Gaussian 09 GINC-KIMIK2031 CBGUSER 000214388 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:9,8,12,13,6,10,11,14,15,5,4,7,16,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40NNCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s6;s7;s7;s1;s1;s10;s11;s2s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13565.inp" -scrdir="/scratch/" chk=000214388.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214388 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 14 14 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 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 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 1.0078250 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 5 12 13 16 39 40 4 5 7 17 6 8 18 19 20 9 21 22 10 11 23 24 25 26 27 28 14 29 15 30 31 32 33 34 35 36 16 37 16 38 1.5009 1.4936 1.493 1.4225 1.0103 1.0104 1.5536 1.5541 1.5138 1.1222 1.5452 1.5348 1.1193 1.1106 1.111 1.5264 1.1076 1.1098 1.4045 1.4033 1.0962 1.0957 1.095 1.0957 1.0951 1.097 1.3934 1.0909 1.394 1.0896 1.0994 1.1016 1.102 1.0991 1.1025 1.1017 1.41 1.086 1.4097 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 16 16 39 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 19 4 4 4 9 9 21 3 3 10 4 4 4 23 23 24 6 6 6 26 26 27 7 7 14 7 7 15 1 1 1 31 31 32 1 1 1 34 34 35 10 10 16 11 11 16 2 2 14 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 13 13 39 40 40 5 7 17 7 17 17 6 8 18 8 18 18 3 19 20 19 20 20 9 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 16 38 38 14 15 15 110.9336 111.0217 110.2742 115.4902 115.4585 111.2707 111.7591 112.1523 107.2045 108.9581 108.1344 108.4921 111.9301 111.0045 108.1463 110.5577 107.1151 107.8944 108.3592 109.8136 112.7067 109.5627 110.6444 105.7141 114.6038 108.7159 109.0357 109.3958 108.9989 105.7167 119.4786 121.6251 118.8826 111.5129 111.537 111.1058 107.5287 107.6726 107.2715 110.949 111.8254 111.3189 107.6192 107.2493 107.6675 121.0107 119.5738 119.4111 121.0404 119.7816 119.178 114.9889 108.7178 109.124 108.3181 108.2479 107.1702 115.1175 108.6954 108.9896 108.6086 108.262 106.8609 119.5942 119.9829 120.4193 119.5727 120.0185 120.4032 119.995 119.9969 119.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 39 39 40 40 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 5 5 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 7 7 29 29 7 7 30 30 10 10 37 37 11 11 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 19 20 3 19 20 31 32 33 31 32 33 34 35 36 34 35 36 14 15 14 15 6 8 18 6 8 18 6 8 18 1 19 20 1 19 20 1 19 20 10 11 10 11 10 11 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 37 16 37 16 38 16 38 2 15 2 15 2 14 2 14 -89.2704 151.0887 33.519 147.7416 28.1008 -89.4689 -65.8107 172.5861 56.0096 57.6077 -63.9956 179.4279 60.069 -61.9837 -178.1054 -63.2981 174.6492 58.5276 -157.8683 26.0458 -25.639 158.2752 174.4941 -61.4454 56.7318 51.7983 175.8588 -65.964 -67.1849 56.8756 175.0528 140.0347 -100.1672 16.0026 -95.4662 24.3319 140.5017 22.2698 142.0679 -101.7623 -131.6744 49.6882 104.0582 -74.5792 -13.4516 167.9111 59.4832 -177.7798 -62.9804 -64.827 57.91 172.7094 177.86 -59.4029 55.3964 58.593 -61.6453 178.72 -176.5687 63.193 -56.4417 -59.7366 -179.9749 60.3904 177.006 56.843 -63.6369 54.6368 -65.5262 173.9939 -60.5104 179.3266 58.8467 -179.3018 -0.0711 -0.6269 178.6038 179.2962 -0.7565 0.6509 -179.4018 -0.0643 -179.3752 -179.2963 1.3929 0.0169 179.1554 -179.9307 -0.7922 -175.3485 0.7414 3.9593 -179.9508 175.3719 -0.718 -3.7632 -179.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9705 LenP2D= 31617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00230 0.00292 0.00449 0.00460 0.00468 0.00492 0.00549 0.00731 0.01001 0.01394 0.01532 0.01795 0.01973 0.02041 0.02056 0.02064 0.02104 0.02119 0.02139 0.02161 0.03313 0.03541 0.04099 0.04569 0.04729 0.04982 0.05111 0.05298 0.05317 0.05438 0.05477 0.05538 0.05621 0.06206 0.06799 0.06885 0.07260 0.07441 0.08831 0.09649 0.12524 0.12822 0.14942 0.15445 0.15836 0.15901 0.15991 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16012 0.16030 0.16041 0.16063 0.16118 0.16599 0.17218 0.17792 0.17953 0.18287 0.20504 0.21986 0.22412 0.22745 0.23002 0.23739 0.24621 0.24985 0.25428 0.28297 0.28523 0.28910 0.29706 0.29951 0.31440 0.31641 0.31807 0.32208 0.32636 0.32685 0.32889 0.33048 0.33376 0.33410 0.33480 0.33538 0.33597 0.33769 0.33784 0.34034 0.34176 0.34183 0.34244 0.34400 0.34674 0.34825 0.35122 0.35296 0.35463 0.38757 0.40705 0.41427 0.43428 0.44498 0.44775 0.45652 0.45917 0.47897 0.51892 RFO step: Lambda=-2.44934345D-07. 