Gaussian 09 GINC-KIMIK2028 CBGUSER 000104278 EM64L-G09RevD.01 28-Jul-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 369.2496609999997 0 1 AuxInfo=1/0/N:21,24,22,25,23,26,12,15,13,16,14,17,18,19,20,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:44S1P4OOONNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s3;s4;s5;s9;s10;s11;s9;s10;s11;s6;s7;s8;s12s18;s13s19;s14s20;s15s18;s16s19;s17s20;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4896.inp" -scrdir="/scratch/" chk=000104278.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 000104278 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 32 31 16 16 16 14 14 14 12 12 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 2 2 0 0 0 0 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 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 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 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 2 3 4 5 9 10 11 18 39 40 19 41 42 20 43 44 12 15 13 16 14 17 21 27 22 28 23 29 24 30 25 31 26 32 21 24 22 25 23 26 33 34 35 36 37 38 1.9543 1.6271 1.6227 1.6227 1.361 1.3686 1.3686 1.4103 1.0113 1.0113 1.4104 1.0114 1.0113 1.4103 1.0114 1.0113 1.395 1.3949 1.3911 1.3911 1.3912 1.3911 1.3948 1.0837 1.3947 1.0824 1.3948 1.0835 1.3949 1.0866 1.3948 1.0863 1.3949 1.0863 1.3948 1.3949 1.3948 1.3948 1.3948 1.3949 1.0871 1.0871 1.0871 1.087 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 18 18 39 19 19 41 20 20 43 3 3 12 4 4 13 5 5 14 9 9 21 10 10 22 11 11 23 9 9 24 10 10 25 11 11 26 6 6 21 7 7 22 8 8 23 12 12 18 13 13 19 14 14 20 15 15 18 16 16 19 17 17 20 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 9 10 11 39 40 40 41 42 42 43 44 44 12 15 15 13 16 16 14 17 17 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 21 24 24 22 25 25 23 26 26 18 33 33 19 34 34 20 35 35 18 36 36 19 37 37 20 38 38 116.7249 116.8073 116.8345 101.1351 101.4214 101.2295 126.8853 126.6543 126.6551 120.0395 120.0444 119.9159 120.039 120.0361 119.9246 120.0381 120.0404 119.9212 119.9756 120.0307 119.9937 119.7081 119.7515 120.5404 119.7064 119.7554 120.5382 120.0041 122.1911 117.803 119.7331 123.3613 116.9047 119.7265 122.4452 117.8264 119.9969 120.2912 119.7118 119.7228 120.4987 119.7785 119.7269 120.4854 119.7877 120.0002 120.0035 119.9963 120.0014 120.0044 119.9942 120.0023 120.0066 119.991 120.0029 119.3198 120.6772 120.0013 119.3382 120.6604 120.0106 119.3126 120.6767 120.006 119.2977 120.6963 120.0082 119.2923 120.6994 120.0068 119.2957 120.6975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 39 39 40 40 41 41 42 42 43 43 44 44 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 5 5 17 17 5 5 14 14 9 9 27 27 10 10 28 28 11 11 29 29 9 9 30 30 10 10 31 31 11 11 32 32 6 6 24 24 6 6 21 21 7 7 25 25 7 7 22 22 8 8 26 26 8 8 23 23 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 4 4 4 5 5 5 9 9 10 10 11 11 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 9 9 9 10 10 10 11 11 11 12 15 13 16 14 17 21 24 21 24 22 25 22 25 23 26 23 26 21 27 21 27 24 30 24 30 22 28 22 28 25 31 25 31 23 29 23 29 26 32 26 32 18 33 18 33 19 34 19 34 20 35 20 35 18 36 18 36 19 37 19 37 20 38 20 38 12 33 12 33 15 36 15 36 13 34 13 34 16 37 16 37 14 35 14 35 17 38 17 38 52.1388 179.9978 -75.9829 67.8019 -60.0036 -164.176 51.947 179.9981 -76.0575 29.9989 -150.0077 0.0039 179.9865 30.0048 -150.0098 -0.1082 179.9236 -179.9254 0.1064 -179.9245 0.1085 -0.1075 179.9255 -179.9158 0.121 -0.1143 179.9225 179.9807 0.4766 -0.0127 -179.5168 -179.9839 0.0545 0.0095 -179.9521 179.9786 0.3393 -0.0038 -179.6431 -179.9811 0.0252 0.0013 -179.9924 179.9831 0.5007 -0.0022 -179.4846 -179.9841 0.0566 0.0012 -179.9581 0.0072 -179.8919 179.5328 -0.3663 0.0006 -179.9052 179.6627 -0.243 -0.001 -179.8829 179.5051 -0.3768 -0.0008 -179.9989 179.961 -0.0371 0.0043 179.9937 179.9981 -0.0125 0.003 -179.9971 179.9626 -0.0376 -179.9668 -0.069 0.0014 179.8992 179.9636 -0.0384 -0.0046 179.9934 -179.962 -0.0575 0.005 179.9095 179.9595 -0.0297 -0.0075 -179.9967 -179.958 -0.0778 0.0051 179.8854 179.957 -0.0429 -0.0062 179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 16010 LenP2D= 47555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00324 0.00387 0.00646 0.01309 0.01377 0.01554 0.01557 0.01559 0.01560 0.01578 0.01729 0.01970 0.01974 0.01985 0.02082 0.02146 0.02156 0.02156 0.02158 0.02160 0.02161 0.02162 0.02162 0.02168 0.02170 0.02173 0.02180 0.02185 0.02192 0.02218 0.02233 0.02246 0.02272 0.02300 0.02321 0.02470 0.02542 0.02735 0.10929 0.11731 0.12663 0.13743 0.15542 0.15762 0.15810 0.15984 0.15989 0.15998 0.16001 0.16001 0.16002 0.16004 0.16009 0.16010 0.16019 0.16037 0.16083 0.16100 0.16129 0.16449 0.18913 0.19596 0.21480 0.22014 0.22190 0.22600 0.22671 0.22876 0.22977 0.23538 0.23785 0.23916 0.24243 0.24916 0.24988 0.25015 0.25090 0.25599 0.26911 0.29974 0.35127 0.35153 0.35155 0.35157 0.35164 0.35166 0.35237 0.35257 0.35325 0.35562 0.35613 0.35991 0.36344 0.37609 0.42261 0.42352 0.42459 0.42680 0.43047 0.43186 0.43996 0.44024 0.44414 0.45445 0.45739 0.45749 0.45753 0.45753 0.45756 0.45785 0.46413 0.46445 0.46496 0.46511 0.46558 0.46705 0.46754 0.46867 0.46963 0.47394 0.48120 0.49988 0.51910 0.54275 0.57701 RFO step: Lambda=-3.96213569D-08. 1 2 3 0.00169836 0.00000132 0.00000000 0.00000056 0.00000001 0.00000001 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 R42 R43 R44 R45 R46 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 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 3.88587 3.31844 3.31841 3.31557 2.70034 2.70070 2.70051 2.63947 1.91873 1.91873 2.63952 1.91870 1.91871 2.63954 1.91872 1.91870 2.66881 2.66556 2.66935 2.66570 2.66887 2.66534 2.65926 2.06862 2.65883 2.06860 2.65929 2.06905 2.66087 2.06809 2.66111 2.06815 2.66082 2.06822 2.69668 2.69500 2.69667 2.69482 2.69646 2.69495 2.07263 2.07264 2.07264 2.07242 2.07240 2.07247 2.08016 2.07780 2.07917 1.71506 1.71587 1.71728 2.10946 2.10851 2.11202 2.10912 2.10949 2.06422 2.10934 2.10904 2.06444 2.10931 2.10908 2.06431 2.09066 2.08174 2.10812 2.09453 2.07830 2.10744 2.09865 2.07419 2.10789 2.08687 2.08258 2.11373 2.08698 2.08272 2.11348 2.08684 2.08369 2.11266 2.08853 2.08474 2.10991 2.08898 2.08548 2.10872 2.08867 2.08475 2.10977 2.10503 2.10614 2.07201 2.10521 2.10630 2.07167 2.10556 2.10600 2.07162 2.10605 2.08795 2.08917 2.10653 2.08750 2.08914 2.10636 2.08775 2.08907 2.10476 2.08856 2.08986 2.10473 2.08849 2.08995 2.10494 2.08842 2.08981 0.89445 -3.11936 -1.37744 0.90901 -1.36193 -3.10264 0.84115 3.11370 -1.42947 1.44323 -1.77611 1.37677 -1.84621 1.33322 -1.88308 -0.01325 3.12908 -3.12579 0.01654 -3.12161 0.02078 -0.00977 3.13262 -3.12102 0.02136 -0.01354 3.12884 3.05695 -0.08624 -0.00570 3.13430 -3.05441 0.08869 0.00864 -3.13145 3.05699 -0.08815 -0.00184 3.13621 -3.05243 0.08834 0.00716 -3.13526 3.06356 -0.07880 -0.00187 3.13896 -3.05826 0.08182 0.00822 -3.13489 0.00028 -3.13755 -3.13968 0.00567 -0.00322 -3.14020 -3.14121 0.00500 -0.00302 -3.14056 3.13934 0.00181 -0.00618 3.13907 3.13389 -0.00405 -0.00744 3.13854 3.13498 -0.00222 -0.00972 3.13783 3.13341 -0.00223 -3.13878 -0.00094 0.00209 3.13993 -3.14144 -0.00350 0.00087 3.13881 -3.13790 -0.00093 0.00291 3.13988 -3.13992 -0.00272 0.00246 3.13966 -3.13929 -0.00176 0.00153 3.13906 -3.13749 -0.00185 0.00488 3.14051 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00006 0.00002 0.00001 0.00007 -0.00026 0.00019 0.00013 0.00021 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00005 -0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00007 0.00009 0.00002 0.00008 -0.00010 -0.00005 -0.00007 0.00012 -0.00003 0.00002 0.00002 -0.00002 0.00007 -0.00005 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00004 -0.00007 0.00003 -0.00003 0.00002 0.00001 0.00069 0.00082 0.00057 0.00159 0.00147 0.00144 0.00100 0.00114 0.00112 -0.00063 -0.00080 -0.00062 -0.00032 -0.00054 -0.00067 -0.00010 -0.00034 0.00019 -0.00005 -0.00007 -0.00020 -0.00012 -0.00025 -0.00021 -0.00010 0.00008 0.00018 -0.00017 -0.00039 0.00001 -0.00021 0.00035 0.00019 0.00017 0.00002 0.00052 0.00052 0.00021 0.00021 -0.00047 -0.00059 -0.00017 -0.00028 -0.00009 -0.00018 0.00004 -0.00005 0.00017 -0.00012 0.00004 -0.00024 -0.00025 -0.00015 -0.00003 0.00007 -0.00003 -0.00006 -0.00003 -0.00006 -0.00005 -0.00002 0.00004 0.00008 -0.00011 -0.00008 0.00004 0.00007 -0.00005 0.00005 0.00006 0.00016 -0.00012 -0.00011 0.00017 0.00018 0.00006 -0.00004 0.00030 0.00020 0.00012 0.00009 -0.00012 -0.00015 -0.00031 -0.00028 -0.00018 -0.00015 0.00035 0.00025 0.00022 0.00012 0.00009 0.00005 -0.00002 -0.00005 0.00000 -0.00001 0.00010 0.00010 -0.00014 -0.00017 -0.00002 -0.00031 0.00005 0.00013 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00005 -0.00004 -0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00007 0.00000 0.00001 0.00006 -0.00024 0.00022 0.00014 0.00020 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00007 0.00004 0.00007 -0.00002 -0.00002 -0.00005 -0.00001 0.00004 -0.00002 -0.00008 0.00010 0.00003 0.00007 -0.00010 -0.00006 -0.00008 0.00014 -0.00003 0.00001 0.00002 -0.00002 0.00007 -0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00003 0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00001 0.00095 0.00109 0.00086 0.00118 0.00104 0.00102 0.00108 0.00121 0.00119 -0.00095 -0.00113 -0.00078 -0.00040 0.00056 0.00041 -0.00008 -0.00034 0.00021 -0.00005 -0.00006 -0.00021 -0.00013 -0.00028 -0.00024 -0.00014 0.00009 0.00019 -0.00018 -0.00042 0.00001 -0.00023 0.00037 0.00020 0.00019 0.00001 0.00060 0.00061 0.00021 0.00022 -0.00056 -0.00067 -0.00017 -0.00028 -0.00017 -0.00027 -0.00001 -0.00011 0.00023 -0.00002 0.00008 -0.00017 -0.00027 -0.00016 -0.00003 0.00008 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 0.00000 0.00008 0.00011 -0.00013 -0.00010 0.00004 0.00008 -0.00006 0.00006 0.00005 0.00016 -0.00011 -0.00011 0.00015 0.00015 0.00007 -0.00004 0.00032 0.00021 0.00014 0.00010 -0.00012 -0.00015 -0.00033 -0.00030 -0.00019 -0.00016 0.00038 0.00026 0.00023 0.00012 0.00010 0.00007 0.00000 -0.00003 -0.00003 -0.00003 0.00007 0.00007 3.88573 3.31827 3.31839 3.31526 2.70040 2.70083 2.70056 2.63948 1.91873 1.91874 2.63953 1.91870 1.91871 2.63953 1.91872 1.91870 2.66884 2.66551 2.66933 2.66570 2.66891 2.66529 2.65923 2.06861 2.65885 2.06858 2.65924 2.06904 2.66091 2.06808 2.66114 2.06815 2.66086 2.06821 2.69672 2.69498 2.69668 2.69480 2.69652 2.69492 2.07263 2.07264 2.07264 2.07242 2.07240 2.07246 2.08022 2.07787 2.07917 1.71507 1.71593 1.71704 2.10968 2.10865 2.11223 2.10913 2.10951 2.06419 2.10937 2.10902 2.06442 2.10931 2.10912 2.06427 2.09068 2.08167 2.10817 2.09459 2.07828 2.10742 2.09860 2.07418 2.10793 2.08686 2.08250 2.11383 2.08702 2.08279 2.11337 2.08679 2.08360 2.11280 2.08850 2.08476 2.10993 2.08896 2.08555 2.10867 2.08868 2.08478 2.10973 2.10501 2.10616 2.07202 2.10523 2.10632 2.07163 2.10552 2.10603 2.07164 2.10605 2.08800 2.08914 2.10653 2.08750 2.08914 2.10639 2.08779 2.08900 2.10476 2.08858 2.08983 2.10478 2.08842 2.08998 2.10491 2.08845 2.08982 0.89540 -3.11826 -1.37658 0.91019 -1.36089 -3.10162 0.84223 3.11491 -1.42828 1.44228 -1.77724 1.37599 -1.84661 1.33378 -1.88267 -0.01332 3.12875 -3.12558 0.01649 -3.12167 0.02057 -0.00990 3.13234 -3.12126 0.02122 -0.01346 3.12902 3.05677 -0.08666 -0.00568 3.13407 -3.05403 0.08889 0.00883 -3.13144 3.05759 -0.08755 -0.00162 3.13643 -3.05298 0.08768 0.00699 -3.13554 3.06339 -0.07906 -0.00188 3.13885 -3.05802 0.08181 0.00830 -3.13506 0.00001 -3.13771 -3.13971 0.00575 -0.00325 -3.14026 -3.14124 0.00493 -0.00305 -3.14056 3.13942 0.00192 -0.00631 3.13897 3.13393 -0.00398 -0.00750 3.13859 3.13504 -0.00206 -0.00982 3.13772 3.13356 -0.00208 -3.13871 -0.00099 0.00242 3.14014 -3.14131 -0.00340 0.00075 3.13866 -3.13823 -0.00123 0.00272 3.13972 -3.13954 -0.00245 0.00269 3.13978 -3.13919 -0.00169 0.00153 3.13903 -3.13752 -0.00188 0.00495 3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.007299 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.415782e-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 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 2 3 4 5 9 10 11 18 39 40 19 41 42 20 43 44 12 15 13 16 14 17 21 27 22 28 23 29 24 30 25 31 26 32 21 24 22 25 23 26 33 34 35 36 37 38 2.0563 1.756 1.756 1.7545 1.429 1.4291 1.429 1.3967 1.0153 1.0154 1.3968 1.0153 1.0153 1.3968 1.0153 1.0153 1.4123 1.4106 1.4126 1.4106 1.4123 1.4104 1.4072 1.0947 1.407 1.0947 1.4072 1.0949 1.4081 1.0944 1.4082 1.0944 1.408 1.0945 1.427 1.4261 1.427 1.426 1.4269 1.4261 1.0968 1.0968 1.0968 1.0967 1.0967 1.0967 -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 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 1 1 1 3 3 4 2 2 2 18 18 39 19 19 41 20 20 43 3 3 12 4 4 13 5 5 14 9 9 21 10 10 22 11 11 23 9 9 24 10 10 25 11 11 26 6 6 21 7 7 22 8 8 23 12 12 18 13 13 19 14 14 20 15 15 18 16 16 19 17 17 20 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 9 10 11 39 40 40 41 42 42 43 44 44 12 15 15 13 16 16 14 17 17 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 21 24 24 22 25 25 23 26 26 18 33 33 19 34 34 20 35 35 18 36 36 19 37 37 20 38 38 119.1843 119.049 119.1278 98.2655 98.3123 98.3929 120.8633 120.8086 121.0101 120.8435 120.865 118.2713 120.8564 120.8389 118.2835 120.8544 120.8413 118.2764 119.7859 119.2749 120.7865 120.0076 119.0776 120.7477 120.2438 118.8421 120.7733 119.5689 119.3231 121.1079 119.5753 119.331 121.0934 119.5674 119.3864 121.0463 119.6639 119.447 120.8891 119.6897 119.4894 120.8208 119.6719 119.4473 120.8807 120.6096 120.6731 118.7173 120.6199 120.6821 118.6981 120.6398 120.6649 118.6952 120.668 119.6309 119.7007 120.6955 119.6048 119.6991 120.6855 119.6194 119.6947 120.5938 119.6658 119.7401 120.5922 119.6619 119.7455 120.6045 119.6576 119.