Gaussian 09 GINC-KIMIK2026 CBGUSER 000244047 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:8,9,15,5,6,17,16,14,13,7,4,12,10,11,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2/rA:40NN2NCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s5;s6;;s2s3s10;s10;s10;s12;s12;s13;s14s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13301.inp" -scrdir="/scratch/" chk=000244047.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 000244047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 4 5 6 7 11 11 39 40 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 30 31 11 12 13 14 15 16 32 17 33 34 35 36 17 37 38 1.4985 1.5005 1.5019 1.4722 1.2943 1.4321 1.0102 1.0106 1.5461 1.1102 1.1122 1.5298 1.1135 1.1114 1.5298 1.1133 1.1114 1.1132 1.1127 1.0964 1.0982 1.0941 1.0959 1.0985 1.0942 1.4942 1.4094 1.4007 1.4045 1.4915 1.3967 1.0895 1.3962 1.0882 1.1032 1.1015 1.0957 1.3989 1.0875 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 11 11 39 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 22 2 2 2 4 4 24 5 5 5 26 26 27 6 6 6 29 29 30 11 11 12 2 2 3 10 10 14 10 10 16 12 12 17 12 12 12 34 34 35 13 13 17 14 14 16 1 1 1 2 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 15 15 15 16 16 16 17 17 17 5 6 6 11 39 40 40 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 10 10 14 15 15 16 32 32 17 33 33 34 35 36 35 36 36 17 37 37 16 38 38 111.7423 110.9345 111.3588 122.8788 116.8317 116.3411 111.843 107.5319 113.8018 110.4234 110.224 109.0141 105.787 110.0034 108.1378 112.7546 109.0335 110.169 106.6077 110.0094 108.2863 112.801 109.0235 110.1581 106.424 106.8248 111.0246 113.13 110.2644 109.1945 106.4172 111.8961 110.7722 111.0857 106.8458 107.9732 108.0804 111.9595 110.7798 111.084 106.797 107.979 108.0496 120.5943 118.8828 120.5218 127.103 119.2203 113.5412 118.8125 120.5174 120.669 120.0432 119.8535 120.0993 120.4941 119.723 119.7817 110.4614 111.4354 113.2395 106.3657 107.4571 107.5558 119.7714 120.057 120.1705 120.3488 119.7861 119.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 7 7 39 39 40 40 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 10 14 14 14 10 10 32 32 12 12 33 33 13 13 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 4 24 25 3 10 2 10 2 10 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 3 2 3 14 15 14 15 16 32 16 32 17 33 17 33 34 35 36 34 35 36 17 37 17 37 16 38 16 38 14 38 14 38 -147.4804 90.1365 -28.6496 87.6035 -34.7796 -153.5658 73.2549 -167.7681 -50.1521 -162.0651 -43.0882 74.5278 -159.7694 -40.7122 76.8002 75.0983 -165.8444 -48.3321 -171.3596 68.3837 -51.1828 -4.6158 179.9056 27.7312 -156.5728 163.4329 -20.871 179.3981 -59.859 56.7271 -56.0312 64.7118 -178.7021 59.6665 -179.5906 -63.0045 -66.9003 52.21 172.3426 174.6729 -66.2168 53.9157 58.0052 177.1155 -62.752 -68.3355 50.7599 170.8575 173.0594 -67.8451 52.2525 56.6256 175.721 -64.1814 91.5648 -84.5027 -88.0499 95.8825 179.3386 -1.0312 -1.053 178.5772 -179.3982 1.3226 0.9868 -178.2924 0.4808 -179.9058 -179.1489 0.4646 -63.2879 54.719 176.1355 116.3354 -125.6577 -4.2412 -0.3332 -179.9453 178.9442 -0.6679 0.1596 179.886 -179.4537 0.2728 -0.2378 -179.9641 179.3739 -0.3524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 9555 LenP2D= 30195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00188 0.00240 0.00268 0.00373 0.00383 0.00480 0.00498 0.00577 0.00960 0.01362 0.01552 0.01697 0.01782 0.02034 0.02085 0.02097 0.02117 0.02120 0.02129 0.02208 0.03093 0.03817 0.04288 0.04506 0.04592 0.05321 0.05377 0.05431 0.05443 0.05522 0.05547 0.05566 0.05641 0.05950 0.07133 0.07417 0.09257 0.09320 0.09450 0.10770 0.12896 0.12938 0.13156 0.14342 0.15483 0.15818 0.15957 0.15993 0.16001 0.16002 0.16009 0.16016 0.16017 0.16049 0.16092 0.16116 0.16153 0.16232 0.16589 0.19262 0.20273 0.21290 0.22002 0.22223 0.22527 0.22943 0.24161 0.24304 0.24688 0.25698 0.26166 0.28038 0.28757 0.29506 0.29647 0.31347 0.32149 0.32259 0.32311 0.32341 0.32400 0.32468 0.32582 0.32650 0.33055 0.33307 0.33397 0.33403 0.33725 0.33880 0.34047 0.34102 0.34193 0.34280 0.34350 0.34491 0.34784 0.34936 0.35003 0.35035 0.35137 0.36822 0.37402 0.40940 0.41859 0.43752 0.45706 0.45902 0.45991 0.46300 0.47291 0.55160 0.72252 RFO step: Lambda=-3.73611258D-08. 