Gaussian 09 GINC-KIMIK2065 CBGUSER 000205685 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32633.inp" -scrdir="/scratch/" chk=000205685.chk nprocshared=4 mem=3GB #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 000205685 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 2 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 17 17 17 10 16 17 8 9 25 6 10 26 10 11 27 7 8 18 9 19 20 21 22 23 24 12 13 14 28 15 29 16 30 16 31 32 33 34 1.2201 1.3805 1.4467 1.4942 1.4986 1.025 1.4864 1.4171 1.0151 1.4173 1.4361 1.0196 1.5496 1.5558 1.1219 1.543 1.1035 1.1018 1.1124 1.1053 1.1045 1.1119 1.4053 1.4129 1.3989 1.0881 1.3859 1.0978 1.3974 1.085 1.4123 1.0893 1.0935 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 6 6 10 10 10 11 4 4 4 7 7 8 6 6 6 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 4 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 2 2 14 2 2 2 32 32 33 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 9 25 25 10 26 26 11 27 27 7 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 5 5 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 32 33 34 33 34 34 117.6879 105.828 109.6633 109.7222 118.3885 115.7915 120.6573 124.2776 119.2311 115.2902 112.5306 109.5023 108.0463 105.3349 110.6609 110.7747 106.0402 110.505 112.1298 111.2644 111.605 105.4009 108.0725 107.6706 111.8713 109.5334 113.1702 106.3705 108.111 111.2766 107.3331 112.4896 110.6355 106.887 121.8274 124.1743 113.985 117.3418 122.3111 120.3254 120.203 120.8827 118.9142 119.785 120.1976 120.0161 118.8038 119.5543 121.6418 119.3106 121.3301 119.3594 125.8566 112.5722 121.5712 110.4038 101.7305 110.4121 110.926 112.0086 110.9126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 9 9 9 25 25 25 8 8 8 25 25 25 10 10 10 26 26 26 6 6 26 26 11 11 27 27 10 10 27 27 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 6 6 6 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 32 33 34 6 21 22 6 21 22 7 23 24 7 23 24 7 8 18 7 8 18 1 5 1 5 1 4 1 4 12 13 12 13 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 2 15 2 15 2 14 2 14 0.5224 -179.4938 -62.4064 179.7904 61.9989 25.3573 -92.8772 150.5953 -92.9227 148.8427 32.3152 -25.2896 -149.2939 94.0843 92.9514 -31.053 -147.6747 -98.3428 144.8712 24.1312 56.4653 -60.3207 178.9393 -10.3088 170.964 -163.8523 17.4205 -5.1929 173.5 -172.0606 6.6323 -168.5092 13.1779 -1.1763 -179.4892 -119.1054 120.2034 2.9343 0.1389 -120.5524 122.1785 119.906 -0.7853 -118.0543 105.5625 -137.4005 -18.902 -15.6776 101.3594 -140.1421 -135.3694 -18.3324 100.1661 15.4008 138.6728 -101.8646 135.5991 -101.1289 18.3337 -106.9733 16.2988 135.7614 -177.9672 1.9492 0.3809 -179.7027 178.0309 -2.369 -0.233 179.3672 -0.2581 179.8431 179.8238 -0.0749 -0.0311 179.9081 -179.632 0.3073 179.9749 -0.0076 -0.1286 179.889 -179.8317 0.1528 0.2279 -179.