Gaussian 09 GINC-KIMIK2023 CBGUSER 000169283 EM64L-G09RevD.01 8-Sep-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 228.2032999999999 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24301.inp" -scrdir="/scratch/" chk=000169283.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 000169283 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 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 6 4 20 21 5 7 10 11 12 13 8 22 9 23 9 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.4953 1.3961 1.3949 1.5139 1.095 1.0999 1.4469 1.3961 1.3838 1.3838 1.3948 1.3949 1.3949 1.0849 1.3948 1.0876 1.3949 1.0862 1.086 1.3948 1.0859 1.3949 1.085 1.3948 1.0875 1.3948 1.0875 1.3949 1.0861 1.3948 1.0861 1.3948 1.0861 1.395 1.0861 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 20 1 1 5 2 2 10 3 3 12 1 1 8 3 3 9 6 6 9 7 7 8 4 4 14 4 4 15 5 5 16 5 5 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 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 3 6 6 4 20 21 20 21 21 5 7 7 10 11 11 12 13 13 8 22 22 9 23 23 9 24 24 8 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 121.4151 118.5017 120.0832 113.7953 114.0321 107.9836 108.0271 109.1001 103.31 121.1782 119.8265 118.9952 119.191 119.2094 121.5997 120.0174 119.9829 119.9996 120.0016 121.9099 118.0729 120.0926 120.968 118.9394 120.0004 120.0239 119.9748 119.9957 120.0189 119.9854 119.1993 121.6321 119.1617 119.1988 121.5156 119.2848 120.003 120.9514 119.0454 119.9993 120.9482 119.0524 120.0072 120.0073 119.9852 120.0055 120.0031 119.9914 120.0035 119.999 119.9975 120.0038 120.0083 119.9879 119.9895 120.006 120.0044 119.9908 120.0088 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 2 2 6 6 2 2 3 3 1 1 20 20 21 21 1 1 7 7 1 1 5 5 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 1 1 22 22 3 3 23 23 6 6 24 24 4 4 26 26 4 4 27 27 5 5 28 28 5 5 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 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 2 2 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 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 4 20 21 4 20 21 5 7 5 7 8 22 8 22 10 11 10 11 10 11 12 13 12 13 9 23 9 23 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 9 24 9 24 8 25 8 25 7 25 7 25 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 119.9539 -4.5832 -118.7727 -60.0082 175.4548 61.2653 -0.0035 -179.9512 179.958 0.0103 179.9459 -1.5161 -0.0167 178.5213 90.0023 -89.9884 -142.295 37.7144 -30.647 149.3624 -89.9392 89.9655 90.0089 -90.0864 -0.0006 -179.9989 -179.9494 0.0523 179.9979 0.9545 -0.0118 -179.0552 179.9958 -0.3328 0.0054 179.6768 179.9014 -0.257 -0.0033 179.8384 -179.8956 0.0197 0.0091 179.9244 0.0134 179.6714 -178.58 1.0779 -0.0026 -179.9213 179.9956 0.077 -0.0038 179.9149 -179.6619 0.2568 0.0186 -179.7833 179.0859 -0.716 -0.0059 179.9146 -179.6847 0.2358 -0.0045 179.9875 -179.8492 0.1428 -0.0072 179.9671 -179.9241 0.0502 -0.0194 -179.931 179.7826 -0.129 0.013 179.9246 -179.9076 0.0041 0.0064 -179.9826 -179.9855 0.0254 -0.0006 179.9885 -179.9749 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9788 LenP2D= 32242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00337 0.00663 0.01615 0.01802 0.02000 0.02011 0.02049 0.02122 0.02144 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02159 0.02160 0.02161 0.02164 0.02177 0.02191 0.02203 0.02224 0.02229 0.02237 0.02267 0.02449 0.02576 0.05206 0.06479 0.10197 0.13790 0.14825 0.15843 0.15974 0.15997 0.15998 0.15999 0.16000 0.16000 0.16003 0.16003 0.16011 0.16081 0.16175 0.16238 0.21310 0.21966 0.21994 0.22004 0.22046 0.22264 0.22795 0.23135 0.23452 0.24001 0.24648 0.25344 0.25780 0.29259 0.31935 0.34028 0.34190 0.34824 0.35105 0.35151 0.35237 0.35260 0.35264 0.35267 0.35270 0.35273 0.35278 0.35285 0.35308 0.35412 0.35565 0.37202 0.39635 0.41994 0.42181 0.42301 0.42734 0.43021 0.43322 0.45304 0.46247 0.46401 0.46463 0.46488 0.46500 0.46566 0.46875 0.47405 0.47842 0.48651 0.50635 RFO step: Lambda=-1.99828003D-08. 1 2 3 0.00279693 0.00000356 0.00000000 0.00000131 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.89915 2.70502 2.68203 2.88523 2.08972 2.09528 2.83077 2.69049 2.67765 2.68355 2.68774 2.68735 2.66451 2.07119 2.66263 2.07140 2.67115 2.07073 2.07043 2.67388 2.07389 2.66672 2.07262 2.66843 2.07177 2.66819 2.07073 2.66983 2.07124 2.67551 2.07138 2.67239 2.07101 2.67247 2.07092 2.07088 2.07052 2.13698 2.07433 2.07183 2.00532 1.90087 1.90599 1.90397 1.89320 1.84804 2.15330 2.07402 2.05586 2.11072 2.10516 2.06697 2.09564 2.12557 2.06103 2.12616 2.06930 2.08752 2.12416 2.06997 2.08860 2.08627 2.09552 2.10137 2.08362 2.09601 2.10352 2.11119 2.08327 2.08872 2.10908 2.08102 2.09308 2.11255 2.07914 2.09130 2.11147 2.08420 2.08704 2.09574 2.09200 2.09545 2.09840 2.09155 2.09324 2.09813 2.08979 2.09526 2.09939 2.08849 2.09528 2.08499 2.09940 2.09880 2.08377 2.09980 2.09962 2.44928 0.30789 -1.70266 -0.68164 -2.82303 1.44961 0.03754 -3.10652 -3.11471 0.02441 3.12319 0.00390 -0.00814 -3.12742 2.14518 -1.02504 -1.99829 1.11469 0.00703 3.12000 -2.28422 0.90499 0.85982 -2.23416 -0.02234 -3.13128 3.11692 0.00798 3.11037 -0.02915 -0.00322 3.14045 -3.10936 0.03705 0.00432 -3.13246 -3.10528 0.05807 -0.00956 -3.12940 3.10055 -0.00784 0.00566 -3.10273 -0.01120 3.13760 3.10786 -0.02652 0.00310 -3.12940 3.11170 -0.02080 0.01371 -3.13701 -3.13512 -0.00266 0.00012 -3.14133 3.13963 -0.00181 -0.00233 3.13781 3.13442 -0.00863 0.00618 -3.13068 3.12587 -0.01099 0.00164 -3.13254 3.10997 -0.02421 0.00194 -3.14012 -3.13980 0.00133 -0.00085 3.14121 -3.14099 0.00107 0.00131 3.14074 3.13816 -0.00560 -0.00518 3.13858 3.12896 -0.01046 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00004 -0.00008 0.00003 0.00002 -0.00002 -0.00003 0.00001 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0.00000 -0.00017 -0.00024 -0.00003 -0.00010 0.00005 -0.00007 0.00004 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 0.00010 0.00002 0.00017 0.00009 0.00001 0.00000 0.00002 0.00000 -0.00015 -0.00013 -0.00007 -0.00005 0.00004 0.00002 0.00003 0.00002 0.00004 -0.00001 0.00011 0.00005 0.00002 -0.00003 0.00014 0.00009 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00008 -0.00001 -0.00003 0.00004 0.00007 0.00000 0.00007 0.00000 -0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00010 -0.00010 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00018 0.00020 -0.00002 -0.00007 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 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-0.00133 -0.00111 -0.00143 -0.00121 -0.00050 -0.00048 -0.00051 -0.00050 -0.00003 0.00010 -0.00002 0.00011 0.00020 0.00030 -0.00001 0.00009 -0.00024 -0.00031 -0.00003 -0.00010 -0.00003 0.00007 -0.00004 0.00005 -0.00002 0.00007 0.00000 0.00009 0.00008 0.00008 0.00003 0.00002 0.00005 0.00007 -0.00008 -0.00006 -0.00007 -0.00010 -0.00007 -0.00009 0.00003 0.00009 -0.00007 -0.00001 0.00005 -0.00002 0.00013 0.00006 0.00011 0.00002 0.00001 -0.00008 -0.00002 0.00008 -0.00011 -0.00001 -0.00001 0.00005 -0.00007 -0.00001 -0.00003 -0.00009 0.00004 -0.00002 -0.00013 -0.00006 -0.00004 0.00003 0.00009 0.00002 -0.00001 -0.00008 2.89914 2.70508 2.68200 2.88517 2.08971 2.09532 2.83080 2.69045 2.67770 2.68350 2.68775 2.68737 2.66455 2.07117 2.66267 2.07140 2.67109 2.07074 2.07043 2.67383 2.07390 2.66679 2.07260 2.66843 2.07176 2.66819 2.07073 2.66986 2.07124 2.67547 2.07138 2.67238 2.07101 2.67247 2.07092 2.07088 2.07052 2.13688 2.07444 2.07182 2.00558 1.90079 1.90587 1.90398 1.89321 1.84794 2.15331 2.07401 2.05587 2.11055 2.10536 2.06694 2.09553 2.12569 2.06102 2.12616 2.06935 2.08746 2.12418 2.06999 2.08856 2.08628 2.09548 2.10140 2.08361 2.09599 2.10355 2.11122 2.08322 2.08874 2.10907 2.08113 2.09297 2.11255 2.07914 2.09129 2.11147 2.08424 2.08700 2.09573 2.09202 2.09544 2.09841 2.09150 2.09327 2.09813 2.08980 2.09524 2.09938 2.08851 2.09527 2.08498 2.09937 2.09884 2.08378 2.09979 2.09962 2.45248 0.31097 -1.69936 -0.67882 -2.82033 1.45252 0.03718 -3.10687 -3.11469 0.02445 3.12349 0.00426 -0.00820 -3.12743 2.14377 -1.02622 -1.99961 1.11358 0.00560 3.11879 -2.28472 0.90450 0.85931 -2.23466 -0.02237 -3.13118 3.11690 0.00809 3.11058 -0.02884 -0.00323 3.14054 -3.10960 0.03673 0.00429 -3.13256 -3.10531 0.05813 -0.00960 -3.12934 3.10053 -0.00777 0.00566 -3.10264 -0.01112 3.13768 3.10789 -0.02650 0.00315 -3.12933 3.11162 -0.02086 0.01364 -3.13711 -3.13519 -0.00275 0.00015 -3.14124 3.13956 -0.00183 -0.00227 3.13780 3.13454 -0.00857 0.00629 -3.13066 3.12588 -0.01107 0.00161 -3.13246 3.10986 -0.02421 0.00193 -3.14007 -3.13986 0.00131 -0.00088 3.14112 -3.14095 0.00105 0.00118 3.14067 3.13812 -0.00557 -0.00509 3.13860 3.12895 -0.01054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.009958 0.002797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.880632e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 6 4 20 21 5 7 10 11 12 13 8 22 9 23 9 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.5342 1.4314 1.4193 1.5268 1.1058 1.1088 1.498 1.4237 1.417 1.4201 1.4223 1.4221 1.41 1.096 1.409 1.0961 1.4135 1.0958 1.0956 1.415 1.0975 1.4112 1.0968 1.4121 1.0963 1.4119 1.0958 1.4128 1.0961 1.4158 1.0961 1.4142 1.0959 1.4142 1.0959 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 20 1 1 5 2 2 10 3 3 12 1 1 8 3 3 9 6 6 9 7 7 8 4 4 14 4 4 15 5 5 16 5 5 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 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 3 6 6 4 20 21 20 21 21 5 7 7 10 11 11 12 13 13 8 22 22 9 23 23 9 24 24 8 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 122.4397 118.8501 118.7074 114.8964 108.912 109.2053 109.0893 108.4726 105.8849 123.375 118.8325 117.7923 120.9351 120.6165 118.4287 120.0714 121.7864 118.0881 121.8198 118.5621 119.6058 121.7052 118.6004 119.6682 119.5344 120.0645 120.3998 119.3828 120.0923 120.5228 120.9623 119.3627 119.6749 120.8411 119.2337 119.9246 121.0402 119.1257 119.8224 120.9784 119.4157 119.5788 120.0768 119.8629 120.0603 120.2294 119.837 119.9336 120.214 119.7361 120.0493 120.286 119.6619 120.0507 119.4613 120.2865 120.2522 119.391 120.3097 120.