2.150150 3.127941 3.827831 3.345913 2.187372 2.716173 2.569332 4.521268 4.080887 4.832307 5.852815 7.033092 0.000000 4.258422 7.500011 7.069027 2.099115 3.447600 3.887703 1.106219 2.184513 3.464609 4.466441 5.275811 2.621129 4.664380 6.133070 5.881621 8.212557 8.113413 4.022873 0.000000 4.646735 6.299844 6.105924 2.164883 2.875678 3.013893 1.117325 2.183766 2.783066 4.331655 4.202792 2.813149 3.901629 5.013639 4.903011 6.812180 7.297864 3.117791 1.793433 0.000000 3.326950 6.279609 5.439939 2.730001 3.337841 3.064471 2.165146 1.108102 2.171825 3.953008 4.348715 4.054042 3.090989 4.885635 4.364722 7.196562 6.217732 4.345898 2.480574 3.091760 0.000000 4.853531 6.248385 4.993967 3.433358 4.003735 3.402832 2.178224 1.105671 2.168428 5.102419 4.565875 4.629932 2.705319 4.851373 4.087623 6.824258 6.097672 4.743627 2.532556 2.498453 1.783409 0.000000 2.080857 4.656244 6.062215 3.404580 2.216100 2.662003 4.550080 4.552420 3.812355 1.102741 2.775214 4.184970 4.712696 3.938697 4.770552 5.981666 6.319249 2.664720 5.375796 5.049057 4.523544 5.616905 0.000000 2.123938 6.164415 7.498637 2.854605 2.209979 3.482926 4.304817 4.857472 4.589789 1.113453 4.009850 2.999541 5.793692 5.354759 6.121258 7.348890 7.944845 2.390111 4.898554 4.816644 4.825855 5.946212 1.799758 0.000000 4.246259 2.602179 4.629674 4.199048 2.735453 2.192477 4.825362 4.720178 3.447163 3.108085 1.096378 5.061235 3.899448 2.146765 3.425041 3.664129 5.122710 2.586807 5.896705 4.801669 5.203234 5.527757 2.545887 3.713759 0.000000 4.022168 8.284472 8.607348 2.123103 3.422320 4.631181 2.690671 4.061973 4.902225 3.991627 5.871096 1.104257 6.293717 7.074898 7.260947 9.125145 9.524703 3.650272 2.364425 3.146582 4.169440 4.748050 5.074741 3.851307 6.092140 0.000000 3.264352 7.523933 8.414371 2.126769 2.669152 4.169029 3.417992 4.589667 4.923437 2.801286 5.140539 1.103435 6.321107 6.493564 7.003941 8.478817 9.173581 2.672565 3.617622 3.827962 4.692244 5.515208 3.829939 2.299001 5.074992 1.784626 0.000000 4.435309 7.356348 8.064939 2.169653 2.844774 4.047444 2.810837 4.252774 4.637742 3.795602 5.038912 1.115834 5.974440 6.288363 6.701730 8.039567 9.062663 2.527702 3.051848 2.699118 4.735844 4.949339 4.716567 3.596339 5.089918 1.799979 1.797618 0.000000 5.546962 4.634865 2.613622 4.968471 4.767228 3.446028 4.175571 2.789631 2.186925 5.651530 3.899016 6.375551 1.095695 3.427132 2.151868 5.119421 3.678338 5.471441 4.886619 4.323337 3.213560 2.534377 5.679063 6.697281 4.994677 6.795722 7.054847 6.649572 0.000000 1.011090 6.526113 6.822214 1.960633 2.332578 3.141883 2.962098 3.133894 3.456978 1.937861 4.272697 2.849227 4.704605 5.344729 5.514453 7.715017 7.342919 3.309561 3.310199 3.929429 2.671072 4.183673 2.816939 2.511650 4.618821 3.197989 2.838489 3.845800 5.303595 0.000000 8.178749 2.067721 3.926341 8.077512 6.795744 5.631884 8.153830 7.570841 6.081934 7.302807 4.324311 9.079830 5.412079 3.331334 4.068617 1.100783 3.994470 6.651537 9.246340 7.854709 8.185556 7.896062 6.573655 7.994009 4.302933 10.049190 9.282370 8.924004 6.122025 8.545171 0.000000 7.814573 2.142408 2.426952 7.438328 6.376136 4.998294 7.212327 6.453273 5.047046 7.127704 3.975240 8.574095 4.119456 2.718881 2.842507 1.104987 2.967572 6.405663 8.253253 6.891046 7.121357 6.578309 6.578709 7.965170 4.397053 9.430467 8.968800 8.449454 4.637391 8.009371 1.813644 0.000000 7.503138 2.131783 3.767919 