1 2 3 0.00195825 0.00000217 0.00000000 0.00000197 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.80648 2.80946 2.81118 2.79720 2.48573 2.65249 1.92193 1.92165 2.91242 2.10950 2.08635 2.91182 2.08921 2.11646 2.91221 2.09063 2.11723 2.11080 2.10565 2.08839 2.08633 2.09075 2.08834 2.08645 2.09080 2.84007 2.70359 2.68717 2.68154 2.86779 2.66549 2.07196 2.66921 2.07242 2.08459 2.08769 2.08685 2.66800 2.07025 2.07089 1.97744 1.96312 1.97415 2.06447 2.10396 2.10566 2.06905 1.95678 1.96156 1.91132 1.89668 1.87902 1.85390 1.96698 1.88332 1.94487 1.89281 1.91500 1.85652 1.97485 1.87864 1.94358 1.89413 1.91485 1.85270 1.90350 1.94674 1.96003 1.91169 1.88148 1.85872 1.94971 1.92046 1.93020 1.88324 1.87921 1.89945 1.95296 1.92157 1.92912 1.88170 1.87747 1.89933 2.13372 2.06325 2.08618 2.17582 2.10590 2.00101 2.05972 2.14546 2.07799 2.12045 2.07867 2.08322 2.13183 2.06740 2.08395 1.93047 1.94910 1.92953 1.84447 1.90945 1.89856 2.08132 2.09733 2.10450 2.08684 2.09494 2.10141 -2.53312 1.60746 -0.44864 1.48387 -0.65872 -2.71483 1.31188 -2.88189 -0.84987 -2.71071 -0.62130 1.41073 -2.68405 -0.59133 1.43260 1.33125 -2.85920 -0.83528 3.13350 1.01974 -1.06528 0.01252 3.11980 0.05214 -3.05698 -2.98599 0.18807 -3.11024 -0.97522 1.04045 -0.93133 1.20368 -3.06383 1.06964 -3.07854 -1.06286 -1.05757 1.03377 3.13281 -3.14149 -1.05014 1.04890 1.12061 -3.07124 -0.97220 -1.07432 1.01793 3.11685 3.12502 -1.06591 1.03300 1.10782 -3.08311 -0.98419 0.73694 -2.43569 -2.39560 0.71495 -3.13788 0.00987 -0.00546 -3.14089 3.13182 0.03446 -0.00097 -3.09834 0.00729 -3.13260 -3.14022 0.00308 -1.19494 0.85405 2.97053 1.95287 -2.28132 -0.16484 0.00582 -3.12651 3.10307 -0.02926 -0.00255 3.13744 3.13733 -0.00587 -0.00407 3.13914 3.12822 -0.01176 0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 -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 0.00014 0.00011 0.00002 0.00017 -0.00004 0.00007 0.00008 0.00009 -0.00013 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00003 0.00002 0.00004 0.00004 0.00002 0.00003 0.00010 -0.00009 0.00002 -0.00004 0.00011 0.00001 0.00008 0.00001 0.00007 -0.00005 0.00008 0.00002 0.00002 0.00003 -0.00005 -0.00007 0.00005 0.00004 0.00007 0.00003 -0.00012 0.00004 -0.00011 0.00005 -0.00005 0.00008 0.00000 -0.00008 -0.00002 -0.00003 0.00009 0.00002 0.00003 -0.00002 -0.00008 -0.00003 0.00004 0.00004 0.00005 0.00001 0.00007 -0.00025 -0.00006 0.00019 0.00005 -0.00014 0.00001 0.00010 -0.00002 0.00006 0.00000 0.00000 -0.00004 0.00006 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0.00052 0.00048 0.00046 0.00032 0.00028 0.00026 -0.00008 -0.00012 -0.00008 0.00011 0.00008 0.00011 0.00015 0.00013 0.00005 0.00025 0.00028 0.00025 0.00023 0.00031 0.00029 -0.00055 -0.00055 -0.00051 -0.00049 -0.00050 -0.00046 -0.00050 -0.00051 -0.00046 0.00001 0.00004 0.00000 0.00003 0.00007 0.00003 0.00005 0.00008 0.00004 0.00015 0.00013 0.00012 0.00015 0.00013 0.00012 0.00013 0.00012 0.00010 -0.00011 -0.00008 -0.00013 -0.00011 0.00004 0.00007 0.00006 0.00010 -0.00008 -0.00004 -0.00010 -0.00006 0.00003 0.00004 0.00000 0.00001 -0.00226 -0.00238 -0.00217 -0.00223 -0.00235 -0.00213 0.00005 0.00001 0.00000 -0.00004 -0.00008 -0.00004 -0.00010 -0.00006 0.00004 0.00000 0.00008 0.00004 0.00016 0.00014 0.00007 0.00013 -0.00004 0.00006 0.00007 0.00008 -0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00005 0.00006 0.00000 0.00004 0.00002 0.00009 -0.00009 0.00006 0.00002 0.00002 0.00002 -0.00007 -0.00011 -0.00009 -0.00003 0.00008 -0.00003 -0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00003 0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00005 0.00007 -0.00004 0.00007 -0.00022 -0.00001 0.00012 0.00010 -0.00011 0.00002 0.00005 -0.00001 0.00007 -0.00002 0.00001 -0.00004 0.00005 -0.00004 0.00002 -0.00001 -0.00005 -0.00002 0.00007 0.00006 -0.00011 0.00004 -0.00003 0.00009 -0.00006 -0.00005 0.00000 0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00025 0.00001 -0.00013 -0.00030 0.00019 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00067 -0.00063 -0.00064 -0.00037 -0.00033 -0.00034 -0.00013 -0.00012 -0.00014 -0.00043 -0.00042 -0.00044 -0.00043 -0.00048 -0.00045 -0.00015 -0.00019 -0.00016 -0.00098 -0.00098 -0.00101 0.00002 -0.00020 0.00003 0.00024 0.00033 0.00054 -0.00085 -0.00080 -0.00063 -0.00095 -0.00091 -0.00073 -0.00094 -0.00089 -0.00071 0.00054 0.00047 0.00050 0.00058 0.00051 0.00054 0.00050 0.00043 0.00045 0.00011 0.00005 0.00005 0.00019 0.00013 0.00012 0.00007 0.00001 0.00001 0.00004 -0.00015 0.00015 -0.00005 0.00036 0.00028 0.00026 0.00017 -0.00040 -0.00046 -0.00030 -0.00036 -0.00002 0.00006 0.00006 0.00014 -0.00502 -0.00504 -0.00463 -0.00510 -0.00512 -0.00471 0.00010 0.00004 0.00016 0.00010 -0.00018 -0.00005 -0.00026 -0.00013 0.00014 0.00001 0.00020 0.00007 2.80664 2.80960 2.81125 2.79733 2.48569 2.65256 1.92200 1.92173 2.91234 2.10947 2.08632 2.91180 2.08919 2.11646 2.91218 2.09063 2.11722 2.11082 2.10557 2.08839 2.08635 2.09076 2.08836 2.08648 2.09082 2.84005 2.70364 2.68716 2.68156 2.86775 2.66555 2.07196 2.66926 2.07244 2.08468 2.08760 2.08691 2.66803 2.07027 2.07092 1.97737 1.96301 1.97406 2.06445 2.10404 2.10563 2.06897 1.95680 1.96146 1.91139 1.89670 1.87899 1.85392 1.96696 1.88328 1.94482 1.89286 1.91504 1.85654 1.97483 1.87859 1.94353 1.89414 1.91491 1.85277 1.90345 1.94681 1.95981 1.91168 1.88159 1.85882 1.94960 1.92049 1.93025 1.88323 1.87927 1.89944 1.95297 1.92153 1.92917 1.88166 1.87748 1.89932 2.13367 2.06323 2.08625 2.17588 2.10579 2.00105 2.05968 2.14555 2.07793 2.12040 2.07867 2.08327 2.13182 2.06742 2.08394 1.93045 1.94935 1.92954 1.84434 1.90915 1.89875 2.08132 2.09733 