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 2 2 6 6 2 2 3 3 1 1 20 20 21 21 1 1 7 7 1 1 5 5 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 1 1 22 22 3 3 23 23 6 6 24 24 4 4 26 26 4 4 27 27 5 5 28 28 5 5 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 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 2 2 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 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 4 20 21 4 20 21 5 7 5 7 8 22 8 22 10 11 10 11 10 11 12 13 12 13 9 23 9 23 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 9 24 9 24 8 25 8 25 7 25 7 25 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 140.3333 17.6409 -97.5553 -39.0551 -161.7475 83.0563 2.1509 -177.9905 -178.4599 1.3987 178.9454 0.2234 -0.4661 -179.1881 122.9095 -58.7302 -114.4934 63.8669 0.4028 178.7631 -130.876 51.8518 49.2641 -128.0081 -1.2802 -179.4093 178.5863 0.4572 178.2111 -1.67 -0.1843 179.9346 -178.1534 2.1225 0.2473 -179.4768 -177.9195 3.327 -0.5476 -179.3012 177.6483 -0.449 0.324 -177.7733 -0.6417 179.7714 178.0672 -1.5197 0.1778 -179.3013 178.2874 -1.1918 0.7855 -179.7376 -179.629 -0.1522 0.0069 -179.9847 179.8877 -0.1039 -0.1334 179.7834 179.5888 -0.4944 0.3543 -179.3747 179.0993 -0.6297 0.0937 -179.4811 178.188 -1.3869 0.1113 -179.9156 -179.8972 0.076 -0.0487 179.9782 -179.9654 0.0614 0.0753 179.951 179.8035 -0.3209 -0.2968 179.8275 179.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495254 0.000000 1.396111 2.522124 0.000000 2.520815 1.513945 3.607908 0.000000 2.476693 2.924779 1.446856 4.021597 0.000000 1.394851 2.484327 2.418057 3.066942 3.750658 0.000000 2.415972 3.797659 1.396057 4.767279 2.449612 2.789658 0.000000 2.415984 3.772688 2.792128 4.372367 4.238810 1.394864 2.415897 0.000000 2.789792 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17435 0.81376 0.75682 0.38645 0.89968 0.90448 0.80641 -0.10847 -0.09434 0.09796 1.17413 0.81405 0.71456 0.78451 0.90552 0.91475 0.91028 0.15762 0.20490 0.18941 1.17425 0.81370 0.75352 0.42480 0.90690 0.91729 0.82699 -0.06325 -0.05319 0.15677 1.17436 0.81388 0.75933 0.34638 0.91498 0.84479 0.84901 -0.19726 0.01072 -0.04900 1.17428 0.81375 0.75516 0.43805 0.84787 0.90060 0.89252 0.04291 -0.06372 -0.08058 1.17432 0.81394 0.75229 0.53208 0.91762 0.91209 0.81271 0.18922 0.03344 0.22249 1.17435 0.81396 0.75408 0.52403 0.91881 0.90718 0.80757 0.23648 0.02559 0.22308 1.17437 0.81409 0.75421 0.52538 0.90187 0.92452 0.80089 0.05725 0.13481 0.17707 1.17437 0.81412 0.75440 0.51740 0.89971 0.92140 0.80713 0.03316 0.11666 0.21224 1.17433 0.81400 0.75184 0.53147 0.92848 0.85206 0.86458 0.03313 0.24185 0.23703 1.17433 0.81397 0.75272 0.52860 0.94416 0.84960 0.85234 0.16529 0.16411 0.15746 1.17435 0.81394 0.75256 0.53482 0.84912 0.88961 0.89613 0.21874 0.07597 0.21439 1.17435 0.81395 0.75234 0.53485 0.83797 0.90306 0.89323 0.13713 0.16094 0.19063 1.17438 0.81409 0.75566 0.50873 0.94158 0.83828 0.84499 0.13550 0.12648 0.11018 1.17438 0.81409 0.75545 0.51318 0.92453 0.84692 0.85327 -0.03999 0.20230 0.20473 1.17438 0.81410 0.75601 0.50740 0.83171 0.90108 0.89239 0.10349 0.12932 0.11800 1.17438 0.81411 0.75605 0.50962 0.84034 0.89000 0.89409 0.19402 0.01847 0.13886 1.17437 0.81414 0.75454 0.51858 0.93714 0.84232 0.84899 0.10000 0.12777 0.12860 1.17438 0.81413 0.75471 0.52436 0.84142 0.90555 0.87966 0.16935 0.14724 0.03946 0.51606 0.23528 0.51483 0.26453 0.52216 0.23920 0.51961 0.22451 0.52122 0.24919 0.52093 0.24692 0.52209 0.23987 0.52164 0.22476 0.51920 0.22273 0.51909 0.22973 0.52149 0.24959 0.52132 0.25070 0.52091 0.24436 0.52074 0.24635 0.52083 0.24756 0.52054 0.24640 -0.1591 -0.2131 0.2149 0.3419 -103.1757 -103.8183 -107.4905 4.5519 -0.6835 4.1069 1.6525 1.0098 -2.6623 4.5519 -0.6835 4.1069 27.3362 15.4012 3.3512 -14.1242 -7.9102 12.8976 -8.3884 -5.7812 -24.3850 20.4602 -4162.6236 -2149.0846 -570.2370 26.7098 -76.0048 58.7181 -22.2828 -9.7084 13.1353 -1039.1710 -799.3613 -465.0061 26.8817 6.8844 -3.6887 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534162 0.000000 1.431435 2.599739 0.000000 2.580101 1.526796 3.824229 0.000000 2.579172 3.079123 1.497978 4.422066 0.000000 1.419268 2.543471 2.452554 2.996509 3.854216 0.000000 2.457988 3.887056 1.423744 4.953142 2.501967 2.799930 0.000000 2.472374 3.858435 2.850854 4.360208 4.346798 1.409995 2.436734 0.000000 2.855221 4.388223 2.474045 5.182258 3.816306 2.439472 1.409004 1.413510 0.000000 3.696980 2.561858 5.031072 1.416950 5.627158 3.859130 6.137726 5.230879 6.233989 0.000000 3.170273 2.560499 4.208102 1.420073 4.818782 3.443234 5.168918 4.588602 5.340983 2.437253 0.000000 3.722679 4.237422 2.530217 5.390384 1.422289 4.894234 3.056271 5.189650 4.421400 6.693673 5.478133 0.000000 3.211438 3.194512 2.551568 4.643208 1.422085 4.554490 3.660051 5.251286 4.888038 5.616284 5.341438 2.439230 0.000000 4.895803 3.866177 6.237212 2.464307 6.870426 4.861072 7.265900 6.138418 7.238061 1.414956 2.821180 7.826904 6.943146 0.000000 4.506737 3.861307 5.589223 2.462255 6.219964 4.534408 6.463013 5.597523 6.480230 2.818296 1.411168 6.809987 6.718086 2.442990 0.000000 4.948856 5.191839 3.833402 6.344474 2.467397 6.210128 4.402685 6.575456 5.792071 7.579671 6.462066 1.412072 2.820346 8.709234 7.749701 0.000000 4.576588 4.382868 3.846844 5.724782 2.466358 5.945845 4.840282 6.623615 6.154705 6.648727 6.349004 2.818844 1.411947 7.926290 7.671823 2.441901 0.000000 5.229626 4.378435 6.475775 2.851997 7.126514 5.149755 7.410721 6.303054 7.350388 2.449868 2.451066 7.881511 7.421597 1.412814 1.415817 8.788092 8.380556 0.000000 5.302063 5.258031 4.354417 6.495026 2.857127 6.660665 5.148597 7.198469 6.543399 7.565072 6.854736 2.450232 2.451046 8.759042 8.147758 1.414170 1.414213 9.021088 0.000000 2.162464 1.105831 2.687547 2.158311 2.609974 