Gaussian 09 GINC-KIMIK2073 CBGUSER 000272027 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16935.inp" -scrdir="/scratch/" chk=000272027.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272027 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 16 14 14 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 15.9949146 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 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 2 2 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 (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 1 2 2 2 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 20 3 3 19 20 5 6 9 21 7 22 23 8 11 8 24 25 12 10 26 27 15 16 13 28 14 29 14 30 31 17 32 18 33 19 34 19 35 36 37 38 1.2008 1.3394 1.4492 1.4888 1.5574 1.5128 1.5407 1.1156 1.5477 1.1021 1.1021 1.4162 1.3876 1.5019 1.1049 1.1049 1.3883 1.5021 1.1105 1.1098 1.4045 1.4034 1.4062 1.0865 1.4058 1.0864 1.395 1.0881 1.0885 1.3944 1.0898 1.395 1.0902 1.4062 1.0884 1.4062 1.091 1.1018 1.1006 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 19 1 5 5 5 6 6 9 4 4 4 7 7 22 4 4 8 5 5 5 8 8 24 6 6 7 4 4 4 10 10 26 9 9 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 2 2 17 2 2 2 36 36 37 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 19 20 20 2 6 9 21 9 21 21 7 22 23 22 23 23 8 11 11 8 24 25 24 25 25 7 12 12 10 26 27 26 27 27 15 16 16 13 28 28 14 29 29 14 30 30 13 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 36 37 38 37 38 38 118.4172 123.4966 118.0842 118.2705 104.5907 112.811 109.402 111.3068 109.52 109.1054 107.6901 110.2115 111.3083 110.8224 110.8203 106.0222 111.1739 128.2911 120.5304 105.2689 111.3783 111.4209 111.3317 111.2383 106.3073 111.2591 120.7451 127.9952 111.9825 109.4569 109.4193 109.8493 111.144 104.7309 120.2432 120.5537 119.2031 118.7283 121.1228 120.1487 118.5849 121.0776 120.3375 120.6781 119.399 119.9229 120.7321 119.3612 119.9067 120.7794 119.8096 119.4103 120.7352 119.9965 119.2679 119.4638 119.7174 120.8164 119.5067 120.0586 120.4336 119.9383 119.7518 120.3099 111.0608 111.0292 109.7546 109.2759 107.5075 108.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 19 20 3 3 20 20 3 3 3 19 19 19 6 6 6 9 9 9 21 21 21 5 5 9 9 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 11 11 4 4 8 8 5 5 24 24 25 25 6 6 7 7 4 4 26 26 27 27 9 9 16 16 9 9 15 15 6 6 28 28 8 8 29 29 11 11 30 30 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 1 17 18 17 18 36 37 38 36 37 38 7 22 23 7 22 23 7 22 23 8 11 8 11 8 11 10 26 27 10 26 27 10 26 27 8 24 25 8 24 25 8 24 25 7 12 7 12 13 28 13 28 6 12 6 12 6 12 14 29 14 29 15 16 15 16 15 16 17 32 17 32 18 33 18 33 14 30 14 30 13 31 13 31 12 31 12 31 19 34 19 34 19 35 19 35 2 18 2 18 2 17 2 17 179.9844 -0.5347 143.6843 -36.2918 -35.8249 144.1989 -98.7434 139.4513 19.9953 80.739 -41.0662 -160.5222 1.2446 -119.7543 122.9037 -119.8738 119.1273 1.7852 118.4859 -2.513 -119.8551 -0.7331 178.4735 121.3757 -59.4177 -117.8932 61.3134 -67.2086 170.7216 56.486 175.5737 53.5039 -60.7317 54.5993 -67.4706 178.2939 -1.3006 -122.0845 119.3941 119.3149 -1.4691 -119.9904 -123.2626 115.9535 -2.5679 -0.0887 179.6493 -179.3658 0.3722 -179.4967 0.3882 -0.3556 179.5292 0.8779 -178.8363 121.6924 -58.0218 -119.9365 60.3492 -0.126 179.931 179.5642 -0.3789 -73.3523 106.7179 48.4929 -131.4369 163.9269 -16.003 179.8907 0.1965 -0.1785 -179.8727 179.7126 -0.0611 -0.218 -179.9917 0.1058 -179.9467 -179.7802 0.1673 -0.1248 179.9726 179.8188 -0.0839 0.1367 -179.9612 -179.8106 0.0915 0.4512 -178.9853 -179.8534 0.7101 0.3326 179.9556 -179.8922 -0.2691 179.6905 -0.3335 -0.8794 179.0966 179.921 -0.0551 0.2994 -179.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 225 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10311 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00201 0.00256 0.00657 0.00808 0.00966 0.00994 0.01312 0.01512 0.01550 0.01750 0.02035 0.02054 0.02061 0.02064 0.02085 0.02090 0.02095 0.02108 0.02112 0.02132 0.02140 0.02154 0.02170 0.03249 0.03353 0.03572 0.04071 0.04316 0.05028 0.05456 0.05545 0.06003 0.06186 0.07078 0.07198 0.07580 0.07622 0.08176 0.09384 0.10235 0.12962 0.13367 0.14102 0.15315 0.15973 0.15999 0.16001 0.16002 0.16007 0.16032 0.16064 0.16363 0.16560 0.18605 0.18858 0.22002 0.22038 0.22269 0.22547 0.22684 0.22895 0.23006 0.24601 0.24936 0.25138 0.26212 0.27142 0.27649 0.28509 0.29817 0.30775 0.31799 0.32042 0.32346 0.32569 0.32627 0.33046 0.33169 0.33197 0.33459 0.33566 0.33598 0.33632 0.34413 0.34802 0.34855 0.35000 0.35057 0.35097 0.35227 0.35376 0.35608 0.38734 0.39942 0.41583 0.41670 0.43088 0.44048 0.44896 0.45022 0.45677 0.46236 0.46620 0.46930 0.51948 0.60038 0.86329 RFO step: Lambda=-9.79877290D-08. 