6.875083 5.707942 4.605127 6.838790 6.455644 5.065922 6.533336 3.469664 7.780429 4.596775 2.746966 3.510023 1.106881 4.453677 5.438824 7.917377 6.376064 7.237052 6.738349 6.028001 7.182218 3.535947 8.729100 8.102467 7.489604 5.366212 7.695257 1.807282 1.809056 0.000000 7.002973 2.438554 2.142330 7.512175 6.440834 5.049240 7.471744 6.389768 4.994620 6.688957 4.125422 8.838422 3.977960 2.845740 2.718373 2.971505 1.105007 6.833417 8.457289 7.557554 6.651797 6.667305 5.963677 7.659155 4.643376 9.633485 9.081925 9.051044 4.411394 7.398457 3.242030 2.710565 4.002446 0.000000 6.616453 3.774192 2.131731 7.250684 6.456941 5.059551 7.048824 5.728296 4.592427 6.673239 4.597311 8.688531 3.466471 3.506406 2.739121 4.452246 1.106491 7.104462 7.896639 7.317525 5.780106 5.892261 6.114058 7.745471 5.371713 9.322365 9.010983 9.061828 3.550370 6.910496 4.944798 3.996678 5.341814 1.808767 0.000000 8.143955 3.935260 2.068308 8.426397 7.575083 6.083356 8.088932 6.831026 5.627511 8.001014 5.415304 9.821326 4.324621 4.070605 3.329960 3.995766 1.100773 8.046810 8.980356 8.137097 7.098038 6.825393 7.417273 9.037025 6.123784 10.502892 10.217250 10.027290 4.315205 8.389620 4.326806 3.240142 4.946184 1.813859 1.807701 0.000000 0.9062985 0.2627757 0.2409865 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= 204 204 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8986 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 205 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.837403687810 -785.917401214979 -0.079997527170 -786.092560747948 -0.175159532969 -786.104656617102 -0.012095869154 -786.111727855059 -0.007071237957 -786.113023902068 -0.001296047009 -786.113051176600 -0.000027274532 -786.113054399419 -0.000003222819 -786.113056970873 -0.000002571454 -786.113057101159 -0.000000130286 -786.113057325715 -0.000000224557 -786.113057491029 -0.000000165314 -786.113057499503 -0.000000008473 -786.113057499643 -0.000000000140 -786.113057499680 -0.000000000037 -786.113057499681 -0.000000000001 -786.113057500 16 7.834451295217e+02 -4.398834737659e+03 1.547654533402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85781762e-01 -3.30542048e-01 9.27879873e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015046518 0.004908978 -0.034604509 0.022885189 0.021751465 -0.026272348 0.030616484 -0.011946533 0.025785771 -0.002364755 -0.001764610 -0.005425136 0.002743189 0.005433940 0.001723122 -0.006377884 -0.001648150 0.002664635 0.003594628 -0.009957645 -0.012269218 0.000580180 -0.000725166 0.005272693 -0.000556344 -0.005213255 -0.002843405 -0.000701077 0.004462560 0.012151914 -0.011557175 0.001369665 0.002071322 -0.006013896 0.001898186 -0.007859548 -0.007292316 -0.001931125 0.000628924 -0.020563491 0.005369252 0.005865610 -0.014103900 -0.010745322 -0.006012813 0.007686226 0.002047598 0.012818669 0.007535975 0.000733273 -0.013498953 -0.002105279 0.008905565 0.012062700 -0.007782009 0.000095551 -0.000488693 0.004083467 0.000375672 0.012293580 -0.005676833 -0.002439717 -0.004953784 0.002621945 -0.006365107 0.001378415 0.006244243 0.001511797 0.000453644 -0.011249333 0.004176511 0.008467306 0.001295777 0.006082393 -0.000494155 -0.001759829 -0.005631293 -0.000575148 0.000033057 0.006639226 -0.002679741 -0.000008027 0.003528190 0.013392051 0.002537835 -0.005116210 0.000017667 -0.008880533 -0.015720302 0.000786244 0.003486049 