Gaussian 09 GINC-KIMIK2108 CBGUSER 000114891 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25016.inp" -scrdir="/scratch/" chk=000114891.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114891 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 4 10 22 6 8 13 4 6 7 9 5 11 8 18 19 20 21 10 12 23 24 25 26 27 14 28 29 30 15 31 32 33 34 16 35 16 17 36 37 38 39 1.4695 1.3862 1.0098 1.4634 1.4665 1.4589 1.5926 1.5558 1.5191 1.537 1.5387 1.5391 1.5357 1.0988 1.0978 1.0989 1.0984 1.3964 1.3883 1.0967 1.0981 1.0954 1.0967 1.0954 1.3852 1.0969 1.0957 1.0948 1.3955 1.0855 1.0957 1.0956 1.096 1.3965 1.0853 1.4017 1.4918 1.0873 1.0954 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 4 4 10 6 6 8 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 8 8 18 2 2 2 3 3 20 3 3 10 2 2 2 5 5 23 3 3 3 25 25 26 1 1 7 4 4 4 28 28 29 7 7 15 2 2 2 32 32 33 10 10 16 12 12 16 14 14 15 15 15 15 37 37 38 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 22 22 8 13 13 6 7 9 7 9 9 3 5 11 5 11 11 8 18 19 18 19 19 3 20 21 20 21 21 10 12 12 5 23 24 23 24 24 25 26 27 26 27 27 7 14 14 28 29 30 29 30 30 15 31 31 32 33 34 33 34 34 16 35 35 16 17 17 15 36 36 37 38 39 38 39 39 108.6711 124.0473 123.5558 112.5815 112.0559 111.3635 111.6425 101.0627 114.6768 110.5153 108.4601 110.3216 106.1148 108.8734 106.9421 110.7817 114.774 109.1118 113.8005 108.6938 110.6634 108.4716 108.5667 106.3598 111.294 110.0617 109.6741 110.4354 108.8977 106.3459 109.9036 129.1013 120.9785 114.5441 107.8733 111.3608 109.1579 107.1665 106.431 112.2281 111.2536 111.0389 106.6088 108.3635 107.1006 112.495 126.6366 120.7659 110.817 111.6843 111.6564 106.6233 107.2953 108.532 118.524 120.6033 120.8682 110.5908 110.6002 112.0675 106.6333 108.4592 108.3001 118.6669 121.1114 120.2216 120.4903 119.7672 119.7369 120.5554 119.0813 120.3611 111.1519 111.118 110.0697 106.9831 108.6899 108.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 10 10 10 22 22 22 4 4 22 22 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 5 5 5 4 4 4 18 18 18 19 19 19 3 3 12 12 3 3 10 10 1 1 7 7 7 7 31 31 10 10 35 35 12 12 17 17 12 12 12 16 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 3 5 11 3 5 11 7 14 7 14 3 20 21 3 20 21 5 23 24 5 23 24 32 33 34 32 33 34 1 5 11 1 5 11 1 5 11 2 20 21 2 20 21 2 20 21 10 12 10 12 10 12 25 26 27 25 26 27 25 26 27 8 18 19 8 18 19 8 18 19 28 29 30 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 1 14 1 14 15 31 15 31 16 35 16 35 16 17 16 17 15 36 15 36 14 36 14 36 37 38 39 37 38 39 13.2902 132.5698 -109.6647 172.1182 -68.6022 49.1633 -9.154 174.5348 -168.109 15.5797 65.3391 -57.4316 -174.0958 -168.2066 69.0227 -47.6415 -24.6866 -146.4441 97.1166 -151.5115 86.7309 -29.7083 177.3042 59.4073 -61.546 -55.5843 -173.4811 65.5656 105.4117 -12.6085 -136.7222 -12.0887 -130.1088 105.7775 -130.7258 111.2541 -12.8596 -43.9657 78.59 -164.9867 67.6813 -169.763 -53.3397 -171.2654 -48.7098 67.7135 7.177 -174.32 -111.1436 67.3594 128.9157 -52.5813 61.2685 -179.3733 -60.1869 -173.1913 -53.8331 65.3533 -52.0187 67.3396 -173.474 -64.6623 174.3532 57.9038 51.6639 -69.3207 174.23 178.9536 57.9691 -58.4803 -59.2753 59.4458 -178.8252 -176.6724 -57.9513 63.7777 58.3339 177.0549 -61.2161 -34.0274 87.0255 -158.0942 87.0812 -151.8659 -36.9855 -157.7381 -36.6853 78.1951 0.6696 177.2251 -177.9755 -1.42 -178.0226 1.2072 0.3356 179.5654 177.6652 -2.446 1.6319 -178.4793 0.4828 179.6203 -178.7448 0.3927 -0.811 179.7161 179.2992 -0.1737 -0.2449 179.2212 -179.3827 0.0834 30.3933 149.4172 -90.0818 -150.4626 -31.4388 89.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10130 LenP2D= 33589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00257 0.00279 0.00319 0.00388 0.00450 0.00542 0.00901 0.01201 0.01428 0.01610 0.01655 0.02054 0.02082 0.02117 0.02164 0.02213 0.02302 0.02327 0.03492 0.04129 0.04298 0.04733 0.04867 0.05226 0.05315 0.05529 0.05585 0.05610 0.05671 0.05688 0.05966 0.07038 0.07052 0.07159 0.07201 0.07530 0.07749 0.08326 0.08594 0.09154 0.09251 0.10198 0.10675 0.12108 0.13048 0.14372 0.15647 0.15736 0.15856 0.15888 0.15996 0.16000 0.16003 0.16004 0.16010 0.16022 0.16028 0.16078 0.16138 0.16181 0.16438 0.17324 0.18485 0.19394 0.22025 0.22486 0.23479 0.24509 0.24662 0.25148 0.25861 0.27859 0.28010 0.28626 0.29218 0.29472 0.31504 0.33138 0.33688 0.33810 0.33827 0.33868 0.33922 0.33995 0.34041 0.34044 0.34105 0.34142 0.34159 0.34175 0.34181 0.34222 0.34228 0.34346 0.34381 0.34516 0.34797 0.35118 0.35175 0.35370 0.35782 0.36674 0.39363 0.42799 0.43926 0.44616 0.45084 0.45915 0.47088 0.49327 RFO step: Lambda=-1.18587779D-08. 