Gaussian 09 GINC-KIMIK2021 CBGUSER 000125771 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 1 1 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5968.inp" -scrdir="/scratch/" chk=000125771.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125771 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 4 10 21 11 17 20 4 5 9 6 7 12 8 14 8 11 13 10 15 16 22 24 25 26 17 23 27 28 29 18 30 19 31 32 19 33 34 35 36 37 1.3751 1.3748 1.01 1.339 1.3373 1.4605 1.3926 1.4106 1.4311 1.4002 1.4073 1.5014 1.4055 1.4972 1.4106 1.3958 1.4002 1.395 1.4108 1.3995 1.0799 1.0941 1.0916 1.0911 1.3874 1.0856 1.0933 1.0953 1.0953 1.3995 1.0835 1.3975 1.0849 1.0834 1.3928 1.0868 1.0869 1.0938 1.0934 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 11 11 17 4 4 5 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 1 1 9 2 2 7 5 5 5 24 24 25 8 8 17 6 6 6 27 27 28 9 9 18 10 10 19 2 2 13 15 15 19 16 16 18 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 21 21 17 20 20 5 9 9 3 6 6 7 12 12 8 14 14 8 11 11 7 13 13 10 15 15 9 16 16 7 22 22 24 25 26 25 26 26 17 23 23 27 28 29 28 29 29 18 30 30 19 31 31 13 32 32 19 33 33 18 34 34 35 36 37 36 37 37 110.8212 125.2417 123.9371 122.4861 118.8321 118.6818 118.5409 107.4107 134.0484 107.242 129.9342 122.8238 119.88 120.4006 119.7194 118.3173 120.0846 121.598 120.3435 121.2191 118.4374 120.0945 120.9172 118.9883 107.3531 134.0908 118.556 107.1729 130.0672 122.7599 120.4884 113.9887 125.4986 110.3346 114.3775 110.8398 109.0628 109.5308 102.3767 119.4697 122.6825 117.8477 113.0939 110.4081 110.4071 106.708 106.7096 109.3496 119.3502 122.7633 117.8698 117.618 121.4381 120.944 120.1302 117.8435 122.0256 120.735 119.571 119.6931 120.9809 119.4324 119.5867 108.8007 107.6985 110.4818 110.7593 108.8749 110.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 21 21 4 4 21 21 17 17 20 20 11 11 20 20 11 11 11 17 17 17 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 11 11 5 5 8 8 6 6 7 7 3 3 15 15 3 3 10 10 1 1 9 9 8 8 23 23 9 9 30 30 10 10 31 31 15 15 33 33 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 4 4 4 4 10 10 10 10 11 11 11 11 17 17 17 17 20 20 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 6 3 6 9 16 9 16 7 22 7 22 13 32 13 32 35 36 37 35 36 37 1 6 1 6 7 12 7 12 10 15 10 15 8 14 8 14 8 11 8 11 24 25 26 24 25 26 7 13 7 13 27 28 29 27 28 29 6 13 6 13 2 22 2 22 17 23 17 23 1 16 1 16 18 30 18 30 19 31 19 31 2 32 2 32 19 33 19 33 18 34 18 34 16 34 16 34 -0.0014 179.9874 -179.999 -0.0102 -0.0045 -179.9991 179.9932 -0.0015 0.0159 178.3158 -179.9955 -1.6956 -0.0158 -179.718 179.9955 0.2933 -43.96 76.1499 -163.4295 136.029 -103.861 16.5596 179.9947 0.0048 0.0066 -179.9832 -0.0047 179.9604 179.9795 -0.0554 -0.0093 179.9896 -179.9948 0.0042 -179.9921 0.0391 -0.0048 -179.9735 0.0047 -179.9955 -179.9606 0.0392 84.6975 -151.9121 -36.8067 -95.3373 28.0531 143.1585 0.0046 -179.9859 179.9728 -0.0177 -0.0116 119.4684 -119.4931 -179.9793 -60.4992 60.5392 -0.0047 179.986 179.9955 -0.0138 179.9995 1.9075 -0.0007 -178.0927 -179.9954 -0.0866 0.014 179.9228 0.0084 -179.9965 -179.9908 0.0044 -179.9985 -1.5201 0.0004 178.4788 179.9894 0.0188 -0.0045 -179.9751 0.0005 179.6899 -179.9127 -0.2233 -0.0049 179.6517 -178.5575 1.0992 -0.0002 -179.9202 179.9706 0.0506 0.0049 179.9248 -179.6514 0.2685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10661 LenP2D= 34813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.24D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00092 0.00779 0.01388 0.01449 0.01489 0.01575 0.01922 0.01941 0.01994 0.02018 0.02024 0.02027 0.02050 0.02067 0.02072 0.02086 0.02105 0.02111 0.02136 0.02149 0.02159 0.02174 0.02236 0.02294 0.02351 0.02445 0.02748 0.06595 0.07037 0.07103 0.07354 0.07538 0.07638 0.14868 0.15720 0.15957 0.15986 0.15996 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16023 0.16071 0.16097 0.16181 0.16267 0.16481 0.21961 0.22017 0.22556 0.23220 0.23849 0.24416 0.24505 0.24629 0.24832 0.24988 0.25154 0.25576 0.26632 0.30652 0.32785 0.33126 0.34201 0.34212 0.34284 0.34402 0.34441 0.34454 0.34617 0.34752 0.35085 0.35180 0.35266 0.35309 0.35446 0.35612 0.35827 0.36083 0.36387 0.37716 0.38845 0.40571 0.41348 0.42000 0.43157 0.43755 0.44438 0.44748 0.45345 0.45386 0.45615 0.45960 0.46067 0.46522 0.46684 0.48550 0.49197 0.53125 0.55391 0.57457 RFO step: Lambda=-2.77742395D-08. 1 2 0.00041592 0.00000025 0.00000024 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 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 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 2.61830 2.66991 1.92460 2.57766 2.64026 2.81466 2.76420 2.65279 2.76825 2.66272 2.73643 2.86259 2.68657 2.86629 2.78362 2.67317 2.71933 2.71264 2.68033 2.65586 2.05999 2.08929 2.07811 2.08922 2.60797 2.06319 2.08241 2.08914 2.08912 2.66587 2.06403 2.66985 2.06826 2.06157 2.68500 2.06780 2.06870 2.07793 2.08296 2.08294 1.92542 2.18793 2.16983 2.10202 2.11366 2.06751 2.10781 1.86136 2.31402 1.88354 2.23589 2.16376 2.03707 2.09084 2.15528 2.01984 2.13457 2.12877 2.11710 2.11462 2.05147 2.12080 2.11993 2.04246 1.86242 2.35103 2.06973 1.89204 2.24445 2.14670 2.14592 2.01496 2.12231 1.92864 1.99690 1.92846 1.86757 1.86917 1.86737 2.12777 2.09692 2.05850 1.96368 1.94825 1.94840 1.86053 1.86035 1.87702 2.07722 2.12270 2.08326 2.04470 2.12826 2.11022 2.09674 2.03134 2.15510 2.11336 2.08734 2.08248 2.11466 2.08354 2.08499 1.91656 1.91581 1.91575 1.90226 1.90178 1.91154 -0.00023 3.14146 -3.14125 0.00044 0.00018 -3.14126 3.14121 -0.00023 -0.00029 3.14110 -3.14046 0.00093 0.00004 -3.14146 3.14025 -0.00126 -0.00766 2.08330 -2.09799 3.13533 -1.05690 1.04499 -3.14137 0.00013 0.00018 -3.14150 -0.00036 3.14122 3.14128 -0.00033 -0.00008 3.14108 3.14147 -0.00055 -3.14152 0.00008 0.00018 -3.14140 0.00029 -3.14114 -3.14129 0.00047 1.03531 -3.13885 -1.03023 -2.10629 0.00273 2.11135 -0.00025 3.14157 3.14133 -0.00003 -0.00138 2.08954 -2.09218 3.14022 -1.05204 1.04942 0.00002 3.14140 3.14145 -0.00036 -3.14131 0.00050 0.00044 -3.14093 3.14151 0.00016 0.00014 -3.14122 -0.00006 3.14139 -3.14130 0.00015 -3.14116 0.00031 -0.00004 3.14143 3.14129 -0.00018 -0.00013 3.14158 0.00002 3.14152 3.14139 -0.00030 -0.00008 3.14147 -3.14155 0.00000 0.00001 -3.14149 3.14148 -0.00002 0.00010 -3.14159 -3.14146 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 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0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00007 0.00007 0.00005 -0.00004 -0.00006 -0.00005 0.00008 -0.00001 0.00003 -0.00003 0.00008 -0.00007 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00004 0.00007 -0.00003 0.00001 0.00004 -0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00003 0.00002 0.00008 -0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00013 0.00006 0.00000 -0.00001 0.00010 -0.00002 0.00004 0.00000 -0.00017 -0.00021 -0.00005 -0.00008 0.00016 0.00013 0.00024 0.00008 -0.00008 -0.00024 -0.00014 -0.00026 0.00017 0.00005 0.00116 0.00111 0.00112 0.00085 0.00080 0.00080 -0.00009 -0.00005 -0.00002 0.00002 0.00003 0.00000 -0.00006 -0.00010 -0.00001 0.00010 0.00007 0.00019 0.00008 0.00005 0.00003 0.00000 0.00000 0.00011 0.00003 0.00014 -0.00090 -0.00092 -0.00090 -0.00094 -0.00095 -0.00093 0.00000 -0.00004 0.00003 -0.00001 0.00042 0.00039 0.00038 0.00038 0.00035 0.00035 -0.00002 0.00002 -0.00012 -0.00008 -0.00022 -0.00006 -0.00012 0.00005 0.00021 0.00008 0.00017 0.00004 0.00004 0.00007 -0.00006 -0.00003 -0.00016 -0.00013 -0.00003 -0.00001 0.00009 0.00008 0.00006 0.00004 -0.00007 0.00006 0.00006 0.00019 0.00006 0.00005 0.00003 0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00009 0.00008 0.00007 -0.00005 -0.00006 -0.00006 0.00008 0.00000 0.00004 -0.00003 0.00010 -0.00007 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00002 -0.00006 0.00003 -0.00003 -0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00006 -0.00002 0.00005 -0.00002 0.00000 0.00006 -0.00007 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00005 0.00000 -0.00005 -0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00006 0.00008 -0.00005 -0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00013 0.00004 -0.00001 0.00001 0.00010 -0.00001 0.00006 -0.00002 -0.00016 -0.00024 -0.00006 -0.00014 0.00016 0.00008 0.00021 0.00011 -0.00005 -0.00015 -0.00010 -0.00023 0.00015 0.00002 0.00104 0.00099 0.00100 0.00079 0.00074 0.00075 -0.00016 -0.00008 -0.00004 0.00003 0.00013 0.00012 -0.00002 -0.00003 0.00001 0.00022 0.00014 0.00036 0.00009 0.00005 -0.00001 -0.00004 -0.00009 -0.00003 -0.00009 -0.00002 -0.00139 -0.00148 -0.00142 -0.00140 -0.00149 -0.00143 0.00004 0.00000 0.00007 0.00003 0.00047 0.00044 0.00043 0.00044 0.00041 0.00040 0.00001 0.00005 -0.00006 -0.00001 -0.00021 -0.00010 -0.00015 -0.00004 0.00016 0.00004 0.00011 0.00000 0.00003 0.00010 -0.00014 -0.00007 -0.00023 -0.00019 0.00000 0.00004 0.00017 0.00014 0.00008 0.00005 -0.00006 0.00008 0.00005 0.00019 0.00005 0.00006 0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00003 -0.00004 0.00000 -0.00005 -0.00001 2.61830 2.66989 1.92460 2.57771 2.64018 2.81474 2.76427 2.65274 2.76818 2.66266 2.73651 2.86259 2.68661 2.86625 2.78372 2.67309 2.71928 2.71263 2.68032 2.65584 2.05998 2.08926 2.07808 2.08922 2.60796 2.06319 2.08240 2.08913 2.08912 2.66586 2.06403 2.66986 2.06826 2.06158 2.68499 2.06779 2.06869 2.07787 2.08296 2.08292 1.92544 2.18788 2.16987 2.10200 2.11363 2.06756 2.10784 1.86134 2.31401 1.88352 2.23590 2.16377 2.03705 2.09089 2.15525 2.01983 2.13464 2.12871 2.11707 2.11467 2.05145 2.12080 2.11999 2.04239 1.86246 2.35097 2.06976 1.89202 2.24449 2.14668 2.14597 2.01496 2.12226 1.92861 1.99688 1.92846 1.86754 1.86920 1.86743 2.12785 2.09687 2.05847 1.96372 1.94825 1.94838 1.86049 1.86038 1.87702 2.07721 2.12267 2.08330 2.04470 2.12827 2.11021 2.09672 2.03137 2.15509 2.11335 2.08737 2.08247 2.11467 2.08354 2.08497 1.91642 1.91585 1.91574 1.90227 1.90189 1.91153 -0.00016 3.14144 -3.14140 0.00020 0.00012 -3.14140 3.14137 -0.00015 -0.00008 3.14121 -3.14051 0.00078 -0.00006 3.14149 3.14040 -0.00124 -0.00662 2.08430 -2.09699 3.13612 -1.05615 1.04574 -3.14153 0.00005 0.00014 -3.14146 -0.00023 3.14134 3.14126 -0.00036 -0.00007 3.14131 -3.14157 -0.00019 -3.14143 0.00014 0.00017 -3.14144 0.00020 -3.14117 -3.14137 0.00045 1.03392 -3.14033 -1.03164 -2.10770 0.00124 2.10993 -0.00021 3.14157 3.14141 0.00000 -0.00091 2.08999 -2.09174 3.14066 -1.05163 1.04982 0.00003 3.14145 3.14140 -0.00037 -3.14152 0.00040 0.00030 -3.14097 -3.14152 0.00020 0.00025 -3.14122 -0.00003 3.14150 -3.14144 0.00008 -3.14139 0.00012 -0.00004 3.14147 3.14146 -0.00004 -0.00005 -3.14155 -0.00004 -3.14158 3.14144 -0.00011 -0.00003 3.14153 -3.14154 0.00002 -0.00001 -3.14155 3.14149 -0.00005 0.00005 3.14159 -3.14151 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003084 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.174864e-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 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 4 10 21 11 17 20 4 5 9 6 7 12 8 14 8 11 13 10 15 16 22 24 25 26 17 23 27 28 29 18 30 19 31 32 19 33 34 35 36 37 1.3855 1.4129 1.0185 1.364 1.3972 1.4895 1.4628 1.4038 1.4649 1.4091 1.4481 1.5148 1.4217 1.5168 1.473 1.4146 1.439 1.4355 1.4184 1.4054 1.0901 1.1056 1.0997 1.1056 1.3801 1.0918 1.102 1.1055 1.1055 1.4107 1.0922 1.4128 1.0945 1.0909 1.4208 1.0942 1.0947 1.0996 1.1023 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 11 11 17 4 4 5 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 1 1 9 2 2 7 5 5 5 24 24 25 8 8 17 6 6 6 27 27 28 9 9 18 10 10 19 2 2 13 15 15 19 16 16 18 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 21 21 17 20 20 5 9 9 3 6 6 7 12 12 8 14 14 8 11 11 7 13 13 10 15 15 9 16 16 7 22 22 24 25 26 25 26 26 17 23 23 27 28 29 28 29 29 18 30 30 19 31 31 13 32 32 19 33 33 18 34 34 35 36 37 36 37 