Gaussian 09 GINC-KIMIK2080 CBGUSER 000289906 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31080.inp" -scrdir="/scratch/" chk=000289906.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289906 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 9 3 10 4 5 15 6 9 16 7 17 18 8 19 20 8 11 21 22 23 24 25 12 13 14 26 27 28 29 30 31 32 33 34 35 36 37 1.4138 1.4664 1.5044 1.5193 1.5631 1.5372 1.1153 1.5345 1.5344 1.1137 1.5417 1.1099 1.1062 1.5328 1.1052 1.1083 1.5466 1.5338 1.1193 1.1051 1.1068 1.0991 1.1003 1.5406 1.5383 1.5408 1.0951 1.095 1.0956 1.0956 1.095 1.0926 1.0972 1.0988 1.0916 1.0938 1.0945 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 11 6 6 6 7 7 22 1 1 1 4 4 24 2 2 2 12 12 13 7 7 7 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 3 10 10 4 5 15 5 15 15 6 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 11 21 11 21 21 7 22 23 22 23 23 4 24 25 24 25 25 12 13 14 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.9697 106.7687 109.5717 115.9642 106.3021 107.5471 111.3791 112.3849 110.0852 109.1146 112.1499 103.9233 108.7518 113.3885 108.6105 109.8801 112.6025 108.9812 109.4643 109.8067 110.7633 104.9265 110.2668 110.0045 110.4631 110.3622 109.6487 106.0147 112.0399 111.3716 107.0275 110.4241 107.8824 107.8851 111.7934 110.0282 109.4068 109.5391 110.301 105.587 107.017 107.2484 103.3461 113.4756 114.7516 110.1677 114.0531 106.598 106.1659 109.6864 110.0908 110.1244 111.443 111.7422 111.251 107.6072 107.3001 107.2647 110.9286 110.8956 112.4324 107.1591 107.9952 107.1981 111.0097 110.7671 111.8057 106.2693 108.3207 108.4643 112.4322 110.7421 110.9051 107.6777 107.416 107.4541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 2 2 2 1 1 1 10 10 10 1 1 1 3 3 3 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 8 8 8 21 21 21 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 10 4 24 25 4 5 15 4 5 15 12 13 14 12 13 14 6 9 16 6 9 16 6 9 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 24 25 1 24 25 1 24 25 8 11 21 8 11 21 8 11 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -23.1492 103.1797 15.5272 -106.5619 137.0351 21.1337 -99.4382 141.05 -101.2693 138.1588 18.647 -68.5182 52.6792 170.0795 52.3926 173.5899 -69.0097 -134.3982 -11.5454 105.4647 -17.0 105.8528 -137.1371 104.8486 -132.2986 -15.2885 174.4802 52.3843 -61.8497 57.8247 -64.2713 -178.5052 -64.5744 173.3297 59.0957 -41.9077 -163.8566 79.4496 -159.2374 78.8136 -37.8801 78.3116 -43.6373 -160.3311 -1.6307 116.4682 -115.6426 120.4043 -121.4969 6.3924 -117.8515 0.2474 128.1366 -35.4239 88.8188 -153.487 86.2044 -149.5528 -31.8587 -158.37 -34.1273 83.5669 65.0077 -173.0456 -57.4736 -173.2551 -51.3084 64.2636 -56.8329 65.1138 -179.3143 -24.1101 -146.3374 97.859 -148.8791 88.8936 -26.91 93.4434 -28.7839 -144.5875 -179.7015 -59.2699 60.5927 -54.552 65.8797 -174.2577 63.1238 -176.4446 -56.582 59.5175 178.4714 -61.5279 -59.95 59.0039 179.0046 178.7205 -62.3256 57.6751 58.0239 -59.7894 179.1101 -178.0341 64.1525 -56.9479 -56.7248 -174.5382 64.3614 69.9042 -169.5896 -50.3815 -54.0056 66.5006 -174.2913 -175.0733 -54.567 64.6411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8123 LenP2D= 27307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.34D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00180 0.00256 0.00277 0.00317 0.00361 0.00651 0.00691 0.00925 0.01729 0.02420 0.02999 0.03607 0.03772 0.03825 0.04373 0.04441 0.04553 0.04662 0.04772 0.04818 0.04984 0.05125 0.05233 0.05291 0.05425 0.05429 0.05433 0.05503 0.05554 0.05579 0.05612 0.05656 0.05748 0.05884 0.05953 0.06665 0.06762 0.07524 0.07872 0.08153 0.08319 0.09106 0.10048 0.10791 0.11364 0.11943 0.14062 0.14671 0.15606 0.15696 0.15792 0.15977 0.15999 0.16000 0.16002 0.16007 0.16016 0.16060 0.16161 0.16200 0.16376 0.16608 0.17419 0.19332 0.20756 0.21982 0.23515 0.24375 0.25759 0.27081 0.27558 0.27768 0.28413 0.28706 0.28932 0.29067 0.29410 0.29777 0.31623 0.31680 0.32056 0.32235 0.32657 0.32823 0.32967 0.33050 0.33107 0.33138 0.33362 0.33691 0.33816 0.33857 0.33954 0.34109 0.34192 0.34232 0.34243 0.34284 0.34339 0.34464 0.34555 0.34645 0.35206 0.37687 RFO step: Lambda=-2.52743272D-08. 