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7743 LenP2D= 25019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00293 0.00377 0.00546 0.00843 0.01013 0.01083 0.01341 0.01519 0.01831 0.01942 0.01970 0.02022 0.02052 0.02080 0.02091 0.02104 0.02122 0.02158 0.02298 0.02338 0.03901 0.04565 0.04574 0.04876 0.04997 0.05421 0.05786 0.06052 0.06219 0.06357 0.07102 0.08387 0.08564 0.08874 0.09943 0.10053 0.10588 0.11241 0.13913 0.15494 0.15970 0.15990 0.16001 0.16005 0.16020 0.16038 0.16072 0.16445 0.19304 0.21540 0.21833 0.22120 0.22914 0.23121 0.23660 0.24857 0.25055 0.25595 0.26237 0.26508 0.27800 0.29010 0.31000 0.31460 0.32175 0.32400 0.32661 0.33128 0.33185 0.33291 0.33426 0.33516 0.33883 0.33949 0.34405 0.34536 0.34897 0.35083 0.35503 0.36017 0.39331 0.40468 0.41229 0.41960 0.42498 0.43637 0.44380 0.44649 0.44867 0.45223 0.45647 0.48348 0.50146 0.58911 0.83798 RFO step: Lambda=-3.30883924D-08. 1 2 3 0.00176710 0.00000153 0.00000000 0.00000107 0.00000035 0.00000035 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 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 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 2.39864 2.66046 2.76336 2.81349 2.82096 1.95022 2.78206 2.64466 1.93111 2.65544 2.69345 1.93133 2.96757 2.96581 2.08239 2.96461 2.08550 2.08869 2.09169 2.08319 2.08493 2.09044 2.67872 2.69028 2.66810 2.07565 2.65571 2.06201 2.67529 2.06728 2.67648 2.06815 2.09435 2.07881 2.09425 2.04522 1.81314 1.94535 1.94387 2.12308 2.05620 2.10330 2.23171 2.04865 2.00278 1.96642 1.96801 1.82866 1.80421 1.95517 1.94560 1.83618 1.94114 1.91427 1.95499 1.94737 1.87079 1.86813 1.88830 1.95164 1.90031 1.96541 1.88822 1.86536 1.93138 1.88879 1.97678 1.91912 1.88096 2.13690 2.16820 1.97809 2.05280 2.15418 2.07619 2.11609 2.09207 2.07502 2.09050 2.08039 2.11228 2.08447 2.07975 2.11896 2.11262 2.10279 2.06777 2.17838 2.01831 2.08649 1.94511 1.83686 1.94480 1.91291 1.90985 1.91296 0.00145 -3.14014 -1.06902 -3.14121 1.06990 0.65316 -1.39217 2.81331 -1.44192 2.79592 0.71822 -0.59704 -2.75675 1.46915 1.49905 -0.66066 -2.71795 -2.10003 2.14891 0.02985 1.00464 -1.02960 3.13452 0.00823 -3.13478 -3.09546 0.04472 0.02712 -3.11303 -3.10469 0.03834 -3.12331 0.02243 0.00872 -3.12873 -2.05390 2.10908 0.04271 0.07575 -2.04446 2.17236 2.17254 0.05234 -2.01403 1.68177 -2.56399 -0.46988 -0.44681 1.59061 -2.59847 -2.55013 -0.51271 1.58140 0.31545 2.44690 -1.73085 2.42661 -1.72513 0.38031 -1.75913 0.37231 2.47775 -3.13599 0.00586 0.00165 -3.13969 3.13518 -0.00999 -0.00221 3.13580 0.00038 -3.14059 -3.14147 0.00075 0.00077 -3.14118 -3.13717 0.00406 3.13977 -0.00184 -0.00247 3.13911 -3.14033 0.00127 0.00162 -3.13997 -0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 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 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 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 -0.00001 -0.00001 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 0.00000 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 -0.00009 -0.00006 -0.00004 -0.00012 -0.00009 0.00001 0.00003 -0.00010 -0.00003 0.00008 0.00013 -0.00002 0.00001 0.00006 -0.00002 0.00008 0.00000 0.00000 0.00007 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0.00010 0.00003 -0.00023 -0.00030 -0.00043 -0.00017 -0.00023 -0.00036 -0.00015 -0.00022 -0.00034 0.00002 0.00011 0.00002 0.00010 0.00018 0.00010 0.00004 0.00013 0.00004 0.00015 0.00011 0.00002 -0.00001 -0.00010 -0.00036 0.00004 -0.00022 -0.00009 