Gaussian 09 GINC-KIMIK2070 CBGUSER 000146457 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:15,9,8,16,17,18,19,14,12,11,3,10,20,13,6,7,5,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s3;s4;s5;s7;s1s11;s12s13;s8;s10;s10;s16;s17;s2s18s19;s3;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24500.inp" -scrdir="/scratch/" chk=000146457.chk nprocshared=4 mem=3GB #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 000146457 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 13 37 20 38 4 5 9 21 6 10 7 11 7 8 12 15 22 23 24 25 26 16 17 13 27 14 28 14 29 30 31 32 18 33 19 34 20 35 20 36 1.3624 0.9726 1.3609 0.9726 1.5273 1.5046 1.526 1.0967 1.3512 1.4478 1.4012 1.3864 1.4655 1.486 1.3873 1.5212 1.0959 1.097 1.0957 1.0965 1.0952 1.3981 1.3981 1.3956 1.0852 1.3975 1.0848 1.4031 1.0873 1.0948 1.0952 1.0947 1.3949 1.0876 1.3948 1.0876 1.3948 1.0868 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 4 4 4 5 5 9 3 3 6 3 3 7 4 4 7 5 5 6 6 6 6 15 15 22 3 3 3 24 24 25 4 4 16 5 5 13 7 7 14 1 1 11 12 12 13 8 8 8 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 38 5 9 21 9 21 21 6 10 10 7 11 11 7 8 8 6 12 12 15 22 23 22 23 23 24 25 26 25 26 26 16 17 17 13 27 27 14 28 28 11 14 14 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 108.885 108.9061 100.7624 113.1198 109.988 112.2736 109.5511 110.7264 112.5559 121.4916 125.9078 109.8585 128.8224 121.3157 107.5483 129.9239 122.5277 109.267 120.5664 130.166 112.1612 111.0163 109.8574 109.9236 108.3982 105.2205 110.9657 111.8437 111.1024 107.4176 107.3138 107.9965 120.2227 120.2262 119.551 118.2956 120.5409 121.1635 118.5045 121.747 119.7485 119.7647 119.6448 120.5905 120.7256 119.3552 119.9191 110.0781 111.3038 111.5529 107.8455 107.8104 108.1052 120.2276 120.7041 119.0683 120.2197 120.7606 119.0197 119.9987 119.2858 120.7154 120.0079 119.6605 120.3316 120.0051 119.9998 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 5 5 9 9 21 21 4 4 9 9 21 21 4 4 4 5 5 5 21 21 21 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 8 8 4 4 4 7 7 7 5 5 6 6 6 6 6 22 22 22 23 23 23 4 4 17 17 4 4 16 16 5 5 27 27 7 7 28 28 1 1 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 18 19 6 10 6 10 6 10 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 7 8 7 8 16 17 16 17 6 12 6 12 13 27 13 27 5 12 5 12 15 22 23 15 22 23 14 28 14 28 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 1 14 1 14 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 2 19 2 19 2 18 2 18 -0.0653 -179.997 -0.0255 -179.9981 0.8307 178.5377 120.8746 -61.4184 -114.7392 62.9678 -0.3948 -179.7205 -121.0432 59.6312 115.5008 -63.8248 -174.5889 -54.6583 66.1042 -61.3673 58.5633 179.3258 61.4282 -178.6412 -57.8787 -0.9307 178.9844 -178.5166 1.3985 -87.3828 92.5617 90.0026 -90.053 -0.1092 -179.8675 179.2758 -0.4824 179.7288 -0.1818 0.4712 -179.4394 0.6457 -179.6266 -179.2771 0.4505 89.9969 -146.5915 -30.6295 -90.099 33.3126 149.2746 0.1805 -179.7469 -179.5209 0.5517 -179.3571 61.1216 -59.7195 56.6201 -62.9013 176.2577 -57.8899 -177.4113 61.7477 179.9632 -0.0287 0.0184 -179.9736 -179.9441 0.0836 0.0008 -179.9716 179.8933 -0.1756 -0.1967 179.7344 0.111 -179.9921 -179.9601 -0.0632 179.8172 -0.0791 -0.1139 179.9898 -0.021 -179.9972 179.9711 -0.0051 -0.0173 -179.9995 179.9556 -0.0266 -179.9682 0.0044 0.0076 179.9802 179.9873 0.0147 -0.0306 179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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= 10868 LenP2D= 35431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00412 0.00625 0.00942 0.01118 0.01414 0.01629 0.01751 0.02002 0.02028 0.02072 0.02087 0.02119 0.02129 0.02147 0.02152 0.02155 0.02158 0.02166 0.02171 0.02184 0.02190 0.02206 0.02208 0.02217 0.02307 0.02656 0.04419 0.04600 0.05135 0.05580 0.05599 0.05613 0.05669 0.05727 0.06752 0.09553 0.13075 0.13424 0.15463 0.15885 0.15926 0.15990 0.15999 0.16000 0.16001 0.16007 0.16020 0.16064 0.16072 0.16149 0.16202 0.16230 0.17286 0.21124 0.21241 0.21968 0.22511 0.22967 0.23135 0.23870 0.24411 0.24833 0.24991 0.25155 0.25600 0.25944 0.28961 0.29741 0.30725 0.30993 0.32279 0.34050 0.34070 0.34145 0.34182 0.34232 0.34247 0.34283 0.34348 0.34506 0.34871 0.35126 0.35148 0.35204 0.35249 0.35399 0.35593 0.35892 0.36992 0.39733 0.41154 0.42138 0.42777 0.42889 0.44638 0.45811 0.46168 0.46330 0.46494 0.47061 0.47234 0.49726 0.51408 0.52678 0.52851 0.52965 0.54192 RFO step: Lambda=-1.15767807D-07. 