1 2 3 0.00177697 0.00000152 0.00000000 0.00000119 0.00000048 0.00000048 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.84440 2.83252 2.83716 2.87906 2.98910 2.91708 2.08853 2.92805 2.92283 2.09225 2.94526 2.09020 2.08959 2.91790 2.09250 2.09452 2.95508 2.92372 2.09611 2.09100 2.09836 2.09239 2.08735 2.94076 2.92302 2.93340 2.09104 2.09305 2.08982 2.08567 2.08982 2.08973 2.08627 2.08288 2.08924 2.08902 2.08812 2.08613 1.89007 1.81580 1.93715 2.05409 1.88043 1.91202 1.89680 1.94490 1.91893 1.90998 1.95153 1.81660 1.89980 1.98845 1.88734 1.91830 1.97443 1.87945 1.89807 1.93268 1.92011 1.85467 1.92008 1.91399 1.91772 1.93521 1.91384 1.86221 1.93984 1.95374 1.86728 1.93600 1.88375 1.87950 1.94399 1.93525 1.89563 1.92085 1.91062 1.85508 1.86052 1.92258 1.83551 1.96141 1.96905 1.90981 2.01413 1.85910 1.84586 1.91841 1.91986 1.90236 1.94045 1.93615 1.94437 1.87563 1.88318 1.88124 1.93931 1.91693 1.95021 1.87815 1.90024 1.87652 1.92188 1.92759 1.92354 1.88415 1.90132 1.90469 1.96407 1.91069 1.91901 1.87842 1.89432 1.89577 -0.54887 1.67671 0.42499 -1.70754 2.51949 0.45430 -1.66424 2.53289 -1.69673 2.46791 0.38186 -1.15541 0.97891 3.00141 0.93295 3.06727 -1.19341 -2.35767 -0.20348 1.84154 -0.25974 1.89445 -2.34372 1.86111 -2.26789 -0.22287 3.10313 0.96160 -1.04119 1.02392 -1.11761 -3.12040 -1.10213 3.03953 1.03674 -0.78099 -2.91386 1.32771 -2.83471 1.31561 -0.72602 1.31032 -0.82255 -2.86418 -0.13094 1.97690 -2.13697 1.99901 -2.17633 -0.00701 -2.16308 -0.05525 2.11408 -0.66888 1.50674 -2.72139 1.44278 -2.66478 -0.60973 -2.79543 -0.61981 1.43524 1.14999 -2.98772 -0.95550 -3.01294 -0.86746 1.16476 -0.96104 1.18444 -3.06653 -0.39100 -2.54470 1.70566 -2.57659 1.55289 -0.47993 1.65148 -0.50222 -2.53504 -3.10680 -1.02065 1.07518 -0.92905 1.15710 -3.03025 1.12865 -3.06839 -0.97255 1.17608 -3.03106 -0.95016 -0.92622 1.14983 -3.05246 -3.02100 -0.94495 1.13595 1.00648 -1.07281 3.10449 -3.08308 1.12081 -0.98507 -0.97771 -3.05700 1.12030 1.27289 -2.92232 -0.84098 -0.91299 1.17499 -3.02686 -3.01747 -0.92949 1.15185 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00012 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00008 0.00004 0.00005 -0.00035 0.00000 0.00004 0.00004 0.00006 -0.00003 -0.00011 0.00003 0.00011 0.00000 -0.00010 -0.00006 0.00003 -0.00005 0.00010 0.00008 -0.00007 -0.00002 -0.00002 0.00007 -0.00006 -0.00004 -0.00006 0.00009 -0.00001 0.00006 0.00005 -0.00001 -0.00006 0.00005 -0.00009 0.00013 -0.00003 -0.00004 0.00000 -0.00007 0.00000 -0.00012 -0.00015 -0.00016 0.00015 0.00013 0.00011 -0.00002 0.00003 -0.00024 0.00006 0.00011 0.00006 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00011 -0.00002 0.00008 -0.00006 -0.00005 -0.00007 -0.00006 0.00013 -0.00006 -0.00003 0.00002 0.00000 0.00001 0.00014 0.00000 -0.00005 -0.00014 0.00006 -0.00013 -0.00050 0.00068 0.00066 0.00070 -0.00046 -0.00056 -0.00048 -0.00033 -0.00043 -0.00034 -0.00139 -0.00131 -0.00134 -0.00155 -0.00147 -0.00150 0.00091 0.00087 0.00097 0.00100 0.00096 0.00106 0.00088 0.00084 0.00094 -0.00018 -0.00012 -0.00019 -0.00024 -0.00018 -0.00025 -0.00017 -0.00011 -0.00018 -0.00070 -0.00063 -0.00056 -0.00079 -0.00072 -0.00065 -0.00072 -0.00064 -0.00058 -0.00091 -0.00109 -0.00072 -0.00086 -0.00104 -0.00067 -0.00099 -0.00117 -0.00080 -0.00104 -0.00104 -0.00113 -0.00100 -0.00100 -0.00109 -0.00109 -0.00109 -0.00118 -0.00065 -0.00057 -0.00061 -0.00072 -0.00064 -0.00068 -0.00071 -0.00063 -0.00067 0.00138 0.00133 0.00136 0.00132 0.00126 0.00130 0.00144 0.00138 0.00142 -0.00032 -0.00036 -0.00029 -0.00025 -0.00029 -0.00022 -0.00027 -0.00032 -0.00025 -0.00014 -0.00016 -0.00021 -0.00021 -0.00023 -0.00028 -0.00039 -0.00041 -0.00046 -0.00105 -0.00106 -0.00110 -0.00102 -0.00103 -0.00107 -0.00081 -0.00082 -0.00086 -0.00182 -0.00179 -0.00164 -0.00171 -0.00168 -0.00153 -0.00188 -0.00186 -0.00170 2.84435 2.83275 2.83731 2.87940 2.98909 2.91698 2.08856 2.92804 2.92272 2.09227 2.94528 2.09020 2.08958 2.91790 2.09249 2.09449 2.95513 2.92375 2.09613 2.09099 2.09833 2.09234 2.08731 2.94064 2.92301 2.93338 2.09102 2.09301 2.08978 2.08565 2.08981 2.08969 2.08623 2.08287 2.08920 2.08901 2.08812 2.08610 1.88999 1.81585 1.93720 2.05374 1.88043 1.91206 1.89684 1.94496 1.91891 1.90987 1.95156 1.81671 1.89980 1.98834 1.88728 1.91833 1.97438 1.87955 1.89815 1.93261 1.92008 1.85465 1.92015 1.91394 1.91769 1.93514 1.91393 1.86220 1.93990 1.95379 1.86727 1.93594 1.88380 1.87941 1.94412 1.93522 1.89559 1.92086 1.91055 1.85508 1.86040 1.92242 1.83535 1.96156 1.96918 1.90991 2.01411 1.85912 1.84562 1.91847 1.91997 1.90242 1.94042 1.93618 1.94438 1.87560 1.88317 1.88127 1.93942 1.91691 1.95029 1.87809 1.90019 1.87645 1.92182 1.92771 1.92348 1.88413 1.90134 1.90469 1.96408 1.91083 1.91900 1.87837 1.89418 1.89583 -0.54899 1.67621 0.42567 -1.70688 2.52019 0.45384 -1.66480 2.53242 -1.69706 2.46748 0.38152 -1.15680 0.97761 3.00007 0.93139 3.06580 -1.19492 -2.35676 -0.20261 1.84251 -0.25874 1.89540 -2.34266 1.86199 -2.26705 -0.22193 3.10295 0.96148 -1.04138 1.02367 -1.11779 -3.12065 -1.10230 3.03942 1.03656 -0.78169 -2.91448 1.32714 -2.83550 1.31489 -0.72667 1.30960 -0.82320 -2.86476 -0.13185 1.97581 -2.13768 1.99815 -2.17737 -0.00768 -2.16407 -0.05641 2.11328 -0.66992 1.50571 -2.72252 1.44178 -2.66579 -0.61083 -2.79652 -0.62089 1.43407 1.14934 -2.98829 -0.95611 -3.01366 -0.86811 1.16407 -0.96175 1.18381 -3.06720 -0.38962 -2.54338 1.70703 -2.57527 1.55416 -0.47862 1.65292 -0.50084 -2.53362 -3.10712 -1.02101 1.07489 -0.92929 1.15681 -3.03047 1.12838 -3.06870 -0.97280 1.17594 -3.03122 -0.95038 -0.92643 1.14960 -3.05274 -3.02138 -0.94536 1.13549 1.00543 -1.07387 3.10339 -3.08410 1.11979 -0.98614 -0.97852 -3.05782 1.11944 1.27107 -2.92411 -0.84262 -0.91470 1.17331 -3.02839 -3.01935 -0.93135 1.15014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.008733 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.022685e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 9 3 10 4 5 15 6 9 16 7 17 18 8 19 20 8 11 21 22 23 24 25 12 13 14 26 27 28 29 30 31 32 33 34 35 36 37 1.5052 1.4989 1.5014 1.5235 1.5818 1.5437 1.1052 1.5495 1.5467 1.1072 1.5586 1.1061 1.1058 1.5441 1.1073 1.1084 1.5638 1.5472 1.1092 1.1065 1.1104 1.1072 1.1046 1.5562 1.5468 1.5523 1.1065 1.1076 1.1059 1.1037 1.1059 1.1058 1.104 1.1022 1.1056 1.1055 1.105 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 11 6 6 6 7 7 22 1 1 1 4 4 24 2 2 2 12 12 13 7 7 7 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 3 10 10 4 5 15 5 15 15 6 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 11 21 11 21 21 7 22 23 22 23 23 4 24 25 24 25 25 12 13 14 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.2929 104.0378 110.9906 117.6909 107.7408 109.5506 108.6786 111.4347 109.9468 109.4337 111.8144 104.0835 108.8503 113.9296 108.1366 109.9104 113.1267 107.6845 108.7514 110.7346 110.014 106.2647 110.0127 109.6638 109.8775 110.8791 109.6548 106.6967 111.1446 111.9409 106.9872 110.9246 107.9307 107.6874 111.3826 110.8818 108.6117 110.0568 109.4706 106.288 106.5998 110.1555 105.1669 112.3805 112.8182 109.4239 115.401 106.5185 105.7601 109.9169 109.9999 108.9975 111.1799 110.9334 111.4043 107.4656 107.898 107.7872 111.1143 109.832 111.7387 107.6101 108.8757 107.5169 110.1154 110.4427 110.2106 107.9541 108.9375 109.1306 112.533 109.4747 109.951 107.6258 108.5368 108.6198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 2 2 2 1 1 1 10 10 10 1 1 1 3 3 3 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 8 8 8 21 21 21 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 10 4 24 25 4 5 15 4 5 15 12 13 14 12 13 14 6 9 16 6 9 16 6 9 16 7 17 18 7 17 18 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 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AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505191 0.000000 2.369808 1.501362 0.000000 2.442053 2.490645 1.581762 0.000000 3.213034 2.487583 1.543655 2.582523 0.000000 3.540675 3.723677 2.593122 1.549457 2.747013 0.000000 4.506869 3.895498 2.588800 3.082411 1.558563 2.567143 0.000000 4.599952 4.314892 2.888065 2.534280 2.575418 1.544085 1.563759 0.000000 1.498907 2.434875 2.466754 1.546694 3.471031 2.595615 4.337309 3.915689 0.000000 2.495932 1.523532 2.588655 3.441418 3.799196 4.891564 5.091210 5.430452 3.291537 0.000000 5.602937 4.659955 3.367167 4.127333 2.573880 3.852792 1.547168 2.562655 5.507845 5.552541 0.000000 3.132224 2.603240 3.140487 3.403592 4.629073 4.946656 5.641975 5.581467 3.278758 1.556185 6.061557 0.000000 2.848006 2.460446 3.870332 4.597732 4.878418 6.004171 6.319033 6.720608 3.979083 1.546795 6.895733 2.540526 0.000000 3.812648 2.452638 3.085459 4.332529 3.982637 5.638606 5.150860 5.775147 4.596985 1.552286 5.192471 2.546310 2.522972 0.000000 3.266078 2.130347 1.105203 2.217253 2.177063 3.229285 2.856443 3.155589 3.283916 2.620156 3.114822 2.949317 4.108507 2.677970 0.000000 3.216873 3.112805 2.204419 1.107170 3.396020 2.166717 3.663895 2.879994 2.187336 3.639498 4.412063 3.147062 4.916671 4.448599 2.328133 0.000000 2.917393 2.660867 2.154912 2.821341 1.106088 2.800900 2.207536 3.022157 3.297263 4.150726 3.487068 5.066733 4.957176 4.592143 3.071272 3.837934 0.000000 3.740859 2.714515 2.168640 3.533149 1.105764 3.845984 2.198068 3.508989 4.310524 3.825645 2.652809 4.894180 4.814028 3.637264 2.492017 4.253753 1.769534 0.000000 4.211222 4.590102 3.539281 2.186689 3.850959 1.107301 3.531730 2.197505 2.973431 5.623139 4.704360 5.419519 6.706136 6.474392 4.069227 2.416492 3.868952 4.946156 0.000000 3.420801 3.838981 2.970989 2.190242 2.750709 1.108373 2.766642 2.182653 2.720740 5.194768 4.259904 5.487026 6.105569 6.009548 3.839064 3.075765 2.371244 3.826166 1.777590 0.000000 5.063693 4.615314 3.476381 3.885762 2.160933 3.085075 1.109214 2.178007 4.963768 5.933981 2.160299 6.602743 7.029363 6.016965 3.895336 4.590743 2.359724 2.649416 3.983843 2.930935 0.000000 5.525698 5.359296 3.968291 3.501136 3.459765 2.196943 2.203755 1.106511 4.767981 6.523556 3.056792 6.657368 7.781100 6.864332 4.250697 3.814564 3.741047 4.342609 2.489806 2.585952 2.343318 0.000000 5.002149 4.549492 3.065245 2.712411 3.138272 2.170622 2.199068 1.110402 4.230262 5.404340 2.585110 5.325825 6.821375 5.632065 2.961611 2.622732 3.822005 3.946331 2.564390 3.089702 3.033573 1.773855 