Gaussian 09 GINC-KIMIK2034 CBGUSER 000185260 EM64L-G09RevD.01 10-Oct-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 232.19529999999992 0 1 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3348.inp" -scrdir="/scratch/" chk=000185260.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 000185260 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 3 4 8 13 16 17 5 20 21 6 22 23 7 24 25 7 26 27 28 29 9 30 31 10 32 33 11 12 14 34 15 35 14 15 36 37 18 38 19 39 19 40 41 1.5008 1.5015 1.5 1.4323 1.4089 1.4089 1.5377 1.1117 1.1113 1.538 1.111 1.1117 1.5336 1.1087 1.1046 1.5336 1.1047 1.1088 1.1062 1.1055 1.5423 1.1105 1.1123 1.5014 1.1086 1.1117 1.4038 1.4041 1.3946 1.0897 1.3942 1.0904 1.4068 1.4071 1.0893 1.0894 1.3904 1.0728 1.3904 1.0728 1.4288 1.0711 1.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 13 13 16 1 1 1 5 5 20 1 1 1 6 6 22 3 3 3 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 1 9 9 30 8 8 8 10 10 32 9 9 11 10 10 14 10 10 15 2 2 14 11 11 13 12 12 13 2 2 18 2 2 19 16 16 19 17 17 18 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 16 17 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 12 12 14 34 34 15 35 35 14 15 15 13 36 36 13 37 37 18 38 38 19 39 39 19 40 40 18 41 41 110.9095 110.9483 110.5177 125.7155 125.7227 108.5617 109.8832 107.7766 112.6955 109.472 109.8817 107.0326 109.8239 112.7583 107.7487 109.8767 109.3303 107.2017 111.0406 109.2852 109.721 109.5648 110.5943 106.5231 111.1446 109.6711 109.2412 110.592 109.5538 106.5208 109.834 110.207 110.1873 110.2103 110.1747 106.1716 108.6657 113.5102 109.137 110.1144 108.8851 106.427 110.5792 110.2676 109.1204 110.9576 111.1743 104.5776 120.4151 120.3224 119.2611 120.7273 119.8569 119.4154 120.7309 119.7731 119.4953 119.8694 119.8743 120.2564 119.5122 120.0141 120.4711 119.5106 120.0165 120.4696 107.7265 122.5467 129.7179 107.727 122.5436 129.7193 107.9924 126.5066 125.501 107.9921 126.5065 125.5013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 16 16 17 17 13 13 17 17 13 13 16 16 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 8 8 32 32 33 33 9 9 12 12 9 9 11 11 10 10 34 34 10 10 35 35 2 2 15 15 2 2 14 14 2 2 38 38 2 2 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 9 30 31 9 30 31 14 15 14 15 18 38 18 38 19 39 19 39 7 24 25 7 24 25 7 24 25 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 14 34 14 34 15 35 15 35 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 19 40 19 40 18 41 18 41 17 41 17 41 -59.9317 -179.1544 62.9731 176.837 57.6143 -60.2582 59.8136 -63.0851 178.8153 -176.7074 60.3939 -57.7057 -79.985 42.8898 161.4048 156.5585 -80.5667 37.9483 147.2206 -32.7692 -32.7421 147.2681 -179.8948 -0.8883 0.0732 179.0798 -179.981 -1.0307 0.0509 179.0012 57.5853 -63.3939 -179.85 175.7643 54.7852 -61.671 -66.9621 172.0587 55.6026 -57.4422 179.9604 63.5607 67.1403 -55.4571 -171.8568 -175.4675 61.9351 -54.4646 -55.1481 66.4594 -176.6983 65.6663 -172.7262 -55.884 -177.2059 -55.5984 61.2438 55.1269 -66.4786 176.6847 177.1909 55.5854 -61.2513 -65.6921 172.7023 55.8656 -173.3766 63.536 -50.7936 61.7247 -61.3628 -175.6924 -54.6078 -177.6952 67.9752 -88.9954 90.5737 33.6907 -146.7402 149.6287 -30.8022 179.5453 -0.2146 -0.0283 -179.7882 -179.9062 0.4004 -0.3322 179.9744 0.2854 -179.141 -179.9537 0.62 0.4271 -178.9131 -179.8787 0.7811 179.8215 -0.7548 -0.1887 179.235 179.825 -0.8378 -0.1648 179.1724 -0.166 179.7805 -179.0772 0.8692 -0.1523 179.7627 -179.0018 0.9131 0.1991 -179.7169 -179.748 0.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10258 LenP2D= 32600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00426 0.00503 0.00532 0.00567 0.00762 0.01081 0.01374 0.01480 0.01514 0.01690 0.01781 0.01805 0.01919 0.01947 0.02011 0.02062 0.02065 0.02073 0.02091 0.02101 0.02109 0.02115 0.02132 0.02881 0.03929 0.04159 0.04248 0.04398 0.04453 0.04871 0.04987 0.05152 0.05231 0.05420 0.05560 0.05820 0.05999 0.06638 0.07881 0.07958 0.08009 0.08390 0.08872 0.08941 0.09129 0.09264 0.09414 0.11975 0.12483 0.12748 0.12789 0.15070 0.15337 0.15819 0.15954 0.15976 0.15995 0.15998 0.16000 0.16033 0.16270 0.18599 0.21165 0.21912 0.21998 0.22002 0.22981 0.23553 0.23653 0.24184 0.24999 0.25035 0.25291 0.27402 0.27483 0.28182 0.28569 0.28654 0.30142 0.31544 0.32091 0.32384 0.32408 0.32455 0.32474 0.32542 0.32608 0.32714 0.32734 0.32870 0.33037 0.33102 0.33192 0.33224 0.34049 0.34674 0.34789 0.34865 0.34895 0.35220 0.36883 0.37013 0.37087 0.37837 0.40092 0.40622 0.40879 0.41242 0.41564 0.43005 0.44703 0.45342 0.45554 0.45724 0.47183 0.49490 RFO step: Lambda=-2.33411655D-08. 1 2 3 0.00182696 0.00000160 0.00000000 0.00000097 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.80756 2.80971 2.79962 2.70539 2.65653 2.65669 2.91552 2.08776 2.12417 2.91412 2.12294 2.09056 2.92065 2.09208 2.09243 2.92157 2.09232 2.09227 2.09768 2.09103 2.93764 2.11895 2.09178 2.87204 2.09025 2.08895 2.68063 2.68067 2.66406 2.07275 2.66353 2.07270 2.67807 2.67844 2.06903 2.06890 2.63950 2.05496 2.63965 2.05494 2.72672 2.05786 2.05789 1.93747 1.97242 1.95570 2.19369 2.19515 1.89435 1.94073 1.90166 1.93126 1.91198 1.90560 1.87125 1.93909 1.94061 1.88918 1.90075 1.92083 1.87225 1.93498 1.89587 1.90885 1.91189 1.93149 1.87958 1.93227 1.90964 1.89695 1.93205 1.91174 1.88012 1.92008 1.90858 1.92947 1.90853 1.92984 1.86645 1.97084 1.95678 1.88173 1.90339 1.88574 1.86066 1.94857 1.91457 1.87602 1.91584 1.93573 1.87115 2.11638 2.11183 2.05434 2.12039 2.08309 