2.10450 2.08686 2.09494 2.10139 -2.53379 1.60684 -0.44928 1.48350 -0.65906 -2.71517 1.31175 -2.88202 -0.85001 -2.71114 -0.62172 1.41028 -2.68449 -0.59180 1.43215 1.33111 -2.85939 -0.83544 3.13252 1.01875 -1.06629 0.01254 3.11961 0.05217 -3.05675 -2.98566 0.18861 -3.11108 -0.97603 1.03982 -0.93229 1.20277 -3.06456 1.06870 -3.07943 -1.06358 -1.05703 1.03424 3.13331 -3.14091 -1.04964 1.04943 1.12110 -3.07081 -0.97174 -1.07421 1.01798 3.11689 3.12521 -1.06578 1.03313 1.10790 -3.08309 -0.98419 0.73699 -2.43585 -2.39545 0.71490 -3.13752 0.01015 -0.00520 -3.14071 3.13142 0.03400 -0.00128 -3.09870 0.00727 -3.13254 -3.14016 0.00322 -1.19996 0.84901 2.96590 1.94777 -2.28645 -0.16955 0.00592 -3.12647 3.10323 -0.02916 -0.00272 3.13739 3.13707 -0.00600 -0.00393 3.13915 3.12843 -0.01168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.008156 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.026905e-07 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 4 5 6 7 11 11 39 40 7 18 19 8 20 21 9 22 23 24 25 26 27 28 29 30 31 11 12 13 14 15 16 32 17 33 34 35 36 17 37 38 1.4851 1.4867 1.4876 1.4802 1.3154 1.4036 1.017 1.0169 1.5412 1.1163 1.104 1.5409 1.1056 1.12 1.5411 1.1063 1.1204 1.117 1.1143 1.1051 1.104 1.1064 1.1051 1.1041 1.1064 1.5029 1.4307 1.422 1.419 1.5176 1.4105 1.0964 1.4125 1.0967 1.1031 1.1048 1.1043 1.4118 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 7 11 11 39 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 22 2 2 2 4 4 24 5 5 5 26 26 27 6 6 6 29 29 30 11 11 12 2 2 3 10 10 14 10 10 16 12 12 17 12 12 12 34 34 35 13 13 17 14 14 16 1 1 1 2 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 15 15 15 16 16 16 17 17 17 5 6 6 11 39 40 40 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 10 10 14 15 15 16 32 32 17 33 33 34 35 36 35 36 36 17 37 37 16 38 38 113.2992 112.4784 113.1106 118.2856 120.5482 120.6454 118.5476 112.1153 112.3893 109.5103 108.6718 107.6599 106.2209 112.6996 107.9065 111.4327 108.4503 109.7212 106.3707 113.1507 107.6383 111.3589 108.5258 109.713 106.1519 109.0624 111.5401 112.3014 109.5319 107.8006 106.4966 111.7104 110.0345 110.5923 107.9017 107.6708 108.8306 111.8964 110.0976 110.5304 107.8134 107.5709 108.8237 122.2532 118.2156 119.5292 124.6653 120.6592 114.6493 118.0132 122.9258 119.0601 121.493 119.0993 119.3598 122.1451 118.4533 119.4015 110.6079 111.6754 110.554 105.6805 109.4035 108.7796 119.2508 120.1683 120.5787 119.5669 120.0311 120.402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 11 11 11 7 7 39 39 40 40 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 10 14 14 14 10 10 32 32 12 12 33 33 13 13 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 4 24 25 3 10 2 10 2 10 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 3 2 3 14 15 14 15 16 32 16 32 17 33 17 33 34 35 36 34 35 36 17 37 17 37 16 38 16 38 14 38 14 -145.1372 92.1009 -25.7052 85.0198 -37.7421 -155.5483 75.1651 -165.1204 -48.6942 -155.3121 -35.5976 80.8286 -153.785 -33.8804 82.0818 76.2753 -163.8202 -47.858 179.5364 58.4265 -61.0362 0.7172 178.7516 2.9875 -175.1522 -171.0845 10.7758 -178.2033 -55.8762 59.6134 -53.3615 68.9656 -175.5448 61.2857 -176.3872 -60.8976 -60.5943 59.2308 179.4969 -179.994 -60.1689 60.0973 64.2059 -175.9689 -55.7028 -61.554 58.3234 178.5822 179.0505 -61.0722 59.1866 63.4736 -176.649 -56.3902 42.2238 -139.5549 -137.2575 40.9638 -179.7874 0.5656 -0.3126 -179.9596 179.4401 1.9744 -0.0558 -177.5215 0.4176 -179.4847 -179.9214 0.1763 -68.4651 48.9333 170.1988 111.8914 -130.7102 -9.4447 0.3336 -179.1357 177.7929 -1.6764 -0.1458 179.7623 179.7556 -0.3363 -0.233 179.8593 179.2341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 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5.998390 6.627936 4.915395 7.148748 7.423413 1.775839 0.000000 2.107909 5.817086 7.284823 3.401252 1.105562 2.539408 4.584622 2.162129 2.738669 8.261728 6.958960 8.693933 9.286792 10.039472 8.012289 10.552192 10.893761 3.876253 3.599436 0.000000 2.163683 5.059785 6.986166 2.690211 1.119984 2.941751 4.179575 2.189364 3.894236 7.435052 6.332933 7.660448 8.531641 8.923878 6.892451 9.675769 9.852190 2.895402 2.563050 1.781744 0.000000 2.105775 3.973746 5.027831 2.511503 3.397216 1.106315 2.846747 4.614631 2.163851 6.162592 4.844986 6.498397 7.351163 7.904608 5.709356 8.617278 8.859467 2.483635 3.587604 3.614563 3.785547 0.000000 2.163869 5.043798 6.553248 2.940438 2.681482 1.120391 3.990484 4.193349 2.189746 7.370399 6.144816 7.534000 8.616399 8.899000 6.559606 9.826120 9.951176 2.720966 3.732205 2.643093 2.734994 1.780122 0.000000 2.737796 2.157031 2.793287 2.184951 4.182097 2.955051 1.116988 4.804265 3.876465 4.172794 2.734836 4.835845 5.219425 6.243777 4.504791 6.550473 6.986451 2.566994 3.079938 4.807592 4.673007 2.259372 3.785855 0.000000 2.738607 2.164348 2.828021 2.160278 3.825700 3.699309 1.114263 3.847512 4.496409 4.184086 2.762344 5.122628 4.938687 6.444571 5.136545 6.307438 