1 2 0.00072050 0.00000033 0.00000025 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 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 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 2.66472 1.86924 2.65820 1.86957 2.91489 2.87539 2.93404 2.10062 2.62558 2.78619 2.69229 2.65112 2.79038 2.85899 2.67557 2.93769 2.09527 2.08745 2.08890 2.08670 2.08685 2.69535 2.70063 2.68488 2.07618 2.66694 2.07053 2.67575 2.06744 2.08895 2.08748 2.08886 2.66262 2.07029 2.65701 2.06669 2.67505 2.07519 2.67143 2.06752 1.93164 1.93481 1.79542 1.97936 1.91640 1.97564 1.90649 1.88852 1.92012 2.11478 2.24811 1.90229 2.26511 2.11578 1.90277 2.25505 2.12460 1.90415 2.09330 2.28560 1.97698 1.89582 1.92647 1.88978 1.91311 1.85737 1.93551 1.92549 1.93422 1.88986 1.88904 1.88828 2.10350 2.14035 2.03916 2.06339 2.11698 2.10281 2.08324 2.11404 2.08591 2.13545 2.03159 2.11614 2.09449 2.12209 2.06660 1.93302 1.93945 1.94243 1.88746 1.88718 1.87189 2.12763 2.08630 2.06896 2.12788 2.08502 2.06949 2.08848 2.09312 2.10158 2.09024 2.11728 2.07556 2.14842 2.04201 2.09271 -0.01015 3.13457 -0.00510 -3.13684 -0.00098 3.12218 2.13927 -1.02075 -2.02896 1.09420 0.00386 -3.13545 -2.13889 1.00499 2.03892 -1.10039 -3.13640 -1.04264 1.04830 -1.09932 0.99444 3.08539 1.01623 3.10999 -1.08225 -0.00215 3.09724 -3.12351 -0.02412 -0.53861 2.58212 2.58076 -0.58169 -0.00533 -3.13136 3.13421 0.00819 3.13680 -0.00173 -0.00227 -3.14080 0.00472 3.12845 -3.09842 0.02531 1.82191 -2.36090 -0.33073 -1.36660 0.73378 2.76395 -0.00746 3.13174 -3.12957 0.00962 3.10090 1.00259 -1.08235 0.99709 -1.10122 3.09703 -1.02231 -3.12062 1.07763 -3.13817 -0.02340 0.02311 3.13788 3.13901 -0.04585 -0.02273 3.07561 3.14058 -0.00429 -0.00405 3.13426 0.00103 -3.13910 -3.13820 0.00485 -3.13974 0.00043 0.00494 -3.13807 -0.00732 3.12891 -3.12234 0.01388 0.00652 3.13272 -3.09219 0.03402 -3.14143 -0.00996 0.00556 3.13702 -3.14077 0.01035 0.01584 -3.11623 0.00004 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00006 0.00000 0.00003 -0.00008 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 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-0.00010 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00010 -0.00008 -0.00003 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00007 0.00006 -0.00009 0.00016 0.00014 0.00018 0.00021 0.00031 -0.00026 -0.00016 -0.00033 -0.00023 -0.00022 0.00016 0.00025 0.00063 0.00049 0.00087 -0.00037 -0.00042 -0.00039 -0.00073 -0.00078 -0.00075 -0.00070 -0.00076 -0.00073 -0.00012 -0.00038 -0.00023 -0.00049 0.00045 0.00100 0.00057 0.00112 0.00016 0.00033 -0.00019 -0.00001 -0.00034 -0.00022 0.00009 0.00020 -0.00002 -0.00022 0.00021 0.00001 -0.00054 -0.00044 -0.00044 -0.00082 -0.00072 -0.00072 -0.00006 -0.00020 0.00016 0.00002 0.00084 0.00077 0.00087 0.00078 0.00071 0.00081 0.00087 0.00080 0.00089 0.00018 0.00014 -0.00034 -0.00038 -0.00033 -0.00026 0.00020 0.00028 0.00016 -0.00010 0.00005 -0.00021 0.00005 -0.00011 0.00018 0.00003 -0.00022 -0.00006 0.00003 0.00018 0.00027 0.00013 0.00032 0.00018 -0.00001 0.00001 -0.00008 -0.00006 -0.00002 -0.00006 0.00012 0.00008 -0.00010 -0.00007 -0.00012 -0.00009 0.00013 0.00002 0.00012 0.00001 0.00005 -0.00011 0.00025 -0.00003 0.00010 -0.00012 0.00001 0.00000 -0.00014 0.00002 0.00003 0.00011 0.00004 -0.00009 -0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 -0.00010 0.00003 -0.00022 0.00047 -0.00023 0.00020 -0.00020 -0.00009 0.00012 -0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00015 0.00009 -0.00001 0.00002 -0.00002 -0.00012 0.00005 0.00012 0.00021 -0.00017 -0.00009 -0.00006 -0.00007 -0.00013 0.00004 0.00011 0.00012 0.00007 -0.00007 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00007 -0.00006 0.00004 0.00001 0.00007 -0.00001 -0.00013 0.00003 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00009 -0.00007 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00007 0.00007 -0.00007 0.00012 0.00013 0.00016 0.00012 0.00060 -0.00026 0.00021 -0.00033 0.00015 -0.00013 0.00017 0.00025 0.00054 0.00051 0.00081 -0.00044 -0.00048 -0.00046 -0.00072 -0.00076 -0.00074 -0.00076 -0.00080 -0.00077 -0.00007 -0.00026 -0.00060 -0.00078 -0.00022 0.00025 0.00035 0.00083 0.00009 0.00029 -0.00017 0.00002 -0.00028 -0.00019 0.00005 0.00014 -0.00001 -0.00024 0.00016 -0.00006 -0.00082 -0.00060 -0.00061 -0.00103 -0.00081 -0.00081 -0.00006 -0.00023 0.00019 0.00002 0.00073 0.00065 0.00074 0.00060 0.00052 0.00061 0.00068 0.00060 0.00068 0.00014 0.00008 -0.00031 -0.00037 -0.00027 -0.00023 0.00019 0.00023 0.00012 -0.00009 0.00003 -0.00018 0.00002 -0.00011 0.00019 0.00006 -0.00014 -0.00001 0.00005 0.00018 0.00024 0.00011 0.00031 0.00018 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 -0.00005 0.00011 0.00008 -0.00009 -0.00006 -0.00011 -0.00007 2.66485 1.86926 2.65832 1.86958 2.91494 2.87528 2.93429 2.10059 2.62568 2.78608 2.69230 2.65111 2.79024 2.85901 2.67560 2.93780 2.09530 2.08736 2.08889 2.08669 2.08683 2.69537 2.70070 2.68485 2.07616 2.66691 2.07051 2.67575 2.06743 2.08894 2.08744 2.08887 2.66261 2.07029 2.65698 2.06674 2.67502 2.07517 2.67141 2.06751 1.93154 1.93471 1.79545 1.97914 1.91688 1.97541 1.90670 1.88832 1.92003 2.11489 2.24810 1.90232 2.26512 2.11575 1.90282 2.25490 2.12469 1.90415 2.09332 2.28558 1.97686 1.89587 1.92660 1.88998 1.91294 1.85729 1.93545 1.92541 1.93409 1.88990 1.88915 1.88840 2.10357 2.14028 2.03917 2.06337 2.11694 2.10287 2.08324 2.11402 2.08592 2.13544 2.03153 2.11622 2.09444 2.12214 2.06661 1.93309 1.93943 1.94230 1.88750 1.88722 1.87190 2.12763 2.08627 2.06898 2.12786 