3.428238 4.091654 4.616409 4.881837 3.235787 2.877747 3.606314 2.600581 4.450439 4.192447 4.364831 3.580243 4.838390 4.359754 0.000000 2.168446 1.108773 3.162261 2.152500 3.543131 3.000432 4.410528 4.298283 4.876044 2.611670 3.454897 4.850151 3.259620 4.024596 4.614274 5.690661 4.413748 4.846533 5.515840 1.767322 0.000000 2.168650 2.710485 3.441114 2.665500 4.741471 1.096024 3.895738 2.171703 3.431673 3.196462 3.191048 5.821304 5.284661 4.051317 4.044831 7.091265 6.657853 4.419582 7.457340 3.746949 3.037018 0.000000 3.446057 4.768261 2.173178 5.908207 2.671684 3.895903 1.096139 3.430139 2.171579 7.130705 6.073179 2.811033 3.835299 8.276731 7.379553 4.017789 4.789198 8.390101 4.871678 4.790130 5.266940 4.991789 0.000000 3.459825 4.719836 3.946575 4.995192 5.442451 2.176441 3.434152 1.095785 2.183196 5.689268 5.159762 6.259622 6.321982 6.435674 5.969888 7.653011 7.703522 6.566185 8.293215 5.567723 5.096330 2.500556 4.341330 0.000000 3.950814 5.483811 3.462327 6.241700 4.677441 3.437102 2.175714 2.184375 1.095625 7.273311 6.322229 5.098256 5.777044 8.227165 7.395198 6.423260 6.973113 8.286084 7.258506 5.957687 5.951963 4.342933 2.500988 2.524461 0.000000 3.925774 2.762805 5.229395 2.176496 5.768614 4.124832 6.358307 5.491262 6.480236 1.097453 3.433089 6.967628 5.531192 2.178088 3.915743 7.797084 6.545811 3.441618 7.617067 3.467863 2.346072 3.484852 7.335039 5.952264 7.520785 0.000000 2.988251 2.756804 3.709840 2.177345 4.267614 3.398270 4.567182 4.341236 4.848464 3.431063 1.096782 4.709753 5.021060 3.917944 2.176818 5.731016 5.992090 3.443900 6.307325 2.849727 3.819512 3.467983 5.373337 5.011016 5.782957 4.339106 0.000000 3.923008 4.660801 2.728379 5.641956 2.177788 4.880475 2.863349 4.967176 4.094728 7.017705 5.495770 1.096333 3.433244 8.051651 6.759374 2.176160 3.915107 7.944693 3.441774 4.161973 5.418799 5.840474 2.531159 5.973133 4.643345 7.415583 4.588296 0.000000 3.033147 2.855021 2.767770 4.341458 2.180310 4.269070 3.917849 5.083942 4.943016 5.105437 5.291434 3.434481 1.095781 6.492084 6.635674 3.915755 2.172964 7.156058 3.440020 2.538088 2.568109 4.867998 4.287464 6.091410 5.879020 4.838101 5.179232 4.341841 0.000000 5.798831 4.739594 7.167924 3.453129 7.794748 5.697126 8.195190 6.956069 8.117925 2.178959 3.917214 8.811709 7.751049 1.096052 3.438650 9.661085 8.706131 2.179154 9.617806 5.342460 4.700770 4.805522 9.220632 7.170479 9.093409 2.504036 5.013975 9.084865 7.201741 0.000000 5.210322 4.734624 6.146626 3.451961 6.756011 5.198898 6.898897 6.093720 6.888493 3.914410 2.175332 7.155339 7.392064 3.437386 1.096125 8.079112 8.292642 2.180556 8.610899 4.959071 5.584160 4.798563 7.751078 6.416950 7.721374 5.011859 2.503680 6.965402 7.433257 4.346544 0.000000 5.851367 6.140304 4.704134 7.192341 3.455547 7.050667 5.095195 7.317135 6.444632 8.469248 7.147889 2.174899 3.916249 9.527754 8.368285 1.095932 3.437388 9.487051 2.180158 5.298633 6.714931 7.948765 4.578451 8.366694 6.968039 8.760927 6.325198 2.500903 5.011673 10.509155 8.576612 0.000000 5.286923 4.896451 4.723417 6.206113 3.454178 6.634269 5.755735 7.393352 7.014866 6.947459 6.973815 3.914666 2.173949 8.230938 8.249116 3.437322 1.095886 8.816152 2.180173 4.128533 4.708772 7.253745 5.744764 8.448013 7.848884 6.701434 6.750011 5.010955 2.495287 8.910032 8.941710 4.346801 0.000000 6.295055 5.474248 7.533611 3.947860 8.192037 6.131226 8.421485 7.212668 8.294598 3.444647 3.444546 8.896020 8.501870 2.181423 2.183761 9.785313 9.431083 1.095864 10.037615 5.910810 5.921361 5.351798 9.399730 7.377708 9.187163 4.348210 4.349441 8.913846 8.244301 2.514511 2.514886 10.441298 9.854343 0.000000 6.377155 6.239743 5.450036 7.428301 3.952796 7.746507 6.213623 8.293130 7.614924 8.446679 7.772761 3.444184 3.444658 9.609765 9.017587 2.182732 2.182658 9.870027 1.095671 5.291968 6.449739 8.522966 5.868299 9.387571 8.297038 8.474755 7.236786 4.347740 4.344851 10.439341 9.454438 2.515916 2.515798 10.860818 0.000000 0.5676478 0.2340172 0.1893419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9627 LenP2D= 31435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.81D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.307013224862 -732.427041825416 -0.120028600554 -732.594205352134 -0.167163526718 -732.592974930441 0.001230421693 -732.595705369365 -0.002730438924 -732.595997125163 -0.000291755798 -732.596014683686 -0.000017558523 -732.596043404976 -0.000028721290 -732.596043507826 -0.000000102850 -732.596043854157 -0.000000346330 -732.596044070867 -0.000000216710 -732.596044092974 -0.000000022107 -732.596044093993 -0.000000001019 -732.596044094207 -0.000000000214 -732.596044094188 0.000000000018 -732.596044094 15 7.299178668024e+02 -4.252281133940e+03 1.513973167104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26063733e-02 -8.38295424e-02 8.45312410e-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 6 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 0.006884020 -0.007040557 0.004743496 0.004371982 -0.012512270 0.016180687 0.001465911 0.012381232 -0.004682617 -0.030158848 0.012783524 0.017158313 -0.003768633 -0.005287538 0.000723061 0.003804895 0.012411587 -0.000405261 -0.006634442 0.009103633 -0.006159365 0.006857051 0.009190612 0.000330745 -0.005181093 0.009595380 -0.006357041 0.017829413 