6.958326 3.081420 2.461829 4.615939 4.452063 3.490390 4.587472 1.787760 0.000000 2.814244 4.554324 6.124907 2.908397 2.203496 4.264119 3.771865 1.105127 5.006363 6.688841 5.611904 7.276084 7.442332 8.460056 7.012592 8.603006 9.065090 3.762630 2.179672 3.097668 2.577088 4.878255 4.669768 4.625072 3.443052 0.000000 2.777686 5.424672 6.520420 3.596292 2.181460 3.981243 4.257882 1.104038 4.152086 7.645391 6.359456 8.393338 8.355750 9.666932 8.137331 9.634691 10.234438 4.563388 3.366959 2.498350 3.105700 4.740529 4.584470 4.792879 3.716904 1.786138 0.000000 3.473217 6.172136 7.727058 4.131877 2.190326 4.628255 5.221255 1.106376 5.025615 8.411957 7.281240 8.935462 9.211781 10.140160 8.520128 10.381145 10.808887 4.834707 3.623617 2.507469 2.506021 5.526063 4.830965 5.885393 4.935418 1.785402 1.797633 0.000000 2.833358 6.412920 7.361269 4.274677 2.943018 2.205988 5.010804 3.973897 1.105100 8.779544 7.354653 9.286901 9.812485 10.697025 8.586977 11.152669 11.554650 4.669915 4.921870 2.164096 3.674974 3.100706 2.575256 4.743271 5.066747 4.854728 3.810110 4.492362 0.000000 2.780855 5.575826 6.018934 3.965125 3.610560 2.182496 4.131898 4.430441 1.104102 7.755666 6.276182 8.423318 8.690032 9.838873 7.906293 10.068230 10.586829 4.497806 4.790945 3.298994 4.501865 2.507016 3.107028 3.614585 4.089009 5.059139 4.026922 5.249606 1.785165 0.000000 3.478226 6.372460 7.091541 4.611893 4.150017 2.189741 5.068473 5.371172 1.106402 8.563488 7.173384 8.979253 9.665949 10.386866 8.188973 10.982385 11.308092 4.743253 5.529256 3.640721 4.714284 2.502318 2.509677 4.448388 5.359787 6.067052 5.250042 6.041630 1.784263 1.797629 0.000000 7.244341 3.829070 2.632466 6.109539 8.271389 8.015197 4.806611 8.082780 8.934301 2.177314 2.691093 3.453680 1.096436 3.893997 4.763120 2.169848 3.426655 6.467612 6.074921 9.195559 8.606701 7.415726 8.744724 5.187858 4.673821 7.278016 8.032794 9.037326 9.660943 8.451536 9.594331 0.000000 8.641145 5.142956 5.769207 7.191916 9.548041 9.071829 6.586856 9.882951 10.444354 3.433775 4.730602 2.167755 3.894718 1.096677 2.703032 3.431728 2.172269 6.746718 7.167584 10.528045 9.309628 8.372269 9.244168 6.919486 7.249597 9.070052 10.346942 10.687908 11.218971 10.462089 10.856408 4.990665 0.000000 5.442218 2.648309 4.487101 4.011259 6.278581 5.878759 3.839531 6.808027 7.341467 2.966316 3.144842 2.167562 4.278158 3.208448 1.103117 4.889491 4.455743 3.419747 4.058062 7.229254 5.980318 5.332676 5.959396 4.287593 4.726715 6.135997 7.377332 7.602673 8.022800 7.520481 7.811939 5.061770 3.384153 0.000000 5.684999 2.844830 3.915033 4.423308 6.819371 5.774075 3.868118 7.525703 7.094229 2.860748 2.913331 2.182195 4.217864 3.330338 1.104759 4.915017 4.555811 3.830701 4.859220 7.637140 6.698616 4.953587 5.957391 3.854651 4.827432 7.005207 7.925421 8.443327 7.955926 7.184219 7.383309 4.972968 3.569665 1.759577 0.000000 7.014189 4.083304 5.299974 5.648244 7.944539 7.218678 5.311513 8.569749 8.636186 3.486633 4.134062 2.167785 4.628296 2.609399 1.104312 4.852493 4.019578 4.961055 5.823058 8.833954 7.628031 6.511587 7.241205 5.511246 6.221458 7.927793 9.109716 9.376516 9.416831 8.814685 8.945182 5.605043 2.315576 1.801604 1.795968 0.000000 9.417510 5.742732 4.930820 8.131351 10.374950 10.170325 6.984417 10.190598 11.222461 3.460496 4.687879 3.959715 2.177808 3.438678 5.476300 1.095528 2.183390 8.287674 7.989161 11.364909 10.541886 9.526719 10.769842 7.391806 7.012823 9.283845 10.270900 11.069169 11.963909 10.826126 11.837644 2.498808 4.342961 5.963141 5.993598 5.925999 0.000000 9.992029 6.236753 6.133801 8.563558 10.911134 10.606974 7.680612 10.959070 11.861134 3.939104 5.440797 3.464077 3.433187 2.178396 4.709875 2.181790 1.095870 8.395759 8.430085 11.931421 10.835235 9.917263 10.975829 8.075045 8.041112 10.045106 11.265184 11.784453 12.629998 11.678477 12.374816 4.338192 2.499340 5.324421 5.462642 4.681455 2.523771 0.000000 4.691267 2.677155 1.017044 4.042664 5.992409 5.146397 2.512689 6.134780 5.765506 3.392098 2.110859 4.576341 3.867393 5.779809 4.966682 5.254344 6.074154 4.586192 4.532853 6.667987 6.595851 4.495441 6.068276 2.317442 2.311088 5.736785 5.878313 7.228641 6.587033 5.157744 6.351072 3.471676 6.701768 5.060389 4.494441 6.021966 5.868133 7.143772 0.000000 6.237646 3.306923 1.016894 5.343345 7.525323 6.660494 3.828736 7.645628 7.392985 2.603759 2.111725 3.843540 2.671082 4.764956 4.645328 3.912315 4.810453 5.681503 5.722552 8.279095 8.000261 5.894306 7.479106 3.711947 3.814640 7.102501 7.473162 8.716392 8.261162 6.835145 7.892879 2.326969 5.750532 5.053634 4.313554 5.582456 4.452939 5.814538 1.748411 0.000000 1.0149459 0.1605340 0.1590791 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 9533 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.30D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -710.163684525415 -710.267027980312 -0.103343454897 -710.472864418194 -0.205836437883 -709.849344169458 0.623520248737 -710.454624269509 -0.605280100051 -710.534937484206 -0.080313214698 -710.535172383031 -0.000234898825 -710.535276373254 -0.000103990222 -710.535284375905 -0.000008002651 -710.535150700351 0.000133675554 -710.535150658717 0.000000041634 -710.535150902057 -0.000000243340 -710.535151179229 -0.000000277172 -710.535151210070 -0.000000030841 -710.535151211509 -0.000000001439 -710.535151211566 -0.000000000057 -710.535151211576 -0.000000000010 -710.535151212 17 7.072723524314e+02 -3.976982946146e+03 1.396420588943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69276606e-02 -2.69380713e-01 6.79925447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002683700 0.003492676 -0.019415882 0.002814322 0.004124875 -0.005809802 0.003083284 0.014054717 -0.008900703 0.004480511 -0.001341328 0.014388793 0.002532201 -0.007333744 0.008448640 -0.005292424 0.000039625 0.010282597 -0.005846769 0.003008564 -0.005462665 0.000878617 0.001533041 0.002220291 0.001304238 -0.002590286 0.001672651 0.004836059 0.000000886 0.002767143 -0.002926656 -0.012899435 0.009817944 -0.003471324 -0.003521591 -0.000782562 0.003208834 0.003834406 0.004124761 -0.001113777 -0.002940990 -0.002615768 0.008840804 -0.011490873 -0.002837771 -0.004476861 0.009200150 0.001708112 -0.011191350 0.004754703 -0.002813417 0.000042395 -0.002743323 -0.001131550 0.000545299 -0.006074707 0.001676529 -0.005204625 0.001692886 -0.000008225 -0.001438539 0.000194390 -0.004264727 0.002517230 0.003874810 0.000528176 0.000117107 0.002311120 -0.003932140 0.000004630 0.000474883 -0.000250591 0.001756337 0.001346521 -0.000390802 -0.004346879 0.003219306 -0.001456484 0.001524867 -0.003408845 0.002882462 0.004726731 0.006340962 -0.001640284 0.005179940 0.002443351 -0.001626343 -0.003354396 -0.000178168 0.003061117 0.002891530 -0.006632768 -0.003502710 0.002809922 0.002132463 0.002360878 -0.002290024 -0.003886922 -0.002983623 0.002332508 -0.000059013 -0.000986149 0.001634931 -0.001446458 0.002018364 -0.004945263 -0.000872614 -0.002395571 -0.002244462 0.004974567 0.001260426 -0.004385880 0.001428154 -0.001304741 0.014320116 -0.005364190 0.003079728 -0.012536886 -0.001691801 0.002213899 0.019415882 0.005113932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.548288777922 -710.548335354712 -0.000046576791 -710.548277855011 0.000057499701 -710.548276383695 0.000001471316 -710.548278405885 -0.000002022190 -710.548278432575 -0.000000026690 -710.548278469009 -0.000000036434 -710.548278473439 -0.000000004430 -710.548278473642 -0.000000000203 -710.548278473664 -0.000000000022 -710.548278474 10 7.067893761770e+02 -3.966874590601e+03 1.391630496908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -14.010417 -13.974905 -13.961260 -9.964954 -9.913453 -9.912278 -9.911162 -9.909174 -9.908546 -9.904133 -9.903293 -9.902188 -9.901735 -9.898404 -9.877020 -9.874049 -9.873955 -0.865600 -0.823633 -0.780724 -0.773565 -0.694862 -0.684287 -0.677972 -0.667716 -0.628850 -0.610351 -0.572751 -0.551156 -0.536544 -0.533568 -0.502865 -0.495108 -0.480244 -0.454529 -0.430643 -0.421603 -0.412171 -0.407235 -0.395043 -0.389286 -0.382244 -0.369699 -0.362436 -0.357398 -0.354796 -0.340815 -0.330054 -0.329467 -0.322656 -0.316375 -0.307602 -0.303515 -0.301912 -0.296902 -0.294740 -0.290890 -0.277400 -0.276184 -0.223423 -0.212314 -0.189383 -0.185547 -0.149836 -0.050051 -0.031664 0.016303 0.059009 0.086928 0.092039 0.095037 0.099799 0.106500 0.111244 0.114345 0.123278 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15939 0.83093 0.82700 0.76076 0.89417 0.90686 1.20918 0.05214 0.05131 0.41561 1.15974 0.83033 0.87652 0.76510 0.89365 0.93368 1.09530 -0.06792 0.28763 0.29949 1.15909 0.83134 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0.216590 0.214004 0.223601 0.203567 0.208531 0.223030 0.204381 0.248942 0.229882 0.267121 0.224466 0.205798 0.227680 0.226743 0.336403 0.320762 0.00000 -2.63881234e-02 -4.99890165e-01 6.97294209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0671 -1.2706 1.7723 2.1818 -96.2349 -105.6507 -95.4231 -1.3995 -3.7032 0.1665 2.8680 -6.5478 3.6798 -1.3995 -3.7032 0.1665 -82.1049 10.9915 32.6931 -4.3352 18.3610 -14.3809 -36.5090 -2.0846 5.2174 -10.9682 -7709.5913 -837.9199 -770.8022 -22.5966 34.6973 65.0677 -20.9446 54.2725 -28.6542 -1512.0002 -1448.7535 -276.2735 32.7115 4.3430 34.3655 0 -710.5482785 8.601E-9 1.391E-5 2.1322802,-4.8681263,2.7358461,-1.0405156,-2.7532217,0.1238097 C01 [X(C14H23N3)] -0.0263881 -0.4998902 0.6972942 @ -0.000014919 -0.000005832 0.000041546 -0.000000081 0.000008653 -0.000018096 0.000023424 0.000004695 0.000007765 -0.000018292 0.000009497 -0.000018950 0.000019374 0.000026954 -0.000026147 0.000016044 -0.000028984 -0.000022416 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0.000000195 0.000001525 0.000005671 -0.000002840 0.000013466 0.000018682 -0.000003843 -0.000004195 0.000001048 0.000005203 0.000002434 -0.000002366 0.000006646 0.000000525 