0.003569598 -0.003271673 0.002579163 -0.006698058 0.005786755 -0.006068905 0.003107852 0.007769875 -0.000216727 0.006927715 -0.005833542 -0.004899117 -0.004911585 -0.007467134 0.004607509 -0.002080907 0.003158902 0.034604509 0.009158307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.136515799964 -786.136530252441 -0.000014452477 -786.136530000281 0.000000252160 -786.136530434272 -0.000000433991 -786.136530439687 -0.000000005415 -786.136530443690 -0.000000004003 -786.136530443927 -0.000000000236 -786.136530443936 -0.000000000010 -786.136530444 8 7.823088977415e+02 -4.364897155812e+03 1.531282200358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 V V V -18.778806 -18.778300 -18.726632 -14.010303 -9.956866 -9.956460 -9.940662 -9.938609 -9.937389 -9.930531 -9.930177 -9.922900 -9.914075 -9.913324 -9.903796 -9.903086 -9.902264 -0.960475 -0.940737 -0.905289 -0.850362 -0.779781 -0.717412 -0.704564 -0.673364 -0.648792 -0.628741 -0.612178 -0.600674 -0.568499 -0.550166 -0.537078 -0.488482 -0.468934 -0.456093 -0.446473 -0.436983 -0.422134 -0.413665 -0.408069 -0.401315 -0.394179 -0.391540 -0.384941 -0.377891 -0.374474 -0.372725 -0.365199 -0.358950 -0.344294 -0.337284 -0.326612 -0.319911 -0.303010 -0.298103 -0.292516 -0.280107 -0.260612 -0.242756 -0.225130 -0.205884 -0.195786 -0.193051 -0.182910 -0.038505 -0.030284 0.034147 0.058064 0.059377 0.077878 0.084792 0.089465 0.093461 0.108536 0.113998 0.115998 0.119518 0.128880 0.129599 0.135227 0.143818 0.154360 0.158412 0.164036 0.165047 0.167108 0.172082 0.176884 0.179312 0.182482 0.184446 0.189295 0.195244 0.204596 0.212279 0.217748 0.221430 0.231123 0.233550 0.251043 0.252328 0.259019 0.263800 0.282414 0.287052 0.298824 0.304340 0.311284 0.313756 0.324001 0.329231 0.331787 0.346660 0.350532 0.352399 0.362366 0.369540 0.374007 0.390998 0.403952 0.405544 0.411937 0.418205 0.432422 0.446722 0.451358 0.452398 0.464718 0.469798 0.492455 0.501374 0.511884 0.517485 0.552670 0.575200 0.584920 0.604032 0.607062 0.625050 0.646001 0.654112 0.682918 0.701523 0.735907 0.761199 0.775146 0.788160 0.820834 0.826524 0.842244 0.852902 0.858959 0.878370 0.882971 0.917187 0.926702 0.940294 0.948271 0.956717 0.972806 0.981258 0.994423 1.006834 1.018162 1.031411 1.045213 1.057468 1.075061 1.086720 1.114403 1.117021 1.121274 1.128039 1.135481 1.142512 1.147309 1.156126 1.175248 1.193625 1.198997 1.207618 1.241277 1.259904 1.331567 1.358206 1.399569 1.423025 1.598653 1.721425 1.730542 1.763695 22.318939 22.512722 22.517412 22.537018 22.559096 22.570747 22.591713 22.608168 22.656294 22.675478 22.712398 22.733120 22.811022 31.535966 41.533492 41.554797 41.568668 29.117572 29.117583 29.118422 22.049649 15.955525 15.955382 15.958030 15.958550 15.958533 15.959023 15.958584 15.957292 15.953776 15.953977 15.952950 15.955909 15.953112 2.435164 2.618405 2.376996 1.841772 1.569592 1.502893 1.641568 1.636367 1.602718 1.617161 1.620801 1.584186 1.550728 1.504656 1.569299 1.610929 1.446435 1.266007 1.315341 1.395193 1.498432 1.253947 1.242088 1.217709 1.298451 1.352544 1.250070 1.202251 1.247467 1.343887 1.156054 1.284908 1.341740 1.216645 1.370924 1.254796 1.666849 1.575044 1.658555 1.834786 2.058350 1.983354 1.692116 1.980922 1.986121 1.831541 1.814818 1.454902 1.667063 1.958386 1.890783 1.535546 1.520096 1.152300 1.383623 1.388059 1.431292 1.450683 1.216339 1.381049 1.310855 1.299275 1.274323 