1 2 3 0.00097471 0.00000199 0.00000000 0.00000193 0.00000017 0.00000017 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 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 A77 A78 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 D117 D118 2.82624 2.64676 1.92894 2.76867 2.79474 2.76880 3.03750 2.96391 2.89818 2.92153 2.92601 2.92991 2.92037 2.09395 2.09282 2.12476 2.09021 2.68667 2.64588 2.09375 2.11846 2.08365 2.09110 2.09120 2.66765 2.09306 2.08702 2.08729 2.69621 2.07661 2.09035 2.08777 2.12002 2.67988 2.07116 2.67846 2.87356 2.07394 2.09259 2.08675 2.09279 1.94189 2.07914 2.11770 1.99427 2.02553 1.98365 1.91476 1.78737 1.99796 1.92056 1.87488 1.96743 1.79999 1.93635 1.90035 1.92347 1.98120 1.91960 1.97048 1.88537 1.91929 1.92415 1.90454 1.85657 1.94702 1.97501 1.89206 1.90256 1.88418 1.85883 1.91830 2.26414 2.10026 1.94398 1.89162 1.94573 1.91790 1.89158 1.87169 1.95521 1.91495 1.94747 1.87575 1.89564 1.87156 1.92373 2.25499 2.10440 1.91546 1.93558 1.95788 1.88428 1.87584 1.89237 2.10260 2.10059 2.07997 1.91222 1.92039 1.98525 1.88024 1.87485 1.88757 2.06409 2.11810 2.10099 2.06263 2.10594 2.11461 2.13238 2.07489 2.07592 1.94964 1.94198 1.94913 1.87642 1.86690 1.87568 0.29811 2.35714 -1.81111 2.89565 -1.32850 0.78643 -0.18793 2.96617 -2.77167 0.38244 1.15983 -0.99319 -3.05100 -2.76268 1.36748 -0.69033 -0.42350 -2.53539 1.69178 -2.80304 1.36826 -0.68776 2.98087 0.91677 -1.20394 -0.93699 -3.00109 1.16138 1.75559 -0.31245 -2.47440 -0.28368 -2.35172 1.76952 -2.41871 1.79644 -0.36551 -0.71480 1.47884 -2.79185 1.23891 -2.85063 -0.83814 -2.89654 -0.70290 1.30960 0.19375 -2.98180 -1.84135 1.26628 2.34939 -0.82617 1.10589 -3.09550 -1.02381 -3.04651 -0.96471 1.10698 -0.92790 1.15390 -3.05760 -0.95663 -3.08896 1.17492 1.02579 -1.10654 -3.12585 -3.06019 1.09067 -0.92864 -1.08075 0.99962 3.11847 -3.07474 -0.99437 1.12448 1.04440 3.12477 -1.03957 -0.66011 1.43633 -2.80670 1.45030 -2.73645 -0.69630 -2.79992 -0.70348 1.33667 -0.01825 3.11209 -3.12958 0.00076 -3.10802 0.04134 -0.00343 -3.13725 3.12932 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-0.00006 -0.00007 -0.00010 -0.00021 -0.00025 0.00434 0.00427 0.00427 0.00448 0.00441 0.00441 2.82628 2.64683 1.92897 2.76873 2.79486 2.76881 3.03756 2.96383 2.89816 2.92159 2.92603 2.92989 2.92030 2.09396 2.09282 2.12475 2.09022 2.68662 2.64589 2.09373 2.11845 2.08364 2.09110 2.09120 2.66768 2.09307 2.08702 2.08728 2.69615 2.07663 2.09036 2.08776 2.12003 2.67984 2.07116 2.67852 2.87354 2.07393 2.09263 2.08673 2.09277 1.94181 2.07896 2.11749 1.99424 2.02551 1.98356 1.91479 1.78735 1.99793 1.92062 1.87489 1.96740 1.80000 1.93637 1.90036 1.92341 1.98120 1.91963 1.97045 1.88535 1.91930 1.92418 1.90455 1.85657 1.94703 1.97502 1.89201 1.90257 1.88420 1.85882 1.91832 2.26412 2.10027 1.94399 1.89156 1.94567 1.91789 1.89166 1.87173 1.95517 1.91493 1.94747 1.87577 1.89566 1.87157 1.92376 2.25494 2.10442 1.91545 1.93560 1.95788 1.88429 1.87583 1.89235 2.10260 2.10055 2.08001 1.91223 1.92038 1.98524 1.88025 1.87484 1.88758 2.06407 2.11806 2.10105 2.06263 2.10600 2.11456 2.13238 2.07493 2.07587 1.94972 1.94186 1.94916 1.87639 1.86689 1.87572 0.29825 2.35723 -1.81098 2.89492 -1.32930 0.78568 -0.18805 2.96615 -2.77090 0.38331 1.15975 -0.99331 -3.05108 -2.76298 1.36715 -0.69062 -0.42335 -2.53519 1.69201 -2.80271 1.36863 -0.68736 2.98046 0.91635 -1.20436 -0.93758 -3.00170 1.16078 1.75553 -0.31250 -2.47444 -0.28380 -2.35183 1.76942 -2.41875 1.79640 -0.36554 -0.71478 1.47889 -2.79180 1.23895 -2.85056 -0.83807 -2.89650 -0.70283 1.30966 0.19381 -2.98177 -1.84134 1.26626 2.34936 -0.82622 1.10574 -3.09565 -1.02397 -3.04663 -0.96484 1.10685 -0.92796 1.15383 -3.05767 -0.95648 -3.08881 1.17507 1.02592 -1.10641 -3.12571 -3.06008 1.09078 -0.92852 -1.08067 0.99973 3.11856 -3.07468 -0.99428 1.12455 1.04452 3.12491 -1.03944 -0.66028 1.43609 -2.80687 1.45010 -2.73672 -0.69649 -2.80009 -0.70373 1.33650 -0.01821 3.11203 -3.12952 0.00072 -3.10811 0.04131 -0.00354 -3.13731 3.12933 -0.00794 0.00148 -3.13579 0.00403 -3.13781 3.13789 -0.00395 -0.00092 3.13992 3.13640 -0.00595 -0.00180 3.14055 3.14004 -0.00080 1.03724 3.13440 -1.05284 -2.10461 -0.00744 2.08850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.008225 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.555492e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 4 10 22 6 8 13 4 6 7 9 5 11 8 18 19 20 21 10 12 23 24 25 26 27 14 28 29 30 15 31 32 33 34 16 35 16 17 36 37 38 39 1.4956 1.4006 1.0208 1.4651 1.4789 1.4652 1.6074 1.5684 1.5337 1.546 1.5484 1.5504 1.5454 1.1081 1.1075 1.1244 1.1061 1.4217 1.4001 1.108 1.121 1.1026 1.1066 1.1066 1.4117 1.1076 1.1044 1.1045 1.4268 1.0989 1.1062 1.1048 1.1219 1.4181 1.096 1.4174 1.5206 1.0975 1.1073 1.1043 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 4 4 10 6 6 8 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 8 8 18 2 2 2 3 3 20 3 3 10 2 2 2 5 5 23 3 3 3 25 25 26 1 1 7 4 4 4 28 28 29 7 7 15 2 2 2 32 32 33 10 10 16 12 