Gaussian 09 GINC-KIMIK2022 CBGUSER 000297395 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11295.inp" -scrdir="/scratch/" chk=000297395.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297395 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 16 16 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 12 38 13 39 16 40 17 41 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 14 13 15 18 19 16 32 17 33 20 21 20 34 21 35 36 37 1.3828 0.9864 1.3827 0.9864 1.3786 0.9868 1.3785 0.9868 1.5338 1.5338 1.1073 1.1075 1.5368 1.1084 1.1069 1.5369 1.108 1.1075 1.5005 1.1086 1.1135 1.5005 1.1131 1.1091 1.415 1.3973 1.4206 1.3913 1.401 1.3959 1.4039 1.0865 1.4092 1.0896 1.4023 1.397 1.3945 1.0871 1.4007 1.0866 1.0878 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 13 16 17 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 9 9 13 1 1 10 2 2 11 10 10 16 11 11 17 3 3 14 4 4 15 12 12 20 13 13 21 16 16 18 17 17 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 39 40 41 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 14 14 13 15 15 10 18 18 11 19 19 16 32 32 17 33 33 14 20 20 15 21 21 20 34 34 21 35 35 18 36 36 19 37 37 111.4029 111.4279 111.8518 111.8807 111.2083 109.997 109.8434 109.8784 109.9508 105.8233 111.2768 110.0773 110.1441 109.3905 109.9757 105.8307 111.2624 110.1218 110.1222 109.4346 109.9036 105.8527 111.1223 110.3619 109.6145 110.0621 109.9083 105.6272 111.084 109.6969 110.2874 109.964 109.992 105.6775 120.7978 121.383 117.8192 120.689 121.495 117.8159 115.5194 121.9108 122.569 115.319 122.0895 122.5911 119.3528 119.9528 120.6943 119.382 121.4248 119.1932 122.305 115.0835 122.6115 114.598 122.7718 122.6302 119.2785 120.6594 120.0621 119.2369 120.8628 119.9003 118.3688 119.9403 121.6909 118.3437 121.4143 120.242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 38 38 39 39 40 40 41 41 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 10 10 32 32 11 11 33 33 3 3 14 14 4 4 15 15 12 12 34 34 13 13 35 35 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 18 11 19 14 20 15 21 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 14 12 14 12 14 13 15 13 15 13 15 1 18 1 18 16 32 16 32 2 19 2 19 17 33 17 33 20 34 20 34 21 35 21 35 3 20 3 20 4 21 4 21 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 179.4997 -0.2068 179.0022 -0.7498 0.0827 -179.9461 -179.986 -0.0088 -179.8261 58.7294 -57.5944 -57.8652 -179.3098 64.3664 58.2265 -63.2181 -179.5419 179.9879 58.467 -57.8969 57.9582 -63.5628 -179.9266 -58.127 -179.648 63.9881 179.2316 56.8447 -59.0867 -58.924 178.689 62.7576 56.9027 -65.4843 178.5843 179.6578 -58.5601 57.4375 -58.4215 63.3607 179.3583 57.4161 179.1982 -64.8042 104.1836 -75.7756 -133.256 46.7848 -17.3265 162.7144 104.3415 -75.6084 -17.2847 162.7654 -133.267 46.7832 0.4532 -179.8423 -179.5862 0.1183 179.8125 -0.0887 -0.1478 179.951 0.4007 -179.8487 -179.6476 0.103 179.8012 -0.1337 -0.15 179.915 179.6899 -0.3493 0.0041 179.9649 179.7583 -0.2709 0.0245 179.9952 -179.9684 0.0625 -0.068 179.963 -179.9452 0.0775 -0.0088 -179.9861 -179.9098 0.0575 0.0613 -179.9714 -179.924 0.0379 0.0514 -179.9867 -0.0928 179.9405 179.9461 -0.0205 -0.1001 179.9375 179.9288 -0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10809 LenP2D= 33797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.84D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00289 0.00302 0.00336 0.00404 0.00770 0.01505 0.01572 0.01836 0.01917 0.01939 0.01957 0.01976 0.01989 0.02002 0.02026 0.02038 0.02056 0.02070 0.02082 0.02087 0.02099 0.02103 0.02115 0.02121 0.02127 0.02141 0.02195 0.03471 0.03523 0.03634 0.04216 0.04285 0.04769 0.04801 0.04814 0.05173 0.05456 0.08155 0.08251 0.08377 0.09237 0.09365 0.12174 0.12217 0.12262 0.12901 0.13030 0.14269 0.15541 0.16000 0.16000 0.16001 0.16001 0.16004 0.16010 0.16073 0.16583 0.20269 0.21837 0.21927 0.22031 0.22227 0.22395 0.22591 0.22900 0.23498 0.23938 0.24608 0.24964 0.24975 0.25007 0.25222 0.25442 0.25858 0.28704 0.28812 0.29089 0.29784 0.32208 0.32274 0.32339 0.32564 0.32677 0.32744 0.32787 0.32871 0.32884 0.32919 0.33008 0.33357 0.34903 0.35097 0.35158 0.35207 0.35271 0.35533 0.36577 0.40783 0.41156 0.41676 0.41919 0.44256 0.45065 0.45317 0.45610 0.45745 0.46302 0.47361 0.48581 0.48673 0.49376 0.50032 0.50096 0.50166 0.50199 0.50985 RFO step: Lambda=-2.67088150D-08. 