1 2 0.00130170 0.00000078 0.00000045 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.42226 2.66034 2.70676 2.78270 2.95511 2.88667 2.96639 2.09246 2.95051 2.08974 2.08577 2.68277 2.66436 2.87985 2.08794 2.09607 2.66387 2.87071 2.09328 2.09140 2.67785 2.68421 2.67763 2.07314 2.67815 2.07225 2.67582 2.07123 2.07137 2.66484 2.07336 2.65870 2.07283 2.68212 2.06712 2.68721 2.06284 2.08658 2.08587 2.08345 2.02835 2.11672 2.13811 2.00308 1.78743 1.97912 1.93970 1.93186 1.95093 1.87582 1.84293 1.90260 1.96390 1.90298 1.97369 1.87651 1.93264 2.24671 2.10324 1.79842 1.96248 1.94169 1.97294 1.92743 1.86254 1.92498 2.10184 2.25632 1.97849 1.87924 1.89457 1.92006 1.92656 1.86058 2.11042 2.12268 2.04993 2.07962 2.10806 2.09542 2.07957 2.10643 2.09716 2.10027 2.09352 2.08938 2.10178 2.09264 2.08875 2.12201 2.08580 2.07535 2.12929 2.07988 2.07396 2.09596 2.08097 2.10625 2.08887 2.10736 2.08695 2.09326 2.10961 2.08030 1.93452 1.93135 1.86266 1.91194 1.90943 1.91327 3.14103 -0.00193 3.10516 -0.04181 -0.03505 3.10116 -2.05248 2.10589 0.02528 1.08766 -1.03715 -3.11777 0.47367 -1.56865 2.63451 -1.60846 2.63241 0.55239 2.55933 0.51701 -1.56301 -0.31153 2.86746 1.80343 -1.30077 -2.38931 0.78968 -1.18995 2.96521 0.95739 3.09591 0.96789 -1.03993 0.96096 -1.16706 3.10830 -0.46531 -2.59511 1.60000 1.57676 -0.55305 -2.64113 -2.61996 1.53342 -0.55466 0.02025 -3.11250 3.12798 -0.00476 3.11063 -0.04428 0.00964 3.13791 0.28134 -2.87011 2.40408 -0.74737 -1.79391 1.33783 -0.00225 -3.13702 -3.13313 0.01529 -1.29995 1.82208 0.80512 -2.35603 2.85362 -0.30753 3.11813 -0.03137 -0.00469 3.12899 -3.11931 0.03339 0.00337 -3.12711 -0.00759 3.12843 -3.13596 0.00006 0.00428 -3.13250 3.13909 0.00231 0.00065 3.13744 -3.13538 0.00141 0.00141 3.13946 -3.13231 0.00574 0.00123 -3.13659 3.13174 -0.00607 3.13961 0.00331 0.00161 -3.13469 -3.14084 -0.00459 -0.00298 3.13327 0.00007 0.00016 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00002 -0.00009 0.00007 0.00000 0.00016 -0.00001 -0.00017 0.00007 -0.00010 2.42227 2.66099 2.70677 2.78268 2.95522 2.88668 2.96633 2.09246 2.95051 2.08973 2.08574 2.68275 2.66435 2.87988 2.08790 2.09608 2.66386 2.87086 2.09327 2.09140 2.67790 2.68408 2.67762 2.07313 2.67814 2.07224 2.67581 2.07122 2.07136 2.66473 2.07334 2.65874 2.07282 2.68227 2.06707 2.68720 2.06280 2.08659 2.08585 2.08348 2.02837 2.11656 2.13825 2.00301 1.78746 1.97908 1.93969 1.93198 1.95077 1.87587 1.84295 1.90261 1.96387 1.90297 1.97366 1.87655 1.93269 2.24667 2.10324 1.79846 1.96260 1.94154 1.97303 1.92726 1.86261 1.92497 2.10183 2.25634 1.97842 1.87935 1.89462 1.91996 1.92656 1.86060 2.11027 2.12275 2.05001 2.07963 2.10807 2.09541 2.07958 2.10643 2.09715 2.10026 2.09351 2.08940 2.10178 2.09262 2.08878 2.12197 2.08566 2.07553 2.12928 2.07986 2.07399 2.09594 2.08115 2.10609 2.08883 2.10740 2.08695 2.09307 2.10978 2.08033 1.93441 1.93142 1.86249 1.91199 1.90957 1.91329 3.14153 -0.00161 3.10601 -0.04113 -0.03401 3.10203 -2.05341 2.10493 0.02435 1.08654 -1.03831 -3.11889 0.47341 -1.56892 2.63420 -1.60887 2.63199 0.55192 2.55889 0.51656 -1.56351 -0.31124 2.86757 1.80375 -1.30063 -2.38896 0.78985 -1.19046 2.96480 0.95687 3.09531 0.96739 -1.04054 0.96045 -1.16746 3.10779 -0.46516 -2.59516 1.59989 1.57693 -0.55308 -2.64121 -2.61976 1.53342 -0.55471 0.02004 -3.11274 3.12794 -0.00485 3.11086 -0.04400 0.00966 3.13800 0.28138 -2.87002 2.40434 -0.74706 -1.79363 1.33815 -0.00219 -3.13696 -3.13311 0.01531 -1.29866 1.82348 0.80643 -2.35462 2.85490 -0.30615 3.11807 -0.03138 -0.00485 3.12888 -3.11935 0.03336 0.00342 -3.12704 -0.00754 3.12847 -3.13597 0.00004 0.00430 -3.13247 3.13910 0.00233 0.00058 3.13736 -3.13545 0.00133 0.00151 3.13947 -3.13227 0.00570 0.00134 -3.13655 3.13184 -0.00605 3.13952 0.00338 0.00161 -3.13453 -3.14085 -0.00476 -0.00291 3.13317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000017 0.005055 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347598e-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 R38 R39 R40 1 2 2 2 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 20 3 3 19 20 5 6 9 21 7 22 23 8 11 8 24 25 12 10 26 27 15 16 13 28 14 29 14 30 31 17 32 18 33 19 34 19 35 36 37 38 1.2818 1.4078 1.4324 1.4725 1.5638 1.5276 1.5697 1.1073 1.5613 1.1058 1.1037 1.4197 1.4099 1.524 1.1049 1.1092 1.4097 1.5191 1.1077 1.1067 1.4171 1.4204 1.4169 1.0971 1.4172 1.0966 1.416 1.096 1.0961 1.4102 1.0972 1.4069 1.0969 1.4193 1.0939 1.422 1.0916 1.1042 1.1038 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 19 1 5 5 5 6 6 9 4 4 4 7 7 22 4 4 8 5 5 5 8 8 24 6 6 7 4 4 4 10 10 26 9 9 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 2 2 17 2 2 2 36 36 37 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 19 20 20 2 6 9 21 9 21 21 7 22 23 22 23 23 8 11 11 8 24 25 24 25 25 7 12 12 10 26 27 26 27 27 15 16 16 13 28 28 14 29 29 14 30 30 13 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 36 37 38 37 38 38 116.2159 121.2794 122.5046 114.768 102.4123 113.395 111.1365 110.6872 111.7799 107.4768 105.5924 109.0108 112.5234 109.0325 113.0842 107.5161 110.732 128.7271 120.507 103.0419 112.4419 111.2507 113.041 110.4338 106.7159 110.2933 120.4267 129.2776 113.3593 107.6723 108.5507 110.0116 110.3836 106.6032 120.9182 121.6205 117.4522 119.1537 120.783 120.059 119.1506 120.6896 120.1586 120.3365 119.9501 119.7127 120.4233 119.8993 119.6768 121.582 119.5078 118.9087 121.9993 119.1685 118.8292 120.0897 