1 2 3 0.00172160 0.00000127 0.00000000 0.00001425 0.00001423 0.00001423 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.80206 2.78472 2.78598 2.64555 1.91832 1.91836 2.96672 2.95219 2.89183 2.09597 2.94493 2.93177 2.10362 2.09084 2.11283 2.92135 2.09709 2.08993 2.67587 2.68292 2.08673 2.09095 2.09082 2.08975 2.08925 2.08812 2.66440 2.07336 2.66158 2.07522 2.11992 2.08847 2.08657 2.11919 2.08665 2.08934 2.68966 2.07396 2.69297 2.07443 1.97223 1.97866 1.95779 2.10929 2.10774 2.06614 1.94727 1.98245 1.86793 1.90641 1.87576 1.87942 1.97035 1.95378 1.87857 1.92452 1.85674 1.87405 1.96498 1.88536 1.93294 1.88667 1.92755 1.86232 2.01455 1.88256 1.90261 1.90258 1.89498 1.86065 2.11738 2.12126 2.04381 1.96382 1.94104 1.92572 1.87659 1.87514 1.87800 1.92617 1.95657 1.94192 1.87487 1.87256 1.88844 2.12912 2.07645 2.07749 2.12745 2.08824 2.06749 1.97549 1.91511 1.92580 1.88471 1.87897 1.88083 1.98642 1.91241 1.91256 1.88757 1.87880 1.88315 2.10166 2.09367 2.08784 2.10220 2.09430 2.08668 2.11144 2.10964 2.06210 -1.40444 2.79684 0.76323 2.62633 0.54443 -1.48919 -1.15519 3.02147 0.95161 1.10790 -0.99862 -3.06847 1.12665 -0.98898 -3.05206 -1.13311 3.03444 0.97136 -3.14080 -0.00083 -0.00471 3.13526 2.96492 -1.13425 0.92118 0.80090 2.98491 -1.24284 -1.27091 0.91310 2.96853 2.82135 -1.38069 0.65071 -1.25554 0.82560 2.85701 0.77873 2.85988 -1.39190 -2.25976 0.92420 1.83739 -1.26183 -0.19455 2.98940 1.06885 -3.08243 -1.06863 -1.13094 1.00096 3.01476 3.12544 -1.02584 0.98796 1.12139 -0.98519 -3.06783 -2.95269 1.22391 -0.85873 -0.93674 -3.04333 1.15722 3.11228 1.02317 -1.09421 0.99112 -1.09799 3.06782 -1.02936 -3.11848 1.04734 -3.10765 0.01667 -0.00661 3.11771 3.10823 -0.03703 0.00729 -3.13796 0.00158 3.13751 -3.12272 0.01320 -0.00295 3.13672 -3.14092 -0.00125 -3.14019 0.00298 0.00705 -3.13296 3.14086 -0.00231 0.00118 3.14120 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00006 -0.00007 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00004 -0.00009 -0.00012 -0.00002 0.00003 0.00009 -0.00009 0.00002 -0.00004 -0.00008 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00008 0.00012 -0.00012 -0.00014 -0.00010 -0.00010 0.00021 0.00002 -0.00003 -0.00011 -0.00001 0.00009 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0.00032 0.00038 0.00035 -0.00010 -0.00012 0.00006 0.00007 0.00005 0.00023 0.00004 0.00002 0.00020 0.00041 0.00050 -0.00004 0.00005 -0.00044 -0.00021 0.00003 0.00025 0.00009 0.00000 0.00000 -0.00009 -0.00006 0.00003 -0.00028 -0.00019 -0.00007 -0.00012 0.00002 -0.00003 0.00005 0.00010 -0.00004 0.00001 0.00005 0.00002 0.00005 0.00010 0.00004 0.00003 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00011 0.00002 -0.00003 0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00013 -0.00007 0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00009 0.00005 -0.00012 0.00006 -0.00013 0.00001 0.00003 -0.00004 0.00008 0.00008 -0.00019 0.00004 0.00005 0.00010 -0.00010 -0.00007 0.00002 -0.00007 0.00004 0.00005 0.00003 0.00000 0.00004 -0.00003 -0.00005 -0.00005 0.00008 0.00004 0.00000 -0.00002 0.00006 -0.00010 0.00005 0.00001 0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00005 -0.00004 -0.00004 0.00017 0.00018 0.00018 0.00039 0.00009 0.00011 0.00008 -0.00016 -0.00013 -0.00016 -0.00003 -0.00001 -0.00006 0.00015 0.00017 0.00012 0.00055 0.00067 -0.00073 -0.00061 0.00040 0.00038 0.00041 0.00032 0.00030 0.00032 0.00045 0.00043 0.00046 -0.00027 -0.00041 -0.00045 -0.00023 -0.00038 -0.00042 -0.00029 -0.00044 -0.00048 0.00070 0.00017 0.00068 0.00016 0.00063 0.00011 0.00035 0.00037 0.00038 0.00046 0.00048 0.00049 0.00037 0.00039 0.00040 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00002 0.00004 0.00005 -0.00019 -0.00018 -0.00007 -0.00020 -0.00019 -0.00008 -0.00029 -0.00028 -0.00017 -0.00023 -0.00044 0.00027 0.00006 0.00035 0.00030 -0.00016 -0.00021 -0.00023 -0.00017 -0.00002 0.00004 0.00000 0.00002 0.00005 0.00007 0.00018 0.00006 0.00011 0.00000 -0.00006 0.00005 -0.00009 0.00003 0.00000 0.00001 0.00003 0.00008 0.00006 0.00006 0.00009 -0.00004 -0.00011 -0.00001 0.00001 0.00020 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00007 0.00002 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00008 -0.00004 0.00005 0.00002 0.00000 -0.00003 -0.00014 0.00022 0.00004 0.00005 -0.00006 -0.00012 0.00016 -0.00032 0.00006 0.00003 -0.00005 0.00014 0.00014 -0.00007 -0.00006 0.00014 -0.00017 0.00003 -0.00017 0.00000 0.00002 -0.00005 0.00019 0.00004 -0.00009 0.00006 0.00003 -0.00012 -0.00027 0.00015 0.00015 0.00002 0.00008 0.00008 -0.00034 0.00004 0.00014 0.00016 -0.00006 0.00000 0.00004 -0.00004 -0.00005 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00005 0.00004 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00047 0.00026 0.00030 0.00052 0.00031 0.00035 0.00018 0.00016 0.00019 0.00008 0.00006 0.00010 -0.00007 -0.00010 -0.00008 0.00004 0.00002 0.00003 0.00123 0.00140 -0.00125 -0.00107 0.00107 0.00098 0.00101 0.00095 0.00086 0.00089 0.00095 0.00086 0.00089 -0.00040 -0.00031 -0.00029 -0.00019 -0.00010 -0.00008 -0.00034 -0.00025 -0.00023 0.00127 0.00122 0.00127 0.00122 0.00137 0.00132 0.00155 0.00136 0.00142 0.00183 0.00164 0.00170 0.00168 0.00149 0.00154 0.00032 0.00040 0.00038 0.00031 0.00039 0.00037 0.00035 0.00042 0.00040 -0.00030 -0.00030 -0.00002 -0.00013 -0.00014 0.00014 -0.00025 -0.00026 0.00003 0.00018 0.00006 0.00023 0.00011 -0.00009 0.00009 -0.00013 0.00004 -0.00014 -0.00016 -0.00002 -0.00004 -0.00006 0.00005 -0.00023 -0.00012 0.00011 -0.00006 0.00013 -0.00004 -0.00001 0.00016 -0.00013 0.00004 2.80205 2.78472 2.78601 2.64563 1.91838 1.91843 2.96681 2.95215 2.89172 2.09596 2.94495 2.93196 2.10355 2.09083 2.11281 2.92133 2.09709 2.08995 2.67590 2.68290 2.08674 2.09088 2.09085 2.08973 2.08919 2.08814 2.66440 2.07337 2.66160 2.07524 2.11993 2.08847 2.08659 2.11919 2.08665 2.08934 2.68965 2.07398 2.69297 2.07445 1.97214 1.97861 1.95784 2.10931 2.10774 2.06611 1.94712 1.98267 1.86797 1.90646 1.87571 1.87930 1.97051 1.95346 1.87863 1.92455 1.85669 1.87419 1.96512 1.88529 1.93287 1.88680 1.92738 1.86235 2.01438 1.88256 1.90263 1.90252 1.89517 1.86069 2.11729 2.12132 2.04384 1.96371 1.94078 1.92586 1.87674 1.87517 1.87808 1.92626 1.95622 1.94195 1.87501 1.87272 1.88838 2.12912 2.07649 2.07745 2.12741 2.08832 2.06745 1.97546 1.91510 1.92578 1.88475 1.87901 1.88082 1.98637 1.91239 1.91252 1.88762 1.87884 1.88316 2.10163 2.09367 2.08787 2.10222 2.09429 2.08667 2.11143 2.10962 2.06213 -1.40397 2.79711 0.76353 2.62685 0.54474 -1.48884 -1.15502 3.02163 0.95181 1.10799 -0.99856 -3.06838 1.12658 -0.98908 -3.05214 -1.13307 3.03445 0.97139 -3.13957 0.00057 -0.00596 3.13419 2.96599 -1.13327 0.92219 0.80186 2.98578 -1.24195 -1.26996 0.91396 2.96942 2.82095 -1.38101 0.65042 -1.25573 0.82550 2.85693 0.77840 2.85963 -1.39213 -2.25849 0.92542 1.83866 -1.26062 -0.19318 2.99073 1.07040 -3.08107 -1.06722 -1.12911 1.00261 3.01646 3.12712 -1.02435 0.98950 1.12172 -0.98479 -3.06745 -2.95238 1.22430 -0.85836 -0.93640 -3.04290 1.15762 3.11198 1.02286 -1.09423 0.99099 -1.09813 3.06796 -1.02961 -3.11873 1.04736 -3.10746 0.01674 -0.00638 3.11782 3.10814 -0.03694 0.00716 -3.13792 0.00145 3.13735 -3.12274 0.01316 -0.00301 3.13677 -3.14115 -0.00137 -3.14008 0.00292 0.00719 -3.13300 3.14084 -0.00216 0.00105 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.008061 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.641593e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 5 12 13 16 39 40 4 5 7 17 6 8 18 19 20 9 21 22 10 11 23 24 25 26 27 28 14 29 15 30 31 32 33 34 35 36 16 37 16 38 1.4828 1.4736 1.4743 1.4 1.0151 1.0152 1.5699 1.5622 1.5303 1.1091 1.5584 1.5514 1.1132 1.1064 1.1181 1.5459 1.1097 1.1059 1.416 1.4197 1.1042 1.1065 1.1064 1.1058 1.1056 1.105 1.4099 1.0972 1.4084 1.0982 1.1218 1.1052 1.1042 1.1214 1.1042 1.1056 1.4233 1.0975 1.4251 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 16 16 39 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 19 4 4 4 9 9 21 3 3 10 4 4 4 23 23 24 6 6 6 26 26 27 7 7 14 7 7 15 1 1 1 31 31 32 1 1 1 34 34 35 10 10 16 11 11 16 2 2 14 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 13 13 39 40 40 5 7 17 7 17 17 6 8 18 8 18 18 3 19 20 19 20 20 9 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 16 38 38 14 15 15 113.0003 113.3688 112.1731 120.8532 120.7648 118.3813 111.5703 113.5862 107.0247 109.2292 107.4733 107.6831 112.8929 111.9432 107.6344 110.2668 106.3835 107.375 112.5851 108.023 110.7491 108.098 110.4403 106.7033 115.4252 107.8626 109.0117 109.0097 108.5744 106.6075 121.3171 121.5393 117.1015 112.5188 111.2136 110.3354 107.5209 107.4378 107.6014 110.3616 112.1029 111.2635 107.422 107.2897 108.1995 121.9894 118.972 119.0313 121.894 119.6475 118.4582 113.1873 109.7276 110.3401 107.986 107.6573 107.7635 113.8132 109.5728 109.5814 108.1495 107.6475 107.8965 120.4165 119.9585 119.6243 120.4473 119.9947 119.5579 120.9765 120.8736 118.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 39 39 40 40 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 5 5 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 7 7 29 29 7 7 30 30 10 10 37 37 11 11 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 19 20 3 19 20 31 32 33 31 32 33 34 35 36 34 35 36 14 15 14 15 6 8 18 6 8 18 6 8 18 1 19 20 1 19 20 1 19 20 10 11 10 11 10 11 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 37 16 37 16 38 16 38 2 15 2 15 2 14 2 -80.4684 160.2474 43.7297 150.4777 31.1934 -85.3243 -66.1877 173.1175 54.5235 63.4782 -57.2166 -175.8106 64.5523 -56.6646 -174.8704 -64.9226 173.8605 55.6547 -179.9548 -0.0477 -0.2698 179.6373 169.8774 -64.988 52.7797 45.8884 171.0229 -71.2094 -72.8179 52.3167 170.0843 161.6514 -79.1079 37.2831 -71.9372 47.3034 163.6945 44.6182 163.8588 -79.7501 -129.4747 52.9525 105.2749 -72.2978 -11.1471 171.2802 61.2405 -176.6103 -61.2281 -64.7983 57.3509 172.7331 179.0745 -58.7763 56.6059 64.251 -56.4473 -175.7738 -169.1768 70.1248 -49.2017 -53.6715 -174.3698 66.3036 178.3204 58.6231 -62.6935 56.787 -62.9103 175.7731 -58.9781 -178.6755 60.008 -178.0549 0.9552 -0.3788 178.6314 178.0884 -2.1215 0.4177 -179.7921 0.0908 179.7659 -178.9188 0.7563 -0.1688 179.7207 -179.9614 -0.0719 -179.9196 0.1709 0.4042 -179.5054 179.9578 -0.1326 0.