2.07967 2.12044 2.08172 2.08078 2.10173 2.10063 2.08081 2.09508 2.09574 2.09208 2.09515 2.09516 2.09236 1.88929 2.11481 2.27726 1.88909 2.11490 2.27727 1.87594 2.19247 2.21471 1.87607 2.19226 2.21478 -1.03064 -3.13973 1.09028 3.03814 0.92905 -1.12412 1.03556 -1.08451 -3.13674 -3.02407 1.13905 -0.91317 -1.27373 0.88478 2.92756 2.80474 -1.31994 0.72284 2.61439 -0.53168 -0.52719 2.60993 -3.13878 -0.05567 0.00279 3.08591 -3.13917 -0.05749 0.00244 3.08412 0.98443 -1.11720 3.11898 3.08744 0.98581 -1.06120 -1.15140 3.03015 0.98314 -0.99293 -3.12693 1.10754 1.15029 -0.98371 -3.03242 -3.08509 1.06409 -0.98462 -0.93476 1.16159 -3.07114 1.15733 -3.02950 -0.97905 -3.05607 -0.95971 1.09074 0.93886 -1.15751 3.07503 3.05972 0.96334 -1.08731 -1.15276 3.03405 0.98340 -3.03204 1.12343 -0.90548 1.06347 -1.06424 -3.09316 -0.95245 -3.08017 1.17410 -1.51110 1.59150 0.61588 -2.56470 2.68035 -0.50024 3.09754 -0.03534 -0.00630 -3.13918 -3.11337 0.05228 -0.00943 -3.12697 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0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 -0.00010 0.00059 0.00052 0.00050 -0.00005 -0.00003 0.00004 -0.00050 -0.00047 -0.00041 0.00090 0.00098 0.00100 0.00141 0.00149 0.00151 -0.00017 -0.00016 -0.00019 -0.00018 -0.00011 0.00000 -0.00010 0.00002 0.00012 0.00018 0.00010 0.00016 0.00017 0.00016 0.00011 0.00025 0.00023 0.00018 0.00034 0.00033 0.00028 -0.00002 0.00000 -0.00003 -0.00017 -0.00014 -0.00018 -0.00013 -0.00010 -0.00013 -0.00014 -0.00018 -0.00013 -0.00011 -0.00016 -0.00011 -0.00007 -0.00012 -0.00006 0.00005 0.00011 0.00003 0.00001 0.00008 0.00000 0.00010 0.00016 0.00009 0.00019 0.00028 0.00007 0.00021 0.00031 0.00010 0.00007 0.00017 -0.00004 0.00193 0.00200 0.00189 0.00196 0.00201 0.00208 0.00005 0.00000 -0.00002 -0.00008 -0.00007 -0.00008 0.00001 -0.00001 0.00002 0.00009 0.00008 0.00015 0.00001 0.00005 0.00003 0.00006 0.00001 -0.00006 0.00000 -0.00007 -0.00002 -0.00006 -0.00001 -0.00005 0.00005 -0.00010 -0.00007 -0.00023 -0.00007 -0.00018 -0.00013 -0.00024 0.00001 0.00012 0.00016 0.00028 2.80771 2.80988 2.79979 2.70536 2.65652 2.65668 2.91551 2.08773 2.12421 2.91413 2.12299 2.09055 2.92067 2.09208 2.09241 2.92154 2.09230 2.09227 2.09770 2.09101 2.93755 2.11898 2.09179 2.87201 2.09023 2.08893 2.68062 2.68070 2.66402 2.07276 2.66350 2.07270 2.67806 2.67845 2.06903 2.06891 2.63949 2.05496 2.63963 2.05494 2.72676 2.05785 2.05788 1.93732 1.97237 1.95537 2.19368 2.19514 1.89436 1.94074 1.90170 1.93111 1.91201 1.90560 1.87132 1.93917 1.94043 1.88922 1.90079 1.92084 1.87226 1.93496 1.89590 1.90883 1.91189 1.93146 1.87962 1.93226 1.90963 1.89689 1.93204 1.91177 1.88018 1.92005 1.90854 1.92947 1.90853 1.92985 1.86651 1.97081 1.95670 1.88168 1.90351 1.88571 1.86074 1.94856 1.91459 1.87600 1.91576 1.93564 1.87132 2.11636 2.11188 2.05432 2.12040 2.08313 2.07962 2.12046 2.08171 2.08077 2.10173 2.10064 2.08080 2.09509 2.09571 2.09209 2.09514 2.09515 2.09237 1.88929 2.11476 2.27731 1.88910 2.11485 2.27732 1.87593 2.19245 2.21475 1.87607 2.19224 2.21481 -1.03066 -3.13981 1.09018 3.03873 0.92958 -1.12362 1.03551 -1.08454 -3.13670 -3.02456 1.13858 -0.91359 -1.27283 0.88576 2.92855 2.80615 -1.31845 0.72435 2.61421 -0.53184 -0.52738 2.60975 -3.13889 -0.05566 0.00270 3.08593 -3.13906 -0.05731 0.00254 3.08428 0.98460 -1.11704 3.11908 3.08768 0.98604 -1.06102 -1.15106 3.03048 0.98342 -0.99295 -3.12692 1.10752 1.15012 -0.98385 -3.03260 -3.08522 1.06399 -0.98475 -0.93489 1.16141 -3.07127 1.15722 -3.02966 -0.97916 -3.05614 -0.95983 1.09067 0.93891 -1.15741 3.07506 3.05973 0.96342 -1.08730 -1.15266 3.03421 0.98349 -3.03185 1.12371 -0.90541 1.06368 -1.06394 -3.09306 -0.95238 -3.08000 1.17406 -1.50917 1.59350 0.61777 -2.56274 2.68235 -0.49816 3.09759 -0.03535 -0.00632 -3.13926 -3.11343 0.05220 -0.00942 -3.12697 0.01422 -3.10150 -3.13601 0.03145 0.01719 -3.08965 3.13475 0.02792 3.13082 -0.03658 -0.00635 3.10943 3.13696 -0.03933 -0.00905 3.09785 -0.00670 3.12336 -3.08263 0.04743 -0.00660 3.12309 -3.08086 0.04883 0.00825 -3.12125 -3.12162 0.03207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.006661 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.508738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 3 4 8 13 16 17 5 20 21 6 22 23 7 24 25 7 26 27 28 29 9 30 31 10 32 33 11 12 14 34 15 35 14 15 36 37 18 38 19 39 19 40 41 1.4857 1.4868 1.4815 1.4316 1.4058 1.4059 1.5428 1.1048 1.1241 1.5421 1.1234 1.1063 1.5455 1.1071 1.1073 1.546 1.1072 1.1072 1.11 1.1065 1.5545 1.1213 1.1069 1.5198 1.1061 1.1054 1.4185 1.4186 1.4098 1.0969 1.4095 1.0968 1.4172 1.4174 1.0949 1.0948 1.3968 1.0874 1.3968 1.0874 1.4429 1.089 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 13 13 16 1 1 1 5 5 20 1 1 1 6 6 22 3 3 3 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 1 9 9 30 8 8 8 10 10 32 9 9 11 10 10 14 10 10 15 2 2 14 11 11 13 12 12 13 2 2 18 2 2 19 16 16 19 17 17 18 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 16 17 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 12 12 14 34 34 15 35 35 14 15 15 13 36 36 13 37 37 18 38 38 19 39 39 19 40 40 18 41 41 111.0088 113.0115 112.0534 125.689 125.7727 108.5383 111.1957 108.9572 110.6528 109.5485 109.1829 107.2146 111.1018 111.1886 108.2419 108.9051 110.0553 107.2719 110.8663 108.6255 109.3692 109.543 110.666 107.6918 110.7109 109.4144 108.687 110.6981 109.5348 107.7228 110.0123 109.3533 110.5505 109.3509 110.5715 106.9395 112.9206 112.115 107.8155 109.056 108.0448 106.6082 111.6446 109.6971 107.4879 109.7694 110.909 107.2087 121.2597 120.9991 117.7051 121.4896 119.3524 119.1561 121.4924 119.2735 119.22 120.4205 120.3575 119.2215 120.0392 120.0771 119.8672 120.043 120.0439 119.8832 108.2481 121.1697 130.4774 108.2371 121.1749 130.478 107.4833 125.6193 126.8938 107.491 125.6074 126.