0.00000 -0.00005 0.00004 -0.00004 -0.00010 0.00023 0.00017 0.00007 0.00009 -0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00006 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00008 0.00000 0.00000 -0.00004 0.00006 -0.00003 -0.00001 -0.00006 0.00007 -0.00008 0.00003 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00005 0.00004 -0.00005 0.00003 0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00005 0.00004 -0.00004 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0.00007 0.00010 -0.00001 -0.00005 0.00006 -0.00003 0.00012 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00012 0.00009 0.00003 -0.00014 0.00010 -0.00002 0.00005 -0.00003 -0.00007 -0.00005 0.00009 -0.00003 0.00003 0.00002 -0.00001 0.00005 0.00005 -0.00011 0.00002 0.00001 -0.00006 0.00004 0.00011 -0.00014 0.00008 -0.00003 -0.00001 0.00009 0.00003 -0.00004 -0.00008 0.00001 0.00006 0.00002 -0.00008 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00007 -0.00006 -0.00005 0.00009 -0.00004 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00026 0.00037 -0.00026 -0.00023 -0.00023 0.00016 0.00034 0.00028 -0.00004 0.00013 0.00008 0.00011 0.00010 0.00002 0.00032 0.00032 0.00024 -0.00020 -0.00008 -0.00014 -0.00054 -0.00042 -0.00048 0.00110 0.00148 0.00145 0.00183 0.00191 0.00152 0.00286 0.00247 0.00067 0.00068 -0.00026 -0.00026 0.00051 0.00062 0.00055 0.00040 0.00051 0.00044 0.00042 0.00054 0.00046 -0.00047 -0.00053 -0.00061 -0.00034 -0.00040 -0.00048 -0.00037 -0.00043 -0.00051 -0.00034 -0.00026 -0.00033 -0.00035 -0.00026 -0.00034 -0.00040 -0.00031 -0.00039 0.00006 0.00010 0.00005 0.00010 -0.00019 -0.00031 -0.00019 -0.00031 0.00014 0.00005 0.00009 0.00000 0.00014 0.00009 0.00026 0.00021 -0.00008 -0.00019 0.00001 -0.00011 -0.00005 0.00006 0.00000 0.00010 2.39855 2.66041 2.76330 2.81338 2.82087 1.95021 2.78210 2.64458 1.93111 2.65551 2.69355 1.93132 2.96752 2.96587 2.08236 2.96474 2.08549 2.08868 2.09173 2.08319 2.08493 2.09045 2.67870 2.69030 2.66813 2.07564 2.65569 2.06201 2.67525 2.06730 2.67652 2.06814 2.09435 2.07882 2.09425 2.04521 1.81319 1.94547 1.94396 2.12312 2.05607 2.10340 2.23169 2.04870 2.00275 1.96635 1.96796 1.82875 1.80419 1.95520 1.94562 1.83617 1.94120 1.91432 1.95488 1.94738 1.87080 1.86807 1.88833 1.95175 1.90017 1.96549 1.88819 1.86536 1.93147 1.88882 1.97674 1.91904 1.88097 2.13696 2.16822 1.97800 2.05275 2.15419 2.07623 2.11605 2.09210 2.07504 2.09050 2.08036 2.11231 2.08447 2.07982 2.11890 2.11258 2.10288 2.06773 2.17835 2.01830 2.08654 1.94512 1.83687 1.94480 1.91289 1.90987 1.91295 0.00171 -3.13976 -1.06928 -3.14144 1.06967 0.65332 -1.39184 2.81359 -1.44197 2.79606 0.71830 -0.59694 -2.75665 1.46917 1.49937 -0.66034 -2.71771 -2.10022 2.14883 0.02971 1.00411 -1.03003 3.13404 0.00932 -3.13330 -3.09401 0.04655 0.02903 -3.11151 -3.10183 0.04081 -3.12264 0.02310 0.00846 -3.12898 -2.05339 2.10970 0.04326 0.07615 -2.04395 2.17280 2.17297 0.05287 -2.01357 1.68131 -2.56452 -0.47049 -0.44715 1.59021 -2.59895 -2.55050 -0.51314 1.58089 0.31511 2.44664 -1.73118 2.42626 -1.72540 0.37997 -1.75953 0.37200 2.47736 -3.13593 0.00597 0.00170 -3.13958 3.13499 -0.01030 -0.00240 