2.08511 2.06943 2.08844 2.09316 2.10157 2.09022 2.11732 2.07555 2.14842 2.04194 2.09278 -0.01023 3.13469 -0.00498 -3.13668 -0.00086 3.12278 2.13901 -1.02054 -2.02929 1.09435 0.00374 -3.13528 -2.13864 1.00553 2.03943 -1.09958 -3.13684 -1.04313 1.04784 -1.10004 0.99368 3.08465 1.01548 3.10919 -1.08302 -0.00222 3.09698 -3.12411 -0.02490 -0.53883 2.58238 2.58112 -0.58086 -0.00524 -3.13107 3.13404 0.00821 3.13652 -0.00192 -0.00222 -3.14066 0.00471 3.12821 -3.09826 0.02525 1.82109 -2.36150 -0.33134 -1.36763 0.73297 2.76313 -0.00752 3.13151 -3.12938 0.00964 3.10163 1.00324 -1.08161 0.99769 -1.10070 3.09764 -1.02163 -3.12002 1.07832 -3.13803 -0.02333 0.02280 3.13751 3.13874 -0.04607 -0.02253 3.07584 3.14070 -0.00437 -0.00402 3.13409 0.00105 -3.13921 -3.13801 0.00491 -3.13988 0.00042 0.00499 -3.13789 -0.00708 3.12902 -3.12204 0.01406 0.00650 3.13272 -3.09225 0.03398 -3.14144 -0.01001 0.00567 3.13710 -3.14086 0.01029 0.01574 -3.11630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.004257 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837105e-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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 13 37 20 38 4 5 9 21 6 10 7 11 7 8 12 15 22 23 24 25 26 16 17 13 27 14 28 14 29 30 31 32 18 33 19 34 20 35 20 36 1.4101 0.9892 1.4067 0.9893 1.5425 1.5216 1.5526 1.1116 1.3894 1.4744 1.4247 1.4029 1.4766 1.5129 1.4159 1.5546 1.1088 1.1046 1.1054 1.1042 1.1043 1.4263 1.4291 1.4208 1.0987 1.4113 1.0957 1.4159 1.094 1.1054 1.1046 1.1054 1.409 1.0956 1.406 1.0936 1.4156 1.0981 1.4137 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 20 4 4 4 5 5 9 3 3 6 3 3 7 4 4 7 5 5 6 6 6 6 15 15 22 3 3 3 24 24 25 4 4 16 5 5 13 7 7 14 1 1 11 12 12 13 8 8 8 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 38 5 9 21 9 21 21 6 10 10 7 11 11 7 8 8 6 12 12 15 22 23 22 23 23 24 25 26 25 26 26 16 17 17 13 27 27 14 28 28 11 14 14 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 110.6751 110.8565 102.87 113.409 109.8019 113.1958 109.234 108.2043 110.0149 121.1679 128.8072 108.9935 129.7813 121.2252 109.0209 129.2046 121.7306 109.1 119.9371 130.9554 113.2727 108.6224 110.3788 108.2763 109.6131 106.4197 110.8965 110.3223 110.8224 108.2811 108.2341 108.1904 120.5215 122.6333 116.8351 118.2236 121.2939 120.4822 119.3606 121.1257 119.5136 122.3522 116.4016 121.2459 120.0056 121.5869 118.4074 110.7539 111.122 111.2933 108.1438 108.1276 107.2515 121.9042 119.5361 118.5424 121.9185 119.4631 118.5732 119.6609 119.9269 120.4115 119.7618 121.3115 118.921 123.0954 116.9987 119.9036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 5 5 9 9 21 21 4 4 9 9 21 21 4 4 4 5 5 5 21 21 21 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 8 8 4 4 4 7 7 7 5 5 6 6 6 6 6 22 22 22 23 23 23 4 4 17 17 4 4 16 16 5 5 27 27 7 7 28 28 1 1 11 11 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 18 19 6 10 6 10 6 10 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 7 8 7 8 16 17 16 17 6 12 6 12 13 27 13 27 5 12 5 12 15 22 23 15 22 23 14 28 14 28 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 1 14 1 14 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 2 19 2 19 2 18 2 -0.5817 179.5977 -0.2925 -179.728 -0.0564 178.8877 122.5711 -58.4848 -116.2508 62.6933 0.2214 -179.6479 -122.5492 57.5816 116.8214 -63.0479 -179.7026 -59.7391 60.0632 -62.9861 56.9774 176.7797 58.2259 178.1894 -62.0083 -0.1233 177.4586 -178.9639 -1.382 -30.8601 147.9446 147.8667 -33.3286 -0.3055 -179.4135 179.577 0.469 179.7253 -0.099 -0.1302 -179.9545 0.2706 179.247 -177.5265 1.45 104.3878 -135.2695 -18.9496 -78.3002 42.0425 158.3624 -0.4272 179.4353 -179.311 0.5514 177.6683 57.444 -62.0139 57.1292 -63.0951 177.447 -58.574 -178.7983 61.7438 -179.8039 -1.3408 1.3242 179.7872 179.8518 -2.6268 -1.3021 176.2193 179.9421 -0.2458 -0.2321 179.58 0.0589 -179.8572 -179.8058 0.2781 -179.894 0.0248 0.2832 -179.798 -0.4194 179.2732 -178.8972 0.7953 0.3733 179.4918 -177.1694 1.9491 -179.9906 -0.5708 0.3184 179.7382 -179.9526 0.593 0.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.211648 4.568943 5.963382 4.541802 5.282969 2.478721 7.573283 7.185444 8.556053 8.394707 4.999195 2.817630 1.406031 2.448994 0.000000 10.357973 1.406657 5.292038 4.337643 6.628431 5.328339 6.626939 5.544214 5.435287 2.863400 7.921987 7.942378 9.041228 9.055662 6.218244 2.441960 2.438989 1.415573 1.413657 0.000000 5.405712 6.667501 1.111600 2.185560 2.159924 3.120914 3.117950 4.530922 2.173632 2.944259 2.999480 4.383929 4.291356 4.851613 5.629878 2.919606 4.350320 4.276364 5.360870 5.332601 0.000000 6.585326 7.646673 4.453959 3.377366 4.087374 2.142335 2.776636 1.108768 5.700248 4.147204 5.178352 2.968442 5.261823 4.338871 2.174187 5.338823 4.274949 6.352407 5.480319 6.409998 4.968310 0.000000 7.682673 5.945362 4.259880 2.797785 4.500450 2.161720 3.495472 1.104632 5.311692 2.932891 5.827810 4.241230 6.284636 5.626271 2.188537 4.154553 2.684392 4.931020 3.765649 4.768428 4.755289 1.772568 0.000000 