37 110.3184 125.3592 124.3224 120.4369 121.1037 118.4594 120.7685 106.6479 132.5835 107.9189 128.1069 123.9741 116.7153 119.7965 123.4882 115.7284 122.3021 121.9695 121.3007 121.1589 117.5404 121.5129 121.4628 117.0243 106.7089 134.704 118.5871 108.4058 128.5974 122.9968 122.9519 115.4485 121.5996 110.5029 114.4141 110.4928 107.004 107.0955 106.9923 121.9121 120.1445 117.9435 112.5108 111.6264 111.6349 106.6007 106.5904 107.5452 119.0158 121.622 119.3622 117.1527 121.9403 120.9069 120.1343 116.3874 123.4782 121.0868 119.5961 119.3172 121.1609 119.3779 119.4612 109.8106 109.7679 109.7645 108.9915 108.9642 109.523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 21 21 4 4 21 21 17 17 20 20 11 11 20 20 11 11 11 17 17 17 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 11 11 5 5 8 8 6 6 7 7 3 3 15 15 3 3 10 10 1 1 9 9 8 8 23 23 9 9 30 30 10 10 31 31 15 15 33 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 4 4 4 4 10 10 10 10 11 11 11 11 17 17 17 17 20 20 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 6 3 6 9 16 9 16 7 22 7 22 13 32 13 32 35 36 37 35 36 37 1 6 1 6 7 12 7 12 10 15 10 15 8 14 8 14 8 11 8 11 24 25 26 24 25 26 7 13 7 13 27 28 29 27 28 29 6 13 6 13 2 22 2 22 17 23 17 23 1 16 1 16 18 30 18 30 19 31 19 31 2 32 2 32 19 33 19 33 18 34 18 34 16 34 16 -0.013 179.9923 -179.9801 0.0252 0.0103 -179.981 179.9779 -0.0134 -0.0164 179.9718 -179.935 0.0532 0.0023 180.0073 179.923 -0.072 -0.4387 119.3644 -120.2061 179.6411 -60.5557 59.8737 -179.9872 0.0077 0.0106 -179.9945 -0.0207 179.9785 179.9821 -0.0186 -0.0044 179.9709 -180.0069 -0.0317 -179.9958 0.0047 0.0103 -179.9892 0.0166 -179.9738 -179.9826 0.027 59.3192 -179.8428 -59.0275 -120.6817 0.1564 120.9716 -0.0144 179.9987 179.9852 -0.0018 -0.0791 119.722 -119.8729 179.9214 -60.2776 60.1275 0.0012 179.9888 179.992 -0.0205 -179.9838 0.0288 0.0254 -179.962 -180.0045 0.009 0.0079 -179.9786 -0.0033 179.9886 -179.9833 0.0086 -179.9753 0.0177 -0.0023 179.9907 179.9826 -0.0104 -0.0076 -180.0006 0.0014 -180.004 179.9882 -0.0172 -0.0045 179.9933 -179.9976 0.0001 0.0005 -179.994 179.9935 -0.001 0.0055 180.0 -179.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15904 0.83112 0.82456 0.72493 0.97767 1.01373 1.16677 0.10485 0.17498 0.44671 1.15914 0.83101 0.84452 0.62724 1.02118 1.03034 1.07251 0.03382 0.02081 0.37195 1.17422 0.81362 0.75302 0.44392 0.94072 0.92438 0.79895 -0.12209 0.01982 0.21994 1.17427 0.81366 0.76420 0.30086 0.88994 0.93325 0.80311 0.03107 0.19151 0.19464 1.17431 0.81373 0.75031 0.43697 0.91813 0.92165 0.76095 -0.02406 -0.06818 0.18443 1.17423 0.81381 0.74445 0.39444 0.91035 0.91491 0.80564 -0.10396 -0.11386 0.20744 1.17419 0.81366 0.75269 0.41235 0.93734 0.93241 0.81066 -0.03947 -0.28454 0.21650 1.17422 0.81371 0.75499 0.41877 0.94220 0.93070 0.79259 -0.14053 -0.26992 0.20951 1.17418 0.81374 0.74805 0.41172 0.90736 0.93537 0.83408 -0.11867 -0.11341 0.21923 1.17427 0.81378 0.76458 0.28629 0.93345 0.87475 0.81941 -0.09897 0.03088 0.19682 1.17430 0.81387 0.76137 0.53489 0.86724 0.98158 0.76892 0.08608 0.18024 0.18806 1.17409 0.81427 0.72042 0.74361 0.95466 0.87518 0.94204 0.22929 0.14155 0.24390 1.17430 0.81391 0.75217 0.57965 0.92541 0.97222 0.74833 -0.04624 0.16771 0.22223 1.17411 0.81427 0.72102 0.73573 0.94631 0.87592 0.94339 0.26993 0.13321 0.21666 1.17435 0.81396 0.75321 0.55362 0.93267 0.94381 0.74840 0.03640 0.14661 0.22995 1.17428 0.81410 0.74594 0.54526 0.90726 0.95285 0.79198 0.05010 0.14806 0.23838 1.17427 0.81410 0.75982 0.47674 0.99612 0.83169 0.80971 0.16033 0.05362 0.21120 1.17435 0.81408 0.75279 0.53841 0.92590 0.94307 0.76360 0.04672 0.08502 0.23461 1.17440 0.81408 0.76021 0.53663 0.96061 0.91979 0.73574 0.12169 -0.05161 0.22071 1.17420 0.81430 0.74099 0.71456 0.82710 0.90239 0.98926 0.09879 0.13539 0.20239 0.49363 0.18073 0.51742 0.19654 0.51391 0.20307 0.50843 0.22527 0.51769 0.25373 0.51423 0.22421 0.51778 0.25134 0.50988 0.23446 0.50990 0.23465 0.52149 0.23949 0.51658 0.22752 0.51458 0.20655 0.51666 0.23245 0.51637 0.22969 0.51080 0.22445 0.50980 0.21163 0.51051 0.23532 7.5818 -0.2078 -0.0984 7.5853 -31.7760 -80.2144 -119.4779 -11.8069 -0.0445 0.1144 45.3801 -3.0583 -42.3218 -11.8069 -0.0445 0.1144 151.3079 19.3433 -1.6272 5.7810 -40.5849 0.4186 6.6223 0.0757 0.4237 0.0430 -3997.2779 -1545.7353 -144.8027 -196.1630 7.6048 -29.6895 -3.1133 -4.2260 4.1051 -1034.7426 -1145.1323 -323.7251 0.9679 2.2971 -9.2589 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 0 244.2059999999999 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431349 0.000000 2.303585 4.869454 0.000000 1.385545 5.046928 1.462754 0.000000 3.629145 3.758428 1.403795 2.492231 0.000000 2.512929 4.263807 2.535474 1.409051 2.968537 0.000000 4.168210 2.441458 2.428004 2.803321 1.448056 2.525897 0.000000 3.731377 2.842209 2.844427 2.397037 2.546177 1.421673 1.473027 0.000000 2.310293 6.295239 1.464892 2.348048 2.626699 3.707183 3.860691 4.271873 0.000000 1.412857 7.090317 2.327148 2.296821 3.714220 3.669016 4.675662 4.650265 1.435465 0.000000 5.582774 1.364038 3.738392 4.215944 2.493516 3.784253 1.414578 2.469362 5.100752 6.039891 0.000000 4.820094 4.379184 2.525611 3.879467 1.514818 4.482915 2.610016 3.956996 3.156612 4.522333 3.016265 0.000000 4.992649 2.406805 4.280654 3.739932 3.825693 2.495491 2.483303 1.439007 5.710703 6.029648 2.781068 5.092978 0.000000 3.080628 5.218959 3.930502 2.563240 4.485174 1.516773 3.928428 2.570057 4.889965 4.463713 5.038586 5.999289 2.976426 0.000000 3.639019 7.168301 2.660987 3.756342 3.412629 5.086277 4.819666 5.497107 1.418369 2.453726 5.870532 3.299208 6.926569 6.306756 0.000000 2.539461 8.490107 3.679743 3.664166 5.029712 4.991068 6.067147 6.042484 2.496623 1.405422 7.414944 5.644031 7.403962 5.592512 2.880300 0.000000 6.189680 1.397167 5.094942 4.861168 4.289076 3.762393 2.841321 2.464742 6.559726 7.093039 2.396577 5.261134 1.380076 4.356139 