0.000000381 -0.000003204 0.000002392 -0.000001933 0.000003421 -0.000014002 -0.000012136 0.000001259 210.16989999999993 AuxInfo=1/0/N:8,9,15,5,6,17,16,14,13,7,4,12,10,11,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2/rA:40NN2NCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s5;s6;;s2s3s10;s10;s10;s12;s12;s13;s14s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244047 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:8,9,15,5,6,17,16,14,13,7,4,12,10,11,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2/rA:40NN2NCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s5;s6;;s2s3s10;s10;s10;s12;s12;s13;s14s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14708.inp" -scrdir="/scratch/" chk=000244047-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 000244047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000041 0.091564 0.027364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.9064588091 216 500 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:8,9,15,5,6,17,16,14,13,7,4,12,10,11,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2/rA:40NN2NCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s5;s6;;s2s3s10;s10;s10;s12;s12;s13;s14s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791286 0.000000 5.241134 2.408481 0.000000 1.485123 2.460979 4.337585 0.000000 1.486703 4.882885 6.513922 2.482438 0.000000 1.487613 4.491632 5.734146 2.471428 2.481824 0.000000 2.510820 1.480215 2.819163 1.541186 3.760705 3.244354 0.000000 2.520438 5.179260 6.653938 3.163940 1.540866 3.811892 4.153298 0.000000 2.527947 5.710963 6.527628 3.802962 3.181930 1.541073 4.325889 4.307738 0.000000 6.233703 2.450537 2.447144 4.903801 7.309445 6.840688 3.806058 7.455858 7.999381 0.000000 4.897177 1.315393 1.403637 3.692422 6.066127 5.499920 2.401373 6.261033 6.572387 1.502900 0.000000 6.714448 3.056714 3.684228 5.297317 7.730325 7.200934 4.498681 8.040553 8.500483 1.430679 2.569138 0.000000 7.293576 3.610045 2.899025 6.027335 8.326640 7.999366 4.831229 8.271036 9.055715 1.421988 2.510292 2.464605 0.000000 8.094182 4.425472 4.817523 6.654763 9.049675 8.604767 5.886521 9.290096 9.917632 2.442835 3.843778 1.419009 2.798054 0.000000 6.113364 2.991396 4.269657 4.723103 7.102343 6.412071 4.258643 7.662288 7.804176 2.590393 3.057624 1.517571 3.878908 2.531517 0.000000 8.578798 4.832728 4.270249 7.248616 9.560044 9.279813 6.149647 9.488481 10.394807 2.471269 3.823522 2.864277 1.410514 2.440589 4.380862 0.000000 8.932801 5.162076 5.067997 7.519509 9.885451 9.547907 6.596066 9.952685 10.783086 2.843304 4.344936 2.478220 2.434959 1.412486 3.849344 1.411847 0.000000 2.171327 2.642682 4.729444 1.116301 3.045483 2.618555 2.173237 3.990696 4.132521 4.928998 3.899654 5.024459 6.202060 6.358553 4.162296 7.321423 7.387756 0.000000 2.125965 2.686505 4.723959 1.104050 2.519835 3.383177 2.150945 2.754972 4.638601 4.978486 3.933032 5.366122 5.998390 6.627936 4.915395 7.148748 7.423413 1.775838 0.000000 2.107909 5.817086 7.284823 3.401252 1.105562 2.539408 4.584622 2.162129 2.738669 8.261728 6.958960 8.693933 9.286792 10.039472 8.012289 10.552192 10.893761 3.876253 3.599436 0.000000 2.163683 5.059785 6.986166 2.690211 1.119984 2.941751 4.179575 2.189364 3.894236 7.435052 6.332933 7.660449 8.531641 8.923878 6.892451 9.675768 9.852190 2.895402 2.563051 1.781744 0.000000 2.105775 3.973746 5.027831 2.511502 3.397216 1.106315 2.846747 4.614631 2.163850 6.162592 4.844986 6.498397 7.351164 7.904608 5.709355 8.617278 8.859467 2.483635 3.587605 3.614562 3.785547 0.000000 2.163869 5.043797 6.553249 2.940438 2.681482 1.120392 3.990484 4.193349 2.189746 7.370399 6.144816 7.534000 8.616400 8.899000 6.559606 9.826120 9.951175 2.720967 3.732205 2.643093 2.734994 1.780122 0.000000 2.737796 2.157030 2.793287 2.184951 4.182097 2.955051 1.116987 4.804265 3.876464 4.172794 2.734836 4.835845 5.219425 6.243777 4.504790 6.550473 6.986451 2.566993 3.079938 4.807592 4.673007 2.259373 3.785855 0.000000 2.738607 2.164348 2.828020 2.160279 3.825700 3.699309 1.114263 3.847513 4.496409 4.184086 2.762344 5.122628 4.938687 6.444571 5.136544 6.307437 6.958325 3.081420 2.461829 4.615940 4.452064 3.490390 4.587472 1.787759 0.000000 2.814245 4.554324 6.124907 2.908398 2.203496 4.264120 3.771865 1.105127 5.006363 6.688841 5.611904 7.276084 7.442332 8.460056 7.012592 8.603006 9.065090 3.762630 2.179672 3.097668 2.577089 4.878256 4.669768 4.625071 3.443053 0.000000 2.777686 5.424672 6.520420 3.596292 2.181460 3.981243 4.257882 1.104038 4.152086 7.645391 6.359456 8.393338 8.355751 9.666931 8.137331 9.634690 10.234438 4.563389 3.366959 2.498350 3.105700 4.740530 4.584470 4.792878 3.716905 1.786138 0.000000 3.473217 6.172136 7.727058 4.131877 2.190326 4.628255 5.221255 1.106376 5.025616 8.411957 7.281241 8.935463 9.211781 10.140160 8.520128 10.381145 10.808887 4.834707 3.623617 2.507469 2.506021 5.526063 4.830965 5.885393 4.935419 1.785402 1.797633 0.000000 