0.004785589 0.004383796 0.001313054 -0.012541629 -0.013581855 0.002967765 -0.006544675 -0.010532302 -0.007104566 0.001070880 0.010321004 0.011896218 0.004957492 0.003765615 -0.000769678 -0.008563913 -0.009418062 0.000186759 -0.007787032 -0.007953970 -0.007306604 -0.002173252 0.008299390 0.011898726 -0.003956697 -0.005668275 -0.007537121 -0.011829384 0.000689721 -0.008034731 -0.000915847 -0.004529744 0.004037758 0.002672651 0.005488391 0.006396630 -0.003563797 0.002636389 -0.005204013 -0.003041491 -0.001254259 0.003599807 0.005823861 -0.000385603 -0.002700371 0.005436967 -0.003264346 -0.002249622 0.003898705 0.005482517 -0.007551109 -0.001105369 -0.000135498 0.004119169 0.003628379 -0.003409669 0.001630982 0.005579759 0.002644492 0.006345566 0.002242463 0.001988329 0.000260864 -0.004934651 -0.004900361 0.000354352 -0.004715764 -0.004981642 -0.004233570 -0.001041601 0.005169370 0.005947747 -0.002286775 -0.002737727 -0.003734268 -0.005720471 0.000352277 0.030158848 0.007291579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.614597591018 -732.614638232598 -0.000040641580 -732.614638216920 0.000000015678 -732.614638351871 -0.000000134951 -732.614638401160 -0.000000049288 -732.614638403937 -0.000000002777 -732.614638404029 -0.000000000092 -732.614638404033 -0.000000000004 -732.614638404054 -0.000000000021 -732.614638404 9 7.286016873252e+02 -4.175990010374e+03 1.476576696587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.917911 -9.915543 -9.914455 -9.912596 -9.908401 -9.908300 -9.907859 -9.906838 -9.906312 -9.903768 -9.903027 -9.902866 -9.902549 -9.902534 -9.902182 -9.901663 -9.901531 -9.899277 -9.898615 -0.790478 -0.775418 -0.766246 -0.712671 -0.702182 -0.676098 -0.670431 -0.666867 -0.651584 -0.612461 -0.561005 -0.552068 -0.542398 -0.534261 -0.519902 -0.511139 -0.470592 -0.455639 -0.442489 -0.418749 -0.413601 -0.409670 -0.400398 -0.394734 -0.387432 -0.374670 -0.370512 -0.369491 -0.367484 -0.358961 -0.347077 -0.327833 -0.323837 -0.317214 -0.310199 -0.304617 -0.302174 -0.294861 -0.289735 -0.285627 -0.241049 -0.228124 -0.225558 -0.221450 -0.208725 -0.205138 -0.056292 -0.041209 -0.037955 -0.033707 -0.030974 -0.013529 0.083866 0.089175 0.094176 0.097213 0.104119 0.113107 0.118799 0.127591 0.132830 0.133981 0.136786 0.138626 0.139522 0.145881 0.151144 0.154725 0.165491 0.170021 0.178614 0.186946 0.199177 0.206472 0.211451 0.216551 0.222745 0.230652 0.234159 0.246385 0.248336 0.261142 0.262782 0.270312 0.277673 0.281859 0.288117 0.292313 0.294302 0.308137 0.314619 0.318946 0.331483 0.337146 0.341139 0.349283 0.353354 0.359149 0.360673 0.363997 0.369069 0.373310 0.375020 0.377756 0.383064 0.385918 0.396281 0.401514 0.403213 0.405173 0.410054 0.411304 0.417891 0.426693 0.434509 0.438547 0.445143 0.446222 0.454605 0.461876 0.467833 0.480621 0.495500 0.501211 0.504979 0.524304 0.533051 0.540621 0.547552 0.580054 0.584132 0.592103 0.613284 0.617048 0.622597 0.627640 0.633187 0.639291 0.647918 0.648356 0.657788 0.673000 0.694698 0.708850 0.734306 0.748807 0.771610 0.786268 0.811726 0.829507 0.889578 0.901568 0.912439 0.917083 0.923308 0.930886 0.943975 0.954211 0.967841 0.972609 1.005868 1.017322 1.027765 1.038644 1.042689 1.082020 1.110615 1.119105 1.135404 1.170589 1.173961 1.197963 1.206991 1.215157 1.234849 1.261764 1.280441 1.316920 1.346421 1.383081 1.397640 1.487673 1.492689 1.507038 22.274654 22.376398 22.438537 22.538165 22.551684 22.555653 22.559208 22.586362 22.611417 22.643402 22.661185 22.673834 22.678369 22.686831 22.706578 22.730208 22.777741 22.781139 22.797497 15.954128 15.955122 15.953719 15.955453 15.955824 15.955363 15.956359 15.954451 15.954617 15.955890 15.955741 15.955319 15.955567 15.956358 15.954723 15.955262 15.954958 15.954606 15.954115 1.465294 1.477685 1.495732 1.492395 1.573301 1.601797 1.604286 1.647246 1.661943 1.546280 1.499988 1.431322 1.431932 1.502598 1.452748 1.414817 1.016946 1.028864 1.111895 1.271568 1.371709 1.243650 1.336468 1.329099 1.329475 1.189077 1.248622 1.193365 1.228397 1.246376 1.240110 1.075175 1.195649 1.139257 1.097433 1.293431 1.373273 1.347590 1.451161 1.469408 1.159465 1.135343 1.128755 1.153951 1.218488 1.229904 1.403224 1.362381 1.371874 1.392053 1.427085 1.503577 1.401812 1.231774 1.531282 1.555745 1.320205 1.263412 1.302461 1.124211 1.156575 1.158951 1.140003 1.161715 1.135267 1.185616 1.207213 1.273609 1.285950 1.341032 1.177146 1.157515 1.498581 1.631229 0.940495 1.168389 0.997567 1.134258 1.078439 1.151609 1.154059 1.247797 1.221076 1.297940 1.233944 1.345540 1.356755 1.454381 1.436102 1.536786 1.345487 1.802171 1.535049 1.381813 1.754786 1.931149 1.623062 1.636100 1.695965 1.719123 1.643579 1.684780 1.559840 1.481904 1.735193 1.749775 1.550008 1.776484 1.736778 1.710134 1.646769 2.040632 1.799587 2.043397 2.005940 2.156377 2.297657 1.842664 1.872240 1.923551 2.032602 1.937944 1.824645 1.924489 2.140535 1.996938 1.973155 2.086117 2.112306 2.038115 1.784358 1.941688 2.088098 2.955301 2.765077 2.086999 2.976996 2.144479 2.624918 2.439404 2.006750 1.888040 2.388068 2.642709 2.643151 2.339408 2.420391 2.361821 2.133586 2.462188 2.818756 2.855478 2.971429 2.910467 2.953145 2.972285 2.865645 2.885960 2.834914 2.963019 2.958411 3.052694 2.985947 3.044138 3.060271 2.850900 2.653465 2.643632 