7.633662 8.492678 0.000000 4.186048 8.545938 3.871847 4.699955 4.788024 6.097811 6.163583 6.705237 2.437823 2.789627 7.264352 4.692531 8.144192 7.143882 1.410717 2.468256 8.942463 0.000000 3.764321 9.123871 4.263354 4.663828 5.445976 6.058905 6.685021 6.932936 2.832426 2.404913 7.930527 5.688825 8.348937 6.844232 2.465523 1.412823 9.316857 1.420841 0.000000 7.893003 1.489455 6.207257 6.507475 4.976621 5.752805 3.806570 4.331367 7.585761 8.482059 2.485589 5.268348 3.755516 6.663395 8.324040 9.870803 2.480707 9.726711 10.416067 0.000000 1.018454 7.042349 3.289302 2.142478 4.562412 2.858060 4.924603 4.233201 3.287734 2.157798 6.327571 5.814277 5.326739 2.893216 4.554044 2.875409 6.620065 4.919824 4.248669 8.526432 0.000000 6.220340 2.080093 4.139513 4.910169 2.752599 4.704399 2.192106 3.479293 5.343019 6.463097 1.090098 2.678440 3.868613 6.041397 5.865973 7.780439 3.353257 7.276586 8.113989 2.618110 7.052233 0.000000 5.214299 3.383112 4.961179 4.133293 4.733385 2.742496 3.485464 2.200159 6.318162 6.411267 3.872082 6.083972 1.091791 2.616749 7.620005 7.725775 2.123381 8.750367 8.796148 4.603917 5.342115 4.958477 0.000000 4.990139 5.111843 2.833217 4.219716 2.165695 4.969761 3.332096 4.585821 3.129389 4.510390 3.777485 1.105602 5.760386 6.457111 3.008544 5.498753 5.973577 4.319556 5.395080 5.964746 5.990200 3.410284 6.717419 0.000000 5.770120 3.909953 3.469720 4.699973 2.209313 5.055356 2.776018 4.242949 4.244698 5.586020 2.623201 1.099690 5.138702 6.555081 4.368450 6.737314 5.012111 5.744462 6.780510 4.538061 6.737171 1.932549 6.199947 1.772788 0.000000 4.987401 5.115059 2.831098 4.218000 2.165542 4.969215 3.333588 4.586639 3.125668 4.506796 3.780629 1.105569 5.761931 6.456396 3.004380 5.494782 5.976092 4.315406 5.390886 5.969145 5.987634 3.414465 6.718556 1.778560 1.772628 0.000000 2.673062 6.246083 4.159367 2.697194 5.001578 2.189693 4.715543 3.491418 4.816788 4.080274 5.940917 6.482671 4.064640 1.101961 6.218692 5.011213 5.444464 6.858952 6.352684 7.709255 2.152947 6.889345 3.705238 6.849857 7.170678 6.848787 0.000000 3.837644 5.273083 4.579177 3.294792 5.004239 2.181463 4.299625 2.906496 5.584150 5.193176 5.264048 6.497700 2.977524 1.105525 6.983365 6.302937 4.286184 7.839105 7.549397 6.652755 3.618297 6.295934 2.428236 7.096772 6.971513 6.869052 1.769918 0.000000 3.839177 5.271655 4.580010 3.295730 5.004619 2.181564 4.299248 2.905655 5.585361 5.194696 5.263146 6.498251 2.975652 1.105517 6.984478 6.304567 4.284316 7.840372 7.550890 6.650747 3.619841 6.295068 2.425896 6.870047 6.972485 7.096598 1.769793 1.783598 0.000000 4.507714 6.951402 3.023555 4.350790 3.320039 5.557476 4.767276 5.703276 2.197561 3.459713 5.601761 2.726489 7.083242 6.906387 1.092237 3.972185 7.606081 2.166596 3.447492 7.965740 5.475869 5.400821 7.891579 2.340125 3.694272 2.336309 6.962050 7.545715 7.546605 0.000000 2.871208 9.185186 4.513613 4.189495 5.905065 5.380188 6.809562 6.581040 3.492875 2.191033 8.196642 6.648246 7.863852 5.696921 3.974769 1.094478 9.045336 3.462485 2.186882 10.609213 2.812145 8.652421 8.045659 6.531084 7.731098 6.527213 4.935689 6.380188 6.381931 5.066592 0.000000 7.155056 2.120629 6.174224 5.861813 5.376846 4.672906 3.929930 3.473423 7.638063 8.123159 3.355190 6.302970 2.180772 5.025704 8.724072 9.515714 1.090937 10.028833 10.378051 2.613001 7.506757 4.198316 2.494069 7.010352 5.974440 7.013081 6.127634 4.823898 4.821719 8.691229 10.023745 0.000000 5.279474 9.300101 4.805759 5.744851 5.560126 7.129868 6.982503 7.649950 3.430596 3.883708 7.978800 5.203222 9.084428 8.219032 2.170769 3.449997 9.803201 1.094234 2.176848 10.396830 6.008383 7.865068 9.741759 4.735309 6.179722 4.731412 7.952073 8.905188 8.906370 2.486695 4.354600 10.893837 0.000000 4.688587 10.218322 5.355915 5.692572 6.537244 7.070922 7.779071 7.997947 3.926975 3.402084 9.023793 6.725612 9.404589 7.757837 3.448855 2.170693 10.396904 2.178803 1.094708 11.509381 5.029141 9.191539 9.813301 6.385133 7.808512 6.380941 7.175186 8.453664 8.455195 4.337506 2.512069 11.453220 2.495042 0.000000 8.152796 2.130190 6.245808 6.783061 4.906126 6.232524 3.984643 4.831397 7.527409 8.568532 2.570244 4.873928 4.535683 7.309924 8.091417 9.921619 3.392754 9.501990 10.322432 1.099591 8.881727 2.225490 5.481819 5.531279 3.985673 5.533932 8.306044 7.372840 7.372749 7.599961 10.741833 3.682654 10.075501 11.404684 0.000000 8.407871 2.131657 6.816030 7.033858 5.631845 6.201953 4.430249 4.809104 8.203415 9.051985 3.196430 5.963654 4.081374 6.999393 8.971267 10.441595 2.779052 10.364248 11.022758 1.102255 8.994865 3.372313 4.807499 6.526304 5.247659 6.772422 8.060815 7.047517 6.812710 8.633421 11.149349 2.649763 11.046405 12.113690 1.792462 0.000000 8.411308 2.131605 6.821432 7.037150 5.637908 6.203080 4.434362 4.810115 8.209700 9.057095 3.201211 5.971636 4.078688 6.998353 8.978994 10.447106 2.774253 10.372065 11.029573 1.102243 8.997377 3.379932 4.802931 6.775662 5.255168 6.540499 8.060696 6.813487 7.042145 8.642030 11.154125 2.640290 11.055001 12.120665 1.792148 1.800540 0.000000 0.7864645 0.2092378 0.1657922 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10602 LenP2D= 34488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -804.054599727948 -804.106566127706 -0.051966399757 -804.047421169851 0.059144957855 -804.042180822233 0.005240347617 -804.309641414001 -0.267460591768 -804.332188543404 -0.022547129403 -804.348315361280 -0.016126817875 -804.349049987761 -0.000734626482 -804.349250891128 -0.000200903366 -804.349287121670 -0.000036230542 -804.349291507150 -0.000004385481 -804.349452063653 -0.000160556503 -804.349452097164 -0.000000033511 -804.349452334929 -0.000000237765 -804.349452594408 -0.000000259480 -804.349452623505 -0.000000029096 -804.349452626004 -0.000000002500 -804.349452626104 -0.000000000100 -804.349452626111 -0.000000000007 -804.349452626133 -0.000000000023 -804.349452626 20 8.018142180149e+02 -4.769210939241e+03 1.703368940472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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. 