119.2306 120.6794 119.6834 120.743 119.5733 119.9351 120.8717 119.1925 110.8399 110.6583 106.7227 109.5463 109.4023 109.6221 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 19 20 3 3 20 20 3 3 3 19 19 19 6 6 6 9 9 9 21 21 21 5 5 9 9 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 11 11 4 4 8 8 5 5 24 24 25 25 6 6 7 7 4 4 26 26 27 27 9 9 16 16 9 9 15 15 6 6 28 28 8 8 29 29 11 11 30 30 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 1 17 18 17 18 36 37 38 36 37 38 7 22 23 7 22 23 7 22 23 8 11 8 11 8 11 10 26 27 10 26 27 10 26 27 8 24 25 8 24 25 8 24 25 7 12 7 12 13 28 13 28 6 12 6 12 6 12 14 29 14 29 15 16 15 16 15 16 17 32 17 32 18 33 18 33 14 30 14 30 13 31 13 31 12 31 12 31 19 34 19 34 19 35 19 35 2 18 2 18 2 17 2 179.9677 -0.1105 177.9127 -2.3957 -2.0081 177.6835 -117.5982 120.6586 1.4482 62.3186 -59.4245 -178.635 27.1393 -89.877 150.9466 -92.1579 150.8259 31.6494 146.6386 29.6223 -89.5541 -17.8494 164.2932 103.3287 -74.5286 -136.8976 45.2451 -68.1792 169.8942 54.8543 177.3828 55.4562 -59.5837 55.0591 -66.8675 178.0926 -26.6601 -148.6888 91.6731 90.3415 -31.6873 -151.3254 -150.1129 87.8583 -31.7798 1.1602 -178.3329 179.2202 -0.273 178.2261 -2.5372 0.5521 179.7888 16.1195 -164.4451 137.7437 -42.821 -102.7836 76.6518 -0.1291 -179.7383 -179.5149 0.8759 -74.4819 104.3974 46.1301 -134.9907 163.5007 -17.6201 178.6558 -1.7975 -0.2688 179.278 -178.7234 1.9134 0.1931 -179.1701 -0.4349 179.2456 -179.6772 0.0033 0.2454 -179.479 179.8567 0.1324 0.0373 179.7623 -179.644 0.081 0.0811 179.8781 -179.4683 0.3287 0.0704 -179.7133 179.4357 -0.348 179.8864 0.1896 0.0924 -179.6044 -179.9569 -0.2631 -0.1707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181578 0.000000 1.200782 1.339373 0.000000 8.313333 6.493415 7.136145 0.000000 8.094600 6.569507 6.928982 1.557422 0.000000 9.811702 7.969520 8.629049 1.512774 2.429213 0.000000 9.541911 8.084477 8.381961 2.507160 1.547701 2.409041 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8.405775 2.489124 1.561341 2.416312 0.000000 10.600320 8.754973 9.346643 2.425746 2.415390 1.419658 1.523952 0.000000 7.823617 5.815161 6.569230 1.569745 2.618948 2.547885 3.360886 3.391002 0.000000 6.326085 4.296282 5.084879 2.581241 3.212104 3.914372 4.304991 4.696973 1.519117 0.000000 11.021059 8.912056 9.796822 2.648797 3.783598 1.409919 3.753334 2.456726 3.360193 4.755965 0.000000 11.975042 10.137496 10.714333 3.760598 3.790534 2.455518 2.651339 1.409661 4.621374 6.013737 2.849303 0.000000 12.353766 10.277275 11.113612 3.903524 4.776589 2.437627 4.330017 2.820926 4.597529 6.060913 1.416939 2.458839 0.000000 12.786878 10.826460 11.526155 4.332868 4.778754 2.818997 3.903398 2.437606 5.112068 6.592315 2.457531 1.417217 1.415983 0.000000 5.984846 3.759031 4.862434 3.294225 4.094523 4.650218 5.392916 5.657764 2.554979 1.417058 5.267160 6.971492 6.659458 7.396400 0.000000 5.472308 3.762247 4.191473 3.568871 3.657466 4.876213 4.600775 5.341939 2.566696 1.420421 5.889838 6.653572 7.103290 7.430234 2.425182 0.000000 4.733461 2.468824 3.720787 4.569552 5.106880 5.996277 6.476051 6.924845 3.859131 2.467739 6.662822 8.275912 8.060158 8.771142 1.410174 2.811048 0.000000 4.065637 2.482745 2.784722 4.774044 4.761085 6.174659 5.826033 6.666093 3.867691 2.472853 7.169477 8.006125 8.433111 8.798680 2.819977 1.406924 2.450590 0.000000 3.555406 1.432357 2.411448 5.192745 5.397042 6.660573 6.670463 7.370937 4.382892 2.863973 7.510665 8.743035 8.864329 9.408541 2.451523 2.446023 1.419318 1.422010 0.000000 2.711008 1.472541 2.510564 7.391491 7.648342 8.868194 9.041525 9.700334 6.713032 5.230128 9.581842 11.083609 10.983751 11.664249 4.342285 4.992702 2.932262 3.844865 2.546931 0.000000 8.462940 6.363752 7.298453 1.107282 2.218160 2.194246 3.405909 3.282080 2.175816 2.765190 2.937615 4.536263 4.288971 4.932377 2.972507 3.930154 4.197828 4.930641 5.046329 6.984468 0.000000 8.784079 7.039146 7.638868 2.189727 1.105842 2.895705 2.187870 2.906825 3.505403 3.954938 4.141388 4.154954 5.091117 5.096152 4.562984 4.451332 5.474155 5.381838 5.842215 7.880882 2.383283 0.000000 7.485009 5.850927 6.278775 2.232929 1.103742 3.359052 2.237722 3.363826 2.725016 2.825285 4.717262 4.724322 5.765664 5.767962 3.787274 2.885723 4.581533 3.863743 4.620686 6.918500 2.789632 1.782091 0.000000 10.183371 8.643078 8.988382 3.422941 2.230623 3.287448 1.104891 2.204826 4.421765 5.248354 4.544800 2.951731 4.944887 4.302598 6.283533 5.429893 7.279973 6.549700 7.404878 9.710388 4.192384 2.410816 2.798724 0.000000 9.413742 7.873076 8.165529 3.018333 2.218893 3.040226 1.109191 2.175551 3.383329 4.260993 4.318333 3.099624 4.846877 4.358150 5.526773 4.299143 6.555709 5.548869 6.574183 9.048313 4.056122 3.075507 2.460993 1.776536 0.000000 8.381425 6.286992 7.159935 2.178727 3.541442 2.725231 4.162042 3.815638 1.107715 2.164823 3.048948 4.861011 4.283632 5.046432 2.775761 3.363240 4.142116 4.560919 4.881065 7.034935 2.522839 4.330473 3.795595 5.242617 4.222453 0.000000 8.134808 6.295872 6.857126 2.189597 2.809388 2.771953 3.076769 3.208579 1.106723 