2.617641 2.577624 2.569296 2.792629 2.883629 2.654388 2.814392 2.738060 2.793268 2.790444 2.734009 2.801526 2.777153 2.876319 2.912126 2.936640 57.410514 57.406663 57.405758 57.411971 57.407884 57.407981 57.406325 57.404014 57.403292 57.400464 57.400344 57.395676 57.395352 57.402632 57.391699 57.394517 57.381349 57.381126 57.383058 7.286016873252D+02 PT5736.800S Fri Sep 8 01:46:56 2017 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 C 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 0.362907 -0.769726 0.142225 0.532805 0.279162 -0.360194 -0.385136 -0.264442 -0.250574 -0.428775 -0.402572 -0.419627 -0.398448 -0.249879 -0.248859 -0.227886 -0.229933 -0.246456 -0.250268 0.248660 0.220646 0.238643 0.255879 0.229588 0.232146 0.238043 0.253605 0.258069 0.251178 0.228922 0.227985 0.234735 0.232915 0.231608 0.233056 0.00000 -9.90830 -9.90786 -9.90684 -9.90631 -9.90377 -9.90303 -9.90287 -9.90255 -9.90253 -9.90218 -9.90166 -9.90153 -9.89928 -9.89862 -0.79048 -0.77542 -0.76625 -0.71267 -0.70218 -0.67610 -0.67043 -0.66687 -0.65158 -0.61246 -0.56101 -0.55207 -0.54240 -0.53426 -0.51990 -0.51114 -0.47059 -0.45564 -0.44249 -0.41875 -0.41360 -0.40967 -0.40040 -0.39473 -0.38743 -0.37467 -0.37051 -0.36949 -0.36748 -0.35896 -0.34708 -0.32783 -0.32384 -0.31721 -0.31020 -0.30462 -0.30217 -0.29486 -0.28973 -0.28563 -0.24105 -0.22812 -0.22556 -0.22145 -0.20872 -0.20514 -0.05629 -0.04121 -0.03796 -0.03371 -0.03097 -0.01353 0.08387 0.08918 0.09418 0.09721 0.10412 0.11311 0.11880 0.12759 0.13283 0.13398 0.13679 0.13863 0.13952 0.14588 0.15114 0.15472 0.16549 0.17002 0.17861 0.18695 0.19918 0.20647 0.21145 0.21655 0.22275 0.23065 0.23416 0.24639 0.24834 0.26114 0.26278 0.27031 0.27767 0.28186 0.28812 0.29231 0.29430 0.30814 0.31462 0.31895 0.33148 0.33715 0.34114 0.34928 0.35335 0.35915 0.36067 0.36400 0.36907 0.37331 0.37502 0.37776 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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 1.17441 0.81383 0.75056 0.45215 0.89665 0.88016 0.79307 -0.13385 -0.06668 0.14469 1.17420 0.81407 0.71664 0.74502 0.88352 0.90235 0.91294 0.13112 0.19120 0.21556 1.17435 0.81379 0.74873 0.49514 0.89700 0.88490 0.81810 -0.12214 -0.02874 0.15238 1.17442 0.81394 0.75520 0.40544 0.89522 0.76551 0.91209 -0.15396 0.19966 -0.26505 1.17437 0.81384 0.75210 0.47550 0.83007 0.84957 0.91554 0.08250 0.03385 -0.21983 1.17438 0.81398 0.75142 0.56006 0.92809 0.88848 0.79928 0.20226 0.04595 0.20717 1.17439 0.81398 0.75245 0.55458 0.92368 0.88858 0.79818 0.21073 0.04933 0.22185 1.17441 0.81413 0.75450 0.53535 0.90416 0.90582 0.79627 0.04030 0.13634 0.18476 1.17441 0.81414 0.75348 0.53557 0.90030 0.90277 0.80470 0.02422 0.12697 0.22000 1.17440 0.81404 0.75102 0.56093 0.91275 0.77446 0.92384 0.07793 0.25566 0.21885 1.17438 0.81402 0.75159 0.55114 0.92584 0.76878 0.91897 0.10833 0.22032 0.13710 1.17440 0.81399 0.75143 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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 0.295010 -0.686623 0.166488 0.497513 0.292491 -0.371058 -0.387745 -0.246041 -0.256566 -0.463876 -0.370482 -0.413233 -0.369253 -0.224787 -0.233098 -0.230615 -0.245201 -0.248681 -0.243224 0.250442 0.215934 0.247790 0.249910 0.227818 0.227591 0.231972 0.240601 0.248175 0.241058 0.223899 0.224041 0.225959 0.227113 0.226912 0.229764 0.00000 -7.29033054e-02 -7.21541064e-02 2.88838940e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1853 -0.1834 0.0734 0.2709 -102.8395 -109.5617 -102.4096 4.3831 2.9266 -1.8958 2.0974 -4.6248 2.5274 4.3831 2.9266 -1.8958 31.4305 30.1874 9.9959 -24.2716 -31.4123 -9.0210 -2.6321 -8.1083 -15.4573 13.4673 -5143.6079 -1837.0468 -760.9329 -62.6286 -32.6721 -8.9379 131.2198 -90.1060 210.3828 -1157.6869 -937.7562 -438.6243 71.7243 -38.5669 -25.9402 0 -732.6146384 5.056E-9 1.052E-5 1.5593903,-3.4384327,1.8790424,3.2587442,2.1758765,-1.4094803 C01 [X(C19H16)] -0.0729033 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0.000010824 -0.000003392 -0.000004829 -0.000001389 -0.000003152 0.000003212 -0.000003278 -0.000000116 0.000006920 0.000001217 -0.000000079 -0.000002459 -0.000003557 0.000002657 -0.000002374 -0.000001742 -0.000001322 0.000000291 -0.000001518 -0.000001635 -0.000003052 0.000001135 0.000001466 0.000003875 0.000000279 -0.000003350 -0.000001835 228.2032999999999 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000169283 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25284.inp" -scrdir="/scratch/" chk=000169283-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 000169283 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 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000035 0.042056 0.012355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.894572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.1969774888 222 520 222 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534162 0.000000 1.431435 2.599738 0.000000 2.580101 1.526796 3.824228 0.000000 2.579172 3.079124 1.497978 4.422066 0.000000 1.419269 2.543471 2.452555 2.996509 3.854217 0.000000 2.457989 3.887056 1.423744 4.953142 2.501966 2.799930 0.000000 2.472374 3.858435 2.850853 4.360208 4.346798 1.409995 2.436733 0.000000 2.855221 4.388223 2.474045 5.182258 3.816306 2.439472 1.409003 1.413510 0.000000 3.696980 