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.620433 2.764849 4.024154 3.685637 4.165046 2.171164 4.985178 3.856196 1.097174 3.416780 3.882981 4.665112 2.166366 3.906752 3.445695 2.354668 4.739836 4.221991 4.586576 5.273412 4.021804 5.458929 4.734536 5.889500 4.523234 4.433662 2.854686 0.000000 4.236261 4.614411 2.785790 2.927493 3.185447 3.395461 2.182674 4.361183 4.632077 3.421664 1.098158 5.480901 4.789871 3.908562 2.159566 3.443359 3.833002 2.369710 2.564111 3.886802 3.979045 2.817513 4.601862 5.079982 4.878891 5.238867 5.394893 4.588878 4.334657 0.000000 2.175264 8.648471 3.799391 4.728947 2.830772 6.058060 4.895399 4.408707 6.226555 5.321666 5.901530 1.121812 2.789145 6.564616 7.046557 7.357184 3.504884 5.184722 3.693988 2.540420 6.783267 6.588014 3.831451 4.194579 5.433240 7.321030 6.014261 5.833066 4.924410 6.009925 0.000000 2.119525 7.876909 4.111304 5.430151 3.413244 6.534104 4.738751 5.492472 6.490163 4.693079 5.849899 1.105171 2.680073 5.750277 6.736129 6.712038 3.649799 5.985881 4.206003 3.690687 7.447622 6.870670 5.180208 5.159184 6.585111 7.509928 6.448335 5.812476 4.137197 6.258464 1.801534 0.000000 2.126464 7.608592 2.886514 3.991748 2.689335 5.003013 3.864507 3.916971 4.852779 4.004418 5.133922 1.104167 3.403186 5.309882 6.213478 6.308876 2.169098 4.743654 3.747102 2.841562 5.872340 5.504997 3.806596 3.444239 4.990473 5.898423 4.705109 4.284150 3.392410 5.490265 1.796964 1.784708 0.000000 2.183153 7.957054 4.345056 5.368575 2.833987 6.809811 4.930154 5.571962 7.450368 5.555212 5.371074 2.809689 1.121427 6.464304 6.304623 6.819827 4.674216 5.318587 2.833333 2.911880 7.525294 7.002044 4.877177 5.843366 6.540460 8.502689 7.565004 7.067386 5.619969 5.312301 2.689232 3.144444 3.828655 0.000000 2.117425 6.291672 3.917419 5.123752 2.700923 6.356361 3.927536 5.815690 7.067217 4.455944 4.118978 3.395520 1.104207 5.088866 4.793300 5.257215 4.439825 4.994019 2.296295 3.371612 7.172358 6.267638 5.390065 6.168213 6.787327 8.017332 7.440121 6.585307 4.776911 4.222991 3.813527 3.661369 4.225305 1.802310 0.000000 2.118606 7.215765 4.583461 5.953218 3.417838 7.186087 4.789152 6.379206 7.578848 4.950358 5.390088 2.666090 1.105629 5.669573 6.060831 6.204057 4.692629 6.102447 3.558785 3.926337 8.079791 7.249474 5.919625 6.448247 7.443309 8.576167 7.793780 6.953622 4.886791 5.679590 3.100342 2.421434 3.664833 1.797715 1.786621 0.000000 5.315564 2.697624 4.744974 5.861951 5.555583 5.685130 3.458965 7.118093 5.511209 2.176666 3.907994 6.016359 6.059709 1.097495 3.441811 2.185082 4.698128 6.305353 5.684606 6.610791 6.722886 5.082018 7.627899 7.033871 7.914221 5.805567 6.355311 4.579856 2.490487 5.006025 7.102274 6.061617 5.749944 7.140703 5.794801 6.124188 0.000000 5.822832 2.696277 4.750169 5.161991 5.225523 5.143825 3.461005 6.687413 6.081264 3.907441 2.175918 7.147441 6.144947 3.441328 1.097742 2.186145 5.584881 4.771833 4.572978 6.133441 5.757991 4.190041 7.028996 7.265833 7.184992 6.383134 7.060731 5.825174 5.004463 2.480564 7.886552 7.664601 7.187385 6.887647 5.333318 6.765176 4.354372 0.000000 7.176457 1.015130 6.390964 7.073899 6.977537 6.826982 4.879504 8.606581 7.340533 4.563549 4.074543 8.380483 7.468605 3.378550 2.675042 2.109035 6.941588 6.940483 6.500125 8.019639 7.562630 5.823113 9.042588 8.969422 9.181350 7.457478 8.387027 6.831742 5.513331 4.771954 9.304451 8.631823 8.371573 8.401750 6.688827 7.778616 3.709522 2.481821 0.000000 7.016563 1.015155 6.389524 7.289426 7.078695 6.997496 4.878961 8.744212 7.158834 4.075391 4.563076 8.016482 7.439892 2.674531 3.378743 2.108163 6.673546 7.414684 6.842031 8.169978 7.875826 6.101605 9.235146 8.895500 9.418954 7.267031 8.158752 6.441507 4.780313 5.508474 9.047598 8.104851 7.914138 8.485208 6.839950 7.562032 2.483119 3.708199 1.743763 0.000000 0.5693693 0.3780109 0.2698190 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9703 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.075563329778 -656.193380934665 -0.117817604887 -656.432770602826 -0.239389668160 -656.433363660688 -0.000593057862 -656.452149033476 -0.018785372788 -656.452659578402 -0.000510544926 -656.452679241996 -0.000019663593 -656.452684200319 -0.000004958324 -656.452658323325 0.000025876995 -656.452658431602 -0.000000108277 -656.452658665919 -0.000000234317 -656.452658823975 -0.000000158056 -656.452658832893 -0.000000008919 -656.452658833127 -0.000000000234 -656.452658833163 -0.000000000036 -656.452658833142 0.000000000021 -656.452658833 16 6.534001094040e+02 -3.817655234659e+03 1.361387248731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15120393e-01 -6.10688941e-01 -3.79967489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 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 1 1 0.010403598 -0.011488491 -0.015362069 0.009738546 -0.006576468 -0.000724596 0.004893718 0.004448418 -0.000886184 -0.000590367 0.001759423 -0.005451618 -0.003291115 -0.002121108 0.007904855 -0.006096081 0.004527210 -0.008793176 0.010157506 -0.000106806 0.009918192 0.001327527 -0.000333934 -0.002399498 -0.000812812 0.000281149 0.004203014 0.002750244 -0.001146529 0.003997014 0.002648866 -0.000193382 -0.004665883 -0.014819911 0.004710409 0.010104288 -0.009592585 0.005763747 0.012368793 -0.003832599 -0.000176402 -0.000264001 -0.001117530 -0.000127200 -0.000826862 -0.019864759 0.004849381 0.000895647 -0.001546489 -0.003143631 -0.009739776 0.001299993 0.000225183 0.003804788 0.000975928 -0.000235285 0.004970530 0.003212606 -0.003405770 0.000508671 0.001603444 0.000667294 -0.000603371 0.001761392 -0.000162537 0.000950069 0.004144211 -0.003023300 -0.001552113 0.001371399 -0.000273797 0.006526197 0.002912788 0.005603545 -0.003624255 -0.002214837 0.005627479 0.001450443 0.006058912 0.000619826 0.002401090 -0.003054217 -0.002934643 0.002914873 0.002468920 -0.000517907 0.002526188 0.002462285 0.000856558 -0.004239789 0.006231543 -0.002919454 -0.009045023 0.000586506 -0.002118326 0.001709876 0.000839331 0.001663771 -0.000128762 0.007746683 -0.001968421 -0.008037813 -0.000876292 0.000343943 -0.001590828 0.001423009 -0.001888704 0.001918924 -0.005251001 -0.000893160 0.005344350 -0.004442726 0.001491353 -0.006162445 -0.004117330 0.003351070 -0.011631967 -0.005498303 -0.001034502 0.011312222 0.019864759 0.005335453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.436727837186 -656.462830547250 -0.026102710064 -656.462757277215 0.000073270035 -656.462917354890 -0.000160077675 -656.462919415121 -0.000002060231 -656.462922424813 -0.000003009691 -656.463022426676 -0.000100001863 -656.463022778285 -0.000000351610 -656.463022680202 0.000000098083 -656.463022832716 -0.000000152514 -656.463022836300 -0.000000003584 -656.463022836511 -0.000000000210 -656.463022836524 -0.000000000013 -656.463022836513 0.000000000011 -656.463022837 14 6.528697382929e+02 -3.802822056389e+03 1.354386456963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 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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 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15937 0.83096 0.83055 0.72540 1.15487 0.90157 0.95950 0.32807 0.06927 0.11515 1.15902 0.83143 0.80879 0.75536 0.94619 1.22962 0.98101 0.19869 0.57455 0.21678 1.17432 0.81392 0.72008 0.65247 0.86077 0.85451 0.90492 0.03236 0.03757 0.18460 1.17437 0.81411 0.72174 0.58812 0.84793 0.85417 0.89321 0.01281 0.03788 0.10614 1.17437 0.81406 0.72780 0.68013 0.92713 0.82738 0.86249 0.22249 0.05608 0.13877 1.17431 0.81420 0.72250 0.64457 0.91954 0.86876 0.86101 0.17534 0.11465 0.08432 1.17436 0.81393 0.75011 0.40378 0.89520 0.79271 0.90425 -0.17632 0.18675 -0.34549 1.17426 0.81428 0.72306 0.71207 0.87134 0.91645 0.91428 0.15523 0.23826 0.24086 1.17424 0.81437 0.72335 0.69136 0.91656 0.91489 0.87275 0.23684 0.23559 0.14724 1.17441 0.81400 0.75381 0.55443 0.91984 0.75890 0.92777 0.11010 0.24400 0.18546 1.17437 0.81400 0.74870 0.54772 0.92024 0.76883 0.92728 0.08100 0.25992 0.16845 1.17430 0.81433 0.73400 0.68630 0.86577 0.94585 0.86230 0.16546 0.22778 0.14804 1.17431 0.81433 0.73503 0.68295 0.93252 0.82973 0.90921 0.21376 0.12442 0.20428 1.17431 0.81414 0.74226 0.54104 0.91838 0.81623 0.89977 0.15480 0.27993 0.08816 1.17431 0.81413 0.74162 0.54832 0.91767 0.81529 0.90137 0.15021 0.27690 0.10432 1.17444 0.81412 0.76751 0.32056 0.82312 0.78445 0.94764 -0.07290 0.17717 -0.22465 0.51762 0.27814 0.51806 0.29381 0.51720 0.26459 0.51480 0.29287 0.51512 0.30242 0.51454 0.25247 0.51340 0.27442 0.51144 0.27571 0.51091 0.27512 0.51126 0.27718 0.51278 0.27166 0.51298 0.24966 0.51712 0.26382 0.51806 0.26000 0.50848 0.30724 0.51362 0.26396 0.51524 0.26315 0.50929 0.30933 0.51372 0.25235 0.51340 0.27000 0.51598 0.27459 0.51614 0.27458 0.49665 0.20396 0.49654 0.20348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N 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 H H -0.074710 -0.701423 -0.235529 -0.050489 -0.430711 -0.379195 0.600722 -0.760082 -0.727195 -0.442730 -0.410517 -0.624125 -0.620524 -0.429024 -0.444150 0.488557 0.204242 0.188133 0.218204 0.192333 0.182459 0.232986 0.212177 0.212848 0.213969 0.211559 0.215553 0.237364 0.219065 0.221941 0.184285 0.222419 0.221606 0.181375 0.233936 0.216601 0.209430 0.209280 0.299385 0.299974 0.00000 -4.92188104e-01 -1.77141061e-01 -1.73656565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2510 -0.4502 -0.4414 1.4009 -81.4645 -102.7448 -94.0695 -0.8872 1.0034 -1.2538 11.2951 -9.9852 -1.3099 -0.8872 1.0034 -1.2538 -163.8812 -19.0519 -10.6998 1.5341 -8.6363 -4.4797 -29.6045 -4.8403 -3.7200 1.3313 -2604.7064 -2113.9622 -622.7743 54.3019 -39.2053 32.3435 9.5293 -43.5391 12.3296 -947.3297 -574.4423 -471.8283 -10.3206 -17.8038 12.4378 0 -656.4630228 5.131E-9 9.557E-6 8.3976182,-7.4237711,-0.9738471,-0.6596113,0.7460346,-0.9321809 C01 [X(C14H24N2)] -0.4921881 -0.1771411 -0.1736566 @ -0.000003747 -0.000017599 0.000001131 0.000017657 0.000011896 -0.000008572 -0.000001867 -0.000017923 0.000019411 -0.000020950 0.000014510 0.000000213 -0.000001404 0.000032785 0.000007958 -0.000003922 0.000030910 