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 16 16 17 17 13 13 17 17 13 13 16 16 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 8 8 32 32 33 33 9 9 12 12 9 9 11 11 10 10 34 34 10 10 35 35 2 2 15 15 2 2 14 14 2 2 38 38 2 2 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 9 30 31 9 30 31 14 15 14 15 18 38 18 38 19 39 19 39 7 24 25 7 24 25 7 24 25 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 14 34 14 34 15 35 15 35 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 19 40 19 40 18 41 18 41 17 41 17 -59.0516 -179.8932 62.4686 174.0724 53.2307 -64.4075 59.3329 -62.1379 -179.7219 -173.2662 65.2629 -52.3211 -72.9792 50.6942 167.7368 160.6998 -75.6269 41.4158 149.7932 -30.4632 -30.2055 149.5381 -179.8388 -3.1895 0.1601 176.8095 -179.8614 -3.294 0.1397 176.7071 56.4037 -64.0109 178.7041 176.8971 56.4825 -60.8026 -65.9706 173.6149 56.3298 -56.8906 -179.1597 63.4575 65.9068 -56.3622 -173.745 -176.7629 60.9681 -56.4147 -53.5577 66.5544 -175.9633 66.3102 -173.5777 -56.0954 -175.0997 -54.9876 62.4947 53.7929 -66.3207 176.1861 175.3088 55.1953 -62.298 -66.0485 173.838 56.3448 -173.7229 64.368 -51.8801 60.9323 -60.9767 -177.2249 -54.5716 -176.4806 67.2712 -86.5797 91.186 35.2876 -146.9467 153.5726 -28.6617 177.476 -2.0251 -0.3608 -179.8619 -178.3829 2.9952 -0.5402 -179.162 0.8136 -177.7083 -179.6844 1.7938 0.9841 -177.0266 179.6067 1.5959 179.3826 -2.0924 -0.3639 178.1611 179.7359 -2.2501 -0.5175 177.4965 -0.387 178.9611 -176.6174 2.7307 -0.3745 178.9503 -176.5128 2.812 0.4722 -178.8414 -178.8652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.893824 0.000000 1.500826 8.587426 0.000000 1.501482 8.730055 2.472936 0.000000 2.487362 10.050609 1.537741 2.928816 0.000000 2.487234 10.175047 2.926793 1.538037 2.509947 0.000000 2.937466 10.777212 2.531815 2.533582 1.533631 1.533564 0.000000 1.500007 6.440258 2.472298 2.466429 3.827927 3.823904 4.345921 0.000000 2.471740 5.738557 3.128759 3.772612 4.430596 4.913585 5.311252 1.542290 0.000000 3.803473 4.237199 4.490931 4.910725 5.879532 6.211252 6.699020 2.502121 1.501370 0.000000 4.668744 3.729636 5.031367 5.786391 6.510783 7.119216 7.410450 3.327817 2.521632 1.403764 0.000000 4.591774 3.729547 5.558145 5.487635 6.850592 6.793276 7.525379 3.341286 2.520729 1.404072 2.422554 0.000000 6.490003 1.432296 7.184382 7.388005 8.633408 8.806567 9.382786 5.055076 4.306262 2.804903 2.420104 2.420027 0.000000 5.964380 2.457166 6.399725 6.975640 7.891291 8.372304 8.739952 4.548759 3.806750 2.432263 1.394569 2.802740 1.406827 0.000000 5.905419 2.457466 6.825521 6.730857 8.176522 8.097107 8.839955 4.560853 3.805918 2.432276 2.802807 1.394225 1.407105 2.440079 0.000000 8.662909 1.408907 9.513159 9.333243 10.954112 10.796408 11.547256 7.213258 6.659421 5.187578 4.902268 4.400228 2.528343 3.725295 3.030816 0.000000 8.893549 1.408895 9.419521 9.822720 10.898339 11.254274 11.728941 7.452214 6.660690 5.187263 4.400368 4.902375 2.528413 3.030574 3.725804 2.287741 0.000000 9.973167 2.260774 10.752266 10.670156 12.215777 12.143007 12.849049 8.509096 7.915456 6.422069 5.967277 5.718131 3.647849 4.664879 4.340293 1.390394 2.280760 0.000000 10.099475 2.260772 10.701069 10.941628 12.184896 12.400324 12.951886 8.637157 7.916127 6.421912 5.718060 5.967471 3.647882 4.339779 4.665519 2.280764 1.390394 1.428784 0.000000 2.122997 8.183313 1.111691 3.420980 2.177202 3.919302 3.490848 2.672514 2.753087 4.093098 4.526841 5.269196 6.780537 5.918435 6.507744 9.216756 8.911731 10.407068 10.240058 0.000000 2.185084 8.647288 1.111325 2.791084 2.182209 3.377315 2.837756 2.769339 3.646156 4.799225 5.092902 5.948158 7.298339 6.399813 7.105827 9.581138 9.422351 10.774950 10.687840 1.787362 0.000000 2.186202 8.798352 2.792932 1.111025 3.381605 2.182178 2.841162 2.763709 4.249541 5.221187 5.890131 5.876801 7.512492 7.015153 7.007493 9.388528 9.853324 10.686148 10.945164 3.798302 2.652960 0.000000 2.123234 8.440728 3.420589 1.111736 3.918898 2.175663 3.490807 2.665308 3.897375 4.850321 5.873848 5.142645 7.148033 6.946510 6.338848 8.899560 9.631092 10.264742 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4.861935 7.231468 7.270404 8.456895 8.479775 2.922349 2.553838 2.763690 3.192886 4.692907 4.825103 5.009604 4.804087 4.656966 5.754228 0.000000 2.103232 6.282916 3.400230 2.547226 4.599913 3.986998 4.864232 1.106925 2.169771 2.724211 3.695253 3.140586 4.967500 4.709698 4.294137 6.870944 7.417039 8.215229 8.511280 3.717836 3.706431 2.916410 2.236208 4.799412 5.512089 4.620026 4.180602 5.143639 5.863473 1.786653 0.000000 2.826419 6.285812 2.879185 4.261165 4.191476 5.267267 5.331020 2.190699 1.106113 2.161144 2.722212 3.401758 4.878240 4.108067 4.587466 7.346379 7.027215 8.534588 8.362913 2.154883 3.346376 4.644636 4.641168 4.243788 4.662156 6.265480 5.351829 5.682722 6.246757 2.529168 3.087735 0.000000 2.695764 6.299280 3.453628 3.963214 4.502424 4.912815 5.404611 2.161324 1.105424 2.175079 3.435706 2.708669 4.892000 4.618927 4.101006 7.107658 7.294371 8.412009 8.511767 3.074844 4.221273 4.672703 3.983010 4.250180 5.269779 5.867188 4.698524 5.992032 6.237452 3.089067 2.516539 1.780152 