2.168806 3.666138 4.325058 4.673764 4.945083 3.450184 2.676975 4.626562 4.076733 4.885825 7.344935 3.084422 3.863335 2.837195 4.156495 2.764195 1.775520 0.000000 10.839329 8.653286 9.653620 2.938005 4.319630 2.185095 4.600441 3.455013 3.434378 4.669067 1.097060 3.946342 2.183688 3.450652 4.909712 5.951230 6.286779 7.137480 7.288701 9.181651 2.895225 4.632525 5.158200 5.441173 5.148051 2.855156 3.974910 0.000000 12.501225 10.778031 11.245647 4.608331 4.329739 3.453042 2.943699 2.183478 5.439912 6.764115 3.945881 1.096587 3.451868 2.184617 7.810548 7.234961 9.063806 8.566488 9.410098 11.798469 5.433832 4.654210 5.168612 2.909847 3.238413 5.788021 5.009604 5.042910 0.000000 13.143420 11.015842 11.917801 4.817836 5.808099 3.432812 5.424877 3.916920 5.408984 6.843663 2.181678 3.448488 1.096045 2.178257 7.318313 7.961281 8.718628 9.269022 9.614721 11.638023 5.069660 6.083666 6.789656 6.028076 5.923831 4.920061 5.540990 2.513642 4.352395 0.000000 13.856110 11.909231 12.591216 5.427918 5.811620 3.915071 4.819279 3.432501 6.171185 7.662654 3.447301 2.181442 2.177932 1.096120 8.477123 8.472123 9.857042 9.851160 10.488822 12.754587 6.015748 6.091719 6.793402 5.084041 5.209882 6.064623 5.942286 4.351090 2.514529 2.501936 0.000000 6.893424 4.632023 5.835567 3.258414 4.348682 4.432942 5.628428 5.627185 2.760304 2.177937 4.793719 6.862960 6.197833 7.098837 1.097173 3.425137 2.165239 3.917047 3.438510 4.962635 2.684596 4.701858 4.305689 6.532433 5.910148 2.639081 3.802393 4.251096 7.794156 6.741279 8.161820 0.000000 6.089583 4.640804 4.820544 3.734046 3.579812 4.840956 4.179486 5.037976 2.772147 2.177037 5.943359 6.266042 7.016948 7.154449 3.422057 1.096893 3.907865 2.161230 3.434186 5.961043 4.357764 4.502747 2.784960 4.973703 3.647468 3.655720 2.436786 6.182631 6.720671 7.931185 8.145209 4.336810 0.000000 4.893894 2.708939 4.101953 5.309403 5.933472 6.691359 7.360517 7.719978 4.720474 3.448240 7.224357 9.052919 8.636268 9.453470 2.166027 3.904755 1.093870 3.449080 2.189827 2.574099 4.754621 6.172500 5.490638 8.143225 7.528754 4.853161 5.577429 6.718410 9.889275 9.211833 10.534798 2.474741 5.001584 0.000000 3.650526 2.710233 2.422835 5.630888 5.409348 6.986392 6.335170 7.317929 4.743197 3.460794 8.052830 8.625806 9.261266 9.513615 3.911571 2.177433 3.439148 1.091608 2.178516 4.179528 5.881952 6.036270 4.411361 6.967422 5.931890 5.489777 4.766385 8.100237 9.082531 10.135407 10.540268 5.008615 2.493973 4.353221 0.000000 3.450875 2.131771 3.225465 7.173053 7.403778 8.654079 8.876629 9.513655 6.714721 5.295319 9.355615 10.903228 10.768642 11.468858 4.281651 5.236013 2.936079 4.224943 2.882611 1.104171 6.636079 7.488387 6.746195 9.487431 9.014965 7.054377 7.454617 8.937650 11.634174 11.415859 12.563506 4.766862 6.246229 2.382345 4.683622 0.000000 3.479906 2.129221 3.241098 7.490585 7.958646 8.900882 9.327800 9.839588 6.685645 5.260373 9.477168 11.187130 10.873467 11.652530 4.257539 5.195208 2.921916 4.187966 2.860465 1.103793 7.062675 8.259274 7.314320 10.086592 9.323736 6.837776 7.347724 8.980591 11.964982 11.447898 12.730465 4.745715 6.197912 2.389469 4.643467 1.803630 0.000000 2.173520 2.078027 2.525179 8.406728 8.566550 9.897342 9.937292 10.674858 7.718883 6.215712 10.650939 12.065329 12.048323 12.693191 5.411013 5.825070 4.003504 4.559149 3.416911 1.102512 8.029573 8.785941 7.772764 10.562444 9.900641 8.077006 8.289925 10.272591 12.742134 12.719720 13.783584 6.062063 6.717999 3.672847 4.664586 1.800982 1.803116 0.000000 1.2383906 0.1164534 0.1102535 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10273 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.775738960431 -841.708248528921 0.067490431510 -841.935214080518 -0.226965551597 -841.795208507038 0.140005573480 -842.105521071491 -0.310312564453 -842.134725696626 -0.029204625135 -842.137293923354 -0.002568226727 -842.137725646825 -0.000431723472 -842.137754261981 -0.000028615156 -842.137756840397 -0.000002578416 -842.137615039806 0.000141800591 -842.137615407628 -0.000000367822 -842.137615390861 0.000000016767 -842.137615588023 -0.000000197163 -842.137615596800 -0.000000008777 -842.137615598747 -0.000000001947 -842.137615598976 -0.000000000229 -842.137615598985 -0.000000000009 -842.137615599 18 8.388452519525e+02 -4.758052359657e+03 1.677580059807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03469821e+00 1.15281318e+00 -6.86714528e-02 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 8 7 7 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 -0.114882555 -0.004299439 -0.017437187 0.019531574 0.053486347 -0.004428594 0.102057663 -0.037175407 0.024134762 0.001452784 0.002228405 -0.006081465 -0.006734396 -0.003642138 -0.003858218 -0.003904402 -0.015001854 -0.003944702 0.000624836 -0.010243984 -0.000146172 -0.010239661 0.002580537 -0.000818639 0.003105631 0.008637094 0.007449237 0.008158522 0.002352984 0.006195344 0.002926161 0.008665225 0.000963987 0.008456434 -0.000784698 0.001316976 0.000149171 0.012579407 0.000321197 0.011613772 -0.005763399 0.001263869 0.002480249 