2.98289588e+00 -8.17622004e-02 -3.87327848e-02 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 7 7 6 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 0.008781533 0.035197073 0.000040982 0.011124615 -0.025300060 0.004575497 0.026820991 -0.048431636 -0.000541962 0.012080272 0.034508241 -0.000783074 -0.025406685 -0.019640798 0.003079769 -0.013118071 0.014416742 0.000263311 -0.002160430 -0.022925836 -0.000053109 -0.015333404 0.031354066 -0.000087942 -0.007262880 -0.039464118 0.000379395 -0.022361462 0.004714400 0.000373284 -0.004097463 -0.006506812 -0.001981654 -0.003915124 -0.002383944 0.006887512 0.028841556 0.001732548 -0.000531343 0.001140149 0.002277403 0.000030220 0.000420004 -0.005690652 -0.001616851 0.002134789 0.009942789 0.000011105 0.000441651 0.052961630 -0.000346535 0.004216562 -0.016477015 0.000077164 -0.012459597 0.011204838 0.000317489 0.006645597 -0.009895834 -0.001572435 -0.000511217 0.007682256 0.000065607 -0.005703167 -0.006609229 0.000697575 -0.000875386 0.003366894 0.000087704 -0.002681373 -0.005932162 -0.005694529 0.008451002 -0.001917307 -0.001177851 -0.008863038 -0.001074997 -0.000575062 -0.004502118 0.002448896 -0.000002064 0.004321905 0.005321900 0.003455207 0.004317140 0.005323387 -0.003456211 0.004289658 -0.004610825 -0.000157586 -0.003223322 0.005920730 -0.000042166 0.004330690 0.001277289 0.000215353 -0.002643671 -0.004246210 0.000048144 -0.005317069 0.000951309 -0.000051650 0.002716044 -0.005293545 0.001615726 0.006121163 -0.005382135 -0.003857751 0.003240158 0.001180725 0.000308732 0.052961630 0.012466751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.374931674742 -804.374943187159 -0.000011512417 -804.374943109163 0.000000077996 -804.374943214950 -0.000000105787 -804.374943222942 -0.000000007992 -804.374943224148 -0.000000001206 -804.374943224224 -0.000000000076 -804.374943224241 -0.000000000016 -804.374943224 8 8.002962219240e+02 -4.719225494034e+03 1.679423699378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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 -14.227798 -14.165578 -10.103394 -10.087601 -10.080005 -10.075501 -10.065791 -10.062148 -10.060047 -10.056908 -10.054263 -10.048135 -10.043580 -10.026660 -10.015804 -10.015328 -10.014645 -10.013667 -10.011392 -10.004466 -1.064421 -1.026007 -0.924079 -0.885525 -0.872948 -0.855155 -0.840579 -0.806988 -0.791426 -0.777873 -0.774782 -0.739966 -0.728896 -0.706884 -0.690866 -0.665907 -0.639339 -0.625522 -0.615245 -0.596235 -0.585814 -0.565469 -0.562766 -0.556708 -0.550940 -0.539576 -0.520925 -0.510601 -0.504465 -0.497043 -0.496441 -0.493269 -0.490766 -0.488284 -0.487935 -0.476873 -0.476415 -0.458996 -0.448378 -0.435497 -0.428007 -0.418733 -0.409243 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0.712816 0.725944 0.735557 0.748583 0.768426 0.781487 0.804699 0.815311 0.824874 0.835515 0.849772 0.864261 0.878509 0.888427 0.896136 0.904494 0.932182 0.934628 0.941579 0.952836 0.964806 0.965193 0.983225 0.983971 1.012127 1.039148 1.052528 1.065119 1.071999 1.084780 1.097171 1.112310 1.127979 1.141313 1.183703 1.193139 1.225694 1.240209 1.284791 1.307527 1.366169 1.378141 1.399296 22.155386 22.325871 22.363217 22.400949 22.438817 22.448050 22.467871 22.484781 22.510585 22.517082 22.526409 22.559591 22.574512 22.589102 22.617847 22.668380 22.688667 22.722243 31.316320 31.403036 22.045770 22.044321 15.953252 15.954650 15.952701 15.956622 15.952902 15.953436 15.953404 15.954392 15.952805 15.953787 15.951698 15.952155 15.955453 15.954471 15.954536 15.954974 15.956065 15.955475 1.913441 1.809650 1.548822 1.562767 1.572988 1.621758 1.596772 1.590848 1.599574 1.675953 1.464357 1.595891 1.547775 1.589061 1.475962 1.487984 1.480066 1.563325 1.378614 1.393076 1.523331 1.118032 1.490937 1.349099 1.239087 1.454485 0.963224 1.368014 1.254778 1.302967 1.379252 0.950872 1.356219 1.414446 1.083326 1.363358 1.082724 1.171050 1.410064 1.500507 1.149228 1.496886 1.208931 1.449798 1.166355 1.230214 1.247440 1.250719 1.441213 1.597994 1.547177 1.492443 1.518764 1.632916 1.750202 1.460921 1.319434 1.562397 1.136157 1.317570 1.752521 1.340414 1.290245 1.208789 1.616905 1.311356 1.335806 1.337560 1.063822 0.941483 1.170959 1.285802 1.290447 1.359624 1.421207 1.041260 1.344136 1.344498 1.451989 1.481404 1.626692 1.706627 1.294188 1.054080 1.611318 1.239901 1.485366 1.303500 1.514373 1.727964 1.654001 1.894444 1.123508 1.652522 1.378242 1.305222 1.643640 1.810118 1.591610 1.295627 1.787460 1.509838 2.056548 2.162194 1.313381 1.379815 1.564203 2.268713 2.371452 1.470374 2.055941 1.970006 1.428913 1.841076 1.691233 1.453622 2.378847 2.245986 2.220906 1.490861 2.050495 2.419147 1.925141 2.007685 1.493428 2.201593 1.474609 2.692426 1.536084 2.055347 1.561016 2.430173 2.684946 2.305184 1.674448 2.490104 2.011441 1.878919 2.756773 2.116391 2.985735 2.602458 1.643923 2.158095 2.573038 2.397376 2.900570 2.487575 2.626888 2.393182 2.465631 2.654755 2.670488 2.696615 2.543313 2.669851 2.611811 2.806870 3.000669 2.932760 2.857217 2.811999 2.857094 2.945100 2.898825 2.738153 2.710215 2.523589 2.657092 2.738754 2.745139 2.533814 2.792882 2.794048 2.532936 2.797010 2.731145 2.681679 2.701515 2.912619 2.799900 2.945141 3.103165 2.895339 2.804072 2.849716 3.153176 2.922585 2.824294 2.876108 2.904364 3.558249 3.108653 3.813071 57.409879 57.403798 57.406366 57.393655 57.409340 57.413340 57.408831 57.404542 57.392940 57.400207 57.403326 57.404657 57.397533 57.393008 57.396131 57.401064 57.390674 57.387348 80.071210 80.071646 8.002962219240D+02 PT5513.400S Sun Jul 2 02:04:34 2017 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 N N C 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 -0.424365 -0.012509 0.033494 -0.096510 0.131756 0.252555 