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 39 39 40 40 41 41 42 42 43 43 44 44 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 5 5 17 17 5 5 14 14 9 9 27 27 10 10 28 28 11 11 29 29 9 9 30 30 10 10 31 31 11 11 32 32 6 6 24 24 6 6 21 21 7 7 25 25 7 7 22 22 8 8 26 26 8 8 23 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 3 3 3 4 4 4 5 5 5 9 9 10 10 11 11 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 9 9 9 10 10 10 11 11 11 12 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-179.9039 -0.1556 0.1409 179.8893 -179.868 -0.1006 0.0878 179.8551 -179.7647 -0.1062 0.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 369.2496609999997 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8.190981 4.330453 3.864957 7.068811 0.000000 4.042233 3.806057 5.046525 2.662232 4.804707 10.411115 4.631090 7.290122 6.329085 2.169689 4.905474 7.282752 3.439683 4.399322 6.904595 1.094418 6.033942 9.047383 3.458160 6.291484 8.588589 3.922508 5.197431 8.272107 2.181748 6.642960 7.144293 4.331215 3.748133 6.450201 0.000000 4.125910 3.832752 4.758153 5.100221 2.656225 7.051525 10.497180 4.631461 4.779652 6.395669 2.169088 4.334643 7.289446 3.439249 5.812614 7.042903 1.094453 6.072699 9.129353 3.458638 5.071719 8.611858 3.922672 6.384103 8.407036 2.182269 3.813348 7.093753 4.331254 6.402921 6.643213 0.000000 6.400412 5.594752 4.623877 6.968335 5.144827 2.693224 11.463145 9.634880 3.429758 7.929320 6.126429 2.170112 7.902733 7.423410 3.925492 9.162244 6.026063 2.188674 10.237803 8.403027 1.096789 9.123352 8.455733 3.450755 10.236800 7.258728 2.515103 7.083067 7.747159 5.019691 9.388730 5.184915 0.000000 6.343244 5.558072 5.084030 4.626490 6.946315 9.601633 2.693413 11.580734 6.077682 3.429739 7.960554 7.321951 2.169633 7.983441 6.051631 3.925017 9.186065 8.366145 2.188659 10.334016 8.365885 1.096796 9.233693 7.279660 3.450484 10.294139 7.604833 2.514203 7.176197 5.282232 5.019273 9.378104 9.338173 0.000000 6.219169 5.538632 6.977590 5.144272 4.629467 11.474900 9.697097 2.693626 7.936801 6.149721 3.429715 7.981561 7.436426 2.170006 9.107712 6.082913 3.925156 10.248013 8.456512 2.188508 9.195141 8.484934 1.096792 10.190250 7.327295 3.450404 7.228294 7.739313 2.514030 9.285882 5.257892 5.019431 9.456487 9.478509 0.000000 5.754577 5.778468 4.617493 7.066423 6.616871 2.694234 9.526272 11.719483 3.429775 7.299152 7.820907 3.926989 6.862046 8.988542 2.171159 8.357437 8.046567 2.188206 8.626014 10.403139 3.451055 7.584575 10.203938 1.096676 8.964910 9.387037 5.021427 6.201129 9.047852 2.512734 8.867715 7.318375 4.361261 7.550829 11.119919 0.000000 5.837220 5.814532 6.634185 4.615402 7.089035 11.838719 2.694419 9.681184 7.878481 3.430137 7.372332 9.046756 3.926987 6.882193 8.131947 2.171225 8.505770 10.507099 2.188171 8.761405 10.286504 3.450831 7.644909 9.493179 1.096666 9.138682 9.083070 5.021427 6.136103 7.403672 2.511685 9.040086 11.201149 4.361148 7.570670 9.877214 0.000000 5.861985 5.831911 7.058132 6.712588 4.612314 9.404625 11.979967 2.694027 7.255174 7.979037 3.429683 6.820597 9.103071 3.926791 8.279640 8.300202 2.171068 8.523167 10.638703 2.188173 7.511607 10.363770 3.450734 8.860542 9.668415 1.096702 6.195053 9.090210 5.021482 8.788796 7.617661 2.512478 7.483456 11.251787 4.361010 9.756351 10.090624 0.000000 7.677829 7.327288 6.237223 8.793608 7.268594 1.015347 12.571200 11.728595 4.828314 9.526299 8.274221 4.066953 9.314032 9.617868 4.562978 10.722168 8.082555 2.106186 11.482612 10.525217 2.667879 10.349443 10.652775 3.376102 11.636793 9.289897 4.794199 8.488419 9.938698 5.524232 11.040253 7.130856 2.475342 10.406949 11.680412 3.706571 12.591428 9.387751 0.000000 7.471284 7.384967 6.236451 8.825955 7.730799 1.015351 11.908691 12.464435 4.829323 9.324002 8.827272 4.563899 8.979618 10.138349 4.068621 10.457188 8.757835 2.106406 10.941936 11.217167 3.376491 9.841831 11.248783 2.668942 11.210705 10.023408 5.526594 8.209341 10.369597 4.793647 10.867734 7.843161 3.705641 9.811584 12.252785 2.477647 12.141562 10.187952 1.743119 0.000000 7.504178 7.395993 7.721855 6.236439 8.833362 12.555404 1.015334 12.067878 8.856256 4.829912 9.385622 10.147055 4.563941 9.026199 8.839491 4.068745 10.568859 11.292362 2.106329 11.075623 11.282919 3.376507 9.929619 10.123647 2.668968 11.354599 10.342344 5.526399 8.205404 7.950482 4.792944 10.984566 12.273427 3.705758 9.887384 10.321510 2.477867 12.312637 13.395501 12.721771 0.000000 7.668833 7.317111 7.236852 6.238525 8.787245 11.769693 1.015338 12.717743 8.270880 4.828836 9.574845 9.575514 4.066904 9.379904 8.147548 4.562987 10.793700 10.555217 2.106155 11.603561 10.630654 2.668008 10.453548 9.364892 3.376087 11.742571 9.853976 4.793774 8.533616 7.245561 5.523754 11.097473 11.634546 2.475531 10.521879 9.507692 3.706756 12.708273 12.625872 11.894196 1.743208 0.000000 7.460971 7.399528 8.822923 7.807071 6.235336 11.816675 12.720436 1.015342 9.292227 8.967509 4.829336 8.979723 10.243970 4.563980 10.373030 8.991752 4.068316 10.865307 11.443998 2.106327 9.816076 11.401566 3.376582 11.107832 10.292366 2.668665 8.262318 10.410245 5.526388 10.762894 8.119261 4.793123 9.811313 12.382176 3.705959 12.009035 10.513794 2.477234 11.819141 12.604196 12.904665 13.549911 0.000000 7.577358 7.309256 8.796979 7.315832 6.239741 12.525743 11.919152 1.015333 9.511926 8.372448 4.828798 9.353346 9.691712 4.067486 10.646840 8.254016 4.563025 11.444742 10.692902 2.106188 10.371849 10.763695 2.668400 11.554504 9.490064 3.376009 8.589774 9.964188 4.794097 10.928882 7.335215 5.524169 10.468523 11.774473 2.476054 12.473923 9.632880 3.706356 12.608460 13.318227 12.043886 12.780171 1.743145 0.000000 0.1449841 0.1403376 0.0770757 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 15788 LenP2D= 46408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1823.81624833546 -1823.93569314467 -0.119444809210 -1824.27334988960 -0.337656744924 -1824.26065865628 0.012691233314 -1824.35729317122 -0.096634514937 -1824.36401518361 -0.006722012387 -1824.36474260607 -0.000727422463 -1824.36480524796 -0.000062641889 -1824.36481647406 -0.000011226100 -1824.36494985601 -0.000133381949 -1824.36495908289 -0.000009226886 -1824.36495605332 0.000003029571 -1824.36496004126 -0.000003987940 -1824.36496012376 -0.000000082498 -1824.36496012739 -0.000000003633 -1824.36496012762 -0.000000000232 -1824.36496012753 0.000000000094 -1824.36496012766 -0.000000000130 -1824.36496013 18 1.818883300689e+03 -9.463192605082e+03 3.233166775936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61631045e-02 1.52488013e-01 -1.69650361e-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 41 42 43 44 16 15 8 8 8 7 7 7 6 6 6 6 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 0.003619582 0.003312099 0.045019759 0.000511102 0.004416215 0.033059127 -0.029876771 -0.016689411 -0.033573284 0.024742857 -0.028079466 -0.031097889 0.006911893 0.028702163 -0.038023145 0.001142158 -0.010234469 -0.001312217 0.008571818 0.004560028 -0.001072732 -0.009507019 0.003989187 -0.001788933 0.001747471 0.027638182 0.005099655 -0.019271821 -0.004137925 0.005570728 0.015132757 -0.011258552 0.005465771 0.009541015 0.010547160 0.003100550 -0.017727861 0.001868637 0.008205924 0.005900295 -0.015198885 0.005829872 -0.009999856 -0.006537972 -0.001734982 0.008628590 -0.007311508 -0.006011773 0.001717605 0.011935554 -0.003708103 -0.004840406 0.038441911 0.004531431 -0.033676893 -0.018894888 0.003403497 0.035706186 -0.014265456 0.006134192 0.012832322 -0.005056007 0.001039609 0.000461952 0.011526600 0.005509182 -0.010600160 -0.008819739 0.002680858 -0.011629716 -0.007427887 -0.004095467 0.009811314 -0.007014247 -0.007320634 -0.000204201 0.013371742 -0.006306831 0.004840521 -0.005804731 -0.000329952 0.004707753 0.006161192 0.001948222 -0.007921599 -0.001290331 0.000038525 -0.003041689 -0.005177904 -0.001146405 0.005544456 -0.000312646 -0.002524868 -0.002881790 0.005057790 -0.001889412 0.004181679 0.004115480 0.001447463 -0.004864997 0.001751066 0.003003920 0.001502840 -0.005350049 0.002243273 -0.005176134 0.002918548 -0.000643613 -0.001158968 -0.005300920 -0.002368557 0.005178695 0.002879955 -0.001197488 0.000888271 0.003518810 0.000771235 -0.001805890 0.003344792 0.000162272 -0.002580770 -0.002658065 -0.000388299 -0.003445801 -0.000711511 0.001074533 0.003798278 -0.000147863 0.000100929 0.002590931 -0.002376677 0.001094057 0.045019759 0.012228195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1824.41122605003 -1824.41164756876 -0.000421518724 -1824.41164505611 0.000002512651 -1824.41165060803 -0.000005551924 -1824.41130307887 0.000347529156 -1824.41131392881 -0.000010849937 -1824.41130628993 0.000007638880 -1824.41131505215 -0.000008762215 -1824.41131532913 -0.000000276988 -1824.41131533256 -0.000000003423 -1824.41131533312 -0.000000000562 -1824.41131533318 -0.000000000057 -1824.41131533310 0.000000000081 -1824.41131533 13 1.816821744873e+03 -9.298774490150e+03 3.152964737005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.051445 -76.495300 -18.791274 -18.791082 -18.790995 -14.006538 -14.006259 -14.006255 -9.949011 -9.948715 -9.948683 -9.947691 -9.947514 -9.947425 -9.900864 -9.900823 -9.900799 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0.107239 0.107316 0.114263 0.114575 0.116981 0.150963 0.151208 0.152937 0.155525 0.156536 0.162053 0.163804 0.164012 0.167065 0.170345 0.170960 0.177755 0.187054 0.202375 0.203597 0.227492 0.229484 0.229835 0.246279 0.246615 0.254724 0.278908 0.281317 0.281618 0.282035 0.288676 0.288825 0.308900 0.310409 0.310880 0.320177 0.321113 0.321625 0.333136 0.340151 0.340579 0.344726 0.348399 0.348980 0.354873 0.356680 0.357337 0.366258 0.366436 0.374739 0.389258 0.391995 0.393561 0.396143 0.402369 0.402671 0.402746 0.408142 0.408856 0.409310 0.413142 0.414502 0.419207 0.427185 0.429008 0.429958 0.432347 0.433540 0.444248 0.446180 0.446227 0.458363 0.468428 0.468799 0.476718 0.484601 0.485867 0.495458 0.498138 0.498680 0.512054 0.517806 0.517925 0.518184 0.527396 0.582121 0.587204 0.608926 0.610475 0.624268 0.625418 0.628016 0.635779 0.640170 0.641339 0.646288 0.655841 0.656885 0.664716 0.665423 0.668381 0.673144 0.695545 0.698889 0.712332 0.739984 0.742152 0.742461 0.790985 0.794293 0.797479 0.806785 0.807143 0.812911 0.872028 0.877651 0.886244 0.904295 0.905204 0.909202 0.924953 0.927116 0.930099 0.942521 0.958678 0.962095 0.967571 0.972106 0.974177 1.007399 1.015928 1.020980 1.037098 1.052286 1.056202 1.064266 1.082681 1.087723 1.138749 1.147952 1.149228 1.166647 1.177800 1.180180 1.183964 1.210137 1.218071 1.273494 1.338710 1.352147 1.354550 1.404519 1.405374 1.435390 1.463287 1.467066 1.470097 1.704654 1.708724 1.816668 4.580046 4.724683 4.725529 5.150863 5.153091 5.219698 6.278067 7.315857 22.272439 22.272834 22.273768 22.530297 22.531641 22.531862 22.583044 22.583428 22.584205 22.627991 22.630583 22.630896 22.699917 22.700455 22.704431 22.777430 22.777993 22.778886 31.493425 31.493602 31.494193 41.528821 41.530279 41.589511 166.646804 191.503466 121.096285 106.132959 29.116548 29.116564 29.116583 22.047165 22.047167 22.047167 15.958147 15.958126 15.958135 15.957528 15.957512 15.957527 15.954936 15.954963 15.954947 15.954825 15.954802 15.954782 15.955243 15.955146 15.955600 15.955692 15.955367 15.955471 18.393105 15.610919 17.448593 17.469833 17.469864 14.675089 14.678021 14.678123 2.502681 2.657216 2.657755 1.849657 1.849573 1.850887 1.628496 1.636679 1.636485 2.092963 1.603619 1.604491 1.606582 1.851822 1.851831 2.082024 2.056091 1.406444 1.406279 1.433451 1.747422 1.749277 1.748179 1.357284 1.348430 1.354234 1.346601 1.383453 1.344029 1.807003 1.808307 2.041864 1.489932 1.485663 1.459984 1.376273 1.374974 1.480602 1.569923 1.555826 1.236056 1.236295 1.219056 1.672292 1.179029 1.372199 1.365381 1.570533 1.580711 1.690230 1.464569 1.463292 1.591498 1.961210 1.911724 1.891582 1.807479 1.803400 1.945157 1.145501 1.142736 1.142027 1.833446 1.837470 1.656788 1.621111 1.623072 3.120905 1.519970 1.498655 1.379425 2.020963 2.000194 1.823571 2.116132 2.117588 2.184324 1.300167 1.300066 1.901361 1.557688 1.556652 1.649320 1.187551 1.187961 1.188910 1.665782 1.672436 1.568609 1.514599 1.455404 1.410719 1.638514 1.526944 1.289717 1.373933 1.378352 1.498991 1.436352 1.438784 2.106258 1.567291 2.104459 2.113941 0.928601 0.930458 0.938160 1.426717 1.420695 2.235340 1.293334 1.359557 1.410764 1.357106 1.316667 1.310116 1.252015 1.317054 1.299536 1.401835 1.467721 1.397352 1.342891 1.399692 1.395018 1.570531 1.552735 1.552761 1.890370 1.816903 1.801404 1.885112 1.897368 1.658170 1.617311 1.629625 1.658274 1.591401 2.028281 2.058774 2.017875 2.060902 2.031618 2.081559 1.917194 1.871378 1.959070 1.818847 1.998125 2.067162 2.109296 2.008192 2.285817 2.346148 2.347246 2.157283 1.960421 1.946372 2.098127 2.154641 2.152612 1.623683 1.754911 1.739964 2.542378 2.156683 2.054846 2.030488 2.194269 2.370074 2.415088 