1 2 0.00061701 0.00000018 0.00000014 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.67599 1.86844 2.67632 1.86861 2.66780 1.86869 2.66798 1.86878 2.91855 2.91845 2.09897 2.09856 2.93798 2.09140 2.09518 2.93788 2.09145 2.09483 2.86791 2.09321 2.09128 2.86783 2.09182 2.09198 2.68502 2.67376 2.69118 2.66724 2.67154 2.66587 2.67480 2.07673 2.67169 2.06888 2.66546 2.66862 2.66515 2.07497 2.67210 2.07469 2.06617 2.07362 1.92662 1.92723 1.92989 1.93036 1.97142 1.91206 1.90432 1.90591 1.91037 1.85621 1.96171 1.91421 1.91531 1.89708 1.90704 1.86594 1.96138 1.91548 1.91409 1.89781 1.90591 1.86668 1.97021 1.90321 1.88629 1.91490 1.91093 1.87575 1.96910 1.88682 1.90326 1.91347 1.91174 1.87709 2.10696 2.12202 2.05404 2.10670 2.11949 2.05681 2.03548 2.13282 2.11488 2.03493 2.13323 2.11502 2.11788 2.06904 2.09626 2.11719 2.09629 2.06970 2.14381 2.03997 2.09940 2.03649 2.14697 2.09972 2.10136 2.09857 2.08325 2.09829 2.09991 2.08498 2.07880 2.08445 2.11993 2.07933 2.11017 2.09369 3.09871 -0.03959 3.10084 -0.03671 0.00623 -3.14019 -3.13849 -0.00088 -3.13341 1.03733 -1.00753 -1.00468 -3.11712 1.12121 1.02089 -1.09155 -3.13641 -3.12871 1.04045 -1.00534 1.02229 -1.09174 -3.13753 -1.00323 -3.11726 1.12014 -3.12071 1.02941 -1.00459 -0.99847 -3.13154 1.11765 1.03189 -1.10118 -3.13518 -3.14126 -1.02229 1.01362 -1.01713 1.10184 3.13775 1.01391 3.13288 -1.11440 1.36090 -1.76029 -2.79579 0.36620 -0.74119 2.42081 1.34823 -1.77196 -0.75557 2.40742 -2.81143 0.35156 0.02130 -3.12355 -3.13992 -0.00158 3.11966 -0.02389 -0.00212 3.13751 0.02364 -3.12195 -3.13860 -0.00101 3.11876 -0.02520 -0.00203 3.13720 3.14118 0.00043 0.00303 -3.13772 3.13983 -0.00071 0.00247 -3.13808 3.14103 0.00443 0.00143 -3.13517 3.14135 0.00362 0.00209 -3.13564 -3.13983 0.00103 -0.00293 3.13793 -3.13959 0.00086 -0.00211 3.13833 -0.00073 -3.14157 3.14003 -0.00081 -0.00088 -3.14133 3.13967 -0.00078 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00021 -0.00030 0.00012 -0.00023 0.00020 -0.00002 -0.00006 -0.00009 -0.00014 -0.00007 0.00003 -0.00020 -0.00009 0.00019 0.00023 -0.00025 -0.00021 0.00008 -0.00002 0.00025 0.00015 0.00010 0.00005 0.00015 0.00009 -0.00011 -0.00003 -0.00002 0.00006 -0.00016 0.00001 -0.00010 0.00007 0.00012 0.00005 0.00002 -0.00006 0.00020 0.00004 0.00016 0.00000 0.00002 0.00002 0.00000 0.00001 0.00005 0.00003 0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00001 0.00000 0.00008 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00008 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00010 -0.00006 -0.00010 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00000 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00003 0.00003 -0.00009 0.00003 -0.00003 -0.00002 0.00002 0.00010 -0.00009 0.00006 -0.00008 -0.00005 0.00004 0.00013 -0.00005 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00003 -0.00006 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00007 -0.00006 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00004 0.00005 -0.00009 0.00003 0.00008 -0.00011 0.00000 0.00009 -0.00009 0.00033 0.00014 0.00009 -0.00039 -0.00057 -0.00049 0.00007 0.00011 -0.00013 -0.00016 -0.00014 -0.00013 -0.00016 -0.00014 -0.00014 -0.00017 -0.00015 -0.00023 -0.00018 -0.00021 -0.00021 -0.00016 -0.00019 -0.00024 -0.00019 -0.00022 0.00013 0.00020 0.00008 0.00010 0.00016 0.00004 0.00015 0.00021 0.00009 0.00026 0.00019 0.00034 0.00025 0.00017 0.00032 0.00027 0.00020 0.00034 -0.00041 -0.00057 -0.00044 -0.00061 -0.00032 -0.00049 -0.00032 -0.00028 -0.00031 -0.00027 -0.00046 -0.00043 -0.00024 -0.00006 -0.00008 0.00010 0.00016 -0.00002 0.00000 -0.00018 -0.00032 0.00016 -0.00035 0.00012 -0.00006 -0.00013 -0.00003 -0.00010 0.00002 0.00010 -0.00017 -0.00010 0.00028 0.00029 -0.00022 -0.00021 0.00006 -0.00002 0.00024 0.00016 0.00007 0.00003 0.00014 0.00010 -0.00012 -0.00001 -0.00005 0.00006 -0.00017 0.00003 -0.00013 0.00007 0.00014 0.00003 0.00007 -0.00004 0.00022 0.00003 0.00021 0.00001 2.67602 1.86846 2.67632 1.86862 2.66785 1.86872 2.66803 1.86880 2.91854 2.91848 2.09898 2.09857 2.93802 2.09141 2.09518 2.93796 2.09143 2.09483 2.86796 2.09318 2.09127 2.86791 2.09178 2.09197 2.68499 2.67375 2.69118 2.66718 2.67153 2.66584 2.67481 2.07676 2.67170 2.06888 2.66545 2.66859 2.66512 2.07499 2.67210 2.07470 2.06618 2.07364 1.92659 1.92713 1.92983 1.93025 1.97140 1.91205 1.90431 1.90593 1.91040 1.85621 1.96169 1.91416 1.91531 1.89714 1.90703 1.86595 1.96137 1.91549 1.91407 1.89777 1.90594 1.86671 1.97012 1.90324 1.88627 1.91489 1.91095 1.87585 1.96901 1.88689 1.90317 1.91342 1.91177 1.87722 2.10690 2.12206 2.05406 2.10667 2.11951 2.05681 2.03551 2.13284 2.11483 2.03496 2.13324 2.11498 2.11792 2.06898 2.09629 2.11724 2.09626 2.06968 2.14380 2.04004 2.09934 2.03652 2.14698 2.09968 2.10139 2.09860 2.08319 2.09833 2.09997 2.08489 2.07883 2.08453 2.11983 2.07933 2.11026 2.09359 3.09903 -0.03945 3.10093 -0.03709 0.00566 -3.14068 -3.13842 -0.00077 -3.13354 1.03717 -1.00767 -1.00481 -3.11728 1.12106 1.02075 -1.09172 -3.13656 -3.12893 1.04027 -1.00555 1.02209 -1.09190 -3.13772 -1.00347 -3.11745 1.11991 -3.12058 1.02961 -1.00451 -0.99837 -3.13138 1.11769 1.03204 -1.10097 -3.13508 -3.14099 -1.02209 1.01396 -1.01688 1.10202 3.13807 1.01418 3.13308 -1.11406 1.36049 -1.76086 -2.79624 0.36559 -0.74151 2.42032 1.34791 -1.77225 -0.75587 2.40715 -2.81189 0.35113 0.02106 -3.12361 -3.14000 -0.00148 3.11982 -0.02391 -0.00213 3.13733 0.02332 -3.12179 -3.13895 -0.00088 3.11870 -0.02533 -0.00206 3.13710 3.14120 0.00052 0.00286 -3.13782 3.14011 -0.00042 0.00224 -3.13829 3.14109 0.00441 0.00167 -3.13502 3.14142 0.00365 0.00223 -3.13554 -3.13995 0.00102 -0.00298 3.13799 -3.13975 0.00089 -0.00224 3.13840 -0.00058 -3.14154 3.14010 -0.00086 -0.00066 -3.14131 3.13988 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.002527 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.022458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 12 38 13 39 16 40 17 41 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 14 13 15 18 19 16 32 17 33 20 21 20 34 21 35 36 37 1.4161 0.9887 1.4162 0.9888 1.4117 0.9889 1.4118 0.9889 1.5444 1.5444 1.1107 1.1105 1.5547 1.1067 1.1087 1.5547 1.1067 1.1085 1.5176 1.1077 1.1067 1.5176 1.1069 1.107 1.4209 1.4149 1.4241 1.4114 1.4137 1.4107 1.4154 1.099 1.4138 1.0948 1.4105 1.4122 1.4103 1.098 1.414 1.0979 1.0934 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 13 16 17 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 9 9 13 1 1 10 2 2 11 10 10 16 11 11 17 3 3 14 4 4 15 12 12 20 13 13 21 16 16 18 17 17 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 39 40 41 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 14 14 13 15 15 10 18 18 11 19 19 16 32 32 17 33 33 14 20 20 15 21 21 20 34 34 21 35 35 18 36 36 19 37 37 110.3871 110.4219 110.5745 110.6013 112.9541 109.5531 109.1095 109.2008 109.4563 106.3528 112.3977 109.6762 109.7393 108.6947 109.2651 106.9102 112.3785 109.7489 109.6692 108.7366 109.2007 106.953 112.885 109.046 108.0766 109.7159 109.4882 107.4728 112.8211 108.1071 109.0487 109.6338 109.5344 107.5494 120.7197 121.5829 117.6876 120.7048 121.4379 117.8464 116.6245 122.2016 121.1736 116.593 122.2248 121.1818 121.3459 118.5474 120.1067 121.3063 120.1084 118.5851 122.8311 116.8814 120.2869 116.6822 123.0121 120.3054 120.3989 120.2395 119.3616 120.2231 120.3162 119.4607 119.1065 119.4303 121.4632 119.1367 120.9038 119.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 38 38 39 39 40 40 41 41 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 10 10 32 32 11 11 33 33 3 3 14 14 4 4 15 15 12 12 34 34 13 13 35 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 18 11 19 14 20 15 21 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 14 12 14 12 14 13 15 13 15 13 15 1 18 1 18 16 32 16 32 2 19 2 19 17 33 17 33 20 34 20 34 21 35 21 35 3 20 3 20 4 21 4 21 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 177.5428 -2.2686 177.6651 -2.1031 0.3569 -179.9198 -179.8224 -0.0504 -179.5314 59.4347 -57.7271 -57.5639 -178.5977 64.2404 58.4926 -62.5413 -179.7031 -179.2616 59.6134 -57.6019 58.5731 -62.5519 -179.7672 -57.4807 -178.6056 64.1791 -178.8033 58.9809 -57.5587 -57.2081 -179.4239 64.0365 59.123 -63.0928 -179.6324 -179.9808 -58.5726 58.0761 -58.2772 63.131 179.7797 58.0928 179.501 -63.8503 77.9738 -100.8573 -160.1871 20.9817 -42.4668 138.702 77.248 -101.5261 -43.2908 137.9351 -161.083 20.1429 1.2205 -178.9661 -179.904 -0.0906 178.7435 -1.3688 -0.1217 179.766 1.3544 -178.8748 -179.8285 -0.0577 178.6917 -1.4439 -0.1162 179.7482 179.9764 0.0246 0.1735 -179.7783 179.8992 -0.0408 0.1414 -179.7986 179.968 0.2538 0.0821 -179.6322 179.9861 0.2076 0.1197 -179.6588 -179.8989 0.0592 -0.1681 179.79 -179.885 0.0491 -0.1211 179.8131 -0.0417 -179.9989 179.9105 -0.0467 -0.0505 -179.9852 179.89 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.351468 0.000000 5.505216 10.236260 0.000000 10.107270 5.501280 12.398268 0.000000 4.692539 4.685597 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8.069462 8.075501 8.611252 8.591754 6.077569 6.086916 10.408845 10.394355 5.942520 5.946764 11.823192 4.341469 13.139844 2.501969 14.248439 0.000000 0.988736 9.341903 6.068162 10.416738 5.310889 4.213947 6.177458 3.816215 7.428127 3.251376 8.456946 1.989563 9.358190 4.412603 8.790302 4.684736 9.920990 2.528625 10.429193 3.930178 10.693956 6.097598 5.078512 3.504431 4.863495 6.665810 5.733667 4.855813 3.507042 7.992366 7.248732 5.373860 8.345280 2.360385 11.197183 4.664851 11.626813 0.000000 9.342937 0.988827 10.576131 6.091261 5.318247 6.177648 4.201678 7.443913 3.818739 8.477964 3.254654 9.370801 1.990187 8.826032 4.414783 9.961158 