12 16 14 14 15 15 15 15 37 37 38 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 22 22 8 13 13 6 7 9 7 9 9 3 5 11 5 11 11 8 18 19 18 19 19 3 20 21 20 21 21 10 12 12 5 23 24 23 24 24 25 26 27 26 27 27 7 14 14 28 29 30 29 30 30 15 31 31 32 33 34 33 34 34 16 35 35 16 17 17 15 36 36 37 38 39 38 39 39 111.2622 119.126 121.3351 114.2633 116.0546 113.655 109.7078 102.4089 114.4748 110.0402 107.4225 112.7257 103.1318 110.9447 108.8819 110.2066 113.5142 109.9851 112.9001 108.0235 109.9672 110.2456 109.1219 106.3739 111.5561 113.1596 108.4068 109.0086 107.9553 106.5034 109.9103 129.7259 120.3361 111.3817 108.3817 111.4821 109.8878 108.3795 107.24 112.0251 109.7186 111.5816 107.4724 108.6121 107.2326 110.2214 129.2015 120.5733 109.7479 110.9004 112.1781 107.961 107.4779 108.425 120.4702 120.3549 119.1734 109.5619 110.0305 113.7463 107.7301 107.4209 108.1499 118.2638 121.3581 120.3777 118.1802 120.6617 121.1581 122.1761 118.8826 118.9413 111.706 111.2674 111.6771 107.511 106.9655 107.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 10 10 10 22 22 22 4 4 22 22 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 5 5 5 4 4 4 18 18 18 19 19 19 3 3 12 12 3 3 10 10 1 1 7 7 7 7 31 31 10 10 35 35 12 12 17 17 12 12 12 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 3 5 11 3 5 11 7 14 7 14 3 20 21 3 20 21 5 23 24 5 23 24 32 33 34 32 33 34 1 5 11 1 5 11 1 5 11 2 20 21 2 20 21 2 20 21 10 12 10 12 10 12 25 26 27 25 26 27 25 26 27 8 18 19 8 18 19 8 18 19 28 29 30 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 1 14 1 14 15 31 15 31 16 35 16 35 16 17 16 17 15 36 15 36 14 36 14 36 37 38 39 37 38 17.0805 135.0544 -103.7688 165.9085 -76.1176 45.0592 -10.7679 169.949 -158.8048 21.912 66.4534 -56.9056 -174.8093 -158.2901 78.3508 -39.5528 -24.2647 -145.2669 96.9321 -160.6023 78.3955 -39.4055 170.7914 52.527 -68.9808 -53.6855 -171.9499 66.5423 100.5877 -17.9022 -141.7726 -16.2537 -134.7436 101.386 -138.5819 102.9281 -20.9423 -40.9551 84.7314 -159.9613 70.9846 -163.329 -48.0216 -165.9594 -40.273 75.0344 11.1012 -170.8447 -105.5015 72.5525 134.6098 -47.3361 63.3628 -177.3589 -58.66 -174.5521 -55.2739 63.425 -53.1647 66.1136 -175.1875 -54.8109 -176.9842 67.3179 58.7733 -63.3999 -179.0979 -175.3361 62.4906 -53.2073 -61.9222 57.2743 178.6752 -176.1694 -56.9729 64.428 59.8397 179.0362 -59.5629 -37.8213 82.2958 -160.8123 83.0959 -156.7869 -39.895 -160.4237 -40.3065 76.5854 -1.0455 178.3093 -179.3115 0.0434 -178.0764 2.3687 -0.1964 -179.7512 179.2967 -0.4572 0.0779 -179.676 0.2214 -179.8008 179.7815 -0.2407 -0.0486 179.9062 179.7078 -0.3374 -0.0991 179.9462 179.9232 -0.0315 59.1807 179.3435 -60.5677 -120.8421 -0.6793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285056 0.000000 2.448444 2.493148 0.000000 1.469499 2.880705 1.592576 0.000000 2.447387 2.525920 2.577330 1.538658 0.000000 3.434553 1.463439 1.555788 2.604688 2.730745 0.000000 2.313579 3.045086 1.519135 2.402609 3.600084 2.526821 0.000000 3.028561 1.466548 3.002191 2.575465 1.535712 2.437352 3.765351 0.000000 3.673906 3.813089 1.537020 2.634891 3.634047 2.509438 2.508386 4.310721 0.000000 1.386187 3.440264 2.387902 2.320598 3.499151 3.417268 1.396403 3.745745 3.545624 0.000000 2.417947 4.363012 2.638074 1.539115 2.507406 3.858789 3.421210 3.906841 2.896182 3.282008 0.000000 3.616737 3.876668 2.625942 3.774497 4.920705 3.273959 1.388330 4.890963 3.150778 2.423454 4.686451 0.000000 4.699066 1.458934 3.795285 4.321331 3.752605 2.423555 4.269225 2.416213 4.932574 4.751572 5.770499 4.804083 0.000000 2.476281 4.476392 3.705269 3.667994 4.763592 4.615732 2.418192 4.844101 4.759425 1.385206 4.488840 2.819728 5.623368 0.000000 4.150524 4.825540 3.854804 4.718742 5.889587 4.511219 2.392747 5.782160 4.460941 2.773631 5.589776 1.395506 5.677746 2.430060 0.000000 3.710769 5.075519 4.272446 4.676615 5.824400 5.060030 2.769744 5.761251 5.121385 2.392654 5.509048 2.428446 6.038352 1.396456 1.401736 0.000000 5.641517 5.988204 5.121184 6.145230 7.292489 5.609742 3.762821 7.090455 5.507094 4.265334 6.978092 2.497984 6.622093 3.790879 1.491770 2.502930 0.000000 3.390583 2.989890 2.870046 2.158367 1.098787 2.849193 4.187050 2.152907 3.528542 4.349282 2.706934 5.436206 4.025362 5.682013 6.554181 6.656549 7.895995 0.000000 2.690250 3.413869 3.538506 2.182826 1.097794 3.811244 4.386325 2.153409 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7.104122 4.570800 4.752993 3.750200 3.603439 5.599689 2.697591 2.628127 6.754348 6.013721 6.079187 6.758215 7.024954 6.637966 5.680140 0.000000 5.187956 2.110392 4.049848 4.887010 4.595398 2.684526 4.284980 3.370250 5.067495 4.948160 6.341490 4.494537 1.095645 5.684675 5.303553 5.841867 6.042330 4.868734 5.470357 3.157273 2.375888 6.005285 3.773186 3.572140 6.013890 4.923807 5.401676 7.007297 