2.540027 2.558062 2.839710 2.672268 2.847541 2.219911 2.742830 2.736400 2.547670 2.211479 2.327897 2.167806 2.674548 2.631414 2.526204 2.297440 2.231079 2.517679 2.254180 2.229264 2.361731 2.619948 2.739772 2.707481 2.792318 2.787108 2.684015 2.722930 2.791811 2.822363 3.145660 3.140334 3.117948 2.875804 2.888522 2.887885 2.877718 2.938213 2.937872 2.948951 2.944449 2.952146 3.019675 3.056765 3.049066 2.884323 3.095254 3.087711 3.073930 3.145436 3.111415 2.512179 2.558016 2.584463 2.571221 2.698798 2.665300 2.710883 2.651303 2.694042 3.093339 2.718669 2.691007 2.698189 3.452312 3.472103 3.461065 3.036860 3.024716 2.983709 5.246480 5.244801 5.482423 11.812743 11.469276 11.468783 13.832487 13.832333 13.772035 25.430379 29.522129 57.410080 57.410084 57.409636 57.407945 57.407778 57.407572 57.407547 57.407563 57.407448 57.391038 57.391233 57.391211 57.396711 57.396804 57.396453 57.381856 57.381873 57.381908 80.071041 80.071044 80.070918 105.842816 105.842733 105.840957 431.482702 494.990609 1.816821744873D+03 PT23066.700S 2017-07-28T22:08:41.000+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 37 38 39 40 41 42 43 44 S P O O O N N N C C C C 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 -0.095686 0.655991 -0.500638 -0.501600 -0.501552 -0.709389 -0.710151 -0.709141 0.417383 0.432464 0.418795 -0.314274 -0.307101 -0.312180 -0.372768 -0.374237 -0.376272 0.541266 0.541340 0.540614 -0.425070 -0.450113 -0.425759 -0.401508 -0.404596 -0.401327 0.272078 0.283927 0.281538 0.250342 0.251675 0.247878 0.224692 0.226068 0.225840 0.226044 0.226563 0.226421 0.301308 0.299687 0.299002 0.300922 0.299719 0.301805 0.00000 -14.00654 -14.00626 -14.00626 -9.94901 -9.94872 -9.94868 -9.94769 -9.94751 -9.94742 -9.90086 -9.90082 -9.90080 -9.89939 -9.89917 -9.89880 -9.89835 -9.89825 -9.89824 -9.89819 -9.89808 -9.89800 -7.65191 -6.46354 -5.67818 -5.66458 -5.66456 -4.67987 -4.67969 -4.67965 -0.97106 -0.93458 -0.93422 -0.83848 -0.83823 -0.83817 -0.75889 -0.75343 -0.75329 -0.68486 -0.67270 -0.67260 -0.67239 -0.64855 -0.64842 -0.64353 -0.57801 -0.55770 -0.55764 -0.55604 -0.54140 -0.54122 -0.51185 -0.47870 -0.47836 -0.47338 -0.47324 -0.47281 -0.47065 -0.46215 -0.46211 -0.41139 -0.39575 -0.39547 -0.39503 -0.38934 -0.38910 -0.38366 -0.37468 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74115 1.22721 0.97905 1.00865 1.08991 0.90816 1.80444 1.80444 1.78391 0.21083 0.21081 0.21391 0.76265 0.76283 0.50469 0.89500 0.89386 0.39475 0.74243 1.22701 0.95779 1.02289 1.04778 0.51820 1.82672 1.82674 1.83023 0.16695 0.16696 0.16301 0.50418 0.50424 0.59381 0.40810 0.41144 0.29382 1.13243 0.85929 0.94294 0.95214 1.18874 1.00453 1.20873 0.47263 0.27135 0.46954 1.13243 0.85929 0.94326 0.95190 1.12840 1.07492 1.19818 0.37789 0.36647 0.46720 1.13243 0.85929 0.94306 0.95143 0.97739 1.23525 1.18960 0.26199 0.48431 0.46551 1.15902 0.83143 0.80956 0.75645 1.06903 0.95016 1.13780 0.34517 0.19654 0.44250 1.15902 0.83143 0.80955 0.75639 0.96400 1.03232 1.16069 0.20990 0.29946 0.47497 1.15902 0.83143 0.80953 0.75643 0.97709 1.00301 1.17694 0.23180 0.25459 0.49799 1.17441 0.81411 0.76459 0.33063 0.92130 0.72776 0.89062 0.00038 -0.05298 0.09068 1.17441 0.81411 0.76470 0.33073 0.79702 0.86097 0.88159 -0.06097 -0.01741 0.11680 1.17441 0.81411 0.76501 0.32930 0.75441 0.90765 0.87745 -0.03893 -0.06500 0.13696 1.17439 0.81408 0.75566 0.53571 0.87580 0.91385 0.82496 0.18129 0.01671 0.21207 1.17439 0.81408 0.75561 0.53552 0.90007 0.90742 0.80786 0.01497 0.17101 0.21932 1.17439 0.81408 0.75528 0.53564 0.92162 0.89713 0.79734 0.09084 0.09588 0.22352 1.17440 0.81408 0.75519 0.53614 0.86790 0.92822 0.81668 0.16731 0.07913 0.18807 1.17440 0.81409 0.75498 0.53734 0.93998 0.87198 0.80091 0.14596 0.09275 0.19920 1.17440 0.81409 0.75496 0.53823 0.89789 0.92443 0.79079 0.04981 0.18147 0.20697 1.17445 0.81415 0.76992 0.31150 0.88724 0.82956 0.83723 -0.09405 -0.07049 0.03252 1.17445 0.81415 0.76987 0.31153 0.86448 0.86878 0.82092 -0.11936 -0.08784 0.07455 1.17444 0.81415 0.76985 0.31134 0.83220 0.91125 0.81088 -0.06028 -0.17350 0.10079 1.17432 0.81418 0.74494 0.53291 0.87057 0.91833 0.84328 0.14401 0.14929 0.19534 1.17432 0.81418 0.74490 0.53383 0.92461 0.87295 0.83457 0.18355 0.08957 0.21539 1.17432 0.81418 0.74497 0.53363 0.89481 0.90797 0.82912 0.09700 0.16090 0.22903 1.17432 0.81420 0.74520 0.52958 0.87619 0.90570 0.85092 0.16132 0.10792 0.22001 1.17432 0.81420 0.74518 0.52938 0.89186 0.89917 0.84177 0.06022 0.19311 0.23692 1.17432 0.81420 0.74525 0.52936 0.91224 0.88540 0.83506 0.17367 0.07011 0.24651 0.50957 0.22717 0.50933 0.22417 0.50945 0.22449 0.51144 0.23926 0.51164 0.24092 0.51157 0.24049 0.51477 0.26712 0.51476 0.26714 0.51476 0.26735 0.51479 0.26716 0.51484 0.26721 0.51483 0.26730 0.49570 0.19919 0.49567 0.19933 0.49570 0.19946 0.49569 0.19913 0.49569 0.19946 0.49570 0.19916 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 41 42 43 44 S P O O O N N N C C C C 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 -0.196252 0.787694 -0.502326 -0.499959 -0.500261 -0.697661 -0.697732 -0.697826 0.338494 0.338053 0.344626 -0.304515 -0.300262 -0.305710 -0.327123 -0.331578 -0.333033 0.507982 0.508466 0.508881 -0.387162 -0.387867 -0.385927 -0.385353 -0.386127 -0.386102 0.263261 0.266498 0.266061 0.249298 0.247436 0.247938 0.218103 0.218104 0.217890 0.218049 0.217951 0.217871 0.305107 0.305005 0.304839 0.305182 0.304849 0.305139 0.00000 1.49574650e-02 7.64771855e-02 3.66596099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0380 0.1944 0.9318 0.9526 -103.7527 -104.0093 -177.6086 1.0149 -1.4955 -0.5669 24.7042 24.4475 -49.1517 1.0149 -1.4955 -0.5669 111.1371 164.1349 -50.6444 -93.5093 -168.2681 43.3473 -4.2312 3.8438 44.8797 -0.7572 -5565.5928 -5522.0755 -898.3509 30.0370 354.7750 -54.0585 -67.5360 56.4973 -0.8195 -1901.9930 -1675.2959 -1592.6044 47.4485 -337.6603 -26.0160 0 -1824.4113153 7.182E-9 1.748E-5 18.3669632,18.1761516,-36.5431148,0.7545805,-1.1118939,-0.4214669 C01 [X(C18H18N3O3P1S1)] 0.0149575 0.0764772 0.3665961 @ 0.000003678 0.000006514 0.000010956 -0.000019426 -0.000014050 -0.000036997 -0.000004001 -0.000051927 0.000007851 0.000080451 0.000051584 0.000052342 -0.000016505 -0.000007189 -0.000018567 0.000004522 0.000007650 0.000006729 -0.000006469 -0.000004983 0.000011278 0.000007626 -0.000003623 -0.000010299 0.000014935 0.000057191 0.000006850 -0.000094762 -0.000034002 -0.000031559 0.000016612 0.000007323 -0.000002737 -0.000010880 -0.000007957 -0.000007201 0.000033945 0.000009733 0.000006671 0.000006027 -0.000005056 -0.000015599 0.000007105 -0.000012462 0.000012275 0.000017873 0.000009898 0.000004753 -0.000020532 -0.000017955 