0.000000 2.148591 3.010617 3.190699 2.218645 4.421369 3.383489 5.244439 4.683701 1.107243 3.380754 6.286035 2.909976 3.970014 4.791033 3.764141 2.346086 4.362502 5.203067 3.507045 3.684617 5.959405 5.536749 4.795192 0.000000 2.081625 3.280919 3.261224 2.222038 3.902710 2.633821 4.637199 4.118756 1.104577 4.292452 5.984924 4.358297 4.797818 5.597050 4.190310 2.957778 3.455849 4.818173 2.835340 2.405712 5.054692 4.776498 4.630863 1.805416 0.000000 6.520134 5.672946 4.299800 4.798955 3.540260 4.263121 2.203456 2.769655 6.251822 6.559705 1.106532 6.932577 7.940556 6.217507 4.026049 4.973384 4.352220 3.721663 4.938966 4.717941 2.542586 2.894529 2.676011 7.002392 6.649391 0.000000 5.468083 4.381716 3.107273 3.930758 2.823697 4.005526 2.201134 2.871521 5.347749 5.007478 1.107593 5.359842 6.445304 4.535163 2.512677 3.987483 3.887730 2.867012 4.803635 4.617383 3.092810 3.575523 2.510033 5.974169 5.998955 1.785177 0.000000 5.987563 4.933022 3.867949 4.892599 2.854992 4.711507 2.205798 3.532554 6.142422 5.802934 1.105883 6.533664 7.032325 5.242743 3.642324 5.281875 3.689524 2.509574 5.646110 4.949860 2.486995 3.981491 3.673948 6.969549 6.620519 1.788723 1.788321 0.000000 2.906959 2.943176 3.560848 3.405410 5.051109 4.919471 6.069126 5.823905 2.855720 2.208453 6.703048 1.103690 2.743987 3.513299 3.638033 3.181474 5.298127 5.473385 5.239650 5.385902 6.966603 6.845712 5.657229 2.194696 3.834906 7.539450 6.095661 7.245817 0.000000 4.139122 3.536085 4.127714 4.477987 5.573282 6.009681 6.570909 6.556008 4.359091 2.193722 6.821641 1.105887 2.829117 2.737697 3.766355 4.116237 6.068763 5.708388 6.453559 6.583804 7.559472 7.635193 6.202178 3.887197 5.422714 7.684249 6.019542 7.235702 1.783156 0.000000 3.499391 2.857546 2.822615 2.946159 4.333985 4.404057 5.081608 4.870932 3.283081 2.217958 5.390005 1.105839 3.515583 2.855484 2.390867 2.420092 4.932336 4.700666 4.821314 5.124989 6.114669 5.927172 4.454941 2.989297 4.373372 6.162316 4.615015 5.985409 1.797420 1.783828 0.000000 3.159441 2.675151 4.128812 5.076123 4.817905 6.344514 6.337957 6.964785 4.515165 2.187688 6.902824 3.504075 1.104006 2.727940 4.447571 5.561698 4.802031 4.565477 7.157547 6.303192 6.927236 7.994665 7.180770 4.724423 5.219235 7.988564 6.568447 6.877204 3.784781 3.812669 4.371123 0.000000 2.470263 2.711453 4.116043 4.505280 5.148150 5.866677 6.575664 6.808099 3.544533 2.190521 7.356443 2.820239 1.102211 3.490152 4.556052 4.878817 5.041647 5.274224 6.459415 5.879247 7.229552 7.821205 6.989746 3.434860 4.218214 8.366560 6.981292 7.584626 2.574771 3.257763 3.808405 1.784347 0.000000 3.878341 3.437641 4.741149 5.445238 5.828951 6.917191 7.218866 7.591492 4.864903 2.190083 7.657101 2.754057 1.105579 2.798069 4.788728 5.596279 6.002222 5.704192 7.566737 7.108232 7.989153 8.674056 7.576749 4.670788 5.729483 8.690682 7.094076 7.782441 3.011934 2.591190 3.800980 1.798157 1.798857 0.000000 4.254738 2.832735 2.897457 4.130032 3.779694 5.332894 4.667527 5.237649 4.746349 2.224146 4.475765 2.765160 3.506135 1.105461 2.133068 4.084311 4.603843 3.483748 6.142913 5.858270 5.623380 6.308378 4.935404 4.960900 5.771159 5.428688 3.675715 4.608949 3.821628 2.990495 2.630509 3.786400 4.372664 3.780729 0.000000 4.634651 3.415678 4.142456 5.276922 5.087361 6.650332 6.228738 6.811002 5.426238 2.185013 6.173009 2.840037 2.697789 1.104985 3.669660 5.271963 5.679646 4.705450 7.427743 7.054103 7.108129 7.904851 6.587331 5.451779 6.451171 7.167981 5.437499 6.190173 3.804709 2.584224 3.301876 2.965531 3.743346 2.515143 1.784036 0.000000 3.978406 2.585806 3.282828 4.724159 3.767490 5.867511 5.027802 5.915355 4.979696 2.190363 5.065550 3.505379 2.810347 1.103933 3.062773 5.051925 4.290446 3.165712 6.813553 6.076224 5.749268 6.959302 5.928954 5.365833 5.866697 6.142503 4.584727 4.903440 4.364887 3.784330 3.825477 2.561763 3.788320 3.236574 1.793501 1.794049 0.000000 1.1215492 0.4790443 0.3985607 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8115 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.47D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.806728519259 -599.917461724765 -0.110733205506 -600.161719004334 -0.244257279569 -600.162833321523 -0.001114317189 -600.166951049288 -0.004117727765 -600.167084736360 -0.000133687073 -600.167097885370 -0.000013149010 -600.167098988917 -0.000001103547 -600.166897133800 0.000201855117 -600.166897642366 -0.000000508566 -600.166897632116 0.000000010250 -600.166897660749 -0.000000028633 -600.166897661273 -0.000000000524 -600.166897661415 -0.000000000143 -600.166897661415 0.000000000000 -600.166897661437 -0.000000000022 -600.166897661 16 5.975556886827e+02 -3.452113367468e+03 1.226339913350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 402653184 MDV= 251296405 LenX= 251296405 LenY= 251261368 