0.000000 4.632043 4.637109 4.710681 5.752448 6.211106 7.059191 7.162322 3.429882 2.766490 2.177306 1.096852 3.425584 3.437186 2.167299 3.911704 5.873728 5.091575 6.857353 6.451051 4.175883 4.602697 5.716599 6.005293 6.539994 6.546896 7.890276 7.383844 7.194459 8.194023 2.977297 4.019041 2.537289 3.769563 0.000000 4.544038 4.636973 5.639884 5.371206 6.781663 6.547704 7.405872 3.502375 2.760014 2.176447 3.424990 1.096825 3.437608 3.911703 2.167721 5.092183 5.871867 6.450298 6.855299 5.416004 6.200178 5.955053 4.907459 6.581487 7.632506 7.273309 6.323697 7.911316 8.277628 4.195568 3.072574 3.720847 2.491802 4.336592 0.000000 6.785914 2.702677 7.105383 7.730059 8.629238 9.166332 9.466103 5.387916 4.734937 3.455162 2.175617 3.909420 2.180036 1.094885 3.438751 4.020511 2.771035 4.697048 4.088150 6.639032 6.952838 7.627780 7.734572 8.932489 9.019997 9.891836 9.473171 9.458171 10.527369 4.929570 5.574800 4.818144 5.572699 2.493052 5.006225 0.000000 6.747212 2.701905 7.766975 7.485538 9.060319 8.808072 9.675113 5.459147 4.732027 3.454515 3.909040 2.174953 2.180330 3.438613 1.094816 2.770410 4.018094 4.085912 4.693960 7.484456 8.121273 7.850737 6.957144 8.966586 9.844983 9.444157 8.694673 10.043966 10.613359 5.780245 4.972194 5.526504 4.792101 5.005790 2.493204 4.346361 0.000000 8.401725 2.177420 9.412730 8.941878 10.802813 10.378092 11.284486 7.005398 6.556840 5.153381 5.112261 4.152315 2.814000 4.123752 2.844875 1.087439 3.309686 2.259524 3.359060 9.223100 9.550547 9.076720 8.361646 10.869199 11.565007 10.877055 10.421954 11.486001 12.286742 7.034717 6.434916 7.312181 6.848641 6.117233 4.645464 4.600049 2.341837 0.000000 8.854363 2.177542 9.248276 9.836861 10.740158 11.265825 11.638757 7.442657 6.574586 5.153352 4.153914 5.111882 2.815798 2.847201 4.123624 3.309653 1.087429 3.359176 2.259593 8.691365 9.202637 9.829969 9.726599 10.919727 11.144461 12.006209 11.457834 11.710512 12.677221 7.142353 7.505914 6.697439 7.195403 4.643318 6.114296 2.340936 4.597116 4.282490 0.000000 10.926616 3.322058 11.803934 11.520335 13.256471 12.993360 13.812670 9.480338 8.937406 7.444035 7.040586 6.618723 4.662737 5.746878 5.220477 2.215514 3.344578 1.088972 2.270346 11.522657 11.842248 11.557960 11.001889 13.367325 13.930307 13.499010 13.089451 13.940225 14.844545 9.359040 9.018492 9.530999 9.312614 7.903455 7.225609 5.756307 4.793722 2.737806 4.390285 0.000000 11.150623 3.322020 11.716591 11.974568 13.220898 13.455599 13.995712 9.688297 8.945606 7.443962 6.620561 7.039155 4.663342 5.222650 5.745436 3.344442 2.215483 2.270397 1.088988 11.252070 11.658059 11.939618 11.695627 13.393036 13.705254 14.094847 13.631943 14.053216 15.050064 9.404905 9.531464 9.236222 9.481357 7.226139 7.900618 4.795918 5.752630 4.390221 2.737734 2.750617 0.000000 1.5821197 0.1064736 0.1034950 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 63300 LenC2= 10215 LenP2D= 32408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.072223383917 -769.145492164295 -0.073268780378 -769.359976526263 -0.214484361968 -769.374414285582 -0.014437759319 -769.427591304953 -0.053177019371 -769.428646519858 -0.001055214906 -769.428723140397 -0.000076620539 -769.428756396068 -0.000033255671 -769.428676923169 0.000079472899 -769.428676595490 0.000000327679 -769.428677311380 -0.000000715890 -769.428677336779 -0.000000025399 -769.428677348286 -0.000000011507 -769.428677348677 -0.000000000392 -769.428677348735 -0.000000000058 -769.428677348770 -0.000000000035 -769.428677349 16 7.657975815985e+02 -4.391989400159e+03 1.553952921752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38253102e-01 1.39694781e-01 -2.20893565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003300528 0.002162337 -0.019472876 -0.001047572 0.000001354 0.000013393 -0.002710511 -0.005386754 0.013279841 -0.000658530 -0.004527931 0.011785970 0.000812949 0.005224812 0.004190697 0.001508600 -0.006384741 -0.001396537 0.006145997 0.000168743 0.000840140 0.009483572 -0.006670819 0.012123094 0.002890513 0.000557250 0.007217427 0.007973520 0.003775698 0.007134360 0.001293520 0.003845951 -0.000914836 0.002506518 -0.004503432 0.000213165 -0.013106289 -0.000740513 -0.002562929 -0.005443582 0.003704080 -0.001677967 -0.005154206 -0.004662065 -0.001512798 -0.001509307 0.009966893 0.004609847 0.001238089 -0.009918599 -0.004663011 0.002811168 0.000292473 0.000907794 0.002923456 -0.000019948 0.000130776 0.002193102 -0.001506649 -0.002750265 -0.000645997 -0.000183006 -0.006293900 -0.000364960 0.003793557 -0.004470830 0.000265454 0.003186524 -0.000246373 -0.001424393 -0.000753356 -0.001251634 0.000250526 0.002330229 -0.000899645 0.000477394 -0.001006055 -0.002142747 -0.001612915 0.001304757 -0.000325775 -0.001438949 0.000857113 -0.002212351 0.001061403 -0.000102155 0.000492925 0.001015911 0.003327572 -0.003052891 0.002517586 0.002388617 0.002218351 -0.001495942 0.000003631 -0.003273851 -0.000210186 -0.001025711 -0.005953116 0.002761411 0.003586303 -0.000205772 0.002412332 -0.002508561 0.002189665 -0.002775656 0.001895324 -0.002153252 -0.003051466 -0.002073324 0.001286357 0.007033674 -0.007924036 -0.001901760 0.005019693 0.008541251 0.004133950 -0.008395783 -0.009299073 -0.004149957 -0.010249614 0.008282258 0.000717320 0.019472876 0.004784013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.434232799554 -769.434300879563 -0.000068080009 -769.434300328450 0.000000551113 -769.434301234512 -0.000000906062 -769.434301280888 -0.000000046376 -769.434301295032 -0.000000014144 -769.434301295949 -0.000000000916 -769.434301295960 -0.000000000011 -769.434301295976 -0.000000000016 -769.434301296 9 7.653726539361e+02 -4.375409010320e+03 1.545857471431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.051562 -13.983717 -9.954549 -9.917966 -9.916596 -9.916569 -9.916112 -9.913236 -9.913104 -9.912090 -9.911927 -9.910015 -9.909770 -9.897451 -9.888932 -9.888185 -9.887633 -9.886630 -9.886403 -0.903634 -0.837278 -0.787619 -0.736400 -0.717334 -0.686347 -0.684334 -0.674962 -0.651351 -0.639126 -0.587764 -0.560199 -0.557582 -0.550724 -0.525081 -0.506618 -0.503496 -0.488434 -0.486931 -0.443335 -0.428971 -0.423744 -0.406928 -0.405520 -0.396866 -0.391050 -0.385142 -0.376026 -0.373546 -0.370348 -0.368021 -0.355728 -0.354906 -0.339616 -0.337895 -0.329906 -0.327360 -0.311560 -0.310595 -0.307657 -0.298517 -0.293798 -0.278153 -0.269559 -0.267530 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 1.15941 0.83086 0.83038 0.76487 0.89780 0.96527 1.14408 0.05977 0.09343 0.32323 1.15919 0.83103 0.83066 0.71836 0.98595 0.99489 1.10996 0.09218 0.09109 0.39911 1.17434 0.81420 0.73106 0.62987 0.88405 0.81421 0.92896 0.07342 0.09840 0.19766 1.17436 0.81420 0.73199 0.62477 0.87801 0.88936 0.85459 0.08532 0.16305 0.15145 1.17429 0.81423 0.72397 0.62411 0.85705 0.90591 0.89621 0.06443 0.16635 0.17161 1.17429 0.81423 0.72411 0.62247 0.85923 0.87963 0.91980 0.06722 0.13841 0.18897 1.17431 0.81428 0.72428 0.61288 0.89596 0.86371 0.89334 0.18470 0.08061 0.15482 1.17438 0.81415 0.73481 0.62193 0.79115 0.94048 0.88546 0.02694 0.22278 0.13555 1.17425 0.81412 0.72143 0.69483 0.85930 0.93287 0.88718 0.09058 0.25172 0.15782 1.17440 0.81397 0.75445 0.40859 0.90016 0.89115 0.78618 -0.13823 -0.22062 0.11597 1.17439 0.81400 0.74982 0.56944 0.91338 0.91052 0.78799 0.10301 0.16970 0.22395 1.17439 0.81401 0.75038 0.56742 0.91324 0.90510 0.79303 0.10179 0.15467 0.24396 1.17436 0.81413 0.76403 0.32306 0.81064 0.93642 0.83447 -0.10054 -0.14410 0.11303 1.17434 0.81406 0.74860 0.55252 0.91810 0.90067 0.80777 0.09025 0.14424 0.23135 1.17435 0.81406 0.74861 0.55333 0.92341 0.90460 0.79846 0.09268 0.16034 0.21219 1.17434 0.81433 0.75791 0.44672 0.89645 0.85444 0.85259 0.03826 0.11762 0.24829 1.17434 0.81433 0.75790 0.44695 0.86277 0.87830 0.86228 0.02113 0.12684 0.25723 1.17436 0.81428 0.74921 0.52551 0.91006 0.89923 0.81368 0.09580 0.06146 0.26590 1.17436 0.81428 0.74927 0.52499 0.92037 0.89182 0.81070 0.12762 0.04048 0.25506 0.51943 0.27429 0.50986 0.32193 0.51039 0.32234 0.51753 0.27106 0.51216 0.28229 0.51389 0.29516 0.51383 0.29450 0.51214 0.28390 0.51304 0.29793 0.51558 0.27056 0.51143 0.29730 0.51619 0.26281 0.51489 0.27173 0.51086 0.26586 0.51596 0.24888 0.51573 0.24673 0.51481 0.24229 0.51478 0.24163 0.51387 0.23418 0.51385 0.23432 0.51337 0.24518 0.51337 0.24517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.069092 -0.212426 -0.346170 -0.367098 -0.398164 -0.388351 -0.398885 -0.347630 -0.584097 0.513973 -0.416180 -0.417991 0.474494 -0.381892 -0.382020 -0.200959 -0.202071 -0.309495 -0.308953 0.206278 0.168216 0.167276 0.211403 0.205556 0.190947 0.191677 0.203960 0.189030 0.213865 0.191276 0.220997 0.213385 0.223283 0.235152 0.237535 0.242901 0.243590 0.251941 0.251833 0.241447 0.241460 0.00000 8.93978209e-01 1.41370342e-01 -1.56915555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2723 0.3593 -0.3988 2.3348 -117.1500 -105.3959 -119.8225 1.1876 -1.5357 -0.5823 -3.0272 8.7269 -5.6997 1.1876 -1.5357 -0.5823 -0.7479 -5.1148 6.4936 -36.7270 7.2866 -17.7299 5.6084 -5.0993 0.6774 1.7815 -12569.7697 -732.1828 -436.6951 -56.6582 65.8952 -31.0285 -41.8343 -23.8578 -44.1048 -2137.4834 -2322.8259 -198.6411 34.2571 7.0722 -7.9638 0 -769.4343013 4.469E-9 1.093E-5 -2.2506275,6.488244,-4.2376165,0.8829726,-1.1417194,-0.4329273 C01 [X(C17H22N2)] 0.8939782 0.1413703 -0.1569156 @ 0.000000770 0.000015829 0.000042250 0.000027710 0.000000098 0.000005090 0.000007816 0.000004604 0.000019212 0.000017862 -0.000012839 -0.000004773 -0.000001780 0.000013316 0.000016169 0.000013433 -0.000014322 -0.000006464 0.000022930 0.000000867 -0.000008346 -0.000036384 0.000012494 -0.000003092 0.000028593 0.000014141 0.000003342 0.000002163 -0.000015889 -0.000003559 -0.000009804 -0.000016793 -0.000010577 -0.000024518 0.000012899 0.000003066 -0.000011738 -0.000000024 -0.000001796 0.000017939 -0.000001117 0.000004939 0.000016537 0.000000463 0.000004192 -0.000017858 -0.000019604 -0.000010006 -0.000024129 0.000017739 -0.000006054 -0.000010238 -0.000000114 0.000004218 -0.000004528 -0.000001396 -0.000010897 0.000000913 0.000001150 0.000000675 0.000000158 0.000003984 -0.000010599 -0.000007665 0.000008706 -0.000010491 0.000003859 -0.000003879 -0.000005492 0.000002018 -0.000002487 0.000000065 -0.000006145 -0.000006799 -0.000000384 -0.000005749 0.000008704 0.000003395 -0.000003442 0.000002020 -0.000000717 -0.000007683 0.000000645 0.000005963 -0.000009634 0.000000855 0.000002489 -0.000000404 0.000000664 -0.000007619 -0.000006132 -0.000007212 0.000000859 -0.000005401 -0.000009353 0.000001958 -0.000009577 -0.000007595 -0.000010002 -0.000004356 0.000002258 0.000003226 -0.000000962 -0.000000887 -0.000005078 0.000002625 -0.000003287 -0.000000359 -0.000001115 0.000001128 -0.000003031 0.000004732 0.000012715 -0.000001850 0.000005554 -0.000012683 -0.000001687 0.000018072 0.000006220 -0.000007059 0.000015554 -0.000005219 0.000008825 