0.000005927 -0.000013344 -0.000013339 -0.000014327 0.000015390 0.000008759 -0.000013089 -0.000008186 0.000008840 0.000008606 0.000000569 -0.000000231 0.000012276 -0.000010091 -0.000007878 0.000010743 -0.000002987 0.000015589 -0.000002121 0.000003521 0.000007955 0.000005015 -0.000014591 0.000004048 -0.000000348 0.000009255 -0.000014700 -0.000012456 -0.000002666 0.000004695 0.000005904 -0.000009315 -0.000013560 0.000003027 -0.000003872 0.000005192 0.000002589 0.000002499 0.000002423 0.000001514 -0.000002480 -0.000004483 -0.000007567 0.000016767 -0.000001189 -0.000005263 -0.000001183 -0.000000081 0.000005469 0.000000622 0.000000126 0.000006605 -0.000004607 0.000001044 -0.000008110 0.000003991 -0.000000383 0.000003269 0.000002354 0.000002520 -0.000000374 -0.000002652 0.000001020 -0.000006225 0.000000007 -0.000000133 0.000005622 0.000002552 -0.000000195 0.000004444 -0.000001620 0.000002793 0.000003124 -0.000000169 0.000000431 0.000004233 -0.000000854 -0.000000930 -0.000008709 0.000000895 0.000000979 -0.000006523 369.2496609999997 AuxInfo=1/0/N:21,24,22,25,23,26,12,15,13,16,14,17,18,19,20,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:44S1P4OOONNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s3;s4;s5;s9;s10;s11;s9;s10;s11;s6;s7;s8;s12s18;s13s19;s14s20;s15s18;s16s19;s17s20;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104278 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18N3O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.2496609999997 0 1 AuxInfo=1/0/N:21,24,22,25,23,26,12,15,13,16,14,17,18,19,20,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:44S1P4OOONNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s3;s4;s5;s9;s10;s11;s9;s10;s11;s6;s7;s8;s12s18;s13s19;s14s20;s15s18;s16s19;s17s20;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27255.inp" -scrdir="/scratch/" chk=000104278-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 000104278 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 32 31 16 16 16 14 14 14 12 12 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 2 2 0 0 0 0 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 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 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| 0.000283 0.000065 0.099088 0.026080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.587120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.5766946105 312 720 312 101 101 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 44 44 44 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 0 0 0 0 369.2496609999997 AuxInfo=1/0/N:21,24,22,25,23,26,12,15,13,16,14,17,18,19,20,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:44S1P4OOONNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s3;s4;s5;s9;s10;s11;s9;s10;s11;s6;s7;s8;s12s18;s13s19;s14s20;s15s18;s16s19;s17s20;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056312 0.000000 3.291457 1.756045 0.000000 3.289177 1.756028 2.655928 0.000000 3.289238 1.754525 2.655727 2.657329 0.000000 7.058980 6.795115 5.654761 8.247591 6.964843 0.000000 7.070691 6.795741 6.945171 5.655508 8.248283 11.734858 0.000000 7.005623 6.794109 8.248081 7.026463 5.655538 11.671475 11.885070 0.000000 3.763427 2.774912 1.428960 4.037652 3.350048 4.228749 8.060434 8.847017 0.000000 3.765845 2.774313 3.339476 1.429149 4.038239 8.868571 4.229418 8.164532 4.702936 0.000000 3.739707 2.775610 4.038209 3.386006 1.429050 8.047437 8.923788 4.229109 4.697554 4.752142 0.000000 4.613140 3.534619 2.457936 4.846306 3.396047 3.738577 9.352302 8.619896 1.412273 5.760871 4.634954 0.000000 4.568407 3.502950 3.346794 2.461101 4.829522 8.598536 3.738686 9.454496 4.599634 1.412562 5.795014 5.765361 0.000000 4.476343 3.486277 4.854395 3.395163 2.463718 9.368233 8.655285 3.738926 5.770419 4.649979 1.412308 5.837557 5.837089 0.000000 4.104908 3.695949 2.450074 4.924753 4.611594 3.738612 8.036315 9.966586 1.410551 5.270644 5.896607 2.454268 4.958630 6.965572 0.000000 4.167156 3.727021 4.626209 2.447828 4.943258 10.043298 3.738743 8.164017 5.938726 1.410629 5.337847 7.006889 2.454113 4.985487 6.414974 0.000000 4.191336 3.742938 4.918163 4.687389 2.444612 7.964616 10.134121 3.738621 5.240170 6.011325 1.410434 4.940513 7.039498 2.454036 6.355716 6.539057 0.000000 5.837627 5.431796 4.258402 6.854333 5.677479 1.396747 10.475008 10.635157 2.832006 7.484705 6.833422 2.462764 7.249087 8.112368 2.461817 8.674014 6.898149 0.000000 5.848047 5.432492 5.659588 4.259116 6.855178 10.688271 1.396771 10.614038 6.845341 2.832648 7.538815 8.098259 2.462901 7.304618 6.961729 2.461827 8.761009 9.382251 0.000000 5.790321 5.431506 6.854989 5.735451 4.259057 10.424103 10.814096 1.396785 7.466578 6.938674 2.832325 7.273297 8.185338 2.462894 8.605248 7.077472 2.461904 9.338843 9.500663 0.000000 5.579716 4.825471 3.740852 6.219964 4.683181 2.452976 10.471687 9.569533 2.436435 7.070333 5.803490 1.407222 6.985189 7.084673 2.828707 8.301378 5.862542 1.427021 9.273142 8.276308 0.000000 5.545853 4.801852 4.639565 3.742886 6.206495 9.568472 2.453121 10.591813 5.779004 2.436565 7.109726 7.020135 1.406993 7.056269 5.900037 2.828225 8.347466 8.270025 1.427017 9.373996 8.162431 0.000000 5.448961 4.789132 6.226113 4.704170 3.744886 10.465491 9.664270 2.453279 7.070082 5.854492 2.436459 7.045798 7.115347 1.407238 8.245289 5.961151 2.828369 9.267873 8.361508 1.426907 8.212590 8.263550 0.000000 5.170441 4.946955 3.736837 6.282678 5.629287 2.452975 9.315490 10.801181 2.436855 6.678045 6.855660 2.830319 6.336111 8.041730 1.408072 7.809586 7.098933 1.426131 8.299605 9.470858 2.454778 7.221852 9.264547 0.000000 5.225388 4.970909 5.635539 3.735688 6.297436 10.889358 2.453024 9.458626 6.896121 2.437353 6.744034 8.073905 2.830327 6.370445 7.171827 1.408200 7.932268 9.547683 1.426037 8.425005 9.317065 2.454450 7.293763 8.548282 0.000000 5.222925 4.982206 6.277699 5.709981 3.733392 9.230770 11.012472 2.452888 6.645819 6.988189 2.436829 6.322634 8.133669 2.830096 7.739188 7.314407 1.408044 8.226786 9.663753 1.426107 7.184776 9.393384 2.454380 8.460986 8.695571 0.000000 4.825420 3.463558 2.675181 4.623568 2.814422 4.633395 9.570447 7.877436 2.169571 5.726807 3.972698 1.094666 5.881998 5.134406 3.438466 6.961085 4.308993 3.461122 8.259507 6.543396 2.184103 7.221367 6.304992 3.924793 8.126822 5.652223 0.000000 4.744263 3.406432 2.728056 2.680254 4.592183 7.799009 4.633223 9.654889 3.889305 2.169909 5.745090 5.001795 1.094659 5.964994 4.292108 3.438486 6.953763 6.463812 3.461081 8.329149 6.181996 2.183737 7.321623 5.623260 3.924803 8.149449 5.151887 0.000000 4.625590 3.378233 4.639558 2.752225 2.685413 9.624594 7.820565 4.633304 5.755994 3.910152 