2.833359 6.412920 7.361269 4.274677 2.943019 2.205988 5.010805 3.973898 1.105100 8.779544 7.354654 9.286902 9.812485 10.697025 8.586977 11.152669 11.554650 4.669915 4.921871 2.164096 3.674975 3.100706 2.575256 4.743271 5.066748 4.854729 3.810111 4.492362 0.000000 2.780855 5.575826 6.018934 3.965125 3.610560 2.182495 4.131898 4.430441 1.104101 7.755665 6.276182 8.423317 8.690032 9.838872 7.906292 10.068229 10.586828 4.497806 4.790945 3.298995 4.501865 2.507016 3.107028 3.614585 4.089009 5.059139 4.026923 5.249606 1.785166 0.000000 3.478226 6.372460 7.091542 4.611893 4.150017 2.189741 5.068473 5.371172 1.106402 8.563488 7.173385 8.979253 9.665949 10.386866 8.188972 10.982385 11.308092 4.743253 5.529257 3.640721 4.714284 2.502317 2.509677 4.448388 5.359787 6.067052 5.250042 6.041630 1.784262 1.797629 0.000000 7.244341 3.829071 2.632465 6.109539 8.271388 8.015197 4.806611 8.082780 8.934300 2.177314 2.691093 3.453679 1.096437 3.893997 4.763119 2.169848 3.426656 6.467612 6.074921 9.195559 8.606701 7.415727 8.744724 5.187858 4.673820 7.278016 8.032793 9.037325 9.660943 8.451535 9.594331 0.000000 8.641145 5.142956 5.769207 7.191916 9.548041 9.071829 6.586856 9.882951 10.444354 3.433775 4.730601 2.167755 3.894718 1.096677 2.703032 3.431728 2.172268 6.746717 7.167584 10.528045 9.309628 8.372269 9.244168 6.919485 7.249597 9.070052 10.346941 10.687908 11.218971 10.462088 10.856408 4.990665 0.000000 5.442218 2.648309 4.487101 4.011259 6.278581 5.878760 3.839532 6.808028 7.341467 2.966316 3.144842 2.167563 4.278158 3.208448 1.103116 4.889490 4.455742 3.419747 4.058062 7.229254 5.980318 5.332676 5.959396 4.287593 4.726715 6.135997 7.377333 7.602674 8.022801 7.520481 7.811939 5.061770 3.384152 0.000000 5.684999 2.844830 3.915033 4.423308 6.819370 5.774076 3.868118 7.525703 7.094228 2.860749 2.913331 2.182196 4.217865 3.330338 1.104759 4.915017 4.555811 3.830701 4.859220 7.637140 6.698616 4.953587 5.957391 3.854651 4.827431 7.005207 7.925421 8.443327 7.955926 7.184218 7.383309 4.972969 3.569664 1.759576 0.000000 7.014189 4.083304 5.299974 5.648244 7.944538 7.218678 5.311514 8.569749 8.636186 3.486633 4.134062 2.167785 4.628296 2.609399 1.104312 4.852492 4.019577 4.961055 5.823058 8.833954 7.628031 6.511587 7.241206 5.511246 6.221458 7.927793 9.109717 9.376516 9.416832 8.814684 8.945182 5.605043 2.315575 1.801604 1.795969 0.000000 9.417510 5.742732 4.930820 8.131351 10.374949 10.170325 6.984417 10.190598 11.222461 3.460496 4.687879 3.959715 2.177808 3.438678 5.476300 1.095529 2.183391 8.287673 7.989161 11.364909 10.541886 9.526719 10.769842 7.391806 7.012823 9.283845 10.270900 11.069169 11.963909 10.826126 11.837645 2.498809 4.342961 5.963141 5.993598 5.925999 0.000000 9.992029 6.236753 6.133800 8.563558 10.911133 10.606974 7.680611 10.959070 11.861134 3.939104 5.440796 3.464076 3.433186 2.178395 4.709875 2.181789 1.095870 8.395759 8.430085 11.931421 10.835234 9.917263 10.975829 8.075045 8.041112 10.045106 11.265183 11.784452 12.629998 11.678476 12.374815 4.338192 2.499340 5.324421 5.462642 4.681455 2.523770 0.000000 4.691268 2.677156 1.017044 4.042664 5.992409 5.146397 2.512690 6.134780 5.765505 3.392098 2.110860 4.576341 3.867394 5.779809 4.966682 5.254345 6.074154 4.586192 4.532854 6.667987 6.595851 4.495441 6.068276 2.317442 2.311087 5.736785 5.878313 7.228641 6.587034 5.157744 6.351072 3.471677 6.701768 5.060390 4.494441 6.021966 5.868133 7.143772 0.000000 6.237646 3.306924 1.016895 5.343345 7.525323 6.660495 3.828736 7.645629 7.392985 2.603760 2.111725 3.843540 2.671083 4.764956 4.645328 3.912315 4.810453 5.681503 5.722553 8.279096 8.000261 5.894307 7.479107 3.711948 3.814640 7.102502 7.473162 8.716393 8.261162 6.835145 7.892880 2.326969 5.750532 5.053635 4.313555 5.582456 4.452939 5.814538 1.748412 0.000000 C14H23N3 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 0 210.16989999999993 AuxInfo=1/0/N:8,9,15,5,6,17,16,14,13,7,4,12,10,11,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.2/rA:40NN2NCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s5;s6;;s2s3s10;s10;s10;s12;s12;s13;s14s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0149460 0.1605340 0.1590791 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= 11026 NPrTT= 55041 LenC2= 9533 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.30D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -710.189534496873 -710.320983946059 -0.131449449185 -710.467525426440 -0.146541480382 -709.552155185498 0.915370240943 -710.418898025953 -0.866742840455 -710.546854431093 -0.127956405140 -710.548044065653 -0.001189634560 -710.548260171186 -0.000216105533 -710.548308055924 -0.000047884737 -710.548241646715 0.000066409209 -710.548240965233 0.000000681481 -710.548241943314 -0.000000978081 -710.548241955401 -0.000000012087 -710.548241976246 -0.000000020845 -710.548241977288 -0.000000001041 -710.548241977331 -0.000000000043 -710.548241977359 -0.000000000029 -710.548241977 17 7.067894961729e+02 -3.966874722692e+03 1.391630525732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755489. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.50D+02 8.39D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 9.92D+01 2.02D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.33D-01 5.13D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 5.99D-05 6.35D-04. 59 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 9.64D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 6.01D-13 7.55D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 3.59D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.074 5.172 164.270 -10.679 3.816 128.758 372.085 18.371 313.943 -16.873 18.103 206.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601.200S 2018-01-19T22:14:18.000+01:00 -14.01041 -13.97492 -13.96125 -9.96495 -9.91345 -9.91228 -9.91116 -9.90918 -9.90855 -9.90413 -9.90329 -9.90219 -9.90174 -9.89840 -9.87702 -9.87405 -9.87395 -0.86560 -0.82364 -0.78072 -0.77356 -0.69486 -0.68429 -0.67797 -0.66772 -0.62885 -0.61035 -0.57275 -0.55116 -0.53654 -0.53357 -0.50286 -0.49511 -0.48024 -0.45452 -0.43064 -0.42160 -0.41217 -0.40723 -0.39504 -0.38928 -0.38224 -0.36970 -0.36244 -0.35740 -0.35480 -0.34082 -0.33006 -0.32946 -0.32266 -0.31638 -0.30760 -0.30352 -0.30191 -0.29690 -0.29474 -0.29089 -0.27740 -0.27619 -0.22342 -0.21231 -0.18938 -0.18554 -0.14985 -0.05005 -0.03167 0.01630 0.05901 0.08693 0.09204 0.09504 0.09979 0.10650 0.11125 0.11435 0.12328 0.12574 0.12867 0.13750 0.14052 0.14530 0.14978 0.15417 0.15790 0.16792 0.17385 0.17766 0.18045 0.18180 0.18529 0.18858 0.19144 0.19371 0.19576 0.20146 0.21244 0.21843 0.22098 0.22725 0.23133 0.24268 0.24859 0.25687 0.27218 0.27643 0.27952 0.28568 0.28783 0.29342 0.30055 0.30700 0.31142 0.31459 0.32648 0.33847 0.34432 0.35292 0.35952 0.36990 0.37492 0.37898 0.38289 0.38774 0.39138 0.39816 0.40532 0.40982 0.41896 0.42663 0.42966 0.43869 0.44503 0.44790 0.45647 0.45797 0.46423 0.48339 0.48988 0.49605 0.50659 0.51755 0.53195 0.54209 0.56422 0.57245 0.59415 0.60939 0.62615 0.63901 0.65554 0.69212 0.70398 0.71523 0.73949 0.76205 0.79885 0.81465 0.84011 0.85830 0.89389 0.90538 0.90861 0.91325 0.92520 0.94200 0.94665 0.96656 0.97130 0.98070 1.00091 1.01568 1.02267 1.03549 1.05827 1.06726 1.08096 1.08263 1.09922 1.10877 1.11346 1.12107 1.12330 1.12562 1.14248 1.15283 1.19357 1.20220 1.21709 1.22137 1.26261 1.30476 1.31223 1.34570 1.36617 1.39010 1.44768 1.47764 1.53516 1.54680 22.30872 22.51503 22.53085 22.56190 22.57034 22.58121 22.62501 22.63952 22.64927 22.65411 22.66871 22.68865 22.70155 22.79201 31.47055 31.55331 31.59826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.107463 -0.073535 -0.682803 -0.388916 -0.322535 -0.326970 -0.471366 -0.672859 -0.673938 0.187858 0.118413 0.319416 -0.399182 -0.410900 -0.800142 -0.248455 -0.228527 0.203934 0.218070 0.199993 0.187880 0.205010 0.188010 0.197605 0.216598 0.213983 0.223583 0.203556 0.208505 0.223016 0.204345 0.248959 0.229908 0.267114 0.224475 0.205791 0.227671 0.226751 0.336393 0.320753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.107463 -0.073535 -0.025658 0.033087 0.065338 0.066051 -0.057163 -0.031737 -0.038072 0.187858 0.118413 0.319416 -0.150223 -0.180993 -0.102762 -0.020784 -0.001775 0.00000 -3.02122535e-02 -4.36305553e-01 -7.38519802e-01 2.42073516e+02 5.17151893e+00 1.64269787e+02 -1.06790802e+01 3.81619304e+00 1.28758149e+02 -11.8632 -8.0816 -5.6859 -0.0007 0.0002 0.0004 16.9290 25.0023 43.3225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5489 24.1897 43.2660 46.8327 74.5533 82.5245 88.5219 115.7684 127.1960 156.7568 171.2215 190.0700 211.4919 230.1323 265.5287 278.4769 305.9414 309.9911 331.4961 373.7240 408.1895 423.0559 445.1556 457.3990 461.7362 479.2434 500.5767 536.8206 563.3105 632.9652 679.7310 725.5296 741.0121 753.0794 774.9849 781.9803 794.0338 797.7460 818.9833 877.8331 912.2541 946.8997 954.9629 987.6419 989.3447 991.1937 1045.1295 1046.7459 1048.3809 1052.3201 1074.9075 1081.2183 1084.8804 1087.0814 1106.8771 1111.7989 1145.5645 1156.2258 1175.1347 1207.5120 1212.7931 1236.2948 1277.7845 1281.5785 1287.1865 1291.6291 1316.4636 1333.4156 1359.9889 1363.6349 1372.5100 1377.0144 1385.5421 1386.8931 1399.8235 1424.5202 1445.6393 1449.9641 1458.3904 1461.4017 1469.5098 1470.2227 1475.8716 1478.4099 1486.1356 1486.4870 1490.7950 1580.6034 1597.6160 1610.4501 1631.8079 2847.9240 2858.5486 2881.3485 2897.1635 2940.2991 2981.0618 2981.5307 2987.3760 3022.6697 3029.5464 3055.4396 3073.3222 3074.9705 3075.1314 3088.5534 3088.9667 3089.8252 3118.4243 3124.8824 3140.0159 3160.5436 3544.3486 3687.9454 3.5092 3.7099 3.5472 3.4562 2.6551 2.2353 2.9408 2.5952 1.0889 1.8039 2.7802 1.6090 1.6537 2.2924 2.8225 1.8999 3.1627 2.4503 3.1827 3.1828 2.1326 2.8983 1.3783 2.6389 2.2331 1.6536 2.3697 3.7866 4.1143 4.7252 5.0399 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