0.002818850 -0.002446006 0.000823978 -0.003002414 0.001784277 -0.005874568 0.002803790 -0.003493602 -0.007448532 -0.007612372 0.003150004 -0.016607245 -0.008082408 -0.000389906 -0.009100893 0.000063886 -0.000907172 -0.000498902 0.000517686 0.005033242 -0.000693737 -0.000785685 -0.000713191 -0.001326336 0.000741983 0.000920088 0.000816865 -0.001232899 -0.000525336 0.000713937 -0.001491735 0.000836548 -0.000051953 -0.000638099 -0.002452193 -0.000649004 -0.002009107 -0.002750256 -0.003215104 0.006196947 -0.000437600 0.003371334 -0.005809436 0.000251308 0.003337570 0.004450805 0.000333458 0.005296600 0.000798298 0.000540334 0.002685356 0.003114661 -0.002041318 0.002331205 -0.001177610 0.003142934 -0.002595887 0.002068197 -0.002660316 -0.003020276 -0.000157808 -0.000248891 0.000078287 0.000708426 -0.002256147 0.003503856 -0.001480162 0.000782674 0.003327666 -0.004422874 -0.000383329 0.114882555 0.016610034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.158079278003 -842.158107416609 -0.000028138606 -842.158104959170 0.000002457439 -842.158107779239 -0.000002820068 -842.158108267048 -0.000000487809 -842.158108611917 -0.000000344869 -842.158108613574 -0.000000001658 -842.158108613937 -0.000000000362 -842.158108613969 -0.000000000033 -842.158108613963 0.000000000006 -842.158108614 10 8.379121603030e+02 -4.731071717110e+03 1.664672821881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.784656 -14.111947 -14.080931 -9.964313 -9.941671 -9.921370 -9.921179 -9.916023 -9.914349 -9.913896 -9.912211 -9.907139 -9.905167 -9.905156 -9.904210 -9.903986 -9.903758 -9.902757 -9.900182 -9.895055 -1.045586 -0.892787 -0.794794 -0.785623 -0.740327 -0.712285 -0.702111 -0.684980 -0.678943 -0.654074 -0.643031 -0.609330 -0.572745 -0.559627 -0.548171 -0.522532 -0.515304 -0.505703 -0.485143 -0.456530 -0.449566 -0.438457 -0.434038 -0.422366 -0.412159 -0.407712 -0.406707 -0.397464 -0.386755 -0.373097 -0.371838 -0.364873 -0.362607 -0.359526 -0.345583 -0.336741 -0.333334 -0.328264 -0.319825 -0.310665 -0.306801 -0.299553 -0.289879 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2.078765 1.805155 2.205626 2.182664 2.303936 2.342672 2.192099 2.644332 2.801578 2.409278 3.292892 2.168339 2.096769 1.967998 2.331605 1.939494 1.883217 2.430669 2.427078 2.309028 2.274656 2.351032 2.604535 2.437514 2.587640 2.991546 2.972971 2.873106 2.892309 2.745406 2.841750 2.814608 2.897372 2.961331 3.033883 2.996294 2.991281 3.104235 2.675643 2.743460 2.821144 2.645202 2.717833 2.755067 2.740198 2.637868 2.648164 2.838077 3.434512 2.691630 2.798437 2.848658 2.766660 2.917955 2.715616 2.850256 2.812452 3.006312 2.901920 2.923121 3.158104 3.725458 4.980021 57.411442 57.407683 57.413282 57.394596 57.411617 57.408074 57.405271 57.411067 57.403549 57.400210 57.392964 57.383908 57.395313 57.397128 57.390370 57.382562 57.385858 80.079539 80.067526 105.846052 8.379121603030D+02 PT5936.400S 2018-03-15T03:58:38.000+01:00 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 O N N C C C C C C C C C C C C C C C C C H H H 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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 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 -18.78466 -14.11195 -14.08093 -9.96431 -9.94167 -9.92137 -9.92118 -9.91602 -9.91435 -9.91390 -9.91221 -9.90714 -9.90517 -9.90516 -9.90421 -9.90399 -9.90376 -9.90276 -9.90018 -9.89505 -1.04559 -0.89279 -0.79479 -0.78562 -0.74033 -0.71229 -0.70211 -0.68498 -0.67894 -0.65407 -0.64303 -0.60933 -0.57275 -0.55963 -0.54817 -0.52253 -0.51530 -0.50570 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N 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 -0.274189 -0.153541 0.052062 -0.252139 -0.488996 0.332180 -0.576411 0.273643 -0.619422 0.542615 -0.440660 -0.413647 -0.236003 -0.231891 -0.405006 -0.417043 -0.355847 -0.364197 0.405378 -0.678538 0.243597 0.228403 0.231859 0.231030 0.225296 0.221080 0.230979 0.238735 0.238542 0.223963 0.223933 0.233153 0.239054 0.241210 0.279878 0.245660 0.246183 0.279097 0.00000 1.06334549e+00 9.59591648e-01 -5.55569016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7028 2.4390 -1.4121 3.9049 -139.1332 -109.7100 -119.4855 -17.5758 11.0798 -4.0413 -16.3570 13.0662 3.2908 -17.5758 11.0798 -4.0413 245.7896 -4.7227 -19.3047 21.5740 100.1681 -51.5560 -16.7624 -10.0005 -11.7797 1.3454 -12169.8447 -972.7051 -405.1106 -598.1925 598.1909 52.3146 43.7909 160.5765 53.5444 -1915.8114 -1984.9601 -233.4465 14.0928 63.0791 11.0826 0 -842.1581086 2.532E-9 2.753E-5 -12.1609996,9.714394,2.4466056,-13.0671434,8.2375888,-3.0046299 C01[X(C17H18N2O1)] 1.0633455 0.9595916 -0.555569 @ -0.000071133 -0.000034771 -0.000004051 0.000063580 0.000138150 -0.000075877 -0.000037289 -0.000078643 0.000066198 -0.000012254 0.000033030 0.000024630 -0.000017033 -0.000030146 -0.000002177 0.000001650 0.000010640 -0.000003805 0.000012139 -0.000018819 -0.000048051 0.000018479 -0.000001363 0.000016036 0.000048753 0.000006211 -0.000018005 -0.000051340 -0.000052917 0.000020347 -0.000011233 -0.000005079 -0.000008821 -0.000008330 -0.000003497 -0.000010828 0.000009553 -0.000007394 -0.000000839 -0.000004827 0.000013030 -0.000004716 -0.000045851 0.000017980 -0.000017288 0.000024924 0.000036281 -0.000017107 0.000055028 0.000051710 -0.000026735 0.000007894 -0.000004094 0.000016595 -0.000013568 -0.000080332 0.000023861 -0.000006122 0.000025267 0.000013900 0.000009763 0.000002382 -0.000003520 -0.000003489 0.000003061 -0.000000842 0.000011615 0.000005214 -0.000004868 -0.000003054 0.000008613 0.000007765 -0.000005987 0.000013306 0.000005134 -0.000010133 -0.000003263 0.000014418 0.000000994 -0.000004871 -0.000002343 0.000001273 -0.000003189 0.000006447 -0.000001203 0.000005216 -0.000007143 -0.000003993 -0.000001211 0.000000735 -0.000002953 -0.000001848 -0.000006312 0.000011983 -0.000008290 0.000013570 -0.000000079 -0.000000934 -0.000002102 0.000000900 -0.000015280 0.000015425 0.000014170 0.000009696 -0.000003878 0.000016667 0.000000933 0.000002906 0.000000722 -0.000005783 0.000001352 -0.000000217 -0.000018997 0.000019987 248.19469999999984 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272027 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-454.inp" -scrdir="/scratch/" chk=000272027-Freq.chk nprocshared=4 mem=3GB #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 000272027 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 16 14 14 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 15.9949146 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 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 2 2 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 (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| 0.000161 0.000051 0.114857 0.027294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.035437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.3285755626 236 552 236 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 248.19469999999984 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266468 0.000000 1.281805 1.407790 0.000000 8.585692 6.577617 7.359595 0.000000 8.452273 6.687098 7.242382 1.563777 0.000000 10.072518 8.064273 8.831834 1.527562 2.409512 0.000000 9.639971 7.980451 8.405774 2.489125 1.561342 2.416313 0.000000 10.600320 8.754973 9.346642 2.425745 2.415390 1.419658 1.523952 0.000000 7.823618 5.815161 6.569230 1.569744 2.618948 2.547885 3.360886 3.391001 0.000000 6.326086 4.296282 5.084879 2.581241 3.212104 3.914372 4.304991 4.696972 1.519117 0.000000 11.021059 8.912056 9.796821 2.648796 3.783598 1.409918 3.753334 2.456726 3.360192 4.755964 0.000000 11.975042 10.137497 10.714332 3.760597 3.790534 2.455518 2.651339 1.409661 4.621374 6.013736 2.849304 0.000000 12.353767 10.277276 11.113612 3.903524 4.776589 2.437627 4.330018 2.820927 4.597528 6.060912 1.416939 2.458840 0.000000 12.786878 10.826460 11.526154 4.332867 4.778754 2.818996 3.903398 2.437606 5.112068 6.592315 2.457532 1.417216 1.415984 0.000000 5.984846 3.759031 4.862434 3.294225 4.094522 4.650218 5.392916 5.657763 2.554980 1.417058 5.267160 6.971492 6.659458 7.396400 0.000000 5.472309 3.762247 4.191473 3.568871 3.657466 4.876213 4.600775 5.341939 2.566696 1.420422 5.889838 6.653572 7.103290 7.430233 2.425182 0.000000 4.733462 2.468825 3.720787 4.569552 5.106879 5.996276 6.476051 6.924845 3.859131 2.467739 6.662821 8.275911 8.060158 8.771141 1.410173 2.811049 0.000000 4.065638 2.482745 2.784722 4.774044 4.761085 6.174658 5.826032 6.666092 3.867691 2.472853 7.169476 8.006124 8.433110 8.798680 2.819977 1.406924 2.450590 0.000000 3.555407 1.432357 2.411448 5.192746 5.397042 6.660573 6.670464 7.370937 4.382892 2.863973 7.510664 8.743035 8.864330 9.408541 2.451523 2.446023 1.419319 1.422010 0.000000 2.711008 1.472541 2.510565 7.391492 7.648342 8.868195 9.041525 9.700334 6.713032 5.230128 9.581842 11.083609 10.983751 11.664249 4.342285 4.992702 2.932263 3.844866 2.546931 0.000000 8.462940 6.363752 7.298452 1.107282 2.218159 2.194246 3.405909 3.282081 2.175815 2.765190 2.937615 4.536264 4.288971 4.932377 2.972506 3.930154 4.197827 4.930640 5.046329 6.984467 0.000000 8.784079 7.039146 7.638868 2.189727 1.105842 2.895706 2.187871 2.906826 3.505402 3.954938 4.141389 4.154955 5.091118 5.096152 4.562983 4.451332 5.474154 5.381838 5.842215 7.880882 2.383282 0.000000 7.485009 5.850927 6.278774 2.232931 1.103743 3.359053 2.237722 3.363827 2.725016 2.825285 4.717263 4.724322 5.765665 5.767962 3.787274 2.885723 4.581533 3.863743 4.620686 6.918500 2.789633 1.782092 0.000000 10.183371 8.643079 8.988382 3.422941 2.230623 3.287448 1.104890 2.204826 4.421764 5.248354 4.544800 2.951730 4.944887 4.302598 6.283533 5.429893 7.279973 6.549700 7.404878 9.710389 4.192384 2.410816 2.798724 0.000000 9.413742 7.873076 8.165528 3.018333 2.218894 3.040226 1.109191 2.175551 3.383329 4.260993 4.318333 3.099624 4.846878 4.358150 5.526772 4.299142 6.555708 5.548868 6.574182 9.048313 4.056122 3.075508 2.460993 1.776535 0.000000 8.381426 6.286993 7.159935 2.178728 3.541443 2.725231 4.162043 3.815638 1.107716 2.164823 3.048947 4.861011 4.283631 5.046431 2.775761 3.363241 