1.495420 1.389085 1.128461 1.365651 1.414251 1.185871 1.222471 1.675175 1.223850 1.598017 1.189718 1.376250 1.438008 1.321875 1.548575 1.785707 2.041936 1.340742 1.504061 1.233758 1.674528 1.607125 1.255085 1.656876 1.790718 1.671979 2.033390 1.861824 1.687777 1.979417 1.978121 1.491728 1.715165 1.946463 1.908755 1.811038 2.049491 1.672523 2.017752 2.409996 2.099876 2.129160 1.854296 2.136899 2.220574 1.832942 2.275184 1.968594 1.805064 1.787311 1.810113 2.017010 1.785143 2.023769 2.098300 2.224612 2.281313 2.916610 2.333566 2.140578 2.568384 2.259004 2.539720 2.363514 2.503556 2.403606 2.601235 2.391851 2.617227 2.766192 2.840924 2.766371 2.735373 3.005927 2.947266 2.906585 2.623951 2.837609 2.747877 2.692462 2.909793 2.775482 2.841103 2.816469 2.837526 2.808307 2.784446 2.658681 2.879059 2.758522 2.779474 2.715935 2.751347 2.627065 2.771799 2.747052 2.691765 2.748912 2.725888 2.656990 2.744945 2.867539 2.917559 2.824948 3.231239 2.946457 3.012096 3.839801 4.906968 5.339498 5.400260 57.406740 57.398602 57.399747 57.392750 57.399986 57.405544 57.399006 57.406242 57.396177 57.392820 57.397085 57.398225 57.388298 80.071029 105.849927 105.842675 105.840121 7.823088977415D+02 PT2681.900S 2017-06-30T20:57:09.000+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 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.405456 -0.270914 -0.274690 -0.117946 -0.232533 0.413628 -0.424833 -0.557220 0.350546 -0.390545 -0.540077 -0.648511 -0.578726 0.171483 0.203313 -0.531331 -0.530230 0.190678 0.223305 0.207147 0.238823 0.214844 0.219623 0.200283 0.247203 0.236158 0.228599 0.199356 0.259192 0.346469 0.230285 0.234050 0.210239 0.236607 0.212984 0.228197 0.00000 -9.95646 -9.94066 -9.93861 -9.93739 -9.93053 -9.93018 -9.92290 -9.91407 -9.91332 -9.90380 -9.90309 -9.90226 -0.96047 -0.94074 -0.90529 -0.85036 -0.77978 -0.71741 -0.70456 -0.67336 -0.64879 -0.62874 -0.61218 -0.60067 -0.56850 -0.55017 -0.53708 -0.48848 -0.46893 -0.45609 -0.44647 -0.43698 -0.42213 -0.41366 -0.40807 -0.40132 -0.39418 -0.39154 -0.38494 -0.37789 -0.37447 -0.37273 -0.36520 -0.35895 -0.34429 -0.33728 -0.32661 -0.31991 -0.30301 -0.29810 -0.29252 -0.28011 -0.26061 -0.24276 -0.22513 -0.20588 -0.19579 -0.19305 -0.18291 -0.03851 -0.03028 0.03415 0.05806 0.05938 0.07788 0.08479 0.08947 0.09346 0.10854 0.11400 0.11600 0.11952 0.12888 0.12960 0.13523 0.14382 0.15436 0.15841 0.16404 0.16505 0.16711 0.17208 0.17688 0.17931 0.18248 0.18445 0.18930 0.19524 0.20460 0.21228 0.21775 0.22143 0.23112 0.23355 0.25104 0.25233 0.25902 0.26380 0.28241 0.28705 0.29882 0.30434 0.31128 0.31376 0.32400 0.32923 0.33179 0.34666 0.35053 0.35240 0.36237 0.36954 0.37401 0.39100 0.40395 0.40554 0.41194 0.41821 0.43242 0.44672 0.45136 0.45240 0.46472 0.46980 0.49245 0.50137 0.51188 0.51748 0.55267 0.57520 0.58492 0.60403 0.60706 0.62505 0.64600 0.65411 0.68292 0.70152 0.73591 0.76120 0.77515 0.78816 0.82083 0.82652 0.84224 0.85290 0.85896 0.87837 0.88297 0.91719 0.92670 0.94029 0.94827 0.95672 0.97281 0.98126 0.99442 1.00683 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13235 0.85947 0.94624 0.90520 1.27036 1.05243 1.11434 0.46634 0.28558 0.39753 1.13234 0.85941 0.94079 0.91642 1.09967 1.20043 1.12442 0.27453 0.40147 0.35073 1.13234 0.85941 0.94063 0.91660 1.01685 1.28279 1.12493 0.22914 0.44677 0.35324 1.15937 0.83095 0.82025 0.76502 0.91700 0.91935 1.17681 0.09263 