0.274209 0.373772 0.188344 0.204743 -0.356548 -0.839021 -0.309676 -0.830549 -0.332993 -0.368221 -0.287577 -0.278546 -0.192221 -0.599363 0.325636 0.286042 0.283025 0.266299 0.228580 0.261553 0.230877 0.255653 0.255450 0.239013 0.255899 0.278868 0.250891 0.253942 0.264751 0.278571 0.254176 1.00000 -10.07550 -10.06579 -10.06215 -10.06005 -10.05691 -10.05426 -10.04813 -10.04358 -10.02666 -10.01580 -10.01533 -10.01465 -10.01367 -10.01139 -10.00447 -1.06442 -1.02601 -0.92408 -0.88552 -0.87295 -0.85516 -0.84058 -0.80699 -0.79143 -0.77787 -0.77478 -0.73997 -0.72890 -0.70688 -0.69087 -0.66591 -0.63934 -0.62552 -0.61524 -0.59624 -0.58581 -0.56547 -0.56277 -0.55671 -0.55094 -0.53958 -0.52093 -0.51060 -0.50447 -0.49704 -0.49644 -0.49327 -0.49077 -0.48828 -0.48794 -0.47687 -0.47641 -0.45900 -0.44838 -0.43550 -0.42801 -0.41873 -0.40924 -0.40800 -0.40209 -0.37227 -0.34237 -0.31907 -0.29951 -0.22730 -0.19932 -0.15297 -0.13839 -0.11591 -0.08558 -0.07536 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15909 0.83113 0.82254 0.74831 0.96942 1.00223 1.15801 0.13240 0.18642 0.45057 1.15923 0.83102 0.83943 0.67589 0.99731 1.00298 1.07279 0.04850 0.05924 0.38111 1.17430 0.81369 0.74780 0.51224 0.92645 0.89652 0.79767 -0.13636 -0.02144 0.22517 1.17436 0.81372 0.76238 0.36234 0.87719 0.91281 0.78956 0.00825 0.12177 0.19929 1.17437 0.81376 0.75033 0.46662 0.90765 0.91531 0.75337 0.00642 -0.10936 0.19458 1.17428 0.81386 0.74348 0.42432 0.90288 0.90509 0.80211 -0.05519 -0.12473 0.21173 1.17429 0.81376 0.74612 0.49160 0.91499 0.90596 0.80111 -0.04351 -0.29103 0.22821 1.17434 0.81378 0.75060 0.49684 0.92403 0.90366 0.77777 -0.12999 -0.28713 0.21406 1.17426 0.81379 0.74494 0.46848 0.89360 0.92004 0.82178 -0.12065 -0.11682 0.22671 1.17436 0.81383 0.76295 0.33138 0.91718 0.85346 0.81358 -0.10035 0.01264 0.20453 1.17437 0.81391 0.76179 0.54804 0.85699 0.97293 0.75668 0.11240 0.18973 0.19360 1.17414 0.81428 0.71911 0.75687 0.94425 0.86391 0.93937 0.25078 0.13870 0.22848 1.17433 0.81394 0.75148 0.58215 0.91426 0.96583 0.75100 -0.04343 0.16121 0.22755 1.17415 0.81430 0.71959 0.74207 0.94071 0.86302 0.93975 0.26664 0.13272 0.22075 1.17437 0.81399 0.75231 0.57185 0.92580 0.93741 0.74995 0.01774 0.14426 0.23713 1.17432 0.81411 0.74610 0.55925 0.90325 0.94669 0.78579 0.05123 0.14625 0.24063 1.17435 0.81412 0.76018 0.49999 0.98989 0.80407 0.80737 0.13077 0.02545 0.22189 1.17439 0.81410 0.75300 0.55121 0.91883 0.93306 0.75658 0.04496 0.08608 0.23709 1.17444 0.81412 0.75975 0.55110 0.95287 0.90710 0.73192 0.12251 -0.04714 0.22590 1.17425 0.81434 0.73966 0.72089 0.81424 0.89573 0.98374 0.09419 0.14696 0.20701 0.48826 0.18365 0.51396 0.21191 0.51146 0.21568 0.50474 0.23236 0.51539 0.25960 0.50478 0.23235 0.51364 0.26015 0.50537 0.23710 0.50538 0.23718 0.51742 0.23364 0.51186 0.23304 0.51053 0.20991 0.51302 0.24036 0.51270 0.23783 0.50878 0.24678 0.50595 0.21897 0.50597 0.21921 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 N N C 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 -0.460119 -0.067507 0.063956 -0.021667 0.126955 0.202167 0.258507 0.362052 0.173866 0.216430 -0.380435 -0.829899 -0.298320 -0.813683 -0.324819 -0.367606 -0.228065 -0.269302 -0.192563 -0.591007 0.328091 0.274126 0.272860 0.262898 0.225010 0.262871 0.226212 0.257531 0.257436 0.248949 0.255093 0.279560 0.246615 0.249468 0.244437 0.275083 0.274820 1.00000 2.83594528e+00 -3.95467972e-02 -5.02253133e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2083 -0.1005 -0.0128 7.2090 -29.6575 -78.1447 -120.8734 -11.3439 0.0793 -0.5585 46.5678 -1.9195 -44.6482 -11.3439 0.0793 -0.5585 159.1280 22.0792 0.3100 5.3808 -42.2101 0.3932 6.4360 2.1113 -0.1479 0.0825 -4006.2207 -1588.2439 -147.8982 -235.8003 3.2451 -39.5689 7.2745 2.0972 11.9283 -1058.2435 -1172.8309 -345.9123 -1.1485 0.8490 -5.8842 0 -804.3749432 8.312E-9 1.948E-5 34.6219864,-1.427118,-33.1948684,-8.433889,0.0589849,-0.4151977 C01 [X(C18H17N2)] 2.6648976 0.0008182 -0.0032016 @ -0.000006365 -0.000023643 -0.000012088 0.000016789 0.000063274 -0.000027061 0.000001928 -0.000050621 0.000012073 0.000021344 0.000048368 -0.000000612 -0.000072923 -0.000000955 -0.000004754 -0.000048470 0.000006213 -0.000006267 0.000069451 -0.000055719 0.000007901 0.000025041 0.000054185 0.000003851 0.000008214 0.000024127 -0.000010636 -0.000001920 0.000004494 0.000001854 -0.000044890 0.000023372 0.000014116 0.000012385 -0.000013859 0.000012163 -0.000014541 -0.000039494 0.000008140 0.000004004 -0.000009531 -0.000001982 -0.000003515 -0.000000013 0.000000008 0.000012652 0.000001683 0.000001486 -0.000009041 -0.000029812 -0.000005332 -0.000000151 -0.000000387 0.000004130 0.000001547 -0.000007705 -0.000001384 0.000024299 -0.000041730 0.000016911 0.000005647 0.000001841 0.000007479 0.000000011 0.000004986 -0.000001034 -0.000001248 0.000000837 -0.000002286 0.000003520 -0.000000824 0.000000744 -0.000013710 0.000007297 -0.000003537 0.000011170 0.000007401 -0.000005184 0.000004602 0.000001002 0.000005712 -0.000002228 0.000000042 -0.000004053 -0.000003640 -0.000002855 -0.000000629 0.000001634 0.000001292 -0.000003529 0.000000270 -0.000005143 -0.000001758 -0.000000606 0.000002037 0.000004287 0.000000896 0.000003052 0.000002346 0.000003480 -0.000003073 0.000002167 -0.000008053 0.000023027 -0.000006714 0.000004242 -0.000000444 0.000003556 -0.000001824 0.000007276 -0.000010084 244.2059999999999 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000125771 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H17N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.2059999999999 1 1 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6867.inp" -scrdir="/scratch/" chk=000125771-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 000125771 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000022 0.009971 0.002527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599358e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.1306329556 