5.258714 7.610585 2.203835 3.542029 2.862465 4.416251 4.110614 5.884127 1.105400 4.230459 3.088604 5.205371 4.435384 5.332625 6.458575 4.294098 5.368564 5.442012 6.327935 6.363420 2.509245 6.515978 6.297387 0.000000 5.670819 7.020735 2.195643 2.845313 2.806830 3.548277 3.532053 4.827738 1.104232 3.517638 3.504612 4.652017 4.617436 5.102320 5.074937 4.085490 4.303455 5.192529 5.364683 5.749901 3.096293 5.631929 5.276226 1.790810 0.000000 6.706661 5.864210 2.202078 2.855560 3.518322 4.074555 4.390905 5.361958 1.104314 2.931183 4.320023 5.717964 5.655150 6.245967 5.949378 2.857296 3.943242 3.831976 4.701481 4.659044 2.532329 6.187033 5.493391 1.790346 1.788906 0.000000 2.743592 9.549563 2.956192 4.347858 2.185509 4.547753 3.465405 5.975425 3.229396 5.582674 1.098666 3.957310 2.193019 3.465867 6.671269 5.880644 6.802944 7.234378 8.004722 8.195357 3.078002 6.174828 6.673853 2.684421 3.621892 4.209906 0.000000 4.572586 9.571489 4.591277 4.252663 3.460241 2.955433 2.192932 2.980150 5.674045 5.538063 3.954314 1.095677 3.438313 2.171576 3.232735 6.695771 5.976219 7.947784 7.345114 8.229675 5.246671 2.508304 4.036196 6.182817 5.445378 6.520534 5.052885 0.000000 2.581026 11.464102 5.415798 5.768685 3.912220 4.804220 3.444683 5.339744 6.280762 7.223707 3.447662 2.192287 2.162354 1.094044 5.592121 8.160766 7.955481 9.533921 9.354942 10.069427 5.926559 4.926182 6.383285 6.359244 6.112081 7.322304 4.347804 2.524193 0.000000 8.076505 7.750469 5.814497 4.557866 5.610084 3.513280 4.328402 2.203748 6.603040 4.956946 6.726750 4.451895 6.784414 5.788482 1.105426 6.343240 4.395524 7.094830 5.409214 6.693334 6.603923 2.501598 2.529506 7.550397 6.161202 6.972905 7.710525 3.807081 6.249183 0.000000 6.494303 8.326921 4.875685 3.986628 4.365956 2.820736 3.119676 2.207834 5.566234 4.829186 5.303898 3.079546 5.255085 4.295013 1.104647 6.230734 4.671642 7.234991 5.933352 7.107745 5.797727 2.545576 3.112348 6.380570 5.013185 6.160798 6.301042 2.594654 4.777091 1.789616 0.000000 7.632454 6.803147 4.730658 3.535886 4.785799 2.858404 3.799458 2.210552 5.198937 3.857642 5.970906 4.339653 6.306703 5.614820 1.105377 5.273785 3.287627 6.042662 4.401878 5.680859 5.648005 3.105260 2.557844 6.189869 4.639008 5.493195 6.823815 4.102193 6.287716 1.790023 1.779424 0.000000 7.642172 4.634806 2.754209 2.733730 4.174754 4.030977 4.739853 5.051114 3.196070 2.185233 5.207836 6.117382 6.479796 6.867617 6.169424 1.095551 3.433043 2.158847 3.912974 3.426245 2.244624 5.685633 4.777785 3.807820 4.059193 2.673607 5.255351 6.768539 7.941127 6.998071 6.689789 5.963938 0.000000 8.446920 4.558417 4.201901 2.777686 4.935643 2.965235 4.356384 2.725062 4.614725 2.185390 6.307744 5.407195 7.057495 6.683766 2.888795 3.429556 1.093644 3.909976 2.154967 3.421134 4.856536 3.785764 2.254011 5.717174 4.400603 4.474349 6.951568 5.446917 7.563651 3.426651 3.792868 2.264547 4.348153 0.000000 10.106651 2.749305 5.097667 4.694130 6.560144 5.935220 6.948985 6.562550 5.196455 3.467593 7.652764 8.332529 8.922118 9.223800 7.529668 2.176017 3.915489 1.098144 3.447020 2.187137 4.720184 7.295112 5.938454 5.844910 5.874337 4.313873 7.674789 8.837329 10.288466 8.167662 8.276859 7.128808 2.480377 5.008048 0.000000 10.744169 2.598281 6.018789 4.729679 7.082823 5.277420 6.704178 4.998880 6.195078 3.473736 8.455576 7.836180 9.365042 9.100191 5.204185 3.911468 2.184682 3.433195 1.094083 2.165960 6.397831 5.930956 4.178041 7.259232 6.144882 5.634783 8.939509 7.878613 10.011944 5.433991 6.189928 4.532178 5.006747 2.498025 4.341849 0.000000 0.989157 11.805155 5.133763 6.313668 3.922771 6.095278 4.697140 7.291498 5.472370 7.688314 2.534601 4.430582 1.987907 3.243375 7.804333 8.140203 8.808085 9.523561 10.101603 10.425187 5.313537 7.224880 8.173558 4.919557 5.605913 6.511482 2.375057 5.381966 3.553401 8.742553 7.161565 8.147627 7.545887 8.773890 9.999351 10.973007 0.000000 12.070500 0.989334 6.964375 6.195507 8.383265 7.255436 8.508672 7.481477 6.976088 4.742096 9.605314 9.846936 10.801213 10.913534 8.178721 3.942283 4.421458 2.545303 3.245516 1.987058 6.817828 8.291011 6.647041 7.769173 7.392044 6.050561 9.747981 10.164809 11.945089 8.590812 9.088201 7.626681 4.651920 5.366371 2.391193 3.570060 12.051507 0.000000 0.7799380 0.1704059 0.1455090 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= 227 227 227 227 227 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 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= 10799 LenP2D= 35018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.641545722173 -845.766656348250 -0.125110626077 -845.985462277249 -0.218805928999 -845.996023530479 -0.010561253230 -846.020107681917 -0.024084151438 -846.021868443829 -0.001760761912 -846.022051106175 -0.000182662347 -846.022071505348 -0.000020399173 -846.022074309623 -0.000002804275 -846.021938377504 0.000135932120 -846.021938840458 -0.000000462955 -846.021938745003 0.000000095456 -846.021938965116 -0.000000220114 -846.021938971169 -0.000000006053 -846.021938971418 -0.000000000249 -846.021938971555 -0.000000000137 -846.021938971561 -0.000000000006 -846.021938972 17 8.431201295666e+02 -4.901136631896e+03 1.746686731544e+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. -5.28822060e-01 -6.04015462e-01 -5.51088491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033965766 0.002085547 -0.000676901 -0.029145926 -0.000029170 0.016106360 0.003690547 0.013502643 0.003521965 -0.004108305 -0.013421242 -0.003393129 0.001607148 -0.011238701 -0.001633846 0.019740940 0.004812285 -0.004092823 -0.008658065 0.008195743 0.000477276 -0.010971562 0.000076553 -0.007104587 -0.003469556 -0.008648485 0.003932144 0.003034334 0.000039486 -0.000147168 -0.011783154 -0.004840895 0.000782455 0.007445015 0.005557813 -0.000370203 -0.013122288 0.012099794 -0.000538885 0.012976360 0.008242082 -0.000932008 0.000754191 0.008221651 0.007392518 -0.003609277 -0.002122378 -0.008428633 -0.007104419 0.000362912 0.006323085 0.005384444 -0.000892738 -0.011015079 -0.005371570 0.001144280 0.015381291 0.015124066 0.000626169 -0.001576925 -0.003878006 -0.006448860 -0.005167650 0.006649281 0.002340467 -0.002869321 -0.006564761 -0.000730762 -0.002663872 0.004245994 -0.005361817 0.000256137 0.001111952 0.004572279 0.002871997 -0.006316378 -0.001905897 0.000401150 0.001746482 -0.009646973 0.000680078 -0.000301137 0.007064802 -0.000634398 0.006256117 -0.000290360 0.000002585 -0.002092410 0.007345797 0.000906613 0.005301521 -0.000146182 0.004192650 -0.003872051 -0.003443549 0.002895943 0.004570836 0.000152048 -0.003397623 0.003958159 0.000577705 0.003458412 -0.005284356 -0.000854445 -0.006859427 -0.005528013 0.000099178 0.003152534 0.003970838 -0.015305095 0.001113033 -0.010352755 -0.001791686 -0.012345748 0.033965766 0.007698799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.044822199858 -846.044840490089 -0.000018290230 -846.044839799433 0.000000690656 -846.044840629092 -0.000000829660 -846.044840647621 -0.000000018529 -846.044840651184 -0.000000003562 -846.044840651615 -0.000000000431 -846.044840651643 -0.000000000028 -846.044840651648 -0.000000000005 -846.044840652 9 8.417221694846e+02 -4.848190920009e+03 1.721003698727e+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 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85944 0.94872 0.89945 1.09692 1.03892 1.31641 0.36736 0.24255 0.53357 1.13231 0.85944 0.94889 0.89872 1.02906 1.18030 1.24371 0.29447 0.38941 0.45619 1.17428 0.81396 0.71764 0.66077 0.85844 0.88586 0.89452 0.15624 0.08744 0.14979 1.17436 0.81374 0.74344 0.50455 0.89801 0.89395 0.79180 -0.10791 -0.12070 0.25319 1.17438 0.81371 0.75322 0.42646 0.90995 0.91691 0.76016 -0.11718 -0.21425 0.19509 1.17440 0.81374 0.74910 0.44499 0.89371 0.91212 0.76944 -0.00997 -0.13758 0.22171 1.17433 0.81373 0.74945 0.48320 0.91599 0.90930 0.79096 -0.05288 -0.16888 0.22834 1.17423 0.81418 0.71768 0.69191 0.93671 0.87111 0.87422 0.23256 0.13191 0.10617 1.17426 0.81429 0.72460 0.70512 0.92797 0.88662 0.88539 0.22563 0.19354 0.17370 1.17432 0.81382 0.74748 0.49042 0.91142 0.86844 0.83124 -0.10548 -0.04592 -0.00478 1.17427 0.81403 0.73648 0.58639 0.90976 0.92202 0.82066 0.13931 0.24536 0.28338 1.17436 0.81400 0.74868 0.55483 0.91311 0.93992 0.76519 0.03951 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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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435655 -0.432503 -0.398942 0.155558 0.381566 0.168330 0.156456 -0.550685 -0.711123 0.319037 -0.631662 -0.399477 0.290705 -0.380830 -0.695451 -0.372500 -0.371497 -0.416575 -0.378879 0.278140 0.227367 0.218833 0.245140 0.213673 0.233996 0.240222 0.233395 0.244405 0.248212 0.220395 0.232151 0.218374 0.230002 0.245578 0.217971 0.250624 0.351723 0.353925 0.00000 -4.06138122e-01 -1.02663676e+00 -3.61314096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0323 -2.6095 -0.9184 2.9527 -123.0516 -100.2193 -120.3333 1.8915 5.8956 7.3080 -8.5168 14.3154 -5.7986 1.8915 5.8956 7.3080 -63.2358 -26.8443 -1.7322 27.3915 -98.8486 -44.8436 -13.0583 -10.0523 -9.1451 -19.0860 -7594.4584 -1614.9792 -419.5596 168.1635 262.1482 -115.6754 -122.5648 -16.9285 -145.6850 -1148.8802 -1294.6725 -350.4914 102.7987 -0.6922 -12.6794 0 -846.0448407 4.643E-9 3.242E-5 -6.3320695,10.6431677,-4.3110983,1.4062914,4.3832176,5.433313 C01 [X(C18H18O2)] -0.4061381 -1.0266368 -0.3613141 @ 0.000050184 0.000003105 -0.000002348 -0.000057798 0.000011526 0.000012469 0.000042729 0.000080922 -0.000121218 -0.000135508 -0.000015953 -0.000037813 -0.000024079 -0.000024205 0.000044630 0.000103534 -0.000005223 0.000057581 -0.000051034 0.000011326 0.000003175 -0.000039143 -0.000013545 -0.000053621 -0.000016340 -0.000069696 0.000069878 0.000095155 -0.000047711 0.000029174 0.000018262 -0.000005295 -0.000008001 0.000020419 0.000005636 0.000004903 -0.000072882 0.000014318 0.000010092 0.000009987 0.000013858 -0.000001258 -0.000002639 0.000022053 0.000035352 -0.000030891 0.000003038 -0.000005344 -0.000024988 0.000009032 -0.000003724 -0.000003889 -0.000009591 0.000001598 0.000009872 0.000009214 0.000010208 0.000074693 -0.000012291 -0.000022552 0.000009191 -0.000032216 0.000021712 0.000006805 -0.000003271 -0.000029140 0.000028738 0.000019066 0.000012721 0.000002886 0.000012330 -0.000005259 0.000013423 0.000009979 -0.000002659 0.000004320 0.000014056 -0.000005802 -0.000005917 0.000008051 0.000002144 -0.000001416 -0.000007011 -0.000011356 -0.000004251 -0.000001591 -0.000003799 -0.000003443 -0.000004701 0.000000155 -0.000015878 0.000001913 -0.000010076 -0.000008491 -0.000009807 -0.000007844 0.000004210 0.000005465 -0.000004173 0.000004114 0.000024685 0.000016440 -0.000000463 0.000002698 0.000009614 0.000000422 -0.000002024 -0.000006710 -0.000007122 -0.000008735 0.000001109 0.000007226 -0.000009403 -0.000000258 248.19139999999987 AuxInfo=1/0/N:15,9,8,16,17,18,19,14,12,11,3,10,20,13,6,7,5,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s3;s4;s5;s7;s1s11;s12s13;s8;s10;s10;s16;s17;s2s18s19;s3;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000146457 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:15,9,8,16,17,18,19,14,12,11,3,10,20,13,6,7,5,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s3;s4;s5;s7;s1s11;s12s13;s8;s10;s10;s16;s17;s2s18s19;s3;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25477.inp" -scrdir="/scratch/" chk=000146457-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 000146457 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000118 0.000045 0.027501 0.008584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.376448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.4202658925 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 0 248.19139999999987 AuxInfo=1/0/N:15,9,8,16,17,18,19,14,12,11,3,10,20,13,6,7,5,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s3;s4;s5;s7;s1s11;s12s13;s8;s10;s10;s16;s17;s2s18s19;s3;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.756747 0.000000 5.119561 6.673605 0.000000 6.109131 5.743108 1.542494 0.000000 3.735085 8.030365 1.521588 2.395845 0.000000 5.680943 6.701578 2.403488 1.389398 2.363656 0.000000 4.221995 8.024200 2.399178 2.334110 1.424697 1.476605 0.000000 6.742298 6.800388 3.889428 2.622344 3.798540 1.512912 2.611335 0.000000 5.632249 6.723544 1.552629 2.587065 2.566499 3.560871 3.558593 4.967943 0.000000 7.545177 4.268718 2.628148 1.474391 3.811458 2.582997 3.779697 3.269904 3.206703 0.000000 2.480162 9.312539 2.648612 3.781429 1.402911 3.698363 2.463779 5.045722 3.276439 5.157228 0.000000 3.705614 9.325472 3.742214 3.720585 2.459212 2.631678 1.415852 3.207854 4.801546 5.130529 2.858696 0.000000 1.410111 10.445603 3.892938 4.747561 2.423223 4.270871 2.813584 5.357257 4.585561 6.202396 1.420776 2.448521 0.000000 2.401869 10.456640 4.322075 4.731063 2.818823 3.867741 2.440445 4.610053 5.215617 6.197909 2.471951 1.411281 1.415947 0.000000 7.196198 7.388518 4.780437 3.604830 4.580361 2.562045 3.364645 1.554559 5.527014 4.169083 5.716440 3.662837 5.873820 5.003425 0.000000 8.142683 3.751431 3.074076 2.518772 4.487058 3.789031 4.786524 4.578699 3.459701 1.426315 5.686773 6.176205 6.888275 7.099698 5.583955 0.000000 8.579917 3.699165 3.891662 2.547294 4.904479 3.186121 4.576600 3.278614 4.282754 1.429113 6.284618 5.790007 7.201805 6.999858 3.810157 2.432504 0.000000 9.546479 2.481348 4.459877 3.821950 5.887958 5.013032 6.129486 5.561585 4.638484 2.478683 7.084258 7.504673 8.294763 8.481312 6.464445 1.408996 2.817362 0.000000 9.921903 2.404699 5.059870 3.838768 6.211647 4.568942 5.963381 4.541802 5.282969 2.478720 7.573283 7.185444 8.556052 8.394707 4.999196 2.817628 1.406031 2.448993 0.000000 10.357974 1.406657 5.292038 4.337643 6.628431 5.328339 6.626939 5.544215 5.435287 2.863400 7.921987 7.942378 9.041228 9.055662 6.218245 2.441960 2.438989 1.415573 1.413657 0.000000 5.405711 6.667501 1.111601 2.185561 2.159923 3.120914 3.117949 4.530921 2.173632 2.944259 2.999479 4.383929 4.291355 4.851613 5.629878 2.919607 4.350320 4.276364 5.360869 5.332602 0.000000 6.585327 7.646673 4.453959 3.377366 4.087374 2.142336 2.776636 1.108768 5.700248 4.147204 5.178352 2.968443 5.261823 4.338870 2.174187 5.338822 4.274949 6.352407 5.480319 6.409999 4.968310 0.000000 7.682673 5.945362 4.259880 2.797785 4.500450 2.161720 3.495471 1.104632 5.311692 2.932891 5.827810 4.241230 6.284635 5.626271 2.188537 4.154553 2.684393 4.931021 3.765650 4.768428 4.755289 1.772568 0.000000 5.258714 7.610585 2.203835 3.542029 2.862465 4.416251 4.110614 5.884127 1.105400 4.230459 3.088605 5.205371 4.435384 5.332626 6.458575 4.294098 5.368564 5.442012 6.327935 6.363420 2.509245 6.515978 6.297388 0.000000 5.670819 7.020734 2.195643 2.845312 2.806829 3.548277 3.532053 4.827737 1.104232 3.517637 3.504613 4.652018 4.617436 5.102321 5.074937 4.085490 4.303454 5.192529 5.364682 5.749901 3.096293 5.631929 5.276226 1.790810 0.000000 6.706661 5.864210 2.202078 2.855560 3.518322 4.074555 