6.849558 6.550336 4.427394 1.757321 0.000000 5.357856 2.128628 4.212164 4.720326 3.943888 2.723235 4.976027 2.744627 5.131934 5.553506 6.036967 5.554337 1.095963 6.547977 6.559473 6.998705 7.485453 3.927514 4.751181 2.604098 2.930528 6.091085 3.408839 2.416602 6.162033 5.194311 5.109511 6.598630 6.772974 6.041133 5.500831 1.778214 1.776415 0.000000 2.779564 5.116034 4.541900 4.175446 5.135786 5.442049 3.407265 5.245449 5.643746 2.156465 4.876729 3.904978 6.251599 1.085323 3.413403 2.157259 4.659005 6.133689 5.254544 6.403074 5.792473 2.703742 4.796021 6.318381 5.472025 6.163282 6.479092 5.004397 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4.010778 3.834917 1.107602 5.544900 6.337984 4.913530 6.362531 6.068274 7.804393 3.139154 2.498639 4.894297 5.651561 2.555931 4.402372 4.905977 3.813696 5.106757 3.993460 0.000000 2.717651 4.944125 2.874932 2.201200 3.507554 4.351797 3.239610 4.764421 2.939720 3.166096 1.104403 4.298904 6.398124 4.196266 5.121959 5.050578 6.445283 3.782832 3.750835 4.676918 5.048769 2.926630 5.109087 5.632001 2.378682 3.945657 3.280636 1.789108 0.000000 3.457167 4.697138 2.953370 2.217385 2.808660 4.023995 4.032992 4.279673 2.743360 4.237162 1.104544 5.189540 6.102853 5.514170 6.294154 6.400330 7.606177 2.585508 3.061135 3.917437 4.901398 3.765077 4.891281 4.855777 2.618581 3.829809 2.427279 1.783721 1.791878 0.000000 4.488208 4.347425 2.945076 4.381289 5.469828 3.404180 2.173259 5.513116 3.059191 3.446708 5.145467 1.098897 5.039554 3.945820 2.184445 3.435899 2.760003 5.699010 6.431224 4.149703 2.794564 5.414157 5.998470 6.354091 3.298219 2.519403 4.086367 6.135322 4.811564 5.471546 0.000000 4.686559 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1.096012 3.469790 2.187314 4.746420 6.291436 5.530894 6.473654 5.711903 2.808192 4.881660 6.443605 5.678537 6.280446 6.631253 5.104421 4.658345 6.016964 5.041763 5.967378 6.082338 7.093734 0.000000 4.694257 6.128980 5.420049 5.798018 6.988908 6.154853 3.903928 6.876031 6.305482 3.421426 6.504245 3.434541 6.790947 2.172342 2.172308 1.097482 2.756389 7.797155 7.486044 7.235229 5.958218 5.004741 6.622893 7.951831 6.155168 6.392725 7.348857 6.961367 5.972159 7.410242 4.341710 6.882537 6.415589 7.867892 2.502538 0.000000 6.222484 6.799511 5.455901 6.584515 7.877633 6.113081 4.209938 7.922499 5.553075 4.881489 7.120584 2.886990 7.382828 4.533509 2.187245 3.302045 1.107349 8.273942 8.696363 6.945760 5.498967 6.913931 8.157393 8.872762 5.361315 5.086008 6.633876 7.979029 6.457699 7.622850 2.816120 7.936215 6.717484 8.214190 5.433417 3.536394 0.000000 6.271107 6.972408 6.089322 6.992065 8.214440 6.648285 4.632857 8.055077 6.586633 4.871322 7.698944 3.479506 7.428825 4.077799 2.179406 2.660905 1.104260 8.807773 8.937242 7.638205 6.086116 6.836765 8.057084 9.048346 6.469616 6.276354 7.684604 8.406922 7.095033 8.390074 3.831004 7.747934 6.753440 8.393526 4.754587 2.393814 1.783666 0.000000 6.220878 6.133164 5.453648 6.655365 7.713869 5.681960 4.217528 7.411850 5.869508 4.882623 7.539316 2.895736 6.395769 4.527738 2.186964 3.293624 1.107454 8.163046 8.589924 6.589439 4.904892 6.990508 7.590416 8.286248 5.998623 5.335115 6.907811 8.383393 7.097581 8.074037 2.834895 6.864098 5.576181 7.243370 5.423067 3.522376 1.779988 1.783264 0.000000 0.7183523 0.3685417 0.3342493 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10103 LenP2D= 33427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.951505856006 -693.078627068493 -0.127121212487 -693.311660420137 -0.233033351645 -693.311623592115 0.000036828022 -693.319924326526 -0.008300734411 -693.320369700340 -0.000445373815 -693.320384975088 -0.000015274748 -693.320386367612 -0.000001392523 -693.320224798817 0.000161568794 -693.320225087763 -0.000000288946 -693.320225094792 -0.000000007028 -693.320225447631 -0.000000352839 -693.320225454381 -0.000000006750 -693.320225454639 -0.000000000258 -693.320225454719 -0.000000000080 -693.320225454747 -0.000000000028 -693.320225455 16 6.906364476525e+02 -4.206973359726e+03 1.525116788580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02403620e-01 -2.57875301e-01 -1.09164094e-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 7 7 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 1 1 -0.010082082 0.015104979 -0.007083751 -0.007597568 0.001406477 -0.003036380 -0.006215076 -0.001171355 -0.000688549 0.023026858 -0.011028962 0.005026879 0.002335692 0.006196058 -0.008245624 -0.003468958 -0.006521472 0.005855251 0.009237102 0.004175974 -0.009256171 -0.002342905 -0.007361343 0.011068275 0.004433466 -0.002190116 -0.001170035 0.002862132 -0.003363267 0.015533792 0.001427847 -0.000464899 -0.007263041 0.011547898 -0.003103278 -0.000048634 -0.009803527 0.001511927 0.005620892 -0.010988016 -0.006142643 0.013424906 -0.016522734 