234 548 234 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431349 0.000000 2.303586 4.869454 0.000000 1.385545 5.046928 1.462754 0.000000 3.629146 3.758428 1.403795 2.492231 0.000000 2.512929 4.263808 2.535474 1.409051 2.968538 0.000000 4.168211 2.441458 2.428004 2.803321 1.448057 2.525897 0.000000 3.731377 2.842208 2.844427 2.397038 2.546176 1.421673 1.473026 0.000000 2.310293 6.295239 1.464893 2.348047 2.626699 3.707183 3.860691 4.271873 0.000000 1.412857 7.090316 2.327148 2.296820 3.714220 3.669016 4.675662 4.650265 1.435464 0.000000 5.582774 1.364037 3.738392 4.215944 2.493516 3.784253 1.414578 2.469362 5.100753 6.039891 0.000000 4.820095 4.379184 2.525611 3.879467 1.514818 4.482915 2.610017 3.956996 3.156612 4.522333 3.016266 0.000000 4.992649 2.406805 4.280654 3.739932 3.825693 2.495492 2.483303 1.439007 5.710703 6.029648 2.781068 5.092978 0.000000 3.080628 5.218959 3.930502 2.563240 4.485174 1.516773 3.928428 2.570057 4.889965 4.463712 5.038586 5.999289 2.976426 0.000000 3.639020 7.168301 2.660987 3.756342 3.412630 5.086276 4.819667 5.497107 1.418369 2.453726 5.870532 3.299208 6.926569 6.306755 0.000000 2.539461 8.490107 3.679744 3.664166 5.029713 4.991068 6.067148 6.042484 2.496623 1.405423 7.414945 5.644031 7.403962 5.592512 2.880300 0.000000 6.189680 1.397167 5.094942 4.861168 4.289075 3.762393 2.841321 2.464742 6.559726 7.093039 2.396577 5.261134 1.380076 4.356139 7.633662 8.492679 0.000000 4.186048 8.545938 3.871847 4.699954 4.788025 6.097811 6.163584 6.705237 2.437823 2.789627 7.264352 4.692531 8.144192 7.143882 1.410717 2.468256 8.942463 0.000000 3.764320 9.123870 4.263354 4.663827 5.445976 6.058904 6.685020 6.932936 2.832425 2.404912 7.930526 5.688825 8.348936 6.844231 2.465523 1.412823 9.316856 1.420841 0.000000 7.893003 1.489455 6.207257 6.507475 4.976621 5.752805 3.806570 4.331367 7.585761 8.482058 2.485589 5.268348 3.755516 6.663395 8.324040 9.870804 2.480707 9.726711 10.416067 0.000000 1.018454 7.042349 3.289302 2.142478 4.562413 2.858060 4.924603 4.233201 3.287734 2.157798 6.327571 5.814277 5.326739 2.893216 4.554044 2.875409 6.620065 4.919824 4.248669 8.526432 0.000000 6.220340 2.080093 4.139512 4.910168 2.752598 4.704399 2.192106 3.479292 5.343019 6.463096 1.090098 2.678440 3.868612 6.041397 5.865973 7.780439 3.353257 7.276586 8.113988 2.618111 7.052232 0.000000 5.214299 3.383112 4.961179 4.133293 4.733386 2.742496 3.485464 2.200159 6.318163 6.411267 3.872082 6.083973 1.091791 2.616749 7.620006 7.725776 2.123381 8.750367 8.796148 4.603917 5.342116 4.958477 0.000000 4.990139 5.111842 2.833217 4.219715 2.165694 4.969761 3.332096 4.585821 3.129389 4.510389 3.777485 1.105602 5.760386 6.457111 3.008544 5.498753 5.973576 4.319556 5.395079 5.964746 5.990199 3.410284 6.717420 0.000000 5.770120 3.909953 3.469719 4.699973 2.209312 5.055356 2.776019 4.242948 4.244697 5.586019 2.623202 1.099690 5.138702 6.555080 4.368449 6.737314 5.012111 5.744462 6.780509 4.538061 6.737170 1.932549 6.199947 1.772788 0.000000 4.987401 5.115058 2.831097 4.218000 2.165542 4.969215 3.333588 4.586639 3.125667 4.506795 3.780629 1.105568 5.761931 6.456395 3.004380 5.494782 5.976092 4.315406 5.390885 5.969145 5.987633 3.414465 6.718556 1.778559 1.772627 0.000000 2.673062 6.246082 4.159368 2.697195 5.001578 2.189693 4.715543 3.491419 4.816789 4.080274 5.940917 6.482671 4.064640 1.101961 6.218692 5.011214 5.444464 6.858952 6.352684 7.709255 2.152947 6.889345 3.705238 6.849857 7.170679 6.848787 0.000000 3.837644 5.273083 4.579177 3.294792 5.004239 2.181463 4.299624 2.906496 5.584150 5.193177 5.264048 6.497700 2.977523 1.105525 6.983365 6.302937 4.286183 7.839105 7.549397 6.652755 3.618298 6.295934 2.428236 7.096772 6.971512 6.869051 1.769918 0.000000 3.839177 5.271654 4.580010 3.295730 5.004619 2.181564 4.299248 2.905655 5.585361 5.194696 5.263145 6.498251 2.975652 1.105517 6.984477 6.304566 4.284316 7.840372 7.550889 6.650746 3.619841 6.295068 2.425896 6.870046 6.972484 7.096597 1.769793 1.783598 0.000000 4.507714 6.951401 3.023555 4.350789 3.320040 5.557476 4.767276 5.703276 2.197561 3.459713 5.601761 2.726490 7.083242 6.906387 1.092236 3.972185 7.606081 2.166596 3.447491 7.965740 5.475868 5.400821 7.891579 2.340125 3.694272 2.336310 6.962050 7.545715 7.546604 0.000000 2.871208 9.185186 4.513613 4.189495 5.905066 5.380188 6.809562 6.581040 3.492875 2.191033 8.196642 6.648247 7.863852 5.696920 3.974770 1.094478 9.045336 3.462485 2.186883 10.609213 2.812145 8.652420 8.045659 6.531084 7.731098 6.527213 4.935689 6.380188 6.381931 5.066591 0.000000 7.155056 2.120628 6.174224 5.861813 5.376846 4.672906 3.929929 3.473423 7.638063 8.123159 3.355189 6.302970 2.180772 5.025704 8.724072 9.515714 1.090937 10.028832 10.378050 2.613001 7.506757 4.198315 2.494069 7.010351 5.974440 7.013080 6.127634 4.823898 4.821719 8.691229 10.023745 0.000000 5.279475 9.300101 4.805759 5.744851 5.560126 7.129868 6.982504 7.649950 3.430597 3.883708 7.978801 5.203222 9.084429 8.219032 2.170769 3.449998 9.803201 1.094234 2.176848 10.396831 6.008383 7.865068 9.741760 4.735309 6.179722 4.731412 7.952074 8.905188 8.906370 2.486695 4.354600 10.893837 0.000000 4.688587 10.218322 5.355916 5.692572 6.537244 7.070921 7.779072 7.997947 3.926975 3.402084 9.023793 6.725612 9.404589 7.757837 3.448855 2.170693 10.396904 2.178803 1.094709 11.509381 5.029141 9.191539 9.813302 6.385133 7.808512 6.380941 7.175187 8.453664 8.455195 4.337506 2.512069 11.453220 2.495042 0.000000 8.152796 2.130189 6.245808 6.783061 4.906126 6.232524 3.984643 4.831396 7.527410 8.568532 2.570244 4.873928 4.535683 7.309924 8.091418 9.921619 3.392753 9.501991 10.322432 1.099591 8.881726 2.225491 5.481819 5.531279 3.985674 5.533932 8.306044 7.372839 7.372749 7.599961 10.741833 3.682653 10.075501 11.404685 0.000000 8.407871 2.131657 6.816029 7.033857 5.631844 6.201952 4.430249 