4.142116 4.560919 4.881066 7.034936 2.522840 4.330473 3.795596 5.242617 4.222454 0.000000 8.134809 6.295872 6.857126 2.189598 2.809388 2.771953 3.076769 3.208578 1.106723 2.168805 3.666138 4.325058 4.673765 4.945083 3.450184 2.676975 4.626562 4.076733 4.885825 7.344935 3.084423 3.863335 2.837196 4.156495 2.764195 1.775521 0.000000 10.839330 8.653287 9.653619 2.938005 4.319630 2.185095 4.600441 3.455013 3.434378 4.669066 1.097059 3.946342 2.183687 3.450652 4.909712 5.951230 6.286778 7.137479 7.288701 9.181651 2.895225 4.632525 5.158201 5.441173 5.148052 2.855156 3.974910 0.000000 12.501226 10.778032 11.245647 4.608331 4.329740 3.453043 2.943700 2.183478 5.439912 6.764115 3.945882 1.096587 3.451869 2.184617 7.810548 7.234961 9.063806 8.566488 9.410099 11.798470 5.433832 4.654211 5.168613 2.909847 3.238413 5.788021 5.009604 5.042910 0.000000 13.143420 11.015843 11.917801 4.817835 5.808099 3.432812 5.424877 3.916920 5.408984 6.843663 2.181678 3.448488 1.096045 2.178258 7.318313 7.961281 8.718628 9.269022 9.614722 11.638024 5.069660 6.083667 6.789657 6.028076 5.923832 4.920061 5.540991 2.513642 4.352395 0.000000 13.856110 11.909231 12.591215 5.427917 5.811620 3.915070 4.819279 3.432501 6.171185 7.662653 3.447301 2.181442 2.177932 1.096120 8.477123 8.472123 9.857042 9.851159 10.488822 12.754587 6.015748 6.091719 6.793402 5.084040 5.209882 6.064623 5.942287 4.351090 2.514529 2.501936 0.000000 6.893425 4.632024 5.835568 3.258414 4.348682 4.432941 5.628428 5.627184 2.760303 2.177937 4.793718 6.862960 6.197832 7.098837 1.097174 3.425137 2.165239 3.917047 3.438510 4.962636 2.684596 4.701858 4.305690 6.532433 5.910148 2.639081 3.802393 4.251095 7.794156 6.741279 8.161819 0.000000 6.089584 4.640804 4.820544 3.734046 3.579812 4.840956 4.179486 5.037975 2.772147 2.177038 5.943358 6.266042 7.016948 7.154448 3.422057 1.096892 3.907865 2.161230 3.434186 5.961043 4.357763 4.502746 2.784960 4.973702 3.647467 3.655721 2.436786 6.182631 6.720671 7.931185 8.145209 4.336810 0.000000 4.893895 2.708940 4.101954 5.309403 5.933472 6.691359 7.360518 7.719978 4.720475 3.448241 7.224356 9.052919 8.636267 9.453470 2.166027 3.904756 1.093871 3.449081 2.189828 2.574099 4.754621 6.172500 5.490638 8.143225 7.528754 4.853162 5.577429 6.718410 9.889276 9.211833 10.534798 2.474742 5.001584 0.000000 3.650527 2.710233 2.422835 5.630889 5.409349 6.986392 6.335170 7.317930 4.743198 3.460794 8.052831 8.625806 9.261267 9.513616 3.911572 2.177434 3.439149 1.091608 2.178516 4.179529 5.881952 6.036270 4.411361 6.967422 5.931890 5.489779 4.766385 8.100238 9.082531 10.135408 10.540268 5.008616 2.493974 4.353222 0.000000 3.450876 2.131771 3.225466 7.173053 7.403777 8.654079 8.876629 9.513654 6.714721 5.295319 9.355615 10.903228 10.768642 11.468857 4.281650 5.236013 2.936079 4.224943 2.882611 1.104171 6.636078 7.488386 6.746194 9.487431 9.014965 7.054377 7.454617 8.937650 11.634174 11.415859 12.563505 4.766862 6.246229 2.382345 4.683623 0.000000 3.479907 2.129221 3.241098 7.490585 7.958646 8.900882 9.327800 9.839587 6.685645 5.260373 9.477168 11.187129 10.873466 11.652529 4.257538 5.195208 2.921916 4.187966 2.860465 1.103792 7.062674 8.259273 7.314320 10.086592 9.323736 6.837776 7.347724 8.980591 11.964982 11.447898 12.730464 4.745715 6.197911 2.389469 4.643467 1.803630 0.000000 2.173520 2.078028 2.525179 8.406728 8.566550 9.897342 9.937292 10.674858 7.718884 6.215712 10.650939 12.065329 12.048323 12.693191 5.411014 5.825070 4.003505 4.559150 3.416911 1.102512 8.029573 8.785940 7.772764 10.562444 9.900641 8.077006 8.289925 10.272591 12.742134 12.719721 13.783584 6.062064 6.717999 3.672848 4.664586 1.800983 1.803117 0.000000 C17H18N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,14,13,12,11,15,16,7,5,17,18,9,10,8,4,19,6,3,2,1/E:(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,16.3,17.3,18.2,20.1/rA:38O1NN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6s7;s4;s9;s6;s8;s11;s12s13;s10;s10;s15;s16;s2s17s18;s2;s4;s5;s5;s7;s7;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2383904 0.1164534 0.1102535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10273 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 223 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.788369288330 -841.566658385041 0.221710903289 -841.796438094605 -0.229779709563 -841.601191356937 0.195246737667 -842.132786186955 -0.531594830017 -842.137608287857 -0.004822100902 -842.157136929827 -0.019528641970 -842.157937785331 -0.000800855504 -842.158027055706 -0.000089270375 -842.158041194080 -0.000014138374 -842.158160337186 -0.000119143105 -842.158160241215 0.000000095971 -842.158160506394 -0.000000265180 -842.158160647262 -0.000000140868 -842.158160780336 -0.000000133074 -842.158160787898 -0.000000007562 -842.158160788225 -0.000000000327 -842.158160788228 -0.000000000003 -842.158160788254 -0.000000000026 -842.158160788 19 8.379117093264e+02 -4.731070771309e+03 1.664672325632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729742. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 8.45D+02 2.05D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 5.34D+02 4.77D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.58D+00 1.29D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.64D-04 2.25D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.38D-08 3.89D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.04D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.41D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.303 -18.221 189.805 19.275 9.042 111.431 590.684 -76.549 417.877 40.949 34.913 190.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3905.800S 2018-03-15T04:15:14.000+01:00 -18.78466 -14.11195 -14.08093 -9.96432 -9.94168 -9.92137 -9.92118 -9.91603 -9.91435 -9.91390 -9.91221 -9.90715 -9.90518 -9.90516 -9.90422 -9.90400 -9.90377 -9.90277 -9.90019 -9.89506 -1.04559 -0.89279 -0.79480 -0.78563 -0.74033 -0.71229 -0.70211 -0.68498 -0.67894 -0.65408 -0.64303 -0.60933 -0.57275 -0.55963 -0.54818 -0.52254 -0.51531 -0.50571 -0.48515 -0.45653 -0.44957 -0.43846 -0.43404 -0.42237 -0.41216 -0.40771 -0.40671 -0.39747 -0.38675 -0.37310 -0.37184 -0.36487 -0.36261 -0.35953 -0.34558 -0.33674 -0.33334 -0.32827 -0.31983 -0.31067 -0.30681 -0.29956 -0.28988 -0.28662 -0.28336 -0.27003 -0.23837 -0.22153 -0.21202 -0.20095 -0.19278 -0.10561 -0.04947 -0.03991 -0.03265 -0.02580 0.06373 0.07433 0.08185 0.08703 0.09018 0.09458 0.09652 0.10080 0.10524 0.11623 0.11944 0.12633 0.13251 0.13542 0.13935 0.14416 0.14727 0.15761 0.16152 0.16706 0.17294 0.17989 0.18120 0.18764 0.19187 0.19527 0.20010 0.20851 0.21404 0.21957 0.22326 0.22531 0.23438 0.24364 0.25162 0.26330 0.27611 0.28027 0.28923 0.29289 0.29619 0.30058 0.30294 0.31422 0.32240 0.32478 0.33008 0.33963 0.34601 0.35072 0.35234 0.35954 0.36508 0.36830 0.37080 0.37853 0.38044 0.38944 0.39604 0.40019 0.40978 0.41483 0.41615 0.42107 0.42790 0.43553 0.43844 0.44382 0.44618 0.45846 0.46379 0.47281 0.47594 0.48493 0.49771 0.51119 0.52267 0.53000 0.53748 0.54794 0.56199 0.56942 0.57255 0.58593 0.60337 0.62248 0.62472 0.62785 0.64786 0.66302 0.66736 0.67915 0.69193 0.70173 0.70623 0.72985 0.73662 0.74911 0.75278 0.78579 0.80072 0.84319 0.88163 0.91301 0.92501 0.92996 0.93192 0.93988 0.95242 0.96385 0.97775 0.99407 1.00690 1.03152 1.03971 1.05338 1.05742 1.06957 1.08562 1.10477 1.10973 1.11730 1.13353 1.15213 1.16542 1.18149 1.20178 1.22773 1.23081 1.24848 1.28250 1.30157 1.34585 1.35057 1.42064 1.45330 1.46769 1.48498 1.50489 1.65237 22.28244 22.35625 22.52931 22.53254 22.55147 22.56671 22.58362 22.59534 22.61893 22.65028 22.67960 22.68869 22.70110 22.71962 22.72374 22.77696 22.79899 31.32171 31.49303 41.49631 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 O N N 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 -0.274182 -0.153496 0.052064 -0.252247 -0.488813 0.332030 -0.576605 0.273749 -0.619361 0.542550 -0.440676 -0.413679 -0.235940 -0.231891 -0.404923 -0.417017 -0.356016 -0.364206 0.405437 -0.678604 0.243589 0.228406 0.231845 0.231055 0.225342 0.221071 0.230988 0.238769 0.238571 0.223944 0.223936 0.233154 0.239026 0.241251 0.279897 0.245676 0.246207 0.279100 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 O N N C C C C C C C C C C C C C C C C C -0.274182 -0.153496 0.052064 -0.008659 -0.028562 0.332030 -0.120208 0.273749 -0.167302 0.542550 -0.201907 -0.175108 -0.011996 -0.007955 -0.171769 -0.177991 -0.114765 -0.084308 0.405437 0.092379 0.00000 -1.06723582e+00 1.05554046e+00 3.27230386e-01 3.33302907e+02 -1.82211152e+01 1.89804773e+02 1.92754454e+01 9.04159659e+00 1.11430822e+02 -0.0004 -0.0003 0.0005 3.3257 4.2821 15.3501 21.1462 28.1904 34.8156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2013 27.8826 34.7540 38.4063 85.9017 93.1937 122.1647 173.5373 183.6810 190.9978 220.5670 245.3158 306.5738 335.5830 347.2945 356.4536 391.0611 395.7857 407.6371 428.9885 439.2054 453.9600 520.3725 533.3336 549.5031 584.7510 630.2324 635.0064 655.8583 721.1861 726.2480 756.4585 760.7687 784.7239 797.0781 815.3212 828.8438 844.7216 866.2788 866.7102 873.8893 897.4914 925.4335 944.5177 949.7371 968.0312 984.4654 985.8390 1004.5034 1021.9624 1039.9607 1050.5590 1056.0900 1081.8755 1104.3271 1111.6049 1137.5528 1158.2833 1169.2638 1170.9403 1181.6333 1193.3195 1195.0424 1214.2268 1221.2723 1251.8800 1263.2984 1293.3616 1298.5128 1302.8386 1307.3990 1318.8707 1321.2124 1354.5340 1387.4900 1389.5077 1410.2152 1423.4387 1446.3120 1459.5725 1468.2086 1471.7068 1475.9356 1476.7189 1487.5307 1504.4550 1580.3476 1595.7651 1615.7377 1620.2125 2973.1045 2982.3971 2988.6163 2992.6431 3011.0692 3042.0239 3044.8686 3073.3781 3082.5041 3101.5662 3113.6896 3120.9839 3121.2006 3126.8973 3136.3568 3157.2478 3163.4559 3191.4019 4.7502 4.7668 4.4130 3.6190 4.9037 3.7600 5.4857 3.8471 1.6554 1.7552 3.2957 3.5478 4.1690 2.9138 3.2893 3.4275 4.0277 4.5098 2.9467 3.3664 3.1384 4.2955 3.5558 4.1015 2.8126 5.7959 4.8964 4.5096 3.4970 3.5945 2.9773 1.6255 2.1508 3.7299 2.6345 3.6063 1.6481 1.8909 1.9899 3.5823 1.4037 2.1780 1.8553 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