0.000019618 0.000010046 -0.000021263 -0.000015133 -0.000007768 -0.000003438 -0.000007601 0.000013664 -0.000002269 0.000019868 0.000002810 0.000016244 0.000001532 0.000015106 -0.000010083 0.000000421 0.000000904 0.000007216 0.000011281 0.000000735 -0.000004290 -0.000006126 -0.000006604 -0.000000473 -0.000003916 0.000001497 0.000001830 0.000000291 0.000001786 -0.000009749 -0.000004608 -0.000011150 -0.000004114 0.000006865 -0.000007775 0.000006607 -0.000003900 -0.000000624 -0.000009658 0.000008247 -0.000003201 -0.000004322 0.000007717 -0.000000858 0.000003440 -0.000000880 -0.000001965 -0.000003467 -0.000011467 0.000004577 0.000006597 -0.000006268 0.000008000 -0.000017919 -0.000004376 0.000004616 0.000007613 -0.000001848 -0.000003147 0.000008457 -0.000009823 -0.000004890 -0.000013067 -0.000012327 -0.000002143 -0.000001662 -0.000011000 -0.000003092 -0.000002880 0.000005587 0.000011639 -0.000001216 -0.000009169 0.000004028 0.000003474 0.000001918 -0.000004461 0.000004762 0.000005088 -0.000004312 0.000006467 0.000006668 0.000010235 0.000002822 0.000007285 0.000001125 0.000003152 0.000005436 0.000001341 0.000003913 0.000010801 -0.000003515 -0.000003797 0.000000889 0.000000645 -0.000005202 -0.000012096 -0.000005403 -0.000007898 -0.000022186 -0.000007614 -0.000010404 0.000003071 196.16319999999996 AuxInfo=1/0/N:9,8,12,13,6,10,11,14,15,5,4,7,16,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40NNCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s6;s7;s7;s1;s1;s10;s11;s2s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214388 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:9,8,12,13,6,10,11,14,15,5,4,7,16,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40NNCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s6;s7;s7;s1;s1;s10;s11;s2s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8255.inp" -scrdir="/scratch/" chk=000214388-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214388 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 14 14 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 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 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 1.0078250 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000055 0.118859 0.027385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.1028232193 208 480 208 61 61 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:9,8,12,13,6,10,11,14,15,5,4,7,16,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40NNCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s6;s7;s7;s1;s1;s10;s11;s2s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.562387 0.000000 2.533476 5.810576 0.000000 3.890788 6.619840 1.569921 0.000000 1.482784 6.468110 1.562231 2.590089 0.000000 5.133838 6.377629 2.607048 1.558392 3.980392 0.000000 3.111643 4.280765 1.530290 2.594033 2.521324 3.000093 0.000000 4.326698 8.118094 2.586867 1.551424 3.135896 2.551561 3.956400 0.000000 5.529191 6.732746 3.181633 2.624320 4.677265 1.545909 3.556116 3.154653 0.000000 3.566183 3.742224 2.568943 3.758236 3.508893 3.866447 1.416009 4.983021 3.913023 0.000000 3.979339 3.741596 2.574950 3.138925 3.213163 3.423794 1.419739 4.641616 4.361054 2.419186 0.000000 1.473609 7.673506 3.215667 4.422554 2.465303 5.618969 4.091435 4.423202 5.700122 4.327309 5.193951 0.000000 1.474279 6.964803 3.798048 5.051256 2.471097 6.362936 4.135295 5.495274 6.915273 4.590152 4.648829 2.446398 0.000000 4.665134 2.456990 3.875029 4.942904 4.698565 4.844228 2.471504 6.282229 4.911588 1.409938 2.810566 5.534310 5.429466 0.000000 4.990431 2.457272 3.877619 4.483643 4.478668 4.493528 2.472323 6.010652 5.277431 2.809740 1.408446 6.241151 5.479212 2.443442 0.000000 5.301429 1.399964 4.410649 5.259580 5.118173 5.127590 2.880802 6.741033 5.533342 2.458801 2.459414 6.407563 5.847253 1.423304 1.425061 0.000000 2.646991 6.239774 1.109140 2.171284 2.170554 2.922448 2.145483 2.729905 2.933508 2.616920 3.452513 2.831781 4.092204 4.024393 4.615815 4.865527 0.000000 4.192490 6.633257 2.182359 1.113187 2.743976 2.155553 2.912308 2.162768 3.536028 4.263311 2.958174 4.963913 5.100270 5.290871 4.296492 5.325058 3.073779 0.000000 2.106662 6.128837 2.176842 2.970373 1.106427 4.298375 2.634516 3.754507 5.250438 3.772520 2.807555 3.376053 2.511968 4.734990 3.999864 4.848752 3.062005 2.712129 0.000000 2.150204 7.539781 2.215987 2.682409 1.118059 4.216313 3.482309 2.668001 4.936615 4.514311 4.121803 2.628484 2.960341 5.761499 5.455062 6.179427 2.654610 2.793396 1.784750 0.000000 6.019241 7.210586 3.543269 2.172791 4.749870 1.109732 4.021579 2.740460 2.176912 4.955305 4.231035 6.476028 7.192953 5.869947 5.264810 6.021463 3.899064 2.446036 4.988941 4.797409 0.000000 5.322956 5.437815 2.850792 2.185086 4.224165 1.105946 2.656824 3.501826 2.168444 3.477460 2.743390 6.027192 6.447373 4.195173 3.602092 4.264329 3.344779 2.447327 4.328995 4.682824 1.776564 0.000000 4.016609 8.581257 2.903291 2.222276 2.859340 3.525344 4.362133 1.104248 