232.19529999999992 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000185260 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12862.inp" -scrdir="/scratch/" chk=000185260-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 000185260 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000172 0.000053 0.077458 0.026994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.7445885614 234 544 234 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.972972 0.000000 1.485696 8.692296 0.000000 1.486836 8.779667 2.449871 0.000000 2.499021 10.164330 1.542829 2.929304 0.000000 2.497930 10.239135 2.930329 1.542084 2.532655 0.000000 2.951277 10.875654 2.543166 2.540573 1.545542 1.546026 0.000000 1.481498 6.517074 2.474466 2.461636 3.835222 3.824909 4.365347 0.000000 2.530865 5.811163 3.144901 3.830203 4.468406 4.987761 5.371783 1.554535 0.000000 3.864841 4.291870 4.539423 4.966871 5.941729 6.282398 6.773444 2.543484 1.519818 0.000000 4.727269 3.759845 5.116067 5.804839 6.612159 7.174307 7.492497 3.369583 2.561161 1.418528 0.000000 4.676826 3.759273 5.616626 5.592424 6.918179 6.894121 7.621637 3.407766 2.557901 1.418552 2.428084 0.000000 6.575851 1.431628 7.288587 7.448933 8.747872 8.883781 9.487816 5.134058 4.379568 2.860247 2.448680 2.448659 0.000000 6.026291 2.472355 6.496689 6.991908 8.003008 8.421555 8.825362 4.601571 3.862407 2.467546 1.409758 2.814945 1.417173 0.000000 5.991316 2.471748 6.903347 6.823309 8.261656 8.189144 8.941030 4.635721 3.860223 2.467359 2.814890 1.409480 1.417371 2.445102 0.000000 8.738848 1.405775 9.616413 9.394978 11.057291 10.855965 11.644895 7.297529 6.725107 5.238636 4.935416 4.420934 2.524667 3.745080 3.033407 0.000000 8.965642 1.405859 9.522001 9.847168 11.017743 11.307152 11.818206 7.514850 6.734056 5.238656 4.422259 4.934769 2.525686 3.035154 3.744517 2.282399 0.000000 10.054710 2.270869 10.867180 10.725151 12.333278 12.201504 12.950635 8.597518 7.994555 6.485330 6.011336 5.752403 3.656502 4.695234 4.358209 1.396763 2.290137 0.000000 10.181050 2.270842 10.815462 10.980045 12.311646 12.459066 13.050748 8.716109 7.999331 6.485318 5.754004 6.010039 3.656915 4.360108 4.693847 2.289962 1.396841 1.442916 0.000000 2.119981 8.311081 1.104796 3.401777 2.177516 3.928896 3.498378 2.668328 2.754363 4.139985 4.641966 5.311621 6.903142 6.050307 6.581753 9.332388 9.051402 10.543321 10.387809 0.000000 2.156120 8.752589 1.124062 2.741611 2.187127 3.356289 2.833529 2.790096 3.657332 4.847327 5.159026 6.021039 7.401578 6.481954 7.196186 9.703461 9.507572 10.901611 10.793567 1.794199 0.000000 2.163372 8.854252 2.747004 1.123411 3.352900 2.182355 2.825306 2.788759 4.294532 5.277009 5.881606 6.007588 7.577415 7.010216 7.126608 9.485312 9.858321 10.764820 10.976758 3.749026 2.558706 0.000000 2.112889 8.452334 3.396881 1.106276 3.929642 2.184471 3.502006 2.633417 3.964153 4.898161 5.859970 5.251526 7.176387 6.921653 6.420415 8.919845 9.617060 10.274395 10.665972 4.217892 3.737905 1.795519 0.000000 2.769121 10.286584 2.167252 3.349669 1.107082 2.821119 2.181529 4.106458 4.480261 5.999117 6.828934 6.851494 8.855826 8.221120 8.240547 11.153290 11.177934 12.452668 12.466803 2.472531 3.094366 4.045827 4.167372 0.000000 3.448480 10.763384 2.177042 3.924451 1.107267 3.501544 2.196056 4.642047 5.148177 6.586512 7.093947 7.677207 9.358194 8.491564 8.989267 11.740940 11.514562 12.971972 12.843874 2.512214 2.486827 4.158425 4.970673 1.787940 0.000000 3.448388 10.886576 3.927715 2.176928 3.501776 1.107208 2.196848 4.629139 5.913255 7.111079 7.980456 7.641084 9.577729 9.163552 8.875791 11.414983 11.989538 12.757722 13.088200 4.971904 4.165546 2.482340 2.521682 3.843717 4.357344 0.000000 2.763898 10.359947 3.344886 2.167474 2.818905 1.107181 2.181921 4.092149 5.018125 6.348500 7.396219 6.821638 8.992423 8.644512 8.159970 10.939716 11.472985 12.311630 12.615393 4.160163 4.044110 3.091430 2.480957 2.656002 3.842766 1.788324 0.000000 3.386359 11.022408 2.835457 2.830505 2.181282 2.181676 1.110046 4.622729 5.766973 7.072164 7.621159 8.006065 9.671322 8.916247 9.255988 11.810136 11.911158 13.076673 13.136254 3.840749 2.668571 2.656891 3.841437 3.093939 2.496870 2.499039 3.094462 0.000000 3.945604 11.910760 3.507086 3.505310 2.194028 2.194722 1.106526 5.399120 6.318915 7.760269 8.524489 8.567701 10.512947 9.872082 9.914079 12.669440 12.863396 13.987948 14.100479 4.343722 3.849984 3.841138 4.350020 2.503170 2.561213 2.561140 2.505419 1.781111 0.000000 2.168625 6.384899 2.705864 2.885888 4.183630 4.306207 4.661756 1.121302 2.193654 2.796514 3.143270 3.839406 5.066427 4.320915 4.861935 7.231469 7.270404 8.456895 8.479775 2.922350 2.553838 2.763689 3.192886 4.692907 4.825103 5.009604 4.804087 4.656966 5.754228 0.000000 2.103233 6.282916 3.400230 2.547226 4.599913 3.986999 4.864233 1.106925 2.169771 2.724211 3.695253 3.140585 4.967500 4.709698 4.294137 6.870944 7.417038 8.215228 8.511279 3.717837 3.706431 2.916410 2.236208 4.799413 5.512090 4.620026 4.180603 5.143640 5.863474 1.786653 0.000000 2.826419 6.285812 2.879185 4.261165 4.191476 5.267267 5.331020 2.190699 1.106113 2.161144 2.722212 3.401758 4.878241 4.108067 4.587466 7.346379 7.027215 8.534588 8.362913 2.154883 3.346376 4.644636 4.641168 4.243788 4.662156 6.265480 5.351829 5.682722 6.246758 2.529169 3.087735 0.000000 2.695764 6.299280 3.453627 3.963214 4.502424 4.912816 5.404611 2.161324 1.105423 2.175079 3.435705 2.708669 4.892000 4.618927 4.101006 7.107658 7.294371 