0.08182 0.42474 1.17437 0.81397 0.72580 0.65389 0.83139 0.84943 0.90972 0.05593 0.10286 0.14224 1.17435 0.81383 0.74882 0.44170 0.89449 0.91651 0.78692 -0.11625 -0.23663 0.20005 1.17435 0.81422 0.73196 0.63141 0.91568 0.81018 0.89779 0.16181 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-4123.1387 -1058.9061 -684.3575 45.0454 -147.5241 -21.9956 2.4869 -109.3125 35.9542 -930.4240 -889.8931 -281.9518 79.8092 -6.4118 25.7136 0 -786.1365304 9.465E-9 5.622E-5 8.11816,0.1578938,-8.2760538,2.8532457,-8.0129971,4.6559648 C01 [X(C13H19N1O3)] -0.0734863 -0.2058796 1.3232485 @ 0.000016901 0.000060157 -0.000144645 0.000065381 0.000121967 0.000015037 0.000018777 -0.000096508 -0.000033488 -0.000008224 0.000058061 0.000019781 -0.000021537 0.000018573 -0.000018331 -0.000046193 -0.000160502 -0.000041360 0.000041563 -0.000052060 0.000108553 -0.000041721 -0.000029728 -0.000004383 -0.000113686 0.000156906 0.000030974 -0.000064541 0.000013838 0.000132788 0.000108437 0.000078167 0.000035182 -0.000031475 0.000041781 0.000077335 0.000132647 -0.000038008 -0.000011313 -0.000055022 -0.000204785 -0.000029716 -0.000016227 0.000168652 0.000017171 -0.000047506 -0.000044264 0.000007854 -0.000014607 0.000062159 0.000005629 -0.000030131 -0.000089122 -0.000017869 0.000033669 0.000008494 -0.000000424 -0.000013967 -0.000006404 -0.000064013 0.000031599 0.000004535 0.000038499 0.000007824 -0.000006882 -0.000008344 -0.000003010 -0.000010949 0.000005677 0.000024653 -0.000028478 -0.000072427 -0.000011380 -0.000031935 0.000000728 0.000039866 0.000007248 -0.000011367 0.000006148 -0.000018400 -0.000004504 0.000002033 -0.000022662 -0.000061275 -0.000008315 0.000030593 -0.000004691 -0.000029496 0.000012827 0.000056650 -0.000006914 -0.000022264 0.000001398 0.000006186 0.000016909 -0.000005551 0.000017126 0.000025398 -0.000023333 0.000006152 -0.000028317 -0.000009131 0.000023275 -0.000014146 0.000017640 -0.000018284 0.000019146 -0.000004730 218.1439999999999 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000126724 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8213.inp" -scrdir="/scratch/" chk=000126724-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 000126724 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000244 0.000064 0.020740 0.007059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.821313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.1695524502 208 484 208 64 64 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 36 36 36 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 0 218.1439999999999 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.145525 0.000000 6.720933 2.934613 0.000000 2.666918 6.236732 6.565766 0.000000 2.469389 4.948365 5.786321 1.499396 0.000000 3.179414 3.737145 4.259374 2.533595 1.528630 0.000000 3.770313 6.410091 6.144743 1.484434 2.531420 2.815315 0.000000 3.775237 5.772928 4.985753 2.474495 2.982264 2.532051 1.537002 0.000000 3.729414 4.255979 3.737224 2.905833 2.586060 1.418738 2.497756 1.518448 0.000000 1.454051 5.369566 6.471969 2.452997 1.574290 2.560679 3.747032 4.003594 3.605392 0.000000 4.034623 2.425292 3.756732 3.829533 2.527469 1.415562 4.185337 3.829209 2.443863 3.171953 0.000000 3.513312 7.342910 7.928696 1.479700 2.474874 3.799903 2.467858 3.809178 4.324994 3.146545 4.933680 0.000000 4.847031 3.757183 2.427747 4.319960 3.869376 2.446446 3.776307 2.559438 