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62536833e-01 1.71339057e-02 8.79950866e-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 8 7 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 1 1 1 -0.007438914 0.028695292 -0.026471198 -0.002764890 -0.042592634 0.015496260 -0.000936716 -0.007083555 -0.005209806 -0.000209212 0.003490325 0.008515761 0.000515121 0.003355944 -0.005950683 0.004538740 0.004819561 -0.000565053 0.008206812 -0.003866821 -0.007200109 0.006928505 0.004087727 0.001448907 -0.003186147 0.009040854 0.002549224 -0.001076931 -0.004876266 -0.000742995 0.002518048 -0.002293952 -0.003085026 -0.001526241 0.004047101 0.001000605 0.000938514 0.003659514 -0.005412735 -0.001225334 -0.001153166 -0.004043469 -0.003009048 0.004115179 -0.006051485 0.000775164 -0.000008960 -0.004253855 -0.002318334 0.000803956 0.002881994 -0.000183180 -0.000095377 0.001960282 -0.000161075 0.001475143 0.000698937 -0.000738803 -0.001103369 -0.000584388 -0.002864965 -0.000991981 0.004831427 0.001538562 0.000075723 0.000344898 -0.001926875 -0.000925354 0.001682998 0.001590861 0.005718040 0.006102665 0.005192796 0.004276900 0.003215547 0.006841422 0.000196675 0.003269001 -0.005094048 -0.000040438 0.006289202 -0.000730202 -0.005226064 -0.004582626 -0.001428204 0.005911510 -0.000717648 -0.005818206 -0.002986611 0.002635002 0.007303179 -0.002954106 0.004362657 0.001553914 -0.003688885 -0.003809568 0.000336790 0.002658228 0.001340075 -0.006097600 -0.003833088 0.005857633 0.005449302 -0.001731448 0.005308386 -0.006088098 -0.001336933 0.003790164 0.000595291 0.000361338 -0.004900982 0.042592634 0.006846532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.176195719902 -600.176228658946 -0.000032939044 -600.176227818655 0.000000840290 -600.176087374388 0.000140444268 -600.176087767082 -0.000000392695 -600.176087749004 0.000000018078 -600.176087826818 -0.000000077814 -600.176087830027 -0.000000003209 -600.176087830183 -0.000000000155 -600.176087830225 -0.000000000042 -600.176087830206 0.000000000019 -600.176087830 11 5.969736534678e+02 -3.431289106660e+03 1.216327129484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 402653184 MDV= 251296405 LenX= 251296405 LenY= 251261368 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00648 -0.00148 -0.00816 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13265 0.85902 0.96961 0.93797 1.29038 0.86332 1.16968 0.43200 0.19206 0.38744 1.15989 0.83018 0.87186 0.86607 0.90996 0.79763 1.13756 0.05328 0.15254 0.28734 1.17440 0.81398 0.73240 0.58964 0.80168 0.89232 0.88724 0.00602 0.12355 0.13408 1.17436 0.81403 0.72754 0.57102 0.86929 0.83328 0.90859 0.02246 0.00846 0.17185 1.17430 0.81409 0.72340 0.65587 0.85292 0.92319 0.88253 0.05550 0.23688 0.16375 1.17430 0.81417 0.72302 0.65084 0.85221 0.88772 0.91601 0.10142 0.15924 0.18710 1.17436 0.81417 0.72356 0.55381 0.87246 0.84862 0.87955 0.06869 -0.00413 0.06821 1.17431 0.81421 0.72285 0.63722 0.89957 0.86329 0.88914 0.17731 0.09637 0.19000 1.17445 0.81408 0.74671 0.64471 0.86194 0.86591 0.84979 0.16235 0.12173 0.15160 1.17450 0.81397 0.74276 0.45036 0.81232 0.85867 0.84178 -0.00101 0.00183 0.01262 1.17427 0.81431 0.72600 0.70121 0.91318 0.88093 0.90471 0.24530 0.17056 0.22681 1.17426 0.81425 0.72505 0.70182 0.91564 0.91466 0.87587 0.22303 0.21120 0.16790 1.17425 0.81423 0.72564 0.69861 0.86788 0.93562 0.90431 0.15791 0.24646 0.18570 1.17427 0.81425 0.72596 0.69712 0.91834 0.85723 0.92815 0.21800 0.13402 0.24571 0.52037 0.24358 0.51899 0.24216 0.51380 0.25467 0.51341 0.27270 0.51464 0.27911 0.51400 0.28335 0.51901 0.26888 0.51564 0.27947 0.51462 0.28612 0.51826 0.28945 0.51519 0.26047 0.51149 0.27062 0.51181 0.27855 0.51167 0.27205 0.51238 0.26323 0.50940 0.27437 0.51349 0.27528 0.50958 0.26353 0.50862 0.24764 0.51093 0.30023 0.51328 0.28280 0.50985 0.27607 0.50831 0.25261 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 O N 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 H H H -0.234133 -0.066304 -0.155320 -0.100887 -0.482419 -0.466018 0.000703 -0.464270 -0.393265 0.292196 -0.757280 -0.723691 -0.710608 -0.713040 0.236056 0.238852 0.231537 0.213888 0.206254 0.202648 0.212112 0.204888 0.199261 0.192290 0.224341 0.217893 0.209639 0.216277 0.224385 0.216231 0.211230 0.226890 0.243746 0.188839 0.203923 0.214083 0.239075 0.00000 5.09492316e-01 -5.57501283e-02 9.55002144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2950 -0.1417 2.4274 2.7549 -86.5591 -86.3589 -91.4041 2.7455 -4.2764 1.5785 1.5483 1.7485 -3.2968 2.7455 -4.2764 1.5785 -8.9193 35.5577 6.1513 -2.9274 4.7663 4.0791 3.3028 5.6413 0.9531 -1.7365 -2718.3924 -1051.8256 -460.3160 33.2455 1.2594 14.4173 5.8111 23.1550 -0.5379 -639.1585 -538.2414 -250.4487 -0.2425 0.7692 11.4327 0 -600.1760878 4.517E-9 1.533E-5 1.1511166,1.2999463,-2.4510629,2.0412491,-3.1793805,1.1735848 