8.412009 8.511766 3.074844 4.221273 4.672704 3.983011 4.250180 5.269779 5.867189 4.698524 5.992032 6.237453 3.089067 2.516540 1.780152 0.000000 4.632044 4.637109 4.710681 5.752448 6.211106 7.059192 7.162322 3.429882 2.766490 2.177306 1.096851 3.425583 3.437186 2.167298 3.911704 5.873728 5.091574 6.857353 6.451051 4.175884 4.602697 5.716600 6.005293 6.539995 6.546896 7.890276 7.383845 7.194460 8.194024 2.977298 4.019042 2.537289 3.769563 0.000000 4.544038 4.636974 5.639883 5.371206 6.781663 6.547704 7.405872 3.502375 2.760013 2.176447 3.424990 1.096825 3.437608 3.911703 2.167721 5.092183 5.871867 6.450298 6.855299 5.416003 6.200177 5.955054 4.907459 6.581486 7.632506 7.273309 6.323696 7.911316 8.277629 4.195568 3.072574 3.720847 2.491801 4.336591 0.000000 6.785914 2.702678 7.105382 7.730058 8.629238 9.166332 9.466103 5.387915 4.734937 3.455162 2.175617 3.909421 2.180036 1.094885 3.438752 4.020512 2.771036 4.697048 4.088150 6.639032 6.952838 7.627780 7.734572 8.932489 9.019997 9.891836 9.473171 9.458171 10.527370 4.929570 5.574800 4.818144 5.572699 2.493052 5.006225 0.000000 6.747212 2.701905 7.766974 7.485537 9.060319 8.808072 9.675113 5.459146 4.732026 3.454514 3.909040 2.174953 2.180330 3.438613 1.094815 2.770410 4.018094 4.085912 4.693960 7.484456 8.121272 7.850737 6.957144 8.966585 9.844983 9.444156 8.694673 10.043965 10.613359 5.780244 4.972194 5.526504 4.792101 5.005789 2.493204 4.346361 0.000000 8.401726 2.177419 9.412729 8.941878 10.802814 10.378093 11.284486 7.005398 6.556840 5.153381 5.112261 4.152316 2.814000 4.123752 2.844875 1.087438 3.309685 2.259524 3.359060 9.223101 9.550547 9.076721 8.361646 10.869199 11.565007 10.877055 10.421955 11.486002 12.286743 7.034717 6.434916 7.312181 6.848641 6.117232 4.645464 4.600049 2.341837 0.000000 8.854363 2.177542 9.248276 9.836860 10.740157 11.265824 11.638756 7.442656 6.574585 5.153352 4.153913 5.111882 2.815797 2.847201 4.123624 3.309653 1.087430 3.359176 2.259593 8.691365 9.202637 9.829969 9.726598 10.919726 11.144461 12.006209 11.457834 11.710512 12.677221 7.142353 7.505914 6.697438 7.195402 4.643317 6.114295 2.340936 4.597115 4.282490 0.000000 10.926616 3.322058 11.803933 11.520334 13.256471 12.993359 13.812670 9.480337 8.937405 7.444035 7.040585 6.618722 4.662737 5.746878 5.220476 2.215514 3.344577 1.088972 2.270346 11.522656 11.842248 11.557960 11.001888 13.367324 13.930307 13.499010 13.089451 13.940225 14.844545 9.359040 9.018492 9.530999 9.312613 7.903455 7.225609 5.756307 4.793722 2.737805 4.390285 0.000000 11.150623 3.322020 11.716591 11.974568 13.220898 13.455599 13.995712 9.688296 8.945606 7.443962 6.620561 7.039155 4.663342 5.222650 5.745436 3.344442 2.215483 2.270398 1.088988 11.252070 11.658059 11.939618 11.695627 13.393036 13.705254 14.094847 13.631943 14.053216 15.050064 9.404906 9.531463 9.236222 9.481357 7.226138 7.900619 4.795918 5.752631 4.390221 2.737734 2.750618 0.000000 C17H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:7,5,6,18,19,11,12,14,15,9,3,4,16,17,8,10,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3/rA:41NNCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5821198 0.1064736 0.1034950 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= 12561 NPrTT= 63300 LenC2= 10215 LenP2D= 32408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.093821825005 -769.216472426450 -0.122650601445 -769.365325429198 -0.148853002747 -768.873379198997 0.491946230200 -769.380775038183 -0.507395839186 -769.434126479599 -0.053351441416 -769.434332025749 -0.000205546149 -769.434343974148 -0.000011948399 -769.434346419136 -0.000002444988 -769.434301836432 0.000044582705 -769.434301997998 -0.000000161566 -769.434301981048 0.000000016950 -769.434302143839 -0.000000162792 -769.434302147872 -0.000000004032 -769.434302148066 -0.000000000194 -769.434302148084 -0.000000000018 -769.434302148 16 7.653726452628e+02 -4.375409043913e+03 1.545857507940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502166. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.77D+02 1.55D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 9.17D+01 1.93D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.80D-01 9.37D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.17D-04 1.22D-03. 66 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.11D-08 2.31D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.43D-12 1.21D-07. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 7.18D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.500 7.638 172.282 -17.339 12.144 125.467 454.028 17.851 337.019 -41.734 46.640 223.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2884.900S 2017-10-10T22:03:59.000+02:00 -14.05157 -13.98371 -9.95455 -9.91796 -9.91659 -9.91658 -9.91611 -9.91323 -9.91311 -9.91209 -9.91193 -9.91001 -9.90977 -9.89744 -9.88893 -9.88819 -9.88763 -9.88663 -9.88640 -0.90364 -0.83728 -0.78762 -0.73640 -0.71733 -0.68634 -0.68434 -0.67496 -0.65135 -0.63912 -0.58776 -0.56020 -0.55758 -0.55072 -0.52508 -0.50662 -0.50349 -0.48843 -0.48693 -0.44333 -0.42897 -0.42374 -0.40693 -0.40552 -0.39687 -0.39105 -0.38514 -0.37603 -0.37355 -0.37035 -0.36802 -0.35573 -0.35490 -0.33962 -0.33789 -0.32990 -0.32736 -0.31156 -0.31059 -0.30766 -0.29852 -0.29380 -0.27815 -0.26956 -0.26753 -0.24093 -0.23262 -0.19143 -0.18529 -0.16108 -0.04721 -0.04442 0.00788 0.03979 0.07636 0.08212 0.08769 0.09357 0.09654 0.10514 0.10761 0.11108 0.12294 0.12559 0.12870 0.13187 0.13350 0.14029 0.14071 