2.561858 5.031072 1.416951 5.627159 3.859130 6.137726 5.230879 6.233990 0.000000 3.170273 2.560499 4.208102 1.420073 4.818782 3.443234 5.168918 4.588602 5.340984 2.437254 0.000000 3.722679 4.237423 2.530217 5.390383 1.422289 4.894234 3.056271 5.189650 4.421400 6.693673 5.478133 0.000000 3.211439 3.194513 2.551569 4.643208 1.422086 4.554492 3.660051 5.251286 4.888039 5.616284 5.341438 2.439230 0.000000 4.895803 3.866177 6.237211 2.464307 6.870426 4.861072 7.265900 6.138418 7.238061 1.414956 2.821181 7.826904 6.943146 0.000000 4.506738 3.861307 5.589222 2.462255 6.219964 4.534408 6.463014 5.597523 6.480231 2.818297 1.411168 6.809987 6.718087 2.442991 0.000000 4.948856 5.191839 3.833402 6.344473 2.467397 6.210129 4.402685 6.575456 5.792071 7.579671 6.462065 1.412072 2.820347 8.709233 7.749701 0.000000 4.576588 4.382869 3.846845 5.724783 2.466358 5.945846 4.840282 6.623615 6.154705 6.648727 6.349004 2.818844 1.411947 7.926290 7.671823 2.441902 0.000000 5.229626 4.378434 6.475774 2.851996 7.126514 5.149755 7.410721 6.303053 7.350388 2.449868 2.451066 7.881511 7.421597 1.412814 1.415816 8.788091 8.380556 0.000000 5.302063 5.258031 4.354417 6.495025 2.857127 6.660665 5.148597 7.198468 6.543398 7.565072 6.854736 2.450232 2.451045 8.759042 8.147758 1.414170 1.414212 9.021087 0.000000 2.162464 1.105831 2.687546 2.158310 2.609975 3.428238 4.091653 4.616408 4.881836 3.235787 2.877746 3.606314 2.600582 4.450439 4.192447 4.364831 3.580244 4.838389 4.359754 0.000000 2.168445 1.108772 3.162261 2.152501 3.543131 3.000432 4.410527 4.298282 4.876044 2.611670 3.454897 4.850151 3.259620 4.024596 4.614274 5.690661 4.413749 4.846533 5.515840 1.767321 0.000000 2.168651 2.710485 3.441114 2.665500 4.741471 1.096024 3.895739 2.171703 3.431673 3.196462 3.191048 5.821304 5.284662 4.051317 4.044831 7.091265 6.657854 4.419582 7.457341 3.746949 3.037019 0.000000 3.446058 4.768262 2.173178 5.908207 2.671684 3.895903 1.096139 3.430139 2.171579 7.130705 6.073179 2.811033 3.835300 8.276731 7.379553 4.017789 4.789198 8.390100 4.871678 4.790130 5.266939 4.991789 0.000000 3.459825 4.719835 3.946575 4.995192 5.442451 2.176440 3.434152 1.095785 2.183196 5.689267 5.159762 6.259622 6.321982 6.435673 5.969888 7.653011 7.703522 6.566184 8.293214 5.567722 5.096329 2.500555 4.341330 0.000000 3.950814 5.483811 3.462327 6.241701 4.677441 3.437102 2.175714 2.184375 1.095625 7.273312 6.322230 5.098256 5.777045 8.227165 7.395198 6.423260 6.973113 8.286083 7.258506 5.957687 5.951963 4.342933 2.500989 2.524461 0.000000 3.925775 2.762805 5.229395 2.176497 5.768615 4.124833 6.358307 5.491262 6.480237 1.097453 3.433090 6.967629 5.531193 2.178087 3.915743 7.797084 6.545812 3.441618 7.617068 3.467863 2.346073 3.484853 7.335040 5.952264 7.520786 0.000000 2.988251 2.756804 3.709840 2.177345 4.267615 3.398270 4.567183 4.341236 4.848464 3.431063 1.096781 4.709753 5.021060 3.917944 2.176818 5.731015 5.992090 3.443900 6.307325 2.849726 3.819512 3.467983 5.373338 5.011016 5.782958 4.339106 0.000000 3.923008 4.660801 2.728380 5.641956 2.177788 4.880476 2.863349 4.967176 4.094728 7.017706 5.495770 1.096333 3.433245 8.051651 6.759375 2.176160 3.915107 7.944693 3.441773 4.161973 5.418799 5.840474 2.531159 5.973133 4.643345 7.415583 4.588296 0.000000 3.033146 2.855022 2.767770 4.341459 2.180310 4.269070 3.917848 5.083941 4.943015 5.105437 5.291434 3.434480 1.095781 6.492084 6.635675 3.915755 2.172965 7.156058 3.440020 2.538089 2.568109 4.867999 4.287463 6.091410 5.879020 4.838102 5.179232 4.341840 0.000000 5.798831 4.739593 7.167923 3.453129 7.794748 5.697126 8.195190 6.956068 8.117925 2.178958 3.917214 8.811708 7.751049 1.096051 3.438649 9.661085 8.706131 2.179154 9.617806 5.342459 4.700770 4.805522 9.220632 7.170478 9.093409 2.504035 5.013975 9.084865 7.201742 0.000000 5.210322 4.734623 6.146625 3.451961 6.756011 5.198897 6.898897 6.093719 6.888493 3.914410 2.175332 7.155339 7.392064 3.437387 1.096125 8.079111 8.292642 2.180556 8.610899 4.959070 5.584159 4.798563 7.751078 6.416949 7.721374 5.011859 2.503680 6.965402 7.433257 4.346543 0.000000 5.851368 6.140304 4.704134 7.192341 3.455546 7.050668 5.095195 7.317135 6.444631 8.469248 7.147888 2.174899 3.916248 9.527753 8.368284 1.095931 3.437388 9.487050 2.180157 5.298633 6.714931 7.948765 4.578451 8.366694 6.968039 8.760927 6.325198 2.500902 5.011673 10.509155 8.576611 0.000000 5.286923 4.896451 4.723417 6.206113 3.454178 6.634269 5.755735 7.393352 7.014865 6.947459 6.973815 3.914666 2.173948 8.230938 8.249116 3.437322 1.095885 8.816151 2.180173 4.128534 4.708772 7.253746 5.744764 8.448013 7.848884 6.701435 6.750011 5.010955 2.495287 8.910032 8.941710 4.346801 0.000000 6.295055 5.474248 7.533611 3.947860 8.192037 6.131226 8.421485 7.212668 8.294598 3.444648 3.444546 8.896020 8.501870 2.181423 2.183761 9.785313 9.431084 1.095865 10.037615 5.910810 5.921362 5.351798 9.399731 7.377708 9.187163 4.348210 4.349441 8.913847 8.244301 2.514511 2.514886 10.441297 9.854344 0.000000 6.377155 6.239744 5.450036 7.428301 3.952796 7.746508 6.213623 8.293129 7.614924 8.446679 7.772761 3.444184 3.444658 9.609765 9.017587 2.182731 2.182658 9.870027 1.095671 5.291968 6.449739 8.522967 5.868298 9.387571 8.297038 8.474756 7.236786 4.347739 4.344851 10.439342 9.454438 2.515915 2.515799 