4.809103 8.203414 9.051984 3.196429 5.963653 4.081374 6.999393 8.971267 10.441595 2.779051 10.364247 11.022757 1.102255 8.994865 3.372313 4.807499 6.526304 5.247659 6.772421 8.060814 7.047516 6.812709 8.633420 11.149348 2.649763 11.046405 12.113689 1.792462 0.000000 8.411309 2.131605 6.821432 7.037150 5.637908 6.203081 4.434363 4.810115 8.209701 9.057095 3.201211 5.971636 4.078688 6.998353 8.978994 10.447107 2.774253 10.372065 11.029573 1.102243 8.997377 3.379933 4.802932 6.775663 5.255169 6.540499 8.060697 6.813487 7.042145 8.642030 11.154125 2.640289 11.055002 12.120666 1.792148 1.800540 0.000000 C18H17N2(1+) 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 0 244.2059999999999 AuxInfo=1/0/N:12,14,20,18,19,15,16,13,17,11,5,6,8,9,7,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s2s7;s5;s8;s6;s9;s10;s2s13;s15;s16s18;s2;s1;s11;s13;s12;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7864645 0.2092378 0.1657922 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= 11935 NPrTT= 61197 LenC2= 10602 LenP2D= 34488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -804.101948169665 -804.145764612255 -0.043816442590 -804.104892076414 0.040872535841 -804.069505751753 0.035386324661 -804.330529836641 -0.261024084889 -804.356396966922 -0.025867130281 -804.373700624020 -0.017303657098 -804.374667739546 -0.000967115526 -804.374818874677 -0.000151135132 -804.374852190056 -0.000033315379 -804.374855805409 -0.000003615353 -804.374942221347 -0.000086415938 -804.374942288649 -0.000000067302 -804.374942486286 -0.000000197636 -804.374942682692 -0.000000196406 -804.374942708430 -0.000000025738 -804.374942712277 -0.000000003847 -804.374942712380 -0.000000000103 -804.374942712392 -0.000000000013 -804.374942712411 -0.000000000019 -804.374942712 20 8.002962186657e+02 -4.719225524831e+03 1.679423730498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.00D+03 2.43D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.33D+02 2.68D+00. 111 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.92D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 6.27D-04 2.18D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.48D-08 1.75D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.45D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.70D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.084 -2.358 217.921 -0.005 -0.012 90.217 968.641 31.063 474.079 0.007 -0.013 143.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3249S Sun Jul 2 02:18:27 2017 -14.22780 -14.16558 -10.10339 -10.08760 -10.08000 -10.07550 -10.06579 -10.06215 -10.06005 -10.05691 -10.05426 -10.04813 -10.04358 -10.02666 -10.01580 -10.01533 -10.01464 -10.01367 -10.01139 -10.00446 -1.06442 -1.02601 -0.92408 -0.88552 -0.87295 -0.85516 -0.84058 -0.80699 -0.79143 -0.77787 -0.77478 -0.73997 -0.72890 -0.70688 -0.69087 -0.66591 -0.63934 -0.62552 -0.61524 -0.59624 -0.58581 -0.56547 -0.56277 -0.55671 -0.55094 -0.53958 -0.52092 -0.51060 -0.50446 -0.49704 -0.49644 -0.49327 -0.49077 -0.48828 -0.48793 -0.47687 -0.47641 -0.45900 -0.44838 -0.43550 -0.42801 -0.41873 -0.40924 -0.40800 -0.40209 -0.37227 -0.34237 -0.31907 -0.29951 -0.22730 -0.19932 -0.15296 -0.13839 -0.11591 -0.08558 -0.07536 -0.06566 -0.04449 -0.03901 -0.01687 -0.01465 -0.01435 -0.00892 -0.00078 0.00633 0.00979 0.01510 0.02153 0.02682 0.03242 0.03580 0.03857 0.04400 0.05571 0.05719 0.06131 0.06791 0.07790 0.08027 0.08735 0.08780 0.09695 0.10177 0.11060 0.11333 0.12384 0.12528 0.13022 0.13577 0.13920 0.14611 0.15161 0.16130 0.16404 0.17097 0.17628 0.17724 0.18449 0.19301 0.19607 0.19961 0.20569 0.22030 0.23036 0.23379 0.23768 0.23867 0.24430 0.24580 0.25093 0.25933 0.26707 0.27072 0.27332 0.27917 0.28696 0.28943 0.29596 0.29799 0.30445 0.30655 0.31149 0.32361 0.33617 0.33865 0.34738 0.35295 0.37561 0.38171 0.38963 0.40863 0.40954 0.41871 0.43274 0.44247 0.45145 0.46669 0.48649 0.49012 0.50597 0.51055 0.52062 0.52682 0.52832 0.53411 0.55346 0.58410 0.59409 0.62365 0.67216 0.69873 0.71282 0.72594 0.73556 0.74858 0.76843 0.78149 0.80470 0.81531 0.82487 0.83552 0.84977 0.86426 0.87851 0.88843 0.89614 0.90449 0.93218 0.93463 0.94158 0.95285 0.96481 0.96520 0.98323 0.98397 1.01213 1.03915 1.05253 1.06512 1.07200 1.08478 1.09717 1.11231 1.12798 1.14131 1.18370 1.19314 1.22570 1.24021 1.28479 1.30752 1.36617 1.37814 1.39930 22.15539 22.32587 22.36322 22.40095 22.43882 22.44805 22.46787 22.48478 22.51059 22.51708 22.52641 22.55959 22.57451 22.58910 22.61785 22.66838 22.68867 22.72224 31.31632 31.40304 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 N N C 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 -0.460137 -0.067536 0.063921 -0.021720 0.126980 0.202203 0.258583 0.362002 0.173885 0.216439 -0.380401 -0.829920 -0.298361 -0.813700 -0.324802 -0.367621 -0.228031 -0.269303 -0.192560 -0.591004 0.328090 0.274130 0.272864 0.262903 0.225014 0.262880 0.226211 0.257531 0.257435 0.248950 0.255092 0.279559 0.246615 0.249467 0.244437 0.275084 0.274819 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.132047 -0.067536 0.063921 -0.021720 0.126980 0.202203 0.258583 0.362002 0.173885 0.216439 -0.106271 -0.079123 -0.025497 -0.072523 -0.075852 -0.112529 0.051528 -0.022687 0.056907 0.203337 1.00000 -2.66473500e+00 3.18257495e-02 1.55399322e-03 4.25083966e+02 -2.35817113e+00 2.17920773e+02 -5.39118512e-03 -1.21018483e-02 9.02173397e+01 -8.4505 -0.0006 0.0002 0.0006 5.3596 8.7500 40.3014 61.9180 66.4323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2414 61.9101 66.4128 77.0936 103.9322 119.7414 152.8809 172.7343 174.9481 241.0392 245.1962 275.4418 297.7633 310.8463 342.0920 347.1464 394.0656 405.8423 435.6070 463.5985 466.8240 476.1053 550.1753 566.4225 566.4597 585.8418 590.1701 611.1567 618.8750 660.6927 688.4422 718.9813 742.8399 764.4054 766.3471 785.2775 803.9947 825.3050 867.8998 870.7781 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