0.14645 0.14935 0.15685 0.15730 0.16710 0.16933 0.17785 0.18088 0.18332 0.18948 0.19074 0.19743 0.20208 0.20448 0.20659 0.21306 0.22264 0.22387 0.23238 0.23832 0.24354 0.25356 0.25899 0.26401 0.26776 0.28136 0.29024 0.29822 0.30305 0.30608 0.31101 0.31230 0.32565 0.32738 0.33532 0.34079 0.34162 0.35123 0.35268 0.35984 0.36176 0.36602 0.37015 0.37281 0.37855 0.38533 0.38659 0.39341 0.39604 0.41186 0.41426 0.41999 0.42816 0.42962 0.43353 0.44326 0.44785 0.45304 0.45503 0.46505 0.47626 0.47775 0.48631 0.49741 0.50162 0.52118 0.54119 0.55511 0.56661 0.59653 0.61313 0.61715 0.61840 0.62713 0.63654 0.63860 0.65470 0.68881 0.71060 0.73186 0.74899 0.76431 0.80834 0.82688 0.84026 0.84539 0.85619 0.87205 0.90396 0.90553 0.91417 0.93882 0.94157 0.95785 0.96042 0.96523 0.98375 1.00755 1.01312 1.01601 1.02875 1.04575 1.05236 1.06341 1.09074 1.10536 1.11082 1.13455 1.14508 1.14781 1.16768 1.17112 1.19421 1.19948 1.20833 1.22622 1.23070 1.24600 1.28506 1.36555 1.39266 1.40354 1.42586 1.45403 1.46605 1.50346 1.57777 22.31509 22.39967 22.47909 22.48598 22.53733 22.57318 22.58702 22.58877 22.61760 22.62435 22.64696 22.67262 22.67531 22.68488 22.72100 22.73741 22.78266 31.50725 31.55717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.069085 -0.212579 -0.346115 -0.366851 -0.398410 -0.388553 -0.398675 -0.347857 -0.583921 0.514014 -0.416163 -0.418062 0.474505 -0.381858 -0.382072 -0.200960 -0.201938 -0.309456 -0.308952 0.206237 0.168251 0.167241 0.211369 0.205621 0.191009 0.191684 0.203990 0.188984 0.213842 0.191311 0.221029 0.213349 0.223243 0.235151 0.237532 0.242924 0.243593 0.251903 0.251813 0.241457 0.241454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.069085 -0.212579 0.028373 0.011759 -0.001780 0.007121 0.004151 0.064484 -0.147329 0.514014 -0.181013 -0.180530 0.474505 -0.138934 -0.138479 0.050943 0.049874 -0.068000 -0.067497 0.00000 -8.94812156e-01 -1.04565586e-01 -1.80144650e-01 3.07499785e+02 7.63755353e+00 1.72281820e+02 -1.73387092e+01 1.21440853e+01 1.25467309e+02 -20.5146 -5.1073 -0.0006 0.0006 0.0011 4.2970 11.7090 20.5498 28.3739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1780 20.3947 28.3135 60.4333 67.4368 92.0597 118.0483 133.9766 185.2795 213.7102 231.9576 293.8395 303.8628 337.9820 362.3091 382.3558 410.1615 410.8632 441.6605 448.6165 454.1022 533.0724 561.6077 606.4242 619.9346 639.5031 644.4069 692.4446 724.8891 729.8544 757.9896 786.8884 803.6080 815.8165 828.5893 834.5699 842.5661 852.9251 858.9030 862.5323 877.1729 904.4283 913.7943 950.5185 958.5819 966.8551 991.2266 1006.4556 1017.3285 1020.5189 1031.2758 1049.5500 1068.8943 1077.4640 1082.7985 1105.0058 1114.7769 1120.2821 1123.9126 1150.3093 1156.5922 1173.0904 1192.1191 1220.3712 1232.6340 1254.0327 1259.0860 1265.5522 1285.3327 1286.2255 1290.0964 1300.9279 1323.4723 1327.7686 1329.8727 1338.5376 1341.7069 1348.9949 1365.6316 1380.5645 1389.6943 1405.4284 1421.4278 1451.4986 1459.9811 1460.5102 1465.8992 1471.9080 1473.4781 1477.7859 1487.6408 1516.9280 1519.0189 1586.1147 1626.3946 2814.2869 2823.7107 2848.2119 2966.3829 2984.8079 2986.1508 2996.1856 3015.2265 3023.2552 3031.5978 3037.3569 3045.6011 3054.7547 3060.9181 3122.8777 3125.0913 3153.8038 3158.1920 3205.5405 3218.7289 3237.0370 3249.3016 3.4194 3.5802 4.8235 3.2104 3.5144 3.9474 4.3638 3.5611 2.8625 3.6108 1.8859 2.2098 3.1289 3.1235 4.5879 1.9822 2.9559 3.4435 3.4354 2.9337 3.3461 2.2072 2.1537 2.8917 3.7125 5.2970 4.2638 1.3128 1.3358 2.9958 3.8935 1.2249 1.5525 2.2060 1.4126 1.2622 2.2087 1.4181 2.5474 5.4608 1.3399 2.3507 3.8195 1.3810 1.2981 1.3647 2.5654 3.0313 1.6481 1.7181 3.2541 2.1298 1.2813 1.5074 1.8131 2.0968 1.9146 2.2992 1.4920 1.2652 2.4883 1.2378 1.1039 2.1816 1.7700 1.4205 1.2611 1.1777 1.2184 1.5053 2.0496 1.4616 1.5563 3.2371 1.3190 1.3913 1.4584 1.4609 1.4166 5.9301 1.3909 4.2586 3.2086 1.0900 1.0851 1.0877 1.0914 1.2211 2.4561 1.1190 1.0965 3.0996 4.5136 7.0231 6.5009 1.0714 1.0701 1.0698 1.0627 1.0616 1.0612 1.0611 1.0867 1.0871 1.0934 1.0892 1.1033 1.1035 1.1025 1.0888 1.0887 1.0949 1.0959 1.0887 1.0939 1.1008 1.1108 0.0004 0.0009 0.0023 0.0069 0.0094 0.0197 0.0358 0.0377 0.0579 0.0972 0.0598 0.1124 0.1702 0.2102 0.3548 0.1707 0.2930 0.3425 0.3948 0.3479 0.4065 0.3695 0.4002 0.6266 0.8406 1.2763 1.0432 0.3709 0.4136 0.9402 1.3180 0.4469 0.5907 0.8650 0.5714 0.5180 0.9238 0.6078 1.1072 2.3936 0.6074 1.1329 1.8791 0.7351 0.7028 0.7516 1.4851 1.8091 1.0050 1.0542 2.0391 1.3823 0.8626 1.0310 1.2524 1.5085 1.4019 1.7001 1.1104 0.9863 1.9611 1.0036 0.9243 1.9143 1.5845 1.3161 1.1779 1.1113 1.1859 1.4672 2.0098 1.4575 1.6061 3.3624 1.3744 1.4687 1.5468 1.5664 1.5566 6.6592 1.5826 4.9561 3.8195 1.3530 1.3627 1.3670 1.3818 1.5587 3.1418 1.4398 1.4298 4.2023 6.1362 10.4100 10.1316 4.9997 5.0272 5.1132 5.5093 5.5723 5.5753 5.6125 5.8210 5.8545 5.9206 5.9203 6.0296 6.0669 6.0862 6.2563 6.2642 6.4162 6.4403 6.5912 6.6774 6.7957 6.9097 0.1471 0.0168 0.0291 0.1521 1.5655 0.0692 0.1828 0.1070 1.2662 0.6212 0.6914 1.5183 0.7805 1.5220 2.5026 2.7704 0.8969 3.8585 2.8873 1.1199 1.3407 19.5016 9.7945 2.4957 7.7974 3.6794 1.9979 1.2814 157.5424 10.7274 3.9279 0.9735 1.2552 18.1607 0.8461 1.7789 23.5588 6.1138 29.8979 1.0719 0.0657 3.4880 22.7041 0.2513 3.2309 1.0222 16.1644 0.6268 4.3926 23.0890 22.8860 6.7754 23.1428 26.8293 26.4929 46.2338 24.4849 7.7299 16.2764 6.9148 39.5550 4.2239 3.2641 1.0492 8.5338 3.6136 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