0.002589660 -0.000960543 -0.000613333 -0.001406728 0.002823714 -0.007538369 0.000942074 -0.003553479 0.003696551 -0.001971917 -0.005581814 0.001281144 -0.004522306 0.003273041 0.011381791 -0.002116616 -0.012106341 -0.004679977 0.002360700 -0.000131280 0.002958516 -0.005509593 0.002174609 -0.001857992 -0.000159437 0.007385697 0.011982661 0.006459065 -0.001208719 -0.001910163 -0.004350826 0.000612003 -0.002705457 0.005750086 -0.001392734 0.006614559 -0.001108222 -0.004082921 0.003627730 -0.001851340 0.005813965 -0.005364696 -0.000893813 -0.002257002 0.003913569 -0.001176689 -0.005950112 -0.001248697 0.003757739 -0.006976796 0.002086153 0.000322939 0.006176032 -0.004971229 0.002613599 -0.003164265 0.013476031 0.005561987 -0.006672902 0.000087482 -0.003893774 0.006758796 -0.006376768 0.000394840 0.001832154 -0.000893688 0.002958463 -0.006123312 -0.006315439 -0.000476345 0.002753849 -0.004480507 0.008678377 0.000820551 0.023026858 0.006335468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.332591654115 -693.333568863119 -0.000977209004 -693.333568406414 0.000000456705 -693.333532559283 0.000035847131 -693.333532620359 -0.000000061076 -693.333532919158 -0.000000298798 -693.333533220596 -0.000000301438 -693.333533226190 -0.000000005594 -693.333533226537 -0.000000000347 -693.333533226573 -0.000000000037 -693.333533226577 -0.000000000003 -693.333533227 11 6.896530724297e+02 -4.179420527571e+03 1.511935700968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 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 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 -13.989891 -13.971992 -9.941645 -9.919567 -9.912498 -9.910806 -9.909176 -9.901241 -9.892856 -9.886915 -9.884276 -9.883686 -9.882525 -9.882227 -9.881845 -9.881063 -9.875625 -0.856796 -0.825393 -0.750200 -0.725945 -0.700335 -0.664936 -0.650599 -0.642052 -0.618890 -0.595026 -0.588951 -0.569023 -0.523200 -0.518929 -0.498634 -0.468997 -0.456036 -0.431121 -0.420217 -0.416257 -0.397078 -0.391908 -0.375225 -0.368175 -0.365401 -0.359570 -0.358286 -0.353840 -0.351468 -0.345066 -0.334630 -0.328742 -0.320459 -0.319920 -0.311851 -0.307834 -0.299477 -0.296572 -0.288789 -0.276311 -0.270058 -0.259970 -0.232570 -0.199977 -0.146684 -0.138770 -0.017658 0.003902 0.064999 0.079433 0.082802 0.103768 0.105595 0.107995 0.111889 0.113167 0.119406 0.125753 0.130479 0.131860 0.133871 0.140129 0.147551 0.153020 0.157604 0.160581 0.165050 0.169870 0.172217 0.178546 0.182903 0.187117 0.190120 0.194846 0.201013 0.205156 0.207628 0.215366 0.224964 0.233175 0.243095 0.245823 0.249038 0.254934 0.259628 0.262711 0.264219 0.279080 0.284500 0.290889 0.297778 0.313246 0.321470 0.330084 0.335427 0.344913 0.346339 0.348285 0.358734 0.373173 0.376929 0.382181 0.384901 0.398282 0.405618 0.411622 0.416746 0.420826 0.427144 0.429173 0.439599 0.442541 0.452933 0.458882 0.464174 0.482599 0.488217 0.498986 0.507967 0.514199 0.529607 0.547876 0.556692 0.586986 0.597956 0.606203 0.634443 0.636815 0.653426 0.659566 0.680740 0.694741 0.723077 0.744988 0.764591 0.799398 0.807003 0.847555 0.867809 0.872859 0.884722 0.906179 0.914182 0.925879 0.943975 0.951220 0.963960 0.981288 0.988252 1.006366 1.029443 1.038502 1.049937 1.060683 1.068253 1.077954 1.082266 1.094646 1.107968 1.119413 1.133623 1.137994 1.155484 1.167378 1.183963 1.190525 1.212303 1.220519 1.223754 1.255272 1.279120 1.304782 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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 1 N 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 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 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|38 H 1S|2S|39 H 1S|2S 1.15915 0.83107 0.81408 0.78984 0.96811 1.12013 1.01533 0.16135 0.35295 0.22458 1.15926 0.83104 0.82296 0.71198 1.13584 0.92133 0.99050 0.28277 0.05948 0.13674 1.17438 0.81372 0.72058 0.57629 0.85402 0.84944 0.86586 0.02603 -0.02033 -0.01685 1.17447 0.81389 0.73282 0.50679 0.85218 0.87860 0.78835 -0.02817 -0.01226 0.00953 1.17429 0.81411 0.72336 0.65006 0.88019 0.87751 0.90684 0.13841 0.11935 0.20189 1.17437 0.81407 0.72898 0.67175 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0.50033 0.24200 0.51568 0.26240 0.51339 0.30859 0.51210 0.25512 0.51111 0.27623 0.51130 0.28385 0.51094 0.28401 0.51007 0.25565 0.51166 0.27020 0.51699 0.25642 0.51338 0.26258 0.51329 0.26135 0.50935 0.30777 0.51568 0.26224 0.51748 0.26193 0.50945 0.26909 0.51201 0.26824 0.50943 0.26819 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 N N 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 H H -0.436590 -0.051901 0.156862 0.283788 -0.486004 -0.455308 0.302551 -0.361062 -0.777299 0.226354 -0.760400 -0.571563 -0.628016 -0.386282 0.454694 -0.420379 -0.831679 0.201492 0.210401 0.180104 0.219747 