C01 [X(C12H23N1O1)] 0.5094923 -0.0557501 0.9550021 @ -0.000030286 -0.000016658 -0.000038187 0.000023391 0.000006151 -0.000033772 0.000006672 0.000009204 0.000010852 -0.000027512 0.000005165 -0.000037765 -0.000021423 -0.000009452 0.000012426 -0.000002260 -0.000015160 0.000000684 -0.000006380 0.000005132 0.000017144 -0.000005451 -0.000004826 -0.000001456 0.000062094 0.000018763 0.000062070 -0.000045626 0.000010575 0.000042790 -0.000001764 -0.000000865 0.000012238 0.000010818 -0.000015265 -0.000038623 0.000004499 -0.000000700 0.000011764 -0.000012570 -0.000000732 -0.000003349 0.000011944 -0.000007298 0.000005773 0.000001655 0.000000424 0.000006377 0.000005517 -0.000007011 -0.000004318 0.000001484 0.000002306 -0.000001499 0.000000449 0.000000267 -0.000003923 0.000003564 0.000001087 0.000002463 0.000009232 -0.000009819 0.000002918 0.000001997 -0.000004568 0.000000106 0.000006575 0.000002467 -0.000003664 -0.000006734 -0.000005314 -0.000020043 -0.000009989 -0.000009365 -0.000009765 -0.000007867 -0.000004522 0.000003656 0.000005833 -0.000001450 -0.000002319 0.000000113 0.000000893 0.000012953 0.000004918 0.000010098 0.000010276 0.000004831 0.000011868 -0.000004130 -0.000011091 0.000014641 -0.000001740 0.000002537 0.000009348 0.000001970 -0.000005703 0.000000793 -0.000011798 0.000016069 0.000006471 -0.000010539 0.000001099 -0.000000591 -0.000007039 0.000007382 0.000000158 0.000005901 0.000001988 -0.000002216 0.000011566 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000289906 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31792.inp" -scrdir="/scratch/" chk=000289906-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 000289906 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000203 0.000038 0.057866 0.017389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.769775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.8122192897 186 428 186 55 55 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 37 37 37 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 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505191 0.000000 2.369808 1.501363 0.000000 2.442053 2.490646 1.581763 0.000000 3.213034 2.487584 1.543655 2.582524 0.000000 3.540675 3.723678 2.593123 1.549457 2.747013 0.000000 4.506868 3.895498 2.588799 3.082411 1.558562 2.567142 0.000000 4.599951 4.314892 2.888065 2.534280 2.575418 1.544085 1.563759 0.000000 1.498908 2.434875 2.466755 1.546694 3.471031 2.595615 4.337308 3.915688 0.000000 2.495932 1.523532 2.588655 3.441419 3.799197 4.891564 5.091210 5.430452 3.291537 0.000000 5.602937 4.659956 3.367167 4.127334 2.573880 3.852792 1.547169 2.562655 5.507845 5.552542 0.000000 3.132223 2.603240 3.140487 3.403592 4.629073 4.946656 5.641975 5.581466 3.278758 1.556185 6.061556 0.000000 2.848007 2.460447 3.870333 4.597733 4.878419 6.004172 6.319033 6.720608 3.979084 1.546795 6.895734 2.540527 0.000000 3.812648 2.452638 3.085459 4.332529 3.982637 5.638606 5.150860 5.775146 4.596985 1.552286 5.192472 2.546310 2.522972 0.000000 3.266078 2.130347 1.105203 2.217254 2.177063 3.229285 2.856443 3.155589 3.283916 2.620156 3.114822 2.949316 4.108507 2.677970 0.000000 3.216873 3.112805 2.204420 1.107170 3.396020 2.166718 3.663895 2.879994 2.187336 3.639498 4.412063 3.147061 4.916671 4.448599 2.328133 0.000000 2.917392 2.660867 2.154911 2.821341 1.106088 2.800900 2.207535 3.022157 3.297263 4.150726 3.487068 5.066733 4.957177 4.592143 3.071272 3.837934 0.000000 3.740859 2.714516 2.168640 3.533149 1.105763 3.845984 2.198067 3.508989 4.310524 3.825646 2.652808 4.894180 4.814029 3.637264 2.492017 4.253753 1.769534 0.000000 4.211221 4.590102 3.539281 2.186688 3.850959 1.107300 3.531730 2.197504 2.973429 5.623139 4.704361 5.419518 6.706136 6.474391 4.069227 2.416492 3.868952 4.946156 0.000000 3.420801 3.838981 2.970990 2.190242 2.750709 1.108373 2.766642 2.182652 2.720740 5.194769 4.259904 5.487026 6.105570 6.009548 3.839063 3.075765 2.371245 3.826166 1.777589 0.000000 5.063693 4.615315 3.476382 3.885762 2.160933 3.085075 1.109214 2.178007 4.963768 5.933981 2.160299 6.602743 7.029363 6.016965 3.895336 4.590744 2.359725 2.649416 3.983843 2.930935 0.000000 5.525698 5.359296 3.968291 3.501136 3.459765 2.196943 2.203755 1.106512 4.767981 6.523557 3.056792 6.657368 7.781101 6.864332 4.250698 3.814565 3.741046 4.342609 2.489806 2.585952 2.343318 0.000000 5.002148 4.549493 3.065245 2.712411 3.138272 2.170622 2.199068 1.110402 4.230262 5.404340 2.585109 5.325824 6.821375 5.632065 2.961611 2.622731 3.822005 3.946330 2.564390 3.089702 3.033573 1.773856 0.000000 2.148590 3.010616 3.190699 2.218645 4.421369 3.383489 5.244438 4.683701 1.107242 3.380754 6.286035 2.909975 3.970014 4.791033 3.764141 2.346085 4.362502 5.203067 3.507045 3.684617 5.959405 5.536749 4.795192 0.000000 