1.414383 4.755475 2.803539 5.728884 0.000000 5.100564 1.416234 2.487193 4.993395 3.839022 2.461906 5.057070 4.357878 2.840475 4.448593 1.407251 6.202061 2.444437 0.000000 5.432526 2.488251 1.416124 5.194300 4.370534 2.843900 4.897454 3.857355 2.460547 5.105821 2.445078 6.544547 1.407999 1.425605 0.000000 7.440028 1.481550 3.118840 7.150075 5.946243 4.707624 7.129044 6.534266 5.067074 6.602115 3.493002 8.192046 4.396472 2.437209 3.106329 0.000000 7.067590 3.126872 1.482252 7.428522 6.535370 5.067540 7.193666 5.972546 4.702379 6.908842 4.399741 8.820800 3.493941 3.107203 2.434791 3.524390 0.000000 3.389673 5.003817 6.227041 2.163138 1.116269 2.150149 3.127941 3.827831 3.345913 2.187371 2.716173 2.569332 4.521267 4.080886 4.832306 5.852815 7.033092 0.000000 4.258422 7.500011 7.069026 2.099115 3.447601 3.887703 1.106219 2.184513 3.464608 4.466441 5.275811 2.621130 4.664379 6.133069 5.881620 8.212556 8.113413 4.022873 0.000000 4.646734 6.299844 6.105924 2.164883 2.875678 3.013892 1.117325 2.183766 2.783066 4.331654 4.202792 2.813149 3.901628 5.013638 4.903010 6.812179 7.297863 3.117790 1.793433 0.000000 3.326950 6.279609 5.439940 2.730000 3.337841 3.064471 2.165145 1.108102 2.171826 3.953008 4.348715 4.054042 3.090989 4.885635 4.364722 7.196562 6.217733 4.345898 2.480573 3.091760 0.000000 4.853531 6.248385 4.993967 3.433358 4.003735 3.402832 2.178223 1.105671 2.168428 5.102418 4.565874 4.629931 2.705319 4.851372 4.087623 6.824257 6.097672 4.743626 2.532555 2.498453 1.783410 0.000000 2.080857 4.656243 6.062215 3.404580 2.216099 2.662003 4.550079 4.552419 3.812355 1.102741 2.775213 4.184970 4.712695 3.938696 4.770551 5.981665 6.319249 2.664720 5.375795 5.049056 4.523544 5.616904 0.000000 2.123938 6.164415 7.498637 2.854604 2.209979 3.482926 4.304817 4.857471 4.589789 1.113453 4.009849 2.999540 5.793692 5.354758 6.121257 7.348890 7.944845 2.390111 4.898554 4.816644 4.825854 5.946211 1.799758 0.000000 4.246259 2.602179 4.629675 4.199049 2.735452 2.192477 4.825362 4.720177 3.447163 3.108085 1.096378 5.061235 3.899448 2.146764 3.425040 3.664129 5.122710 2.586807 5.896705 4.801669 5.203234 5.527757 2.545887 3.713759 0.000000 4.022167 8.284472 8.607348 2.123104 3.422321 4.631182 2.690671 4.061974 4.902225 3.991627 5.871096 1.104256 6.293716 7.074898 7.260946 9.125145 9.524703 3.650272 2.364425 3.146582 4.169439 4.748049 5.074741 3.851307 6.092140 0.000000 3.264352 7.523933 8.414371 2.126769 2.669152 4.169029 3.417992 4.589667 4.923438 2.801286 5.140539 1.103434 6.321106 6.493563 7.003940 8.478817 9.173581 2.672565 3.617622 3.827962 4.692243 5.515208 3.829940 2.299001 5.074993 1.784625 0.000000 4.435309 7.356349 8.064940 2.169654 2.844775 4.047445 2.810838 4.252775 4.637743 3.795602 5.038912 1.115834 5.974440 6.288363 6.701730 8.039567 9.062664 2.527702 3.051849 2.699119 4.735845 4.949339 4.716567 3.596340 5.089919 1.799979 1.797618 0.000000 5.546962 4.634864 2.613622 4.968470 4.767227 3.446027 4.175570 2.789631 2.186924 5.651529 3.899016 6.375550 1.095694 3.427132 2.151868 5.119420 3.678338 5.471440 4.886618 4.323336 3.213560 2.534377 5.679062 6.697280 4.994676 6.795722 7.054847 6.649572 0.000000 1.011090 6.526113 6.822214 1.960633 2.332578 3.141885 2.962099 3.133894 3.456979 1.937861 4.272697 2.849227 4.704606 5.344730 5.514453 7.715017 7.342920 3.309561 3.310199 3.929429 2.671072 4.183673 2.816939 2.511650 