4.390905 5.361958 1.104314 2.931183 4.320024 5.717964 5.655150 6.245967 5.949378 2.857296 3.943241 3.831976 4.701481 4.659044 2.532329 6.187033 5.493392 1.790346 1.788906 0.000000 2.743591 9.549563 2.956193 4.347858 2.185509 4.547753 3.465404 5.975425 3.229396 5.582674 1.098666 3.957310 2.193018 3.465867 6.671269 5.880645 6.802944 7.234379 8.004721 8.195358 3.078002 6.174828 6.673853 2.684422 3.621893 4.209906 0.000000 4.572586 9.571490 4.591277 4.252663 3.460242 2.955434 2.192932 2.980150 5.674046 5.538064 3.954314 1.095678 3.438313 2.171575 3.232734 6.695771 5.976219 7.947785 7.345114 8.229676 5.246671 2.508304 4.036196 6.182818 5.445378 6.520534 5.052885 0.000000 2.581026 11.464102 5.415797 5.768685 3.912220 4.804220 3.444683 5.339744 6.280762 7.223707 3.447661 2.192287 2.162354 1.094044 5.592120 8.160766 7.955481 9.533921 9.354942 10.069427 5.926559 4.926183 6.383285 6.359244 6.112081 7.322303 4.347803 2.524193 0.000000 8.076505 7.750469 5.814496 4.557866 5.610084 3.513280 4.328403 2.203748 6.603041 4.956946 6.726750 4.451895 6.784413 5.788482 1.105426 6.343239 4.395524 7.094830 5.409214 6.693334 6.603923 2.501598 2.529506 7.550397 6.161202 6.972905 7.710525 3.807081 6.249183 0.000000 6.494304 8.326920 4.875685 3.986628 4.365956 2.820735 3.119676 2.207834 5.566234 4.829186 5.303898 3.079547 5.255086 4.295013 1.104646 6.230734 4.671642 7.234990 5.933351 7.107745 5.797727 2.545576 3.112348 6.380570 5.013185 6.160797 6.301042 2.594655 4.777092 1.789615 0.000000 7.632454 6.803147 4.730658 3.535886 4.785799 2.858404 3.799458 2.210552 5.198937 3.857642 5.970906 4.339654 6.306703 5.614820 1.105377 5.273784 3.287627 6.042662 4.401878 5.680860 5.648005 3.105260 2.557844 6.189870 4.639008 5.493195 6.823816 4.102194 6.287717 1.790023 1.779423 0.000000 7.642171 4.634807 2.754209 2.733731 4.174753 4.030977 4.739852 5.051114 3.196069 2.185233 5.207836 6.117382 6.479795 6.867616 6.169424 1.095551 3.433043 2.158848 3.912974 3.426246 2.244624 5.685633 4.777786 3.807820 4.059192 2.673607 5.255350 6.768539 7.941126 6.998071 6.689789 5.963938 0.000000 8.446921 4.558417 4.201900 2.777686 4.935643 2.965235 4.356384 2.725063 4.614725 2.185390 6.307745 5.407195 7.057495 6.683766 2.888796 3.429555 1.093643 3.909975 2.154967 3.421134 4.856536 3.785765 2.254012 5.717174 4.400603 4.474348 6.951569 5.446918 7.563652 3.426651 3.792868 2.264548 4.348153 0.000000 10.106651 2.749305 5.097667 4.694130 6.560144 5.935220 6.948985 6.562550 5.196455 3.467593 7.652765 8.332529 8.922118 9.223800 7.529668 2.176017 3.915489 1.098144 3.447019 2.187137 4.720185 7.295112 5.938454 5.844910 5.874336 4.313873 7.674789 8.837329 10.288466 8.167661 8.276859 7.128808 2.480378 5.008047 0.000000 10.744169 2.598281 6.018789 4.729679 7.082822 5.277419 6.704178 4.998880 6.195078 3.473736 8.455576 7.836180 9.365041 9.100190 5.204185 3.911467 2.184682 3.433195 1.094084 2.165960 6.397831 5.930956 4.178041 7.259232 6.144882 5.634782 8.939509 7.878613 10.011944 5.433990 6.189927 4.532177 5.006747 2.498024 4.341848 0.000000 0.989156 11.805155 5.133764 6.313668 3.922772 6.095278 4.697140 7.291498 5.472371 7.688314 2.534601 4.430582 1.987908 3.243376 7.804333 8.140203 8.808084 9.523562 10.101603 10.425188 5.313537 7.224880 8.173558 4.919557 5.605914 6.511482 2.375057 5.381966 3.553401 8.742553 7.161566 8.147627 7.545886 8.773890 9.999351 10.973007 0.000000 12.070499 0.989334 6.964375 6.195507 8.383264 7.255436 8.508672 7.481477 6.976087 4.742096 9.605314 9.846936 10.801213 10.913533 8.178721 3.942283 4.421458 2.545303 3.245515 1.987058 6.817829 8.291011 6.647041 7.769173 7.392043 6.050561 9.747982 10.164810 11.945089 8.590811 9.088201 7.626681 4.651920 5.366371 2.391193 3.570061 12.051508 0.000000 C18H18O2 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 0 248.19139999999987 AuxInfo=1/0/N:15,9,8,16,17,18,19,14,12,11,3,10,20,13,6,7,5,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s3;s4;s5;s7;s1s11;s12s13;s8;s10;s10;s16;s17;s2s18s19;s3;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7799380 0.1704059 0.1455090 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= 10799 LenP2D= 35018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.700327890583 -845.809834765640 -0.109506875056 -846.013290141563 -0.203455375923 -846.026299872399 -0.013009730836 -846.043395976668 -0.017096104269 -846.044830210302 -0.001434233634 -846.044915672450 -0.000085462148 -846.044925816518 -0.000010144068 -846.044928527032 -0.000002710514 -846.044842479264 0.000086047768 -846.044842791507 -0.000000312243 -846.044842749659 0.000000041848 -846.044842933091 -0.000000183432 -846.044842944191 -0.000000011100 -846.044842944673 -0.000000000482 -846.044842944832 -0.000000000160 -846.044842944846 -0.000000000014 -846.044842945 17 8.417222450216e+02 -4.848191197181e+03 1.721003843322e+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=397729700. 