4.211458 5.453589 4.987283 4.081285 4.999380 6.769199 6.394136 7.193572 3.137548 2.491253 3.445367 2.049478 3.710793 4.360682 0.000000 4.395041 8.376094 2.822739 2.207605 3.495685 2.895512 4.208040 1.106481 2.920759 4.969523 5.153476 4.168202 5.699662 6.326834 6.472172 6.998328 2.506258 3.097016 4.334627 3.092253 3.226926 3.909851 1.783070 0.000000 5.407429 8.757496 3.545908 2.196384 4.149820 2.713076 4.771723 1.106417 3.378028 5.830021 5.281881 5.514731 6.524756 7.060478 6.608791 7.418481 3.736458 2.542532 4.629202 3.635209 2.437743 3.711934 1.782070 1.785737 0.000000 6.560712 6.887510 4.186273 3.568133 5.712476 2.191433 4.311423 4.125597 1.105846 4.524944 4.942870 6.763090 7.929562 5.293648 5.657056 5.829520 3.981894 4.339644 6.206072 6.007523 2.497599 2.503104 5.211548 3.923073 4.150971 0.000000 5.715630 7.753899 3.562658 2.907050 4.896134 2.213221 4.292943 2.852588 1.105584 4.675443 5.211052 5.633585 7.140613 5.799174 6.241706 6.516472 3.122071 3.898545 5.612418 4.937699 2.563076 3.106587 3.902055 2.334515 2.987744 1.782505 0.000000 5.003799 6.116113 2.893459 2.924636 4.407721 2.202229 3.052092 3.613105 1.104984 3.069914 4.080673 5.150696 6.410374 4.087133 4.898026 4.918705 2.433525 3.896740 5.043780 4.850049 3.105418 2.522934 4.548544 3.250713 4.109016 1.780510 1.790645 0.000000 3.492894 4.620433 2.764849 4.024154 3.685637 4.165045 2.171165 4.985177 3.856196 1.097175 3.416780 3.882981 4.665112 2.166367 3.906753 3.445695 2.354667 4.739836 4.221991 4.586576 5.273412 4.021803 5.458929 4.734536 5.889500 4.523233 4.433662 2.854685 0.000000 4.236261 4.614411 2.785790 2.927492 3.185447 3.395460 2.182673 4.361183 4.632076 3.421663 1.098158 5.480902 4.789871 3.908562 2.159566 3.443359 3.833002 2.369709 2.564112 3.886801 3.979044 2.817513 4.601862 5.079982 4.878891 5.238867 5.394893 4.588878 4.334657 0.000000 2.175263 8.648470 3.799390 4.728947 2.830771 6.058059 4.895399 4.408707 6.226555 5.321666 5.901530 1.121811 2.789144 6.564616 7.046557 7.357183 3.504883 5.184722 3.693987 2.540421 6.783266 6.588014 3.831451 4.194579 5.433241 7.321030 6.014261 5.833067 4.924409 6.009924 0.000000 2.119525 7.876910 4.111304 5.430152 3.413244 6.534104 4.738751 5.492472 6.490164 4.693079 5.849899 1.105171 2.680073 5.750277 6.736130 6.712037 3.649799 5.985881 4.206002 3.690688 7.447622 6.870670 5.180208 5.159185 6.585112 7.509929 6.448336 5.812476 4.137197 6.258464 1.801534 0.000000 2.126464 7.608592 2.886514 3.991748 2.689335 5.003012 3.864507 3.916971 4.852780 4.004418 5.133922 1.104166 3.403185 5.309882 6.213478 6.308875 2.169098 4.743654 3.747100 2.841562 5.872339 5.504997 3.806596 3.444240 4.990473 5.898423 4.705109 4.284150 3.392410 5.490264 1.796964 1.784709 0.000000 2.183154 7.957054 4.345056 5.368575 2.833987 6.809810 4.930154 5.571961 7.450368 5.555212 5.371074 2.809689 1.121428 6.464304 6.304624 6.819826 4.674216 5.318586 2.833332 2.911880 7.525293 7.002044 4.877177 5.843366 6.540460 8.502688 7.565004 7.067386 5.619969 5.312301 2.689232 3.144444 3.828654 0.000000 2.117425 6.291672 3.917419 5.123752 2.700923 6.356360 3.927536 5.815690 7.067217 4.455945 4.118979 3.395520 1.104207 5.088866 4.793300 5.257215 4.439825 4.994019 2.296295 3.371612 7.172358 6.267638 5.390065 6.168213 6.787328 8.017332 7.440121 6.585307 4.776912 4.222991 3.813526 3.661369 4.225305 1.802310 0.000000 2.118606 7.215765 4.583461 5.953218 3.417838 7.186086 4.789151 6.379206 7.578848 4.950358 5.390088 2.666090 1.105629 5.669573 6.060831 6.204057 4.692628 6.102447 3.558785 3.926337 8.079790 7.249474 5.919625 6.448247 7.443309 8.576166 7.793780 6.953622 4.886790 5.679590 3.100341 2.421433 3.664832 1.797716 1.786621 0.000000 5.315564 2.697625 4.744974 5.861952 5.555584 5.685129 3.458965 7.118093 5.511209 2.176666 3.907994 6.016360 6.059708 1.097495 3.441812 2.185082 4.698128 6.305354 5.684607 6.610790 6.722886 5.082018 7.627899 7.033871 7.914220 5.805567 6.355311 4.579856 2.490487 5.006025 7.102274 6.061617 5.749944 7.140703 5.794802 6.124187 0.000000 5.822833 2.696277 4.750169 5.161991 5.225523 5.143825 3.461004 6.687413 6.081264 3.907441 2.175917 7.147442 6.144947 3.441328 1.097741 2.186146 5.584881 4.771832 4.572979 6.133441 5.757991 4.190041 7.028996 7.265833 7.184992 6.383134 7.060731 5.825174 5.004464 2.480564 7.886551 7.664601 7.187385 6.887647 5.333318 6.765176 4.354372 0.000000 7.176457 1.015130 6.390965 7.073899 6.977538 6.826981 4.879504 8.606581 7.340533 4.563548 4.074543 8.380484 7.468605 3.378549 2.675042 2.109035 6.941588 6.940483 6.500126 8.019639 7.562630 5.823113 9.042589 8.969422 9.181350 7.457478 8.387027 6.831742 5.513331 4.771955 9.304451 8.631823 8.371573 8.401750 6.688827 7.778616 3.709522 2.481821 0.000000 7.016562 1.015155 6.389524 7.289426 7.078695 6.997496 4.878960 8.744212 7.158833 4.075390 4.563076 8.016482 7.439892 2.674530 3.378743 2.108163 6.673546 7.414684 6.842031 8.169978 7.875826 6.101604 9.235145 8.895500 9.418954 7.267031 8.158752 6.441506 4.780313 