10.860818 0.000000 C19H16 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 0 228.2032999999999 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,10,11,12,13,6,7,2,4,5,1,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:35C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s3;s6;s7s8;s4;s4;s5;s5;s10;s11;s12;s13;s14s15;s16s17;s2;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5676478 0.2340172 0.1893419 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= 10731 NPrTT= 55062 LenC2= 9627 LenP2D= 31435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.81D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.357612175209 -732.462351727651 -0.104739552442 -732.602589714069 -0.140237986418 -732.599569515012 0.003020199057 -732.614185498862 -0.014615983850 -732.614628816335 -0.000443317472 -732.614653770009 -0.000024953674 -732.614657367520 -0.000003597512 -732.614595583162 0.000061784358 -732.614595957751 -0.000000374589 -732.614595950651 0.000000007099 -732.614596253455 -0.000000302804 -732.614596264566 -0.000000011112 -732.614596265117 -0.000000000550 -732.614596265210 -0.000000000094 -732.614596265202 0.000000000009 -732.614596265 16 7.286020044073e+02 -4.175990651203e+03 1.476577073042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.52D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.50D+01 1.60D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.76D-01 4.17D-02. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.39D-05 6.34D-04. 70 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.64D-08 1.89D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.00D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.55D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.296 -19.386 191.844 17.829 15.389 157.519 429.307 -42.818 349.445 54.356 50.748 332.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2818.300S Fri Sep 8 01:59:02 2017 -9.91790 -9.91554 -9.91445 -9.91258 -9.90840 -9.90830 -9.90786 -9.90684 -9.90631 -9.90376 -9.90302 -9.90286 -9.90255 -9.90253 -9.90218 -9.90166 -9.90152 -9.89927 -9.89861 -0.79048 -0.77541 -0.76624 -0.71267 -0.70218 -0.67610 -0.67043 -0.66687 -0.65158 -0.61246 -0.56100 -0.55207 -0.54239 -0.53426 -0.51990 -0.51114 -0.47059 -0.45563 -0.44249 -0.41875 -0.41360 -0.40967 -0.40039 -0.39473 -0.38743 -0.37467 -0.37051 -0.36949 -0.36748 -0.35896 -0.34708 -0.32783 -0.32383 -0.31721 -0.31019 -0.30461 -0.30217 -0.29486 -0.28973 -0.28562 -0.24104 -0.22812 -0.22556 -0.22145 -0.20872 -0.20514 -0.05629 -0.04120 -0.03795 -0.03370 -0.03097 -0.01353 0.08387 0.08919 0.09418 0.09722 0.10414 0.11311 0.11880 0.12760 0.13284 0.13399 0.13679 0.13865 0.13952 0.14588 0.15118 0.15473 0.16550 0.17002 0.17863 0.18696 0.19920 0.20648 0.21145 0.21658 0.22277 0.23066 0.23417 0.24641 0.24835 0.26116 0.26281 0.27032 0.27771 0.28190 0.28815 0.29232 0.29433 0.30816 0.31465 0.31897 0.33149 0.33718 0.34113 0.34929 0.35336 0.35915 0.36067 0.36401 0.36905 0.37332 0.37505 0.37776 0.38307 0.38594 0.39632 0.40149 0.40322 0.40518 0.41011 0.41131 0.41791 0.42671 0.43453 0.43855 0.44515 0.44627 0.45462 0.46187 0.46785 0.48061 0.49552 0.50123 0.50498 0.52431 0.53306 0.54064 0.54756 0.58006 0.58413 0.59211 0.61328 0.61705 0.62260 0.62766 0.63318 0.63928 0.64790 0.64833 0.65778 0.67298 0.69469 0.70885 0.73430 0.74880 0.77162 0.78627 0.81173 0.82953 0.88961 0.90158 0.91244 0.91709 0.92331 0.93089 0.94398 0.95422 0.96784 0.97261 1.00588 1.01734 1.02781 1.03863 1.04269 1.08206 1.11062 1.11913 1.13546 1.17061 1.17396 1.19797 1.20703 1.21518 1.23486 1.26178 1.28045 1.31694 1.34644 1.38309 1.39768 1.48766 1.49269 1.50703 22.27466 22.37641 22.43854 22.53817 22.55169 22.55566 22.55922 22.58637 22.61142 22.64341 22.66119 22.67384 22.67838 22.68684 22.70658 22.73021 22.77775 22.78115 22.79750 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 C 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 0.294834 -0.686626 0.166671 0.497683 0.292378 -0.371068 -0.387789 -0.245994 -0.256552 -0.463904 -0.370494 -0.413241 -0.369206 -0.224820 -0.233082 -0.230616 -0.245159 -0.248700 -0.243267 0.250425 0.215923 0.247800 0.249932 0.227810 0.227586 0.231969 0.240555 0.248178 0.241072 0.223909 0.224038 0.225950 0.227106 0.226917 0.229784 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 C C C C C C C C C C C C C C C C C C C 0.294834 -0.220278 0.166671 0.497683 0.292378 -0.123268 -0.137857 -0.018184 -0.028966 -0.231936 -0.129939 -0.165063 -0.128134 -0.000911 -0.009044 -0.004666 -0.018053 -0.021783 -0.013483 0.00000 7.55007615e-02 -7.46879441e-02 -7.70191578e-03 2.47295972e+02 -1.93863560e+01 1.91844232e+02 1.78289829e+01 1.53892763e+01 1.57519084e+02 -14.0697 -11.0181 -0.0006 -0.0004 0.0002 3.0904 17.5026 20.4971 52.2578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6504 20.3917 52.1938 61.9056 87.5259 97.6655 177.9595 205.3921 225.9784 290.8539 304.1687 333.9032 384.2329 403.1336 405.9445 455.3168 470.4826 515.4415 553.3458 566.3822 611.1635 613.5396 617.1127 620.2833 703.0883 706.2845 713.5869 736.3974 753.5929 754.0015 781.8507 812.1726 827.2600 853.6402 854.3199 877.6049 912.4011 921.4984 943.5183 965.2580 975.6225 975.7170 987.7169 989.7776 990.9103 993.8617 993.9874 996.6148 1026.1413 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