3.13549 0.00052 -3.14054 -3.14138 0.00075 0.00091 -3.14109 -3.13692 0.00427 3.13969 -0.00203 -0.00246 3.13901 -3.14038 0.00133 0.00161 -3.13986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.007597 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322508e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 17 17 17 10 16 17 8 9 25 6 10 26 10 11 27 7 8 18 9 19 20 21 22 23 24 12 13 14 28 15 29 16 30 16 31 32 33 34 1.2693 1.4079 1.4623 1.4888 1.4928 1.032 1.4722 1.3995 1.0219 1.4052 1.4253 1.022 1.5704 1.5694 1.102 1.5688 1.1036 1.1053 1.1069 1.1024 1.1033 1.1062 1.4175 1.4236 1.4119 1.0984 1.4053 1.0912 1.4157 1.094 1.4163 1.0944 1.1083 1.1001 1.1082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 8 8 9 6 6 10 10 10 11 4 4 4 7 7 8 6 6 6 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 4 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 2 2 14 2 2 2 32 32 33 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 9 25 25 10 26 26 11 27 27 7 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 5 5 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 32 33 34 33 34 34 117.1825 103.8851 111.4605 111.3757 121.6438 117.8118 120.5103 127.8675 117.3793 114.7511 112.6678 112.7584 104.7744 103.3738 112.0227 111.4745 105.2052 111.2194 109.6796 112.0128 111.5759 107.1883 107.0361 108.1914 111.821 108.8796 112.6099 108.1869 106.8774 110.6598 108.22 113.261 109.9573 107.771 122.4354 124.2284 113.3361 117.6168 123.4257 118.9571 121.243 119.867 118.89 119.7769 119.1978 121.0249 119.4313 119.161 121.4077 121.0444 120.481 118.4746 124.8121 115.6407 119.5472 111.4468 105.2445 111.4286 109.6019 109.4264 109.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 9 9 9 25 25 25 8 8 8 25 25 25 10 10 10 26 26 26 6 6 26 26 11 11 27 27 10 10 27 27 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 6 6 6 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 32 33 34 6 21 22 6 21 22 7 23 24 7 23 24 7 8 18 7 8 18 1 5 1 5 1 4 1 4 12 13 12 13 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 2 15 2 15 2 14 2 0.0829 -179.9166 -61.2503 -179.9779 61.3007 37.4235 -79.7657 161.1908 -82.6162 160.1946 41.1511 -34.2081 -157.9503 84.1758 85.8891 -37.8532 -155.727 -120.3227 123.1236 1.7102 57.5618 -58.9919 179.5947 0.4713 -179.6097 -177.3568 2.5622 1.5539 -178.3634 -177.8859 2.1968 -178.9526 1.285 0.4996 -179.2629 -117.6796 120.8414 2.4474 4.3401 -117.1389 124.4671 124.4776 2.9986 -115.3954 96.3586 -146.9057 -26.9224 -25.6004 91.1353 -148.8814 -146.1118 -29.3761 90.6073 18.0741 140.1969 -99.1701 139.0344 -98.8428 21.7902 -100.791 21.3318 141.9648 -179.6789 0.3358 0.0945 -179.8908 179.6327 -0.5723 -0.1267 179.6682 0.0216 -179.9424 -179.9929 0.0431 0.0443 -179.9762 -179.7468 0.2326 179.8953 -0.1052 -0.1415 179.858 -179.9276 0.0729 0.