2.170475 5.985675 5.079700 1.094894 6.936151 4.244264 3.438935 8.307807 6.485174 3.460989 7.322594 6.249664 2.183657 8.119836 5.591720 3.924820 5.317102 5.268984 0.000000 3.933072 3.750709 2.665301 4.770360 5.010743 4.631584 7.160050 10.306432 2.169135 4.825551 6.263930 3.439346 4.400961 7.201567 1.094386 5.871323 6.839195 3.458582 6.169462 8.952046 3.922934 5.162803 8.493037 2.182326 6.466720 8.190981 4.330453 3.864957 7.068811 0.000000 4.042233 3.806058 5.046525 2.662232 4.804707 10.411115 4.631090 7.290122 6.329086 2.169690 4.905475 7.282752 3.439684 4.399322 6.904595 1.094418 6.033942 9.047383 3.458161 6.291485 8.588589 3.922508 5.197432 8.272107 2.181747 6.642960 7.144293 4.331216 3.748133 6.450202 0.000000 4.125910 3.832753 4.758152 5.100221 2.656224 7.051525 10.497180 4.631461 4.779651 6.395669 2.169088 4.334642 7.289446 3.439250 5.812614 7.042904 1.094453 6.072698 9.129354 3.458639 5.071718 8.611858 3.922673 6.384102 8.407036 2.182269 3.813347 7.093753 4.331254 6.402921 6.643214 0.000000 6.400413 5.594752 4.623877 6.968335 5.144827 2.693224 11.463146 9.634880 3.429758 7.929320 6.126429 2.170113 7.902733 7.423410 3.925491 9.162245 6.026063 2.188674 10.237803 8.403027 1.096789 9.123352 8.455733 3.450754 10.236801 7.258728 2.515103 7.083067 7.747159 5.019691 9.388731 5.184915 0.000000 6.343244 5.558072 5.084031 4.626491 6.946316 9.601633 2.693413 11.580734 6.077683 3.429739 7.960555 7.321951 2.169633 7.983441 6.051631 3.925017 9.186065 8.366145 2.188660 10.334017 8.365886 1.096797 9.233694 7.279660 3.450484 10.294140 7.604833 2.514203 7.176197 5.282232 5.019273 9.378104 9.338173 0.000000 6.219169 5.538633 6.977591 5.144272 4.629467 11.474900 9.697098 2.693626 7.936802 6.149722 3.429716 7.981561 7.436427 2.170006 9.107712 6.082914 3.925157 10.248013 8.456513 2.188508 9.195142 8.484934 1.096792 10.190250 7.327295 3.450404 7.228295 7.739314 2.514030 9.285883 5.257892 5.019432 9.456488 9.478510 0.000000 5.754578 5.778468 4.617493 7.066424 6.616871 2.694234 9.526273 11.719483 3.429776 7.299152 7.820907 3.926989 6.862046 8.988542 2.171160 8.357438 8.046567 2.188206 8.626015 10.403139 3.451056 7.584576 10.203938 1.096676 8.964911 9.387037 5.021426 6.201129 9.047852 2.512734 8.867716 7.318374 4.361261 7.550830 11.119919 0.000000 5.837219 5.814531 6.634185 4.615402 7.089035 11.838718 2.694420 9.681183 7.878481 3.430137 7.372332 9.046755 3.926987 6.882193 8.131946 2.171224 8.505769 10.507098 2.188171 8.761405 10.286505 3.450831 7.644909 9.493178 1.096666 9.138682 9.083069 5.021428 6.136103 7.403672 2.511684 9.040086 11.201149 4.361149 7.570670 9.877214 0.000000 5.861985 5.831911 7.058132 6.712588 4.612313 9.404625 11.979967 2.694028 7.255174 7.979037 3.429682 6.820596 9.103071 3.926792 8.279640 8.300203 2.171068 8.523166 10.638704 2.188174 7.511606 10.363770 3.450734 8.860541 9.668415 1.096702 6.195053 9.090210 5.021483 8.788796 7.617662 2.512478 7.483456 11.251788 4.361011 9.756350 10.090624 0.000000 7.677829 7.327288 6.237222 8.793608 7.268593 1.015348 12.571200 11.728595 4.828313 9.526299 8.274221 4.066953 9.314032 9.617868 4.562978 10.722168 8.082555 2.106186 11.482612 10.525217 2.667879 10.349442 10.652775 3.376102 11.636793 9.289897 4.794199 8.488418 9.938698 5.524232 11.040253 7.130855 2.475342 10.406949 11.680413 3.706570 12.591428 9.387750 0.000000 7.471284 7.384966 6.236450 8.825955 7.730798 1.015350 11.908691 12.464434 4.829323 9.324001 8.827272 4.563899 8.979618 10.138348 4.068621 10.457189 8.757834 2.106406 10.941936 11.217167 3.376491 9.841831 11.248782 2.668941 11.210705 10.023408 5.526594 8.209341 10.369596 4.793647 10.867734 7.843160 3.705640 9.811584 12.252785 2.477646 12.141561 10.187951 1.743119 0.000000 7.504177 7.395993 7.721855 6.236439 8.833362 12.555404 1.015335 12.067878 8.856257 4.829913 9.385623 10.147055 4.563942 9.026199 8.839491 4.068745 10.568859 11.292361 2.106329 11.075624 11.282919 3.376507 9.929619 10.123647 2.668968 11.354599 10.342344 5.526399 8.205404 7.950482 4.792944 10.984566 12.273427 3.705758 9.887384 10.321510 2.477868 12.312637 13.395501 12.721771 0.000000 7.668833 7.317110 7.236852 6.238525 8.787245 11.769692 1.015337 12.717742 8.270880 4.828836 9.574845 9.575514 4.066904 9.379904 8.147548 4.562987 10.793699 10.555217 2.106154 11.603561 10.630654 2.668008 10.453548 9.364892 3.376087 11.742571 9.853976 4.793774 8.533615 7.245560 5.523754 11.097473 11.634546 2.475531 10.521879 9.507693 3.706756 12.708273 12.625872 11.894195 1.743207 0.000000 7.460971 7.399529 8.822923 7.807071 6.235336 11.816675 12.720436 1.015342 9.292227 8.967509 4.829336 8.979723 10.243971 4.563981 10.373030 8.991752 4.068316 10.865307 11.443999 2.106327 9.816077 11.401566 3.376582 11.107831 10.292366 2.668665 8.262318 10.410246 5.526388 10.762894 8.119262 4.793124 9.811313 12.382177 3.705959 12.009035 10.513794 2.477235 11.819141 12.604195 12.904666 13.549911 0.000000 7.577358 7.309257 8.796979 7.315831 6.239740 12.525743 11.919152 1.015333 9.511926 8.372448 4.828798 9.353345 9.691713 4.067487 10.646840 8.254017 4.563025 11.444742 10.692903 2.106187 10.371849 10.763695 2.668399 11.554503 9.490064 3.376009 8.589774 9.964189 4.794097 10.928882 7.335215 5.524170 10.468523 11.774474 2.476054 12.473923 9.632880 3.706357 12.608460 13.318227 12.043886 12.780171 1.743146 0.000000 C18H18N3O3PS 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 0 0 0 0 369.2496609999997 AuxInfo=1/0/N:21,24,22,25,23,26,12,15,13,16,14,17,18,19,20,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:44S1P4OOONNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s3;s4;s5;s9;s10;s11;s9;s10;s11;s6;s7;s8;s12s18;s13s19;s14s20;s15s18;s16s19;s17s20;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1449841 0.1403376 0.0770757 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= 20100 NPrTT= 101174 LenC2= 15788 LenP2D= 46408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1823.86594029506 -1823.74823785397 0.117702441095 -1824.21190417364 -0.463666319676 -1824.28650799298 -0.074603819331 -1824.38361421380 -0.097106220827 -1824.40375108818 -0.020136874382 -1824.41065510086 -0.006904012675 -1824.41125118927 -0.000596088408 -1824.41129491297 -0.000043723707 -1824.41123686577 0.000058047204 -1824.41124634797 -0.000009482203 -1824.41124379216 0.000002555817 -1824.41124936919 -0.000005577034 -1824.41124995690 -0.000000587707 -1824.41124997038 -0.000000013485 -1824.41124997158 -0.000000001201 -1824.41124997186 -0.000000000275 -1824.41124997183 0.000000000025 -1824.41124997187 -0.000000000042 -1824.41124997 19 1.816822116057e+03 -9.298775672117e+03 3.152965611478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 9.04D+02 1.