0.257666 0.221913 0.178026 0.232777 0.212664 0.204848 0.205047 0.234280 0.218141 0.226589 0.224042 0.225361 0.182883 0.222076 0.220589 0.221458 0.219743 0.222385 0.00000 8.09295078e-01 -3.06072164e-01 -1.63803280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0570 -0.7780 -0.4163 2.2383 -99.7080 -100.1283 -99.5623 -2.8827 0.5343 -4.9176 0.0915 -0.3288 0.2373 -2.8827 0.5343 -4.9176 -23.9451 -6.9600 20.2135 3.4325 0.2155 8.9133 -7.7623 -11.6658 10.8575 3.5365 -3122.1873 -1310.9869 -921.2387 3.8019 -47.8954 18.6095 -35.0899 -14.9158 -48.1595 -766.3466 -662.4335 -356.7257 -16.1306 13.8019 10.1782 0 -693.3335332 6.863E-9 1.143E-5 0.0680445,-0.2444511,0.1764066,-2.1432096,0.3972569,-3.6560831 C01 [X(C15H22N2)] 0.8092951 -0.3060722 -0.1638033 @ 0.000008834 0.000006976 0.000000350 -0.000029125 0.000022711 0.000005741 -0.000005039 0.000037691 0.000005268 0.000005310 -0.000022744 0.000014906 0.000002979 0.000027853 0.000004884 -0.000009298 -0.000023234 -0.000011925 0.000005133 -0.000009203 0.000009075 0.000033724 -0.000030514 0.000005457 0.000005380 -0.000006608 -0.000015543 -0.000000576 0.000007970 -0.000022454 0.000003397 0.000006884 -0.000003917 -0.000023378 -0.000004171 0.000017736 -0.000005339 0.000003922 0.000003820 -0.000023953 0.000002099 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AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000114891 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15269.inp" -scrdir="/scratch/" chk=000114891-Freq.chk nprocshared=8 mem=21GB #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 000114891 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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| 0.000352 0.000068 0.080801 0.014200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.013752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.4982328273 214 496 214 63 63 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 39 39 39 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 0 208.17389999999995 AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145070 0.000000 2.431610 2.509012 0.000000 1.495580 2.836928 1.607374 0.000000 2.507951 2.498386 2.588519 1.548377 0.000000 3.350038 1.465118 1.568435 2.596913 2.709818 0.000000 2.315070 3.095523 1.533653 2.448510 3.678134 2.541784 0.000000 2.981869 1.478914 3.064657 2.578365 1.545397 2.472762 3.877914 0.000000 3.724360 3.812562 1.546009 2.651950 3.570658 2.510416 2.564019 4.321453 0.000000 1.400602 3.404083 2.420429 2.391167 3.606224 3.397106 1.421724 3.805340 3.651882 0.000000 2.478193 4.347146 2.641235 1.550439 2.538170 3.884445 3.411184 3.932551 2.912235 3.323180 0.000000 3.632030 4.012936 2.656551 3.828374 5.018006 3.343090 1.400140 5.061409 3.204208 2.447958 4.658823 0.000000 4.485156 1.465185 3.825860 4.301674 3.799118 2.485777 4.231048 2.464302 4.992510 4.581730 5.806896 4.840232 0.000000 2.540437 4.494247 3.761202 3.765665 4.922335 4.628525 2.460845 4.959397 4.886435 1.411661 4.538935 2.846932 5.449308 0.000000 4.227829 4.987112 3.928955 4.828972 6.056958 4.599474 2.453993 5.999818 4.566956 2.841719 5.611548 1.426774 5.680557 2.482102 0.000000 3.776369 5.158669 4.324207 4.771442 5.985658 5.095790 2.806447 5.926726 5.230023 2.428955 5.531644 2.440218 5.924383 1.418131 1.417377 0.000000 5.746726 6.216107 5.216629 6.275521 7.484122 5.741306 3.847768 7.360022 5.615710 4.362336 7.004950 2.561406 6.706090 3.874999 1.520620 2.559600 0.000000 3.447519 2.953675 2.819091 2.164949 1.108072 2.782092 4.193866 2.191168 3.361832 4.417869 2.770720 5.443992 4.128240 5.797134 6.633927 6.749968 7.985896 0.000000 2.823212 3.419984 3.557792 2.189772 1.107471 3.807846 4.499023 2.176243 4.480817 4.138952 2.724704 5.884225 4.623888 5.338709 6.808209 6.548681 8.284711 1.773753 0.000000 4.122139 2.169464 2.207486 3.042786 2.810938 1.124376 3.491870 2.773078 2.580967 4.370688 4.077220 4.268744 2.959517 5.669794 5.602536 6.162669 6.680725 2.436099 3.886515 0.000000 4.068013 2.096049 2.180145 3.521130 3.804229 1.106090 2.661601 3.406515 2.847679 3.748745 4.758539 2.975864 2.597148 4.782780 4.206702 4.942938 5.129417 3.866391 4.894324 1.787241 0.000000 1.020751 3.975391 3.392815 2.182841 2.957888 4.314821 3.252555 3.528674 4.571111 2.119102 2.705556 4.503717 5.264106 2.856618 4.919043 4.229746 6.432002 3.944979 2.883823 5.016170 5.075380 0.000000 2.890578 2.109077 3.727724 3.015994 2.186496 3.332355 4.199781 1.107962 5.125594 3.763546 4.342112 5.380406 2.859529 4.699281 6.096067 5.779092 7.491341 3.077940 2.395677 3.818715 4.157198 3.207871 0.000000 4.071018 2.158290 3.926095 3.505625 2.176579 3.068592 4.892844 1.121041 4.988393 4.919646 4.703838 6.018825 2.619734 6.071294 7.013776 7.006750 8.320548 2.392581 2.612517 3.014065 3.947359 4.548840 1.794590 0.000000 3.857996 