5.508474 9.047597 8.104851 7.914137 8.485208 6.839950 7.562031 2.483118 3.708199 1.743763 0.000000 C14H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:9,8,12,13,6,10,11,14,15,5,4,7,16,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40NNCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s6;s7;s7;s1;s1;s10;s11;s2s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5693693 0.3780108 0.2698190 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= 10440 NPrTT= 51768 LenC2= 9703 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.096677844401 -656.207464601965 -0.110786757564 -656.439215443258 -0.231750841293 -656.436504745981 0.002710697277 -656.462440973355 -0.025936227373 -656.462958614599 -0.000517641245 -656.462980113419 -0.000021498820 -656.462985759560 -0.000005646140 -656.463020092903 -0.000034333344 -656.463020086229 0.000000006675 -656.463020487246 -0.000000401017 -656.463020658864 -0.000000171618 -656.463020664757 -0.000000005893 -656.463020664985 -0.000000000227 -656.463020665032 -0.000000000048 -656.463020665040 -0.000000000008 -656.463020665 16 6.528697609614e+02 -3.802821869242e+03 1.354386264396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.35D+02 1.24D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 7.79D+01 1.95D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.79D-01 4.31D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 7.38D-05 1.56D-03. 53 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 3.89D-09 6.74D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.48D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 3.61D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.681 8.829 143.214 -0.509 -5.057 147.634 353.492 20.999 202.134 1.795 -18.870 293.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3015.900S 2017-11-25T09:54:05.000+01:00 -13.99593 -13.97567 -9.93573 -9.90433 -9.90050 -9.89921 -9.89082 -9.88853 -9.88577 -9.88534 -9.88378 -9.88345 -9.88271 -9.87452 -9.87246 -9.86732 -0.82674 -0.82300 -0.75184 -0.72050 -0.67116 -0.65662 -0.64047 -0.62553 -0.62386 -0.57938 -0.55499 -0.54014 -0.52301 -0.50264 -0.47512 -0.46156 -0.45677 -0.42024 -0.41313 -0.40041 -0.39444 -0.38707 -0.37557 -0.37211 -0.36593 -0.35544 -0.34552 -0.33625 -0.33061 -0.32840 -0.32403 -0.31913 -0.31789 -0.31237 -0.30505 -0.29473 -0.28418 -0.27596 -0.26504 -0.25989 -0.25482 -0.24249 -0.20630 -0.15515 -0.14545 -0.01920 0.00009 0.06588 0.08386 0.08975 0.09341 0.09689 0.10857 0.11152 0.11536 0.11781 0.12333 0.12594 0.13558 0.14080 0.14573 0.15625 0.15818 0.15934 0.16850 0.17100 0.17329 0.17992 0.18281 0.18672 0.19190 0.19726 0.20240 0.21035 0.21427 0.22023 0.22569 0.23664 0.23974 0.24131 0.25051 0.25451 0.26112 0.26604 0.27637 0.28481 0.29135 0.30679 0.31140 0.31436 0.31773 0.32646 0.32854 0.33244 0.35072 0.35509 0.35809 0.36534 0.37570 0.38054 0.38681 0.38838 0.39364 0.40959 0.41998 0.42577 0.42923 0.43115 0.44268 0.45243 0.45525 0.46060 0.46900 0.47250 0.48418 0.49603 0.50916 0.51129 0.53021 0.54060 0.55231 0.56633 0.57786 0.62716 0.63851 0.64847 0.66118 0.66722 0.67733 0.70150 0.73165 0.75125 0.78302 0.80797 0.81824 0.83654 0.87708 0.90541 0.90943 0.91697 0.92097 0.94380 0.96385 0.96821 0.98122 0.99941 1.00787 1.02516 1.03499 1.05533 1.06355 1.07413 1.08668 1.09987 1.11424 1.12602 1.13665 1.14018 1.15002 1.15783 1.17772 1.19101 1.20037 1.22271 1.22691 1.24992 1.28388 1.30378 1.35400 1.37067 1.38987 1.40869 1.43792 1.50186 1.51765 1.56490 22.34568 22.51950 22.54840 22.57110 22.60063 22.60815 22.63064 22.64073 22.68226 22.68859 22.69593 22.73514 22.75001 22.81250 31.50532 31.54785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N 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 H H -0.074833 -0.701336 -0.235909 -0.050735 -0.430239 -0.379187 0.601185 -0.760000 -0.727242 -0.443069 -0.410296 -0.624213 -0.620463 -0.429023 -0.444170 0.488441 0.204269 0.188181 0.218101 0.192282 0.182488 0.233005 0.212165 0.212851 0.213978 0.211568 0.215573 0.237381 0.219068 0.221924 0.184285 0.222426 0.221625 0.181363 0.233902 0.216586 0.209415 0.209287 0.299389 0.299975 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 N N C C C C C C C C C C C C C C -0.074833 -0.101972 -0.031640 0.137446 -0.019856 0.036306 0.601185 -0.121006 -0.062719 -0.224001 -0.188372 0.004123 0.011388 -0.219608 -0.234883 0.488441 0.00000 -4.81976876e-01 -2.13714920e-01 -1.60631139e-01 2.09680591e+02 8.82860107e+00 1.43214286e+02 -5.09032541e-01 -5.05678674e+00 1.47633573e+02 -13.9979 -4.8619 -0.0007 -0.0006 -0.0004 6.7337 24.9524 32.5537 35.4702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2093 32.2839 35.1026 44.0801 77.6797 95.2904 127.0052 167.0361 177.8675 199.2717 211.2939 224.5056 233.3175 250.1371 273.0863 292.9343 300.2482 328.3785 346.2027 353.8137 371.8268 399.1630 410.4235 416.5478 453.5836 472.0238 527.6338 544.1899 583.2235 638.9313 730.6794 743.4315 774.4355 786.0982 814.2815 822.3956 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