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= 1.17D+03 2.94D+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= 2.05D+02 3.89D+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= 8.86D-01 6.93D-02. 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= 6.21D-04 1.43D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.63D-08 2.06D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.12D-12 3.29D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.83D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.465 12.274 205.122 -2.169 5.229 107.156 707.429 45.383 416.976 -10.181 19.365 178.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4422.100S 2017-07-20T23:38:44.000+02:00 -18.79522 -18.78945 -9.96939 -9.96405 -9.91386 -9.91385 -9.91234 -9.90997 -9.90806 -9.90695 -9.90652 -9.90475 -9.90474 -9.90319 -9.90261 -9.90001 -9.89927 -9.89696 -9.88866 -9.88561 -0.97217 -0.96586 -0.80205 -0.77785 -0.74380 -0.71139 -0.68722 -0.68123 -0.67360 -0.65767 -0.63235 -0.58751 -0.57780 -0.56031 -0.55088 -0.53485 -0.51498 -0.49577 -0.48949 -0.47439 -0.44173 -0.43326 -0.41569 -0.40363 -0.39921 -0.39507 -0.38909 -0.38008 -0.37803 -0.36984 -0.35859 -0.35571 -0.35100 -0.34689 -0.33988 -0.33451 -0.32463 -0.32024 -0.31628 -0.30857 -0.29765 -0.29622 -0.28955 -0.28568 -0.28043 -0.27799 -0.23588 -0.22994 -0.22043 -0.20448 -0.16409 -0.06090 -0.04147 -0.03600 -0.01093 0.02563 0.02996 0.03330 0.07515 0.08639 0.09028 0.09862 0.10527 0.11002 0.11797 0.11986 0.13047 0.13327 0.14413 0.15031 0.15223 0.15595 0.15936 0.16175 0.16905 0.17185 0.17628 0.18217 0.19058 0.19208 0.19672 0.20118 0.21062 0.21992 0.22574 0.23267 0.23672 0.25094 0.26209 0.26800 0.27236 0.27765 0.28042 0.28353 0.29180 0.29504 0.30058 0.31003 0.31368 0.32267 0.33182 0.33796 0.34679 0.34900 0.35449 0.35854 0.36079 0.36679 0.37196 0.38534 0.38760 0.39156 0.39276 0.40044 0.40381 0.41282 0.41734 0.42053 0.42221 0.43683 0.43798 0.44151 0.44869 0.45584 0.47270 0.47756 0.48323 0.49306 0.49546 0.51132 0.51475 0.52880 0.53264 0.53672 0.56753 0.56947 0.59217 0.59551 0.60266 0.60406 0.62207 0.62689 0.64148 0.65995 0.66978 0.67684 0.69672 0.70761 0.71204 0.72056 0.74534 0.75408 0.76571 0.81662 0.82264 0.84154 0.85851 0.88346 0.89483 0.90853 0.91611 0.92422 0.93938 0.96499 0.97299 0.97690 0.98515 0.99899 1.02414 1.03292 1.04091 1.05438 1.07082 1.07573 1.09840 1.10680 1.10792 1.12793 1.13808 1.15331 1.17657 1.19145 1.21040 1.22901 1.23379 1.25365 1.26739 1.31294 1.33052 1.38219 1.41401 1.44589 1.46436 1.49233 1.71706 1.72437 22.29105 22.40790 22.49969 22.55639 22.57278 22.59066 22.59522 22.61152 22.62238 22.65765 22.68259 22.69844 22.70742 22.72652 22.74598 22.78404 22.80169 22.84235 41.51566 41.52234 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435661 -0.432520 -0.398838 0.155529 0.381562 0.168142 0.156555 -0.550740 -0.711121 0.319077 -0.631588 -0.399439 0.290687 -0.380794 -0.695352 -0.372649 -0.371489 -0.416605 -0.378796 0.278174 0.227338 0.218820 0.245161 0.213674 0.233974 0.240207 0.233388 0.244405 0.248196 0.220372 0.232141 0.218348 0.230041 0.245586 0.217968 0.250603 0.351720 0.353923 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 O C C C C C C C C C C C C C C C C C C -0.083941 -0.078597 -0.171500 0.155529 0.381562 0.168142 0.156555 -0.086759 -0.023265 0.319077 -0.398200 -0.155033 0.290687 -0.132598 -0.024492 -0.142608 -0.125903 -0.198638 -0.128194 0.278174 0.00000 -4.25269441e-01 -1.07300041e+00 -1.30964272e-01 3.67464641e+02 1.22742002e+01 2.05121710e+02 -2.16896187e+00 5.22889480e+00 1.07155730e+02 -8.9757 -0.0004 0.0005 0.0006 3.5378 7.8895 39.3780 52.0428 68.3552 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 39.3639 52.0233 68.3488 87.4200 95.3863 115.3650 131.7140 181.5376 189.2250 216.6888 226.1394 237.2475 244.1590 290.3743 308.5755 327.1083 335.9023 355.5626 363.5778 375.7970 402.6167 414.5650 442.9329 470.6536 480.0071 515.5444 550.6363 568.6719 589.6820 629.0155 636.9741 655.7745 679.9735 730.6815 735.8174 761.2546 762.4780 800.2722 806.0766 826.5506 829.9284 842.6984 848.6226 888.2432 929.1982 935.7578 946.5849 961.4545 969.5641 997.1710 1007.4317 1045.4534 1052.3399 1063.6448 1092.2189 1097.0399 1119.6934 1129.0328 1132.5383 1144.4923 1161.7268 1185.2751 1210.7423 1225.3216 1245.5890 1250.8134 1261.4562 1286.3793 1303.0901 1308.7042 1315.4904 1353.4853 1378.4638 1389.0271 1391.7464 1417.2921 1427.2095 1444.9972 1470.5531 1472.6136 1474.8721 1479.5846 1480.5392 1492.0716 1501.2290 1580.4139 1592.5523 1603.8140 1620.7364 1625.5832 2952.7119 2976.7795 2979.2394 2983.2629 3041.2741 3074.0922 3078.4964 3082.2909 3089.3140 3101.4909 3109.7755 3133.7552 3143.6183 3153.5906 3169.9184 3174.9994 3582.0496 3582.6702 5.3676 3.5746 4.9629 3.6088 3.2720 3.4797 4.5297 3.9608 1.1054 3.8330 3.2981 2.8062 1.4338 2.4272 4.4253 4.1025 1.1603 1.1184 4.0636 4.2080 3.8616 3.0083 3.1043 4.4923 5.4353 2.8881 4.3443 3.8902 4.2564 4.6077 6.5270 3.3451 4.0454 4.4279 3.5327 2.9222 2.3983 2.7100 1.4213 1.5326 2.0546 1.6440 1.5241 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