4.684439 2.210077 2.955843 4.140886 3.497182 2.797278 5.081655 1.102617 3.714523 2.729300 3.344436 5.941704 4.817602 4.542406 5.134134 5.562229 4.023690 4.889787 3.657712 3.812840 4.568956 5.768574 5.833115 0.000000 4.520330 4.120391 2.183815 3.599109 4.433226 2.693650 2.863942 4.920344 1.106564 4.182395 4.007010 3.034445 5.064834 5.279494 4.423188 5.348831 5.228084 4.192064 5.424464 2.755492 2.592728 5.439018 5.753873 5.529060 1.781270 0.000000 4.254530 4.057626 2.207560 2.914130 3.429843 2.791028 3.527146 4.323839 1.106615 4.479705 2.977750 4.274876 5.202049 5.799286 5.651392 6.264435 6.704520 2.891818 4.285774 2.407927 3.311433 5.022180 5.249565 4.783797 1.794219 1.781749 0.000000 2.739033 4.901200 3.592976 2.188861 2.775138 4.706354 4.248482 4.193238 4.010778 3.834916 1.107602 5.544900 6.337985 4.913530 6.362531 6.068274 7.804392 3.139154 2.498640 4.894298 5.651561 2.555931 4.402372 4.905977 3.813696 5.106756 3.993460 0.000000 2.717651 4.944125 2.874932 2.201200 3.507553 4.351797 3.239610 4.764421 2.939721 3.166096 1.104402 4.298905 6.398124 4.196266 5.121959 5.050578 6.445283 3.782832 3.750835 4.676919 5.048769 2.926630 5.109087 5.632001 2.378683 3.945657 3.280636 1.789107 0.000000 3.457166 4.697137 2.953370 2.217385 2.808660 4.023995 4.032993 4.279674 2.743360 4.237162 1.104544 5.189540 6.102853 5.514170 6.294154 6.400330 7.606176 2.585507 3.061135 3.917437 4.901397 3.765077 4.891281 4.855777 2.618580 3.829809 2.427278 1.783722 1.791878 0.000000 4.488208 4.347426 2.945076 4.381289 5.469829 3.404181 2.173259 5.513117 3.059192 3.446709 5.145467 1.098897 5.039555 3.945820 2.184445 3.435899 2.760003 5.699010 6.431225 4.149703 2.794565 5.414158 5.998471 6.354092 3.298219 2.519403 4.086367 6.135322 4.811564 5.471546 0.000000 4.686559 2.110852 4.569579 4.771978 4.175621 3.416606 4.804797 2.673734 5.877448 4.856981 6.298579 5.455361 1.106166 5.554235 6.099124 6.119879 7.151737 4.682799 4.801303 3.949903 3.601183 5.315427 2.642613 2.786224 6.757826 6.038071 6.113286 6.678087 6.911787 6.712041 5.808130 0.000000 4.901876 2.115714 4.014143 4.810556 4.603118 2.707996 4.149893 3.411131 5.084998 4.677172 6.309251 4.435274 1.104798 5.390475 5.187512 5.598768 6.022751 4.915893 5.506476 3.311877 2.349254 5.758236 3.772566 3.690819 6.017672 4.940986 5.448422 6.953047 6.749357 6.623537 4.520228 1.785643 0.000000 5.297811 2.174665 4.387688 4.860821 4.110329 2.893670 5.059789 2.843206 5.337318 5.523461 6.270799 5.676357 1.121863 6.491397 6.634232 6.972195 7.610327 4.177505 4.917688 2.942419 3.034708 6.063081 3.427679 2.556630 6.368229 5.368269 5.337359 6.801593 6.961044 6.390825 5.726265 1.795897 1.803146 0.000000 2.871164 5.113160 4.611060 4.290390 5.319017 5.453985 3.461706 5.348176 5.789665 2.191873 4.961570 3.942884 6.037959 1.096013 3.469790 2.187314 4.746420 6.291436 5.530894 6.473654 5.711904 2.808192 4.881661 6.443606 5.678537 6.280446 6.631254 5.104421 4.658346 6.016965 5.041764 5.967379 6.082339 7.093734 0.000000 4.694258 6.128980 5.420049 5.798019 6.988908 6.154853 3.903928 6.876031 6.305482 3.421427 6.504245 3.434541 6.790947 2.172342 2.172308 1.097482 2.756388 7.797156 7.486045 7.235229 5.958219 5.004742 6.622894 7.951832 6.155168 6.392724 7.348858 6.961368 5.972160 7.410242 4.341710 6.882537 6.415590 7.867892 2.502539 0.000000 6.222484 6.799511 5.455901 6.584515 7.877633 6.113081 4.209938 7.922499 5.553075 4.881489 7.120584 2.886989 7.382828 4.533509 2.187245 3.302045 1.107349 8.273942 8.696363 6.945760 5.498967 6.913931 8.157394 8.872762 5.361314 5.086007 6.633875 7.979029 6.457699 7.622850 2.816119 7.936216 6.717484 8.214190 5.433417 3.536394 0.000000 6.271107 6.972408 6.089322 6.992065 8.214440 6.648285 4.632857 8.055077 6.586633 4.871322 7.698944 3.479505 7.428826 4.077799 2.179406 2.660905 1.104260 8.807772 8.937242 7.638205 6.086117 6.836766 8.057084 9.048346 6.469616 6.276353 7.684604 8.406922 7.095033 8.390074 3.831004 7.747934 6.753441 8.393526 4.754588 2.393814 1.783667 0.000000 6.220878 6.133165 5.453648 6.655365 7.713869 5.681960 4.217528 7.411850 5.869508 4.882623 7.539316 2.895735 6.395770 4.527737 2.186964 3.293623 1.107454 8.163046 8.589924 6.589439 4.904893 6.990508 7.590416 8.286248 5.998622 5.335115 6.907811 8.383393 7.097582 8.074037 2.834895 6.864098 5.576181 7.243370 5.423067 3.522375 1.779988 1.783264 0.000000 C15H22N2 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 0 208.17389999999995 AuxInfo=1/0/N:17,9,11,13,16,14,5,8,12,6,15,7,10,3,4,1,2/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:39NNCCCCC3CCC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s2s5;s3;s1s7;s4;s7;s2;s10;s12;s14s15;s15;s5;s5;s6;s6;s1;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7183523 0.3685417 0.3342493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 