2.081624 3.280918 3.261224 2.222037 3.902710 2.633820 4.637198 4.118755 1.104577 4.292452 5.984924 4.358296 4.797818 5.597050 4.190309 2.957777 3.455849 4.818173 2.835339 2.405712 5.054692 4.776498 4.630863 1.805416 0.000000 6.520134 5.672946 4.299799 4.798955 3.540259 4.263121 2.203457 2.769655 6.251822 6.559705 1.106532 6.932576 7.940556 6.217507 4.026049 4.973384 4.352220 3.721662 4.938967 4.717941 2.542586 2.894530 2.676011 7.002392 6.649390 0.000000 5.468083 4.381717 3.107273 3.930759 2.823697 4.005527 2.201135 2.871522 5.347749 5.007478 1.107593 5.359842 6.445304 4.535163 2.512677 3.987483 3.887730 2.867011 4.803635 4.617384 3.092810 3.575524 2.510033 5.974169 5.998954 1.785177 0.000000 5.987563 4.933023 3.867949 4.892600 2.854992 4.711507 2.205799 3.532555 6.142422 5.802934 1.105884 6.533664 7.032325 5.242743 3.642324 5.281875 3.689524 2.509574 5.646110 4.949860 2.486996 3.981492 3.673948 6.969549 6.620519 1.788723 1.788321 0.000000 2.906959 2.943176 3.560849 3.405411 5.051110 4.919472 6.069126 5.823905 2.855721 2.208453 6.703048 1.103689 2.743988 3.513298 3.638032 3.181474 5.298127 5.473385 5.239650 5.385903 6.966603 6.845713 5.657229 2.194697 3.834906 7.539451 6.095661 7.245817 0.000000 4.139122 3.536084 4.127714 4.477987 5.573282 6.009682 6.570908 6.556008 4.359091 2.193722 6.821641 1.105888 2.829117 2.737696 3.766355 4.116237 6.068763 5.708388 6.453559 6.583804 7.559472 7.635194 6.202177 3.887197 5.422714 7.684249 6.019542 7.235702 1.783156 0.000000 3.499391 2.857546 2.822615 2.946159 4.333986 4.404057 5.081608 4.870932 3.283081 2.217958 5.390006 1.105838 3.515583 2.855483 2.390867 2.420092 4.932336 4.700666 4.821315 5.124989 6.114669 5.927172 4.454941 2.989296 4.373372 6.162317 4.615015 5.985409 1.797419 1.783828 0.000000 3.159442 2.675150 4.128812 5.076123 4.817905 6.344515 6.337956 6.964784 4.515166 2.187688 6.902824 3.504075 1.104005 2.727939 4.447571 5.561697 4.802031 4.565477 7.157546 6.303192 6.927236 7.994665 7.180769 4.724422 5.219235 7.988564 6.568446 6.877203 3.784781 3.812669 4.371122 0.000000 2.470263 2.711452 4.116043 4.505279 5.148150 5.866678 6.575663 6.808098 3.544533 2.190520 7.356443 2.820239 1.102211 3.490151 4.556051 4.878817 5.041647 5.274224 6.459415 5.879247 7.229551 7.821205 6.989745 3.434859 4.218214 8.366560 6.981292 7.584626 2.574771 3.257763 3.808404 1.784347 0.000000 3.878342 3.437641 4.741149 5.445238 5.828952 6.917191 7.218866 7.591491 4.864904 2.190082 7.657102 2.754057 1.105578 2.798069 4.788727 5.596279 6.002222 5.704192 7.566736 7.108232 7.989153 8.674056 7.576749 4.670787 5.729482 8.690682 7.094076 7.782442 3.011934 2.591190 3.800980 1.798157 1.798857 0.000000 4.254738 2.832735 2.897457 4.130032 3.779694 5.332894 4.667527 5.237648 4.746349 2.224146 4.475765 2.765160 3.506135 1.105462 2.133067 4.084311 4.603843 3.483748 6.142913 5.858270 5.623380 6.308378 4.935403 4.960899 5.771159 5.428688 3.675714 4.608949 3.821628 2.990494 2.630509 3.786400 4.372663 3.780730 0.000000 4.634651 3.415678 4.142456 5.276922 5.087362 6.650332 6.228738 6.811002 5.426238 2.185012 6.173010 2.840037 2.697789 1.104985 3.669660 5.271963 5.679646 4.705450 7.427743 7.054104 7.108130 7.904852 6.587331 5.451779 6.451171 7.167981 5.437499 6.190173 3.804709 2.584224 3.301876 2.965530 3.743345 2.515143 1.784037 0.000000 3.978406 2.585806 3.282827 4.724159 3.767491 5.867512 5.027802 5.915354 4.979697 2.190363 5.065551 3.505379 2.810346 1.103933 3.062773 5.051925 4.290446 3.165713 6.813552 6.076224 5.749268 6.959302 5.928953 5.365832 5.866697 6.142502 4.584726 4.903440 4.364887 3.784329 3.825476 2.561762 3.788319 3.236574 1.793501 1.794049 0.000000 C12H23NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,8,6,5,9,7,4,3,10,2,1/E:(2,3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s5;s6s7;s1s4;s2;s7;s10;s10;s10;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1215490 0.4790443 0.3985607 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= 8515 NPrTT= 41979 LenC2= 8115 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.47D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.832126487831 -599.935994431056 -0.103867943225 -600.168469802698 -0.232475371642 -600.168536588747 -0.000066786049 -600.175850589297 -0.007314000550 -600.176222076402 -0.000371487105 -600.176243310819 -0.000021234417 -600.176246841223 -0.000003530404 -600.176084667598 0.000162173626 -600.176085039681 -0.000000372083 -600.176085019788 0.000000019893 -600.176085056581 -0.000000036793 -600.176085058841 -0.000000002261 -600.176085059039 -0.000000000198 -600.176085059057 -0.000000000018 -600.176085059054 0.000000000003 -600.176085059 16 5.969736605709e+02 -3.431289085641e+03 1.216327120721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 402653184 MDV= 251296089 LenX= 251296089 LenY= 251261052 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512309. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.28D+02 2.00D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.59D+01 5.16D-01. 111 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 2.08D-02 1.68D-02. 111 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 4.52D-06 1.52D-04. 45 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 2.81D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.23D-14 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 492 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.385 2.375 137.925 0.211 -0.683 115.240 217.639 4.693 225.125 -1.232 4.185 207.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.500S 2018-04-13T01:10:48.000+02:00 -18.76829 -14.01978 -9.93439 -9.93086 -9.92422 -9.90588 -9.89767 -9.89308 -9.88892 -9.88165 -9.88099 -9.87980 -9.87968 -9.86741 -0.94364 -0.77872 -0.75406 -0.69897 -0.69601 -0.65056 -0.61640 -0.61421 -0.60749 -0.56323 -0.54827 -0.52075 -0.48479 -0.46965 -0.44709 -0.42251 -0.40807 -0.40264 -0.38827 -0.38341 -0.37784 -0.37521 -0.36678 -0.34737 -0.34127 -0.33349 -0.33094 -0.32577 -0.31384 -0.31252 -0.31191 -0.30210 -0.29814 -0.28880 -0.28842 -0.26559 -0.26505 -0.25673 -0.25463 -0.21555 -0.15749 0.02555 0.05875 0.07095 0.08088 0.09139 0.10408 0.10688 0.11231 0.11417 0.12236 0.12593 0.12952 0.13536 0.13708 0.14458 0.14678 0.15788 0.16309 0.16812 0.16898 0.17056 0.17594 0.17753 0.18588 0.19073 0.19629 0.20346 0.21224 0.21806 0.21975 0.22389 0.22650 0.23211 0.24809 0.25539 0.25864 0.26731 0.28540 0.29112 0.29271 0.29744 0.30375 0.31120 0.31449 0.32072 0.33231 0.34436 0.35164 0.36588 0.36758 0.37661 0.38441 0.39512 0.40269 0.41514 0.42235 0.43787 0.43882 0.44903 0.46277 0.46468 0.46755 0.48848 0.49594 0.50541 0.52329 0.53253 0.55443 0.57216 0.59343 0.62564 0.65935 0.67953 0.69031 0.73571 0.75095 0.78025 0.84556 0.87759 0.88024 0.91541 0.92519 0.93776 0.95512 0.95964 0.96313 0.97949 0.98757 1.00770 1.02203 1.05632 1.07022 1.07964 1.08083 1.09483 1.10511 1.11643 1.12165 1.14223 1.15126 1.15849 1.16600 1.17522 1.18480 1.22335 1.22770 1.25349 1.28280 1.30114 1.31765 1.33002 1.35599 1.40377 1.47665 1.55374 1.64553 1.77374 22.44890 22.52169 22.54496 22.59855 22.63515 22.64412 22.64957 22.66320 22.66624 22.67491 22.71457 22.72933 31.54695 41.53340 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 O N 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 H H H -0.234149 -0.066318 -0.155461 -0.100932 -0.482390 -0.465988 0.000717 -0.464293 -0.393176 0.292290 -0.757282 -0.723648 -0.710669 -0.713061 0.236101 0.238867 0.231522 0.213885 0.206248 0.202645 0.212108 0.204893 0.199262 0.192285 0.224328 0.217895 0.209640 0.216279 0.224357 0.216225 0.211224 0.226898 0.243756 0.188852 0.203927 0.214087 0.239074 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 O N C C C C C C C C C C C C -0.234149 -0.066318 0.080640 0.137935 -0.036982 -0.057094 0.212825 -0.060139 0.023437 0.292290 -0.113467 -0.071843 -0.051163 -0.055972 0.00000 -4.91704247e-01 5.18962694e-02 9.64466200e-01 1.54385057e+02 2.37499016e+00 1.37924779e+02 2.11375332e-01 -6.82892393e-01 1.15239785e+02 -19.5792 -11.4822 -8.6710 -0.0009 -0.0007 -0.0006 29.5149 42.4416 76.8549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1295 42.3168 76.8382 125.1684 162.6805 186.2633 205.6761 221.5932 235.3079 250.4345 263.8111 270.8227 302.3469 329.7447 339.6366 360.1940 380.8290 393.8816 424.9326 470.7945 484.7805 515.9800 571.2066 640.3408 695.1297 722.7135 754.3241 775.6443 786.4051 837.7531 852.1602 885.8176 903.5995 912.3153 917.8439 930.4566 943.5617 948.8433 970.8664 991.9588 1006.2079 1015.1056 1032.7652 1047.5771 1061.3085 1081.9527 1089.7549 1118.6682 1137.2337 1165.1214 1191.7356 1202.7613 1213.2838 1225.6435 1230.1639 1245.0580 1255.7631 1269.6077 1284.2592 1302.1591 1305.0177 1322.6174 1327.2319 1341.2622 1344.6696 1350.3770 1363.1162 1369.6557 1385.7511 1392.4722 1448.9332 1457.7692 1458.6245 1468.7316 1471.8980 1472.7950 1474.2074 1475.0739 1478.0725 1482.2255 1489.6974 1498.0281 2959.2815 2964.6591 2969.8257 2974.2206 2975.9051 2979.2928 2980.6304 2990.0082 2992.6637 3002.1240 3017.8974 3033.0013 3038.1674 3054.3074 3055.9928 3060.6880 3065.5248 3067.1065 3074.4401 3085.1534 3086.5807 3093.7893 3105.3702 2.6821 2.7598 3.1042 2.8645 1.7428 1.8490 1.6507 1.3052 1.1555 1.7343 1.9285 1.4445 2.2857 2.6407 2.6100 2.2915 2.1089 2.2127 2.7942 2.9318 3.1617 2.7452 2.2464 4.4247 3.6758 5.0080 3.4347 2.9554 2.8806 2.4067 3.3729 2.7971 1.6917 2.3337 1.6179 1.4230 1.2652 1.6469 2.0548 1.6715 1.4875 1.4119 2.1561 2.3357 1.9394 1.7288 1.9204 1.9878 1.6981 1.5052 1.5259 2.2070 1.5192 2.3091 1.6415 2.4298 1.4541 1.4690 1.3556 1.2447 1.2957 1.2988 1.3617 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