4.687397 10.448830 2.527944 10.725541 3.932859 5.107349 6.105003 6.648796 5.734605 3.485815 4.833455 7.281899 7.997714 3.520090 4.860856 8.367254 5.384367 11.212113 2.360480 11.652360 4.651773 10.148165 0.000000 6.077356 9.746572 0.988869 13.729721 7.074970 5.809886 8.089357 4.999054 9.409641 3.947609 10.499704 4.687103 10.640742 2.540375 11.574765 1.987980 12.652217 4.415794 11.800375 3.242679 12.764086 6.936000 7.676076 6.265842 5.331862 7.771847 8.427156 4.787437 5.836406 9.283954 9.858465 2.377096 11.696417 5.375169 12.067379 3.574441 13.690770 6.627059 10.134579 0.000000 10.853026 6.103443 14.530335 0.988914 8.003518 8.984424 6.597027 10.394105 5.787762 11.441840 4.444528 11.641177 4.696971 12.418112 3.244335 13.467284 1.988407 12.753894 3.943320 13.629999 2.542350 8.530363 8.034099 8.710842 9.159391 6.821320 6.192164 10.800338 10.390529 6.508452 5.835777 12.460245 3.560304 13.048994 4.669932 14.533583 2.395131 11.260399 6.423052 14.453209 0.000000 0.6905458 0.0807680 0.0763411 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10749 LenP2D= 33539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.13D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.032206737935 -959.162117798620 -0.129911060685 -959.432854074906 -0.270736276286 -959.443604056092 -0.010749981186 -959.452744309042 -0.009140252950 -959.453883401917 -0.001139092875 -959.453930648489 -0.000047246572 -959.453935647456 -0.000004998967 -959.453993098503 -0.000057451047 -959.453993020486 0.000000078017 -959.453993366439 -0.000000345953 -959.453993443446 -0.000000077008 -959.453993449237 -0.000000005790 -959.453993449483 -0.000000000246 -959.453993449517 -0.000000000035 -959.453993449543 -0.000000000025 -959.453993450 16 9.555865269050e+02 -5.247535629301e+03 1.829016065885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53581503e-01 5.84390486e-01 -2.96006034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 1 1 0.007974295 -0.021100876 0.012688974 -0.008095628 0.022322972 0.010070919 -0.009375533 0.021807683 -0.014130522 0.009307129 -0.023290414 -0.011388956 0.000030315 -0.000471438 -0.004645835 0.001943150 -0.000948293 0.002428663 -0.001816224 0.000452833 0.002111067 -0.001290853 -0.004623858 0.009961547 0.001323272 0.005125340 0.009642243 -0.004173382 -0.004842706 0.005719772 0.004411014 0.006553110 0.004981080 0.002408407 0.007965894 -0.001402984 -0.003181409 -0.008452115 0.000043300 -0.005119308 -0.003329692 -0.002929354 0.004961772 0.000565606 -0.003826966 -0.000812455 -0.002299695 -0.000481092 -0.006540427 -0.002432289 0.003256450 -0.000229825 -0.001260562 -0.000230333 0.001312341 0.000602189 -0.001269395 -0.001757797 -0.000331092 -0.001252619 0.000484511 0.001551862 0.000019665 0.000008746 0.001987292 -0.000048174 -0.000014894 -0.001785154 -0.000009938 -0.000157624 -0.000366170 0.001001462 0.000222249 0.001720551 0.000025538 0.000132460 0.000850110 0.000817087 -0.000177014 -0.001184565 0.000494748 0.001674407 0.002025746 -0.002264993 0.000546667 0.003438442 -0.005227438 -0.000734149 -0.003799960 -0.004557092 -0.001577748 -0.001906361 -0.002439415 0.003517688 0.006941600 0.000713400 -0.000581963 -0.002902703 0.000453864 -0.003364925 -0.006294736 -0.000046355 0.003306639 0.006596516 -0.000722607 -0.002594422 0.001321528 -0.002203402 0.006607148 -0.000982783 -0.004712609 -0.000388331 -0.001119875 0.000130989 0.000462309 0.001310913 -0.000006668 0.000356646 0.000920213 -0.000050092 0.000992743 -0.000335064 -0.000713930 0.023290414 0.005698197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.465026153629 -959.465125389746 -0.000099236117 -959.465195927315 -0.000070537570 -959.465193554415 0.000002372901 -959.465196864393 -0.000003309979 -959.465196855900 0.000000008493 -959.465196884214 -0.000000028313 -959.465196885072 -0.000000000858 -959.465196885166 -0.000000000094 -959.465196885184 -0.000000000018 -959.465196885 10 9.547147710153e+02 -5.215839415978e+03 1.813660228174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788467 -18.786789 -18.786364 -18.785094 -9.960524 -9.959197 -9.958618 -9.957003 -9.911546 -9.911355 -9.911244 -9.909715 -9.908393 -9.904278 -9.901799 -9.898493 -9.888774 -9.887295 -9.879693 -9.879484 -9.878897 -0.963993 -0.962438 -0.962433 -0.961095 -0.775106 -0.774176 -0.723188 -0.708083 -0.683397 -0.668604 -0.665383 -0.646313 -0.605513 -0.573960 -0.565082 -0.559583 -0.537497 -0.518071 -0.505818 -0.494390 -0.487448 -0.477782 -0.469025 -0.438223 -0.430117 -0.407137 -0.397707 -0.391189 -0.384839 -0.379449 -0.376651 -0.372585 -0.364992 -0.360648 -0.352246 -0.344703 -0.341014 -0.329797 -0.328022 -0.324611 -0.314278 -0.310896 -0.306116 -0.301037 -0.299871 -0.292030 -0.278092 -0.275739 -0.269646 -0.266017 -0.254915 -0.252327 -0.221008 -0.216232 -0.175693 -0.173554 -0.037612 -0.035527 -0.013026 -0.011423 0.027631 0.027895 0.040815 0.044230 0.083171 0.086443 0.096523 0.099989 0.108860 0.111625 0.113595 0.130599 0.139072 0.143067 0.146876 0.151628 0.158802 0.159177 0.165651 0.169144 0.173261 0.176901 0.180287 0.183396 0.187983 0.200594 0.203354 0.208710 0.209815 0.219478 0.238887 0.240766 0.251026 0.253546 0.260465 0.263125 0.265736 0.270055 0.278548 0.284999 0.290199 0.301667 0.306245 0.311595 0.316010 0.329377 0.331937 0.337557 0.342206 0.344052 0.354914 0.359196 0.368383 0.370708 0.373102 0.376767 0.379442 0.381077 0.389405 0.398514 0.400433 0.404879 0.413314 0.415230 0.421831 0.424789 0.431185 0.437414 0.443228 0.449830 0.458478 0.477748 0.481561 0.488396 0.493316 0.499838 0.512892 0.514025 0.520299 0.531052 0.540373 0.552406 0.568233 0.574001 0.587873 0.596509 0.626318 0.634684 0.637941 0.645321 0.654570 0.665457 0.696809 0.700325 0.709679 0.717119 0.723187 0.726114 0.733071 0.740743 0.754070 0.785117 0.789807 0.805734 0.837653 0.848091 0.860167 0.870876 0.894603 0.905353 0.917803 0.926085 0.953310 0.957160 0.960132 0.962511 0.973905 0.994879 1.004711 1.021639 1.030732 1.041169 1.059487 1.079632 1.089377 1.097320 1.108618 1.118569 1.138894 1.152890 1.154239 1.170010 1.179305 1.181665 1.225928 1.234163 1.295393 1.307157 1.350926 1.368525 1.416613 1.429456 1.465089 1.533634 1.684908 1.688345 1.768886 1.770773 22.294882 22.341784 22.515105 22.524523 22.558087 22.580795 22.585198 22.632877 22.661691 22.664372 22.681623 22.694415 22.697237 22.704152 22.705404 22.784021 22.785097 41.511108 41.512941 41.541172 41.542692 29.117078 29.117076 29.117116 29.117134 15.957118 15.957106 15.955891 15.955854 15.954856 15.954586 15.955043 15.955128 15.954759 15.954039 15.954905 15.953847 15.956835 15.956829 15.958261 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85945 0.94637 0.90330 1.20009 0.97739 1.27647 0.44413 0.20729 0.49538 1.13230 0.85945 0.94651 0.90355 1.20140 0.98886 1.26325 0.44496 0.22447 0.47719 1.13231 0.85944 0.94794 0.90096 1.20232 0.97903 1.27147 0.44650 0.21193 0.49194 1.13231 0.85944 0.94820 0.90082 1.09890 1.11295 1.24063 0.31094 0.38609 0.45170 1.17431 0.81422 0.72378 0.62072 0.85964 0.91434 0.87897 0.03884 0.18703 0.13894 1.17431 0.81419 0.72505 0.62439 0.84228 0.92859 0.87859 0.03822 0.23040 0.14283 1.17431 0.81419 0.72493 0.62514 0.84207 0.92790 0.87997 0.03795 0.22880 0.14429 1.17425 0.81416 0.72118 0.68965 0.85379 0.93770 0.88512 0.06494 0.23364 0.16093 1.17425 0.81416 0.72149 0.68910 0.85318 0.94051 0.88316 0.06302 0.23320 0.15761 1.17437 0.81393 0.75418 0.38766 0.87546 0.89524 0.81691 -0.04508 -0.21376 0.07961 1.17438 0.81392 0.75439 0.39151 0.87474 0.89314 0.81796 -0.03176 -0.19157 0.06444 1.17441 0.81389 0.76550 0.37384 0.86125 0.81374 0.86444 0.07654 0.01573 0.15071 1.17441 0.81389 0.76595 0.37125 0.86164 0.79987 0.87708 0.07480 0.02593 0.13715 1.17431 0.81406 0.74133 0.56023 0.87517 0.92094 0.84200 0.17257 0.24640 0.24258 1.17433 0.81403 0.74698 0.56115 0.86816 0.92738 0.83783 0.17968 0.19961 0.23710 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H H H H H H H H H -0.442159 -0.441955 -0.443838 -0.441994 -0.350789 -0.398860 -0.399558 -0.535365 -0.529682 0.461474 0.438844 0.089954 0.098029 -0.589582 -0.546249 0.293411 0.292694 -0.359860 -0.359155 -0.351931 -0.383834 0.189941 0.192353 0.233958 0.203733 0.231634 0.207357 0.198899 0.225569 0.222535 0.203887 0.229133 0.260580 0.214558 0.212544 0.250111 0.218265 0.352773 0.351492 0.350781 0.350303 0.00000 8.35196593e-01 5.56165180e-01 -5.58133154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1229 1.4136 -1.4186 2.9185 -113.5933 -105.2724 -125.6220 13.7567 -15.2317 2.6678 1.2359 9.5568 -10.7927 13.7567 -15.2317 2.6678 301.9852 31.7078 -3.5994 -54.4655 -19.8891 -108.6020 27.0269 -7.4620 -20.5896 -35.3031 -14675.8054 -1102.3371 -676.1606 511.0633 -885.5304 355.0052 12.3615 -32.2481 31.8158 -2349.8882 -2663.2869 -338.2180 236.5144 -77.4477 69.9078 0 -959.4651969 8.091E-9 1.436E-5 0.9188776,7.1052596,-8.0241373,10.2277676,-11.3244286,1.9834637 C01 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-0.000002808 0.000005842 -0.000002951 -0.000000083 0.000002855 -0.000002834 -0.000006307 -0.000007563 0.000003193 -0.000002917 -0.000008750 0.000009738 -0.000015213 -0.000011791 -0.000008272 -0.000011708 -0.000012977 0.000003437 0.000000146 0.000016531 0.000000306 -0.000001245 -0.000001699 -0.000005438 0.000004547 -0.000009066 0.000005584 -0.000002202 -0.000002486 0.000000521 -0.000007366 -0.000002566 -0.000000034 0.000013423 -0.000007686 -0.000002726 -0.000004680 -0.000015605 0.000009701 -0.000001026 0.000003964 0.000002584 0.000013207 0.000025566 0.000006690 0.000009964 -0.000012589 268.17949999999985 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000297395 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12031.inp" -scrdir="/scratch/" chk=000297395-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 000297395 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 16 16 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000103 0.000026 0.088128 0.027059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.721080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.9992607363 250 584 250 77 77 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.533331 0.000000 5.638526 10.146173 0.000000 9.993661 5.636017 13.800016 0.000000 4.417249 4.424845 7.245571 7.143562 0.000000 3.294911 5.394380 5.867711 8.160518 1.544431 0.000000 5.392716 3.284088 8.255467 5.790665 1.544378 2.575031 0.000000 2.831119 6.671931 5.042651 9.531851 2.575310 1.554711 3.959735 0.000000 6.657269 2.833420 9.644216 4.958227 2.574938 3.959487 1.554662 5.150112 0.000000 2.414011 7.782306 3.773907 10.612424 3.931574 2.560363 5.135172 1.517634 6.475327 0.000000 7.763286 2.416521 10.723561 3.717946 3.930759 5.134154 2.559338 6.474846 1.517589 7.693862 0.000000 1.416075 8.643905 4.222698 10.811816 4.690908 3.305443 5.754597 2.554430 7.129408 1.420854 8.264793 0.000000 8.633087 1.416249 10.941357 4.221743 4.694646 5.754817 3.299658 7.136353 2.557003 8.273819 1.424110 8.955305 0.000000 3.701906 8.245287 2.482588 11.628448 4.858802 3.514688 6.004004 2.560146 7.349362 1.414895 8.531904 2.426722 8.925087 0.000000 8.212403 3.702224 11.715355 2.405145 4.850159 5.997877 3.514855 7.337824 2.555319 8.519214 1.411440 8.902551 2.428589 9.484802 0.000000 4.227309 9.431584 1.411739 12.704032 6.164019 4.729608 7.217892 3.864831 8.629129 2.467597 9.742005 2.811848 10.098054 1.415445 10.649109 0.000000 9.395157 4.227232 12.789817 1.411835 6.154588 7.210049 4.726791 8.616839 3.859086 9.728522 2.462672 10.073464 2.811742 10.649430 1.413797 11.761398 0.000000 2.477403 9.783385 3.699538 11.960236 6.031568 4.575562 7.011492 3.859224 8.441975 2.469201 9.508805 1.413719 10.125579 2.810408 10.133275 2.431843 11.242231 0.000000 9.766053 2.475205 12.082175 3.753329 6.031208 7.007925 4.567982 8.444336 3.858725 9.513073 2.469527 10.120078 1.410716 10.151857 2.814102 11.262957 2.436836 11.235371 0.000000 3.759879 10.148181 2.404826 12.863932 6.670472 5.172353 7.666861 4.380322 9.123407 2.862856 10.192082 2.450604 10.657131 2.450871 10.951114 1.410499 12.041287 1.410335 11.773722 0.000000 10.120050 3.759925 12.967457 2.481930 6.665810 7.661264 5.167171 9.118713 4.377236 10.187637 2.859830 10.641574 2.449034 10.961314 2.451120 12.052335 1.412174 11.762796 1.414014 12.431707 0.000000 5.150313 4.265223 7.248970 7.692261 1.110726 2.183398 2.178789 2.800124 2.802187 4.222652 4.215194 5.225774 4.800017 4.922132 5.312292 6.303412 6.605312 6.542741 6.197631 7.010371 6.989787 0.000000 4.238533 5.157479 7.780290 7.111914 1.110509 2.177490 2.181939 2.800471 2.797411 4.207659 4.213831 4.781239 5.224129 5.315890 4.900269 6.606132 6.279219 6.181830 6.534489 6.980861 6.993399 1.778065 0.000000 2.711493 5.855527 6.158807 7.891538 2.181999 1.106720 2.819274 2.178294 4.258735 2.777470 5.271844 3.023472 5.993912 3.908478 5.919045 4.916458 7.074947 4.245587 7.137906 5.062647 7.625679 3.098540 2.525831 0.000000 3.988812 5.076997 5.469106 8.408549 2.184306 1.108722 2.807659 2.187201 4.259569 2.802136 5.265406 3.684980 5.617290 3.353825 6.256769 4.498647 7.355543 4.751623 6.817815 5.098635 7.609634 2.546008 3.096724 1.779866 0.000000 5.868840 2.694607 7.999490 6.123014 2.182909 2.821811 1.106746 4.262491 2.178817 5.281710 2.785182 6.007550 3.022332 5.931735 3.921838 7.092915 4.929244 7.157225 4.246184 7.645730 5.071064 2.528447 3.098107 3.171284 2.600420 0.000000 5.074002 3.962523 8.470324 5.379693 2.183218 2.805494 1.108538 4.256431 2.186185 5.258331 2.791750 5.610747 3.663379 6.250877 3.350058 7.349245 4.487127 6.812429 4.726751 7.602469 5.078508 3.096922 2.542848 2.595362 3.126602 1.780231 0.000000 3.881290 6.556322 5.035573 9.946393 2.804932 2.183581 4.241961 1.107678 5.266165 2.159720 6.646787 3.438797 7.197362 2.668769 7.648325 4.073508 8.939381 4.613873 8.553976 4.874933 9.349975 2.572202 3.135116 3.089900 2.531273 4.437760 4.783974 0.000000 2.565077 7.150871 5.805711 9.481049 2.777966 2.170149 4.222396 1.106659 5.235250 2.156042 6.621235 2.743413 7.466434 3.366936 7.342585 4.559754 8.678127 