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.02D+02 3.11D+00. 132 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.31D+00 2.71D-01. 132 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.69D-03 5.04D-03. 106 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 5.70D-07 6.43D-05. 16 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.37D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 8.57D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.019 1.887 368.997 -1.917 -1.240 175.044 658.353 5.444 654.035 -5.112 -4.086 408.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6132.200S 2017-07-28T22:34:31.000+02:00 -88.05143 -76.49529 -18.79127 -18.79108 -18.79098 -14.00654 -14.00626 -14.00625 -9.94901 -9.94872 -9.94867 -9.94770 -9.94750 -9.94742 -9.90086 -9.90081 -9.90080 -9.89938 -9.89917 -9.89878 -9.89835 -9.89825 -9.89823 -9.89819 -9.89807 -9.89798 -7.65190 -6.46354 -5.67817 -5.66455 -5.66455 -4.67987 -4.67969 -4.67965 -0.97106 -0.93457 -0.93422 -0.83848 -0.83823 -0.83816 -0.75889 -0.75343 -0.75328 -0.68486 -0.67270 -0.67260 -0.67238 -0.64855 -0.64841 -0.64352 -0.57800 -0.55770 -0.55763 -0.55604 -0.54140 -0.54121 -0.51184 -0.47869 -0.47836 -0.47338 -0.47324 -0.47281 -0.47064 -0.46215 -0.46210 -0.41139 -0.39575 -0.39547 -0.39503 -0.38933 -0.38910 -0.38366 -0.37468 -0.37400 -0.37027 -0.37016 -0.36935 -0.35056 -0.34192 -0.33949 -0.33905 -0.32376 -0.32358 -0.31347 -0.30819 -0.30781 -0.30617 -0.26475 -0.26222 -0.26065 -0.25446 -0.25315 -0.24673 -0.22064 -0.22047 -0.22012 -0.20282 -0.20257 -0.16946 -0.16456 -0.16440 -0.07722 -0.03338 -0.03265 -0.03096 -0.02078 -0.02018 -0.00464 0.00309 0.00358 0.05070 0.05886 0.05904 0.06428 0.09575 0.09608 0.10599 0.10699 0.10724 0.10732 0.11427 0.11458 0.11699 0.15096 0.15124 0.15294 0.15553 0.15654 0.16206 0.16381 0.16402 0.16707 0.17036 0.17096 0.17776 0.18707 0.20238 0.20361 0.22749 0.22950 0.22983 0.24631 0.24662 0.25474 0.27896 0.28134 0.28166 0.28207 0.28872 0.28887 0.30891 0.31043 0.31089 0.32022 0.32115 0.32162 0.33314 0.34017 0.34059 0.34473 0.34838 0.34901 0.35489 0.35669 0.35735 0.36628 0.36645 0.37476 0.38927 0.39201 0.39357 0.39615 0.40235 0.40269 0.40276 0.40815 0.40887 0.40932 0.41314 0.41456 0.41923 0.42722 0.42902 0.42998 0.43236 0.43355 0.44428 0.44621 0.44624 0.45838 0.46846 0.46880 0.47673 0.48464 0.48585 0.49545 0.49814 0.49868 0.51207 0.51782 0.51794 0.51820 0.52740 0.58211 0.58722 0.60896 0.61047 0.62425 0.62541 0.62804 0.63578 0.64013 0.64137 0.64628 0.65577 0.65689 0.66467 0.66535 0.66843 0.67314 0.69553 0.69887 0.71231 0.74000 0.74217 0.74244 0.79097 0.79431 0.79750 0.80679 0.80714 0.81291 0.87202 0.87761 0.88631 0.90431 0.90522 0.90921 0.92497 0.92712 0.93011 0.94253 0.95868 0.96210 0.96758 0.97211 0.97418 1.00740 1.01595 1.02098 1.03710 1.05228 1.05619 1.06426 1.08272 1.08771 1.13876 1.14797 1.14924 1.16669 1.17782 1.18019 1.18401 1.21014 1.21811 1.27354 1.33875 1.35218 1.35457 1.40453 1.40538 1.43540 1.46329 1.46708 1.47010 1.70465 1.70873 1.81668 4.58004 4.72467 4.72556 5.15084 5.15314 5.21971 6.27808 7.31587 22.27244 22.27284 22.27377 22.53030 22.53164 22.53187 22.58305 22.58344 22.58421 22.62800 22.63058 22.63090 22.69992 22.70046 22.70444 22.77743 22.77800 22.77889 31.49342 31.49360 31.49419 41.52882 41.53029 41.58952 166.64681 191.50348 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 41 42 43 44 S P O O O N N N C C C C 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 -0.196326 0.787849 -0.502248 -0.500043 -0.500402 -0.697646 -0.697738 -0.697887 0.338755 0.337749 0.344791 -0.304606 -0.300072 -0.305885 -0.327166 -0.331513 -0.333064 0.507917 0.508473 0.508981 -0.387181 -0.387883 -0.385805 -0.385267 -0.386055 -0.386200 0.263244 0.266490 0.266125 0.249304 0.247393 0.247895 0.218097 0.218092 0.217864 0.217999 0.217940 0.217880 0.305111 0.305006 0.304843 0.305180 0.304863 0.305147 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 20 21 22 23 24 25 26 S P O O O N N N C C C C C C C C C C C C C C C C C C -0.196326 0.787849 -0.502248 -0.500043 -0.500402 -0.087530 -0.087714 -0.087876 0.338755 0.337749 0.344791 -0.041362 -0.033582 -0.039760 -0.077862 -0.084119 -0.085169 0.507917 0.508473 0.508981 -0.169084 -0.169792 -0.167941 -0.167267 -0.168116 -0.168321 0.00000 4.32403181e-02 6.43468317e-02 3.66835088e-01 3.74018773e+02 1.88653028e+00 3.68996615e+02 -1.91744270e+00 -1.24009444e+00 1.75044297e+02 -9.9289 -5.6173 -3.8818 -0.0006 -0.0005 0.0013 8.2761 12.9065 20.1195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4481 12.4567 19.7823 25.1949 25.7285 27.3773 45.2515 49.6212 68.3936 114.9260 116.0578 143.1658 145.8685 148.6975 185.8022 252.0890 253.1266 310.4318 328.1745 329.0648 336.7701 340.8461 344.3716 348.4260 361.1619 365.1192 366.5778 373.6309 374.4265 412.5974 413.4512 414.9078 416.6782 417.8850 418.9086 441.5405 474.0850 475.4675 508.2340 519.0019 526.1172 527.7467 614.8537 616.1279 633.2864 634.9112 635.6098 658.9379 710.3441 711.0361 712.7097 774.0918 777.7442 778.9213 803.8704 804.1706 805.3505 825.6269 825.8520 826.5240 829.7216 829.8576 831.8533 936.3819 936.7010 937.6795 948.4279 949.7264 950.7725 995.0376 995.2655 996.0746 1015.0014 1015.0502 1015.8606 1120.2584 1120.6603 1120.7231 1146.0682 1146.6892 1148.3814 1182.4953 1182.5840 1189.0139 1298.4458 1298.6274 1299.3430 1313.5423 1313.6709 1313.8960 1381.3084 1381.7994 1382.2485 1434.8113 1434.9616 1435.4627 1499.2703 1499.5448 1503.0833 1584.4333 1584.7366 1585.2049 1625.0994 1625.1629 1625.3817 1643.0643 1643.5629 1644.7425 3124.2896 3124.6513 3124.9700 3127.1839 3127.5778 3127.9685 3164.5932 3166.7411 3166.9400 3168.4428 3169.9780 3170.1208 3568.9664 3569.1099 3569.4506 3709.3164 3709.3299 3709.6000 5.3517 5.3050 6.7764 3.9733 3.9018 3.5692 9.7404 9.7249 6.3505 6.2245 6.2231 6.2728 6.7600 5.8644 7.3495 6.6796 6.7270 4.6294 4.3053 4.3641 4.2206 1.2764 1.2728 1.3016 1.0434 1.0422 1.0439 8.2130 8.4792 3.5968 3.4805 3.4673 2.9764 3.0279 3.3183 7.4973 5.6941 5.5866 8.8167 2.5898 2.8735 2.9089 9.4346 9.3960 7.0239 6.9612 7.0078 12.0390 3.4150 3.4596 3.5013 5.8514 6.2337 6.3140 1.2638 1.2628 1.2652 1.8672 1.8654 1.8333 5.5919 5.5484 6.0345 1.3638 1.3627 1.3619 1.3438 1.3420 1.3406 2.9331 2.9355 2.8854 1.4316 1.4308 1.4290 1.1937 1.1948 1.1947 2.1923 2.2041 1.9914 1.3561 1.3490 1.4659 1.3275 1.3265 1.3202 3.1566 3.1170 3.1091 5.5076 5.5716 5.6509 3.6166 3.6427 3.6212 2.9789 2.9740 2.9931 7.3128 7.3317 7.3437 3.5091 3.5547 3.3599 1.3639 1.3625 1.3622 1.0896 1.0897 1.0897 1.0891 1.0892 1.0892 1.0951 1.0949 1.0949 1.0959 1.0959 1.0959 1.0448 1.0449 1.0449 1.1040 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