4.618822 3.197989 2.838489 3.845801 5.303595 0.000000 8.178749 2.067721 3.926341 8.077512 6.795744 5.631884 8.153830 7.570841 6.081934 7.302807 4.324312 9.079830 5.412079 3.331334 4.068617 1.100783 3.994470 6.651537 9.246340 7.854708 8.185556 7.896062 6.573654 7.994009 4.302933 10.049190 9.282370 8.924004 6.122024 8.545171 0.000000 7.814573 2.142408 2.426952 7.438328 6.376136 4.998294 7.212327 6.453273 5.047046 7.127703 3.975240 8.574095 4.119456 2.718881 2.842507 1.104987 2.967571 6.405662 8.253253 6.891046 7.121358 6.578309 6.578708 7.965170 4.397053 9.430467 8.968800 8.449454 4.637391 8.009371 1.813644 0.000000 7.503138 2.131783 3.767920 6.875083 5.707942 4.605126 6.838791 6.455644 5.065922 6.533336 3.469664 7.780430 4.596775 2.746966 3.510023 1.106882 4.453677 5.438824 7.917377 6.376063 7.237053 6.738349 6.028000 7.182217 3.535946 8.729100 8.102467 7.489604 5.366212 7.695258 1.807282 1.809056 0.000000 7.002973 2.438555 2.142330 7.512175 6.440834 5.049240 7.471744 6.389768 4.994620 6.688957 4.125423 8.838423 3.977960 2.845741 2.718373 2.971505 1.105007 6.833417 8.457289 7.557554 6.651797 6.667305 5.963677 7.659155 4.643376 9.633485 9.081925 9.051045 4.411394 7.398458 3.242030 2.710564 4.002447 0.000000 6.616453 3.774191 2.131730 7.250683 6.456940 5.059550 7.048823 5.728295 4.592426 6.673238 4.597310 8.688531 3.466471 3.506406 2.739121 4.452245 1.106491 7.104461 7.896638 7.317524 5.780106 5.892260 6.114057 7.745471 5.371713 9.322364 9.010983 9.061828 3.550369 6.910496 4.944798 3.996678 5.341814 1.808767 0.000000 8.143955 3.935259 2.068307 8.426397 7.575083 6.083356 8.088932 6.831026 5.627511 8.001014 5.415304 9.821326 4.324622 4.070605 3.329960 3.995766 1.100772 8.046809 8.980356 8.137096 7.098038 6.825394 7.417272 9.037024 6.123783 10.502892 10.217250 10.027290 4.315205 8.389621 4.326805 3.240141 4.946184 1.813858 1.807701 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:12,17,16,8,7,13,11,10,9,6,5,15,14,4,1,3,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3/rA:36OOONCC3CCC3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s1s5;s6;s4;s9;s2s11;s3s13s14;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9062986 0.2627757 0.2409865 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= 9870 NPrTT= 49869 LenC2= 8986 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.887624260986 -785.949365290142 -0.061741029157 -786.107602067444 -0.158236777302 -786.126241943367 -0.018639875922 -786.134848513418 -0.008606570051 -786.136275756438 -0.001427243020 -786.136315736180 -0.000039979742 -786.136321771973 -0.000006035793 -786.136540990176 -0.000219218203 -786.136540939142 0.000000051034 -786.136541344435 -0.000000405293 -786.136541479691 -0.000000135256 -786.136541495616 -0.000000015925 -786.136541495907 -0.000000000291 -786.136541495975 -0.000000000068 -786.136541495989 -0.000000000014 -786.136541496 16 7.823088579033e+02 -4.364897194982e+03 1.531282243133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 3.01D+02 7.97D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 9.71D+01 1.70D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 2.90D-01 4.52D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.76D-04 1.27D-03. 61 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.32D-08 8.31D-06. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 8.63D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 5.42D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.601 -3.482 152.941 5.414 4.427 111.798 327.609 -6.440 294.819 4.808 9.728 183.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.800S 2017-06-30T21:08:07.000+02:00 -18.77880 -18.77830 -18.72664 -14.01030 -9.95686 -9.95646 -9.94067 -9.93861 -9.93739 -9.93053 -9.93018 -9.92290 -9.91408 -9.91332 -9.90379 -9.90308 -9.90226 -0.96047 -0.94074 -0.90529 -0.85036 -0.77978 -0.71741 -0.70456 -0.67336 -0.64879 -0.62874 -0.61218 -0.60067 -0.56850 -0.55017 -0.53708 -0.48848 -0.46893 -0.45609 -0.44647 -0.43698 -0.42213 -0.41366 -0.40807 -0.40131 -0.39418 -0.39154 -0.38494 -0.37789 -0.37447 -0.37272 -0.36520 -0.35895 -0.34429 -0.33728 -0.32661 -0.31991 -0.30301 -0.29810 -0.29252 -0.28011 -0.26061 -0.24276 -0.22513 -0.20588 -0.19579 -0.19305 -0.18291 -0.03850 -0.03028 0.03415 0.05807 0.05938 0.07788 0.08479 0.08947 0.09346 0.10854 0.11400 0.11600 0.11952 0.12888 0.12960 0.13523 0.14382 0.15436 0.15841 0.16404 0.16505 0.16711 0.17208 0.17688 0.17931 0.18248 0.18445 0.18930 0.19525 0.20460 0.21228 0.21775 0.22143 0.23113 0.23356 0.25104 0.25233 0.25902 0.26381 0.28242 0.28705 0.29882 0.30434 0.31129 0.31375 0.32401 0.32923 0.33179 0.34666 0.35053 0.35240 0.36237 0.36954 0.37401 0.39099 0.40396 0.40555 0.41194 0.41821 0.43243 0.44673 0.45136 0.45240 0.46471 0.46980 0.49246 0.50137 0.51188 0.51751 0.55267 0.57519 0.58492 0.60404 0.60706 0.62505 0.64600 0.65411 0.68292 0.70152 0.73591 0.76120 0.77514 0.78816 0.82083 0.82652 0.84225 0.85290 0.85896 0.87837 0.88297 0.91719 0.92670 0.94029 0.94827 0.95672 0.97280 0.98126 0.99443 1.00683 1.01816 1.03141 1.04521 1.05748 1.07506 1.08672 1.11440 1.11704 1.12127 1.12805 1.13548 1.14251 1.14731 1.15613 1.17525 1.19363 1.19899 1.20762 1.24126 1.25990 1.33157 1.35820 1.39958 1.42303 1.59865 1.72142 1.73054 1.76369 22.31894 22.51272 22.51741 22.53702 22.55910 22.57075 22.59171 22.60817 22.65629 22.67548 22.71240 22.73312 22.81102 31.53597 41.53348 41.55480 41.56867 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.429815 -0.300275 -0.302655 -0.187932 -0.259678 0.376123 -0.403300 -0.564625 0.386416 -0.332701 -0.553404 -0.626132 -0.587131 0.183569 0.205627 -0.530473 -0.529856 0.207981 0.220003 0.206161 0.235267 0.221849 0.233065 0.176373 0.259836 0.230776 0.237247 0.204606 0.259089 0.355310 0.228988 0.253810 0.220049 0.253301 0.224756 0.227780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.074505 -0.300275 -0.302655 -0.187932 -0.051698 0.376123 0.022864 -0.107510 0.386416 0.076737 -0.293568 0.046496 -0.328042 0.183569 0.205627 0.172374 0.175980 0.00000 -4.11007147e-02 2.10892537e-01 -1.32384111e+00 2.10600911e+02 -3.48239464e+00 1.52940711e+02 5.41378520e+00 4.42719654e+00 1.11797816e+02 -11.1058 -5.4553 0.0006 0.0006 0.0010 9.2715 37.7799 49.1237 74.0950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2052 49.1042 74.0926 79.4735 105.8283 123.4016 142.4572 161.7647 167.9876 184.0688 204.0758 215.3274 226.1648 258.8868 284.6146 287.7134 318.2196 341.9410 368.1998 391.2258 428.5289 452.7693 494.0191 499.9601 529.4787 582.6294 628.4209 677.6469 699.0893 704.7717 719.3118 740.7991 773.2063 808.0186 871.7768 885.8712 894.8205 907.9651 954.6457 956.0718 974.4923 1011.5417 1013.8894 1041.7869 1069.6388 1085.1392 1113.0176 1114.4555 1116.0969 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