10103 LenP2D= 33427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.991303476904 -693.106475378635 -0.115171901731 -693.325246910727 -0.218771532092 -693.325746280831 -0.000499370104 -693.332998201986 -0.007251921155 -693.333466770756 -0.000468568770 -693.333484004922 -0.000017234166 -693.333486497292 -0.000002492369 -693.333484307617 0.000002189675 -693.333484881954 -0.000000574337 -693.333484720274 0.000000161680 -693.333485057052 -0.000000336778 -693.333485073043 -0.000000015991 -693.333485073302 -0.000000000259 -693.333485073450 -0.000000000147 -693.333485073467 -0.000000000018 -693.333485073 16 6.896533415509e+02 -4.179421003614e+03 1.511935944162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754967. IVT= 159372 IEndB= 159372 NGot= 2818572288 MDV= 2553786402 LenX= 2553786402 LenY= 2553740165 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606919. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 3.46D+02 9.02D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 8.33D+01 1.27D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 2.43D-01 3.44D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 5.17D-05 4.51D-04. 55 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.07D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 1.19D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 8.43D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.750 15.001 144.565 -0.317 9.925 160.026 360.960 39.907 225.856 2.667 39.275 312.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2478.300S 2017-08-29T06:11:06.000+02:00 -13.98989 -13.97199 -9.94164 -9.91956 -9.91249 -9.91080 -9.90918 -9.90125 -9.89286 -9.88690 -9.88427 -9.88367 -9.88251 -9.88222 -9.88184 -9.88106 -9.87562 -0.85680 -0.82539 -0.75019 -0.72594 -0.70033 -0.66493 -0.65060 -0.64205 -0.61889 -0.59502 -0.58895 -0.56902 -0.52320 -0.51893 -0.49863 -0.46899 -0.45603 -0.43112 -0.42022 -0.41626 -0.39708 -0.39191 -0.37522 -0.36817 -0.36540 -0.35957 -0.35829 -0.35384 -0.35147 -0.34507 -0.33463 -0.32874 -0.32046 -0.31992 -0.31185 -0.30783 -0.29948 -0.29657 -0.28879 -0.27631 -0.27006 -0.25997 -0.23256 -0.19997 -0.14668 -0.13876 -0.01765 0.00390 0.06499 0.07944 0.08279 0.10377 0.10560 0.10800 0.11189 0.11317 0.11941 0.12575 0.13047 0.13186 0.13387 0.14012 0.14756 0.15302 0.15760 0.16058 0.16506 0.16987 0.17222 0.17855 0.18291 0.18712 0.19012 0.19487 0.20102 0.20516 0.20762 0.21537 0.22496 0.23318 0.24310 0.24582 0.24903 0.25493 0.25962 0.26272 0.26422 0.27909 0.28450 0.29089 0.29779 0.31325 0.32144 0.33010 0.33543 0.34491 0.34635 0.34828 0.35874 0.37318 0.37693 0.38218 0.38488 0.39830 0.40565 0.41164 0.41674 0.42084 0.42717 0.42917 0.43960 0.44255 0.45303 0.45887 0.46422 0.48260 0.48824 0.49901 0.50795 0.51418 0.52963 0.54788 0.55668 0.58699 0.59794 0.60630 0.63442 0.63682 0.65345 0.65957 0.68073 0.69473 0.72309 0.74500 0.76459 0.79944 0.80700 0.84755 0.86780 0.87286 0.88473 0.90617 0.91418 0.92588 0.94398 0.95122 0.96395 0.98130 0.98826 1.00635 1.02943 1.03850 1.04994 1.06068 1.06826 1.07795 1.08227 1.09465 1.10799 1.11941 1.13364 1.13800 1.15548 1.16736 1.18398 1.19053 1.21230 1.22050 1.22377 1.25525 1.27910 1.30480 1.33186 1.36147 1.40374 1.44660 1.46629 1.48986 1.61394 1.68322 22.35298 22.50434 22.56559 22.58135 22.59986 22.61509 22.63694 22.64435 22.66224 22.67806 22.70486 22.71904 22.74110 22.78025 22.83175 31.55964 31.59720 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 N N 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 H H -0.436596 -0.051978 0.157210 0.283891 -0.486156 -0.455520 0.302545 -0.361013 -0.777354 0.226403 -0.760454 -0.571588 -0.628048 -0.386325 0.454679 -0.420425 -0.831622 0.201514 0.210400 0.180124 0.219767 0.257666 0.221911 0.178043 0.232791 0.212648 0.204851 0.205041 0.234268 0.218153 0.226618 0.224062 0.225362 0.182890 0.222074 0.220606 0.221455 0.219730 0.222377 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 N N C C C C C C C C C C C C C C C -0.178929 -0.051978 0.157210 0.283891 -0.074242 -0.055628 0.302545 0.038940 -0.127064 0.226403 -0.102993 -0.344970 0.004266 -0.164251 0.454679 -0.199819 -0.168061 0.00000 -8.14309449e-01 -2.99528129e-01 1.50628176e-01 2.11749818e+02 1.50007466e+01 1.44565048e+02 -3.16900979e-01 9.92500094e+00 1.60026246e+02 -12.5575 -6.6138 -0.0006 0.0001 0.0005 11.1362 40.4809 48.2119 70.0402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4695 48.1646 69.9899 114.1619 135.8820 169.8913 197.4753 215.2017 234.8763 237.9752 251.9269 267.5903 285.4295 304.3035 315.7244 326.1263 336.4655 355.4553 368.7155 389.5885 428.5977 447.6271 470.8443 497.6886 523.7140 548.9766 584.6826 596.4343 641.0177 674.6975 722.3718 748.3325 794.1732 801.4491 815.2839 851.2905 888.4664 890.5356 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