4.117267 8.782262 4.866150 9.332381 3.099298 2.543743 2.513031 3.087013 4.771221 4.427669 1.785430 0.000000 7.146997 2.577730 9.624824 5.731976 2.786222 4.229496 2.170715 5.246674 1.106945 6.635533 2.158082 7.472341 2.752270 7.370007 3.360908 8.707492 4.554542 8.793989 4.122085 9.353321 4.866534 2.554696 3.109970 4.774597 4.434467 2.508012 3.086761 5.126888 5.395575 0.000000 6.525610 3.885641 10.039753 4.918569 2.797089 4.235215 2.183093 5.255946 1.107030 6.634140 2.156872 7.174916 3.441310 7.647465 2.657924 8.937288 4.061992 8.534931 4.612782 9.338223 4.868400 3.125115 2.561355 4.430886 4.780918 3.089743 2.534995 5.441546 5.105031 1.786013 0.000000 4.577870 7.840773 2.742226 11.683551 4.787440 3.647443 5.936235 2.754571 7.182161 2.166974 8.380409 3.421313 8.663325 1.098960 9.450858 2.184429 10.615048 3.909360 9.917117 3.446029 10.834270 4.611330 5.353878 4.302494 3.336469 5.765308 6.366072 2.423674 3.664354 7.044871 7.561605 0.000000 7.823725 4.589951 11.778331 2.589050 4.802641 5.954274 3.675606 7.191202 2.774191 8.385450 2.177398 8.656776 3.429684 9.467691 1.094802 10.629459 2.163001 9.912570 3.908653 10.837543 3.431968 5.369205 4.612161 5.779499 6.394891 4.339238 3.366461 7.581750 7.037950 3.678425 2.437743 9.517904 0.000000 2.732755 10.528849 4.574102 12.264278 6.757271 5.346270 7.653889 4.736920 9.072101 3.462079 10.079917 2.183528 10.759690 3.908433 10.580897 3.425731 11.651869 1.098028 11.815325 2.171017 12.239021 7.372631 6.811053 4.836768 5.594953 7.861045 7.319495 5.577381 4.840161 9.519463 9.096461 5.007382 10.291959 0.000000 10.516126 2.731596 12.397758 4.650184 6.759242 7.651231 5.337309 9.078744 4.737458 10.089664 3.463252 10.759584 2.181521 10.605772 3.911979 11.679916 3.430930 11.821378 1.097879 12.257165 2.175273 6.832232 7.367915 7.840196 7.324731 4.833722 5.566376 9.121088 9.512455 4.847801 5.577924 10.304351 5.006509 12.438488 0.000000 4.661687 11.111590 2.604203 13.789781 7.741190 6.229517 8.689900 5.473576 10.167066 3.956094 11.194419 3.449861 11.624904 3.436953 11.934574 2.168071 12.986858 2.189571 12.702155 1.093371 13.354075 8.087383 8.059314 6.070631 6.102168 8.628710 8.585244 5.945098 5.941493 10.411413 10.396347 4.342255 11.828313 2.519523 13.154929 0.000000 11.088766 4.651031 13.887608 2.755622 7.739210 8.685867 6.226800 10.164238 5.474509 11.191097 3.957130 11.612223 3.442026 11.943562 3.450566 12.996420 2.188624 12.693287 2.180195 13.354138 1.097313 8.069462 8.075501 8.611252 8.591754 6.077568 6.086916 10.408845 10.394355 5.942521 5.946764 11.823192 4.341469 13.139843 2.501969 14.248438 0.000000 0.988736 9.341903 6.068162 10.416738 5.310889 4.213947 6.177458 3.816215 7.428127 3.251376 8.456945 1.989564 9.358191 4.412603 8.790302 4.684736 9.920991 2.528625 10.429192 3.930178 10.693957 6.097598 5.078512 3.504430 4.863495 6.665810 5.733666 4.855812 3.507042 7.992366 7.248732 5.373860 8.345280 2.360385 11.197184 4.664851 11.626813 0.000000 9.342937 0.988828 10.576131 6.091260 5.318247 6.177648 4.201678 7.443914 3.818739 8.477965 3.254655 9.370802 1.990187 8.826033 4.414783 9.961159 4.687397 10.448831 2.527943 10.725542 3.932859 5.107349 6.105004 6.648797 5.734606 3.485815 4.833456 7.281900 7.997715 3.520090 4.860856 8.367254 5.384368 11.212113 2.360480 11.652360 4.651773 10.148165 0.000000 6.077356 9.746572 0.988869 13.729720 7.074970 5.809886 8.089357 4.999054 9.409641 3.947608 10.499704 4.687103 10.640743 2.540375 11.574766 1.987981 12.652218 4.415794 11.800375 3.242679 12.764087 6.936000 7.676076 6.265841 5.331862 7.771847 8.427156 4.787437 5.836407 9.283953 9.858465 2.377096 11.696417 5.375170 12.067379 3.574441 13.690770 6.627059 10.134579 0.000000 10.853025 6.103443 14.530335 0.988913 8.003518 8.984424 6.597028 10.394105 5.787761 11.441840 4.444528 11.641177 4.696971 12.418112 3.244334 13.467284 1.988407 12.753893 3.943321 13.630000 2.542350 8.530363 8.034099 8.710842 9.159391 6.821319 6.192164 10.800338 10.390529 6.508453 5.835776 12.460245 3.560304 13.048994 4.669932 14.533582 2.395131 11.260398 6.423052 14.453209 0.000000 C17H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:5,6,7,8,9,20,21,18,19,14,15,10,11,16,17,12,13,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s2s11;s10;s11;s3s14;s4s15;s12;s13;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6905459 0.0807680 0.0763411 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= 13861 NPrTT= 70626 LenC2= 10749 LenP2D= 33539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.13D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 231 231 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.065029949273 -959.181698112510 -0.116668163237 -959.441205559986 -0.259507447477 -959.454280012018 -0.013074452032 -959.463973489466 -0.009693477447 -959.465032102709 -0.001058613243 -959.465081366139 -0.000049263430 -959.465087067239 -0.000005701100 -959.465180537710 -0.000093470471 -959.465180587287 -0.000000049577 -959.465180783879 -0.000000196592 -959.465180917813 -0.000000133934 -959.465180921782 -0.000000003969 -959.465180922001 -0.000000000219 -959.465180922088 -0.000000000087 -959.465180922041 0.000000000047 -959.465180922 16 9.547148973307e+02 -5.215839696558e+03 1.813660357569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129688. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.15D+02 7.62D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.40D+02 1.82D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.81D-01 4.35D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.60D-04 1.04D-03. 73 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.89D-08 9.38D-06. 8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.85D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.23D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.996 -21.622 209.592 -1.639 1.092 137.810 384.915 -60.707 440.829 -0.034 -0.341 248.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.200S 2018-04-18T16:08:36.000+02:00 -18.78847 -18.78679 -18.78637 -18.78509 -9.96053 -9.95919 -9.95862 -9.95700 -9.91154 -9.91136 -9.91124 -9.90971 -9.90839 -9.90427 -9.90179 -9.89849 -9.88877 -9.88729 -9.87969 -9.87948 -9.87890 -0.96399 -0.96244 -0.96244 -0.96109 -0.77510 -0.77417 -0.72319 -0.70808 -0.68340 -0.66861 -0.66538 -0.64631 -0.60551 -0.57396 -0.56508 -0.55958 -0.53750 -0.51807 -0.50582 -0.49439 -0.48745 -0.47778 -0.46903 -0.43822 -0.43011 -0.40714 -0.39771 -0.39119 -0.38484 -0.37945 -0.37665 -0.37258 -0.36499 -0.36065 -0.35225 -0.34470 -0.34102 -0.32980 -0.32802 -0.32461 -0.31428 -0.31090 -0.30612 -0.30104 -0.29987 -0.29203 -0.27809 -0.27574 -0.26965 -0.26602 -0.25491 -0.25232 -0.22101 -0.21623 -0.17570 -0.17355 -0.03761 -0.03553 -0.01303 -0.01142 0.02763 0.02789 0.04082 0.04423 0.08318 0.08645 0.09652 0.09999 0.10886 0.11163 0.11360 0.13060 0.13907 0.14307 0.14688 0.15163 0.15880 0.15918 0.16565 0.16914 0.17326 0.17690 0.18029 0.18340 0.18798 0.20059 0.20336 0.20871 0.20982 0.21947 0.23889 0.24077 0.25102 0.25354 0.26044 0.26313 0.26574 0.27003 0.27855 0.28502 0.29022 0.30167 0.30624 0.31160 0.31601 0.32937 0.33194 0.33756 0.34218 0.34404 0.35492 0.35920 0.36839 0.37072 0.37310 0.37676 0.37947 0.38109 0.38940 0.39852 0.40044 0.40488 0.41332 0.41524 0.42186 0.42483 0.43120 0.43741 0.44325 0.44984 0.45849 0.47776 0.48156 0.48840 0.49331 0.49985 0.51289 0.51402 0.52029 0.53105 0.54038 0.55241 0.56824 0.57401 0.58788 0.59651 0.62632 0.63469 0.63794 0.64530 0.65456 0.66546 0.69680 0.70032 0.70968 0.71713 0.72319 0.72611 0.73307 0.74073 0.75407 0.78509 0.78980 0.80573 0.83765 0.84809 0.86017 0.87088 0.89462 0.90535 0.91780 0.92608 0.95331 0.95716 0.96014 0.96251 0.97391 0.99488 1.00471 1.02164 1.03073 1.04116 1.05948 1.07965 1.08937 1.09731 1.10862 1.11855 1.13889 1.15288 1.15423 1.17000 1.17930 1.18167 1.22593 1.23415 1.29539 1.30715 1.35092 1.36852 1.41662 1.42947 1.46508 1.53363 1.68490 1.68835 1.76890 1.77077 22.29488 22.34179 22.51511 22.52452 22.55809 22.58080 22.58520 22.63288 22.66169 22.66437 22.68162 22.69442 22.69724 22.70415 22.70541 22.78402 22.78510 41.51110 41.51294 41.54117 41.54269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 H H -0.442176 -0.441909 -0.443847 -0.441982 -0.350796 -0.398888 -0.399543 -0.535337 -0.529733 0.461588 0.438974 0.089892 0.097809 -0.589588 -0.546206 0.293406 0.292554 -0.359866 -0.359056 -0.351925 -0.383758 0.189944 0.192350 0.233961 0.203729 0.231630 0.207352 0.198885 0.225552 0.222550 0.203894 0.229131 0.260560 0.214571 0.212543 0.250110 0.218253 0.352784 0.351497 0.350782 0.350310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.089392 -0.090413 -0.093065 -0.091672 0.031498 0.038801 0.039439 -0.110901 -0.103289 0.461588 0.438974 0.089892 0.097809 -0.360456 -0.285647 0.293406 0.292554 -0.145295 -0.146512 -0.101815 -0.165505 0.00000 8.18489557e-01 6.13265804e-01 -5.21686210e-01 2.51996166e+02 -2.16221397e+01 2.09591665e+02 -1.63925585e+00 1.09155611e+00 1.37810458e+02 -4.5723 -0.0005 -0.0003 0.0003 3.2356 4.8262 13.0698 15.8778 26.3474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9703 15.7775 26.3468 38.7872 70.7179 88.3505 114.1247 126.9271 132.6844 142.1700 144.2469 189.0614 257.4834 276.3408 284.2198 299.6134 314.0283 315.9469 317.4468 326.1640 331.9922 352.3280 356.3357 375.2239 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