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.391132 0.000000 5.238683 11.208710 0.000000 2.306659 7.838263 3.373003 0.000000 2.332399 5.588645 5.706632 2.376944 0.000000 2.788371 8.968886 2.468961 1.486377 3.744452 0.000000 3.676845 9.677585 2.462591 2.525031 4.533063 1.549617 0.000000 4.126032 10.161671 1.494249 2.484749 4.819754 1.555826 2.469230 0.000000 5.076163 11.104529 1.498599 3.541806 5.758637 2.470545 1.543020 2.387490 0.000000 1.220121 6.502734 4.729345 1.417137 1.417285 2.494105 3.421258 3.725034 4.714935 0.000000 2.918535 4.153047 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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 1.13240 0.85930 0.96694 0.83627 1.29854 1.05419 1.07536 0.43469 0.22287 0.38499 1.13229 0.85938 0.94357 0.89213 0.97441 1.16228 1.31351 0.15110 0.35451 0.47720 1.15951 0.83081 0.85146 0.74936 1.13963 0.92514 0.94011 0.40717 0.10430 0.13174 1.15919 0.83113 0.82233 0.73337 0.93656 0.98629 1.17724 0.12935 0.19839 0.46172 1.15911 0.83119 0.81643 0.75567 0.95463 0.97965 1.18732 0.16578 0.17195 0.48828 1.17441 0.81410 0.73472 0.56004 0.81095 0.88103 0.88436 0.00856 0.12425 0.07421 1.17430 0.81419 0.72817 0.60865 0.87120 0.92489 0.87397 0.09812 0.23678 0.13791 1.17436 0.81419 0.73178 0.65279 0.83744 0.91559 0.87241 0.13207 0.26096 0.12667 1.17435 0.81426 0.73299 0.62116 0.89761 0.86832 0.85872 0.14141 0.19857 0.15116 1.17444 0.81439 0.79192 0.11993 0.85902 0.86075 0.79392 0.08886 0.06557 0.15228 1.17436 0.81410 0.76308 0.30607 0.80687 0.94540 0.83007 -0.09618 -0.21311 0.19319 1.17430 0.81408 0.74409 0.55090 0.91907 0.92039 0.80608 0.12843 0.14352 0.26513 1.17433 0.81407 0.75135 0.54224 0.95088 0.92081 0.76726 0.03960 0.10795 0.23203 1.17427 0.81414 0.74577 0.50289 0.92967 0.91546 0.81498 0.06315 0.10489 0.28127 1.17433 0.81404 0.74950 0.55456 0.92554 0.93115 0.78166 0.04575 0.15830 0.24520 1.17441 0.81403 0.77678 0.28889 0.77979 0.94957 0.82657 -0.05485 -0.07785 0.19565 1.17432 0.81428 0.75114 0.67846 0.81672 0.86773 0.96891 0.13999 0.14783 0.18220 0.50410 0.21583 0.51408 0.24083 0.51454 0.26193 0.51402 0.25963 0.51313 0.24235 0.51656 0.25885 0.51477 0.25957 0.51192 0.23981 0.50350 0.23204 0.50035 0.21580 0.52033 0.26003 0.50222 0.19000 0.51952 0.23705 0.51352 0.23127 0.51752 0.26321 0.51438 0.24248 0.51738 0.26261 -0.6695 -4.5420 -2.2383 5.1076 -96.0641 -93.0207 -103.4911 7.0526 -6.0709 2.3199 1.4612 4.5046 -5.9659 7.0526 -6.0709 2.3199 -265.1446 11.3768 7.4487 -2.1351 -17.8439 -43.1842 7.6856 9.1413 -2.9245 5.1809 -9422.3079 -513.1207 -303.0109 451.7494 -177.8229 -33.3135 3.9471 21.5161 -7.0447 -1563.7857 -1586.1000 -151.3875 55.0810 -2.9382 -2.9850 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607921 0.000000 5.231094 11.185612 0.000000 2.339921 7.936073 3.305879 0.000000 2.364797 5.672074 5.554454 2.343325 0.000000 2.858471 9.148170 2.459455 1.472202 3.730199 0.000000 4.003450 10.114541 2.459551 2.532863 4.711930 1.570370 0.000000 4.043634 10.175119 1.488832 2.533411 4.720924 1.569442 2.463605 0.000000 5.302292 11.421847 1.492789 3.542093 5.843835 2.493894 1.568806 2.347709 0.000000 1.269304 6.647370 4.642648 1.399493 1.405198 2.507552 3.628748 3.648921 4.834545 0.000000 2.995185 4.247176 6.959485 3.720503 1.425311 5.029258 6.016238 6.045421 7.227030 2.542623 0.000000 4.392338 3.765334 7.846320 4.748130 2.431871 6.160522 7.065430 7.073141 8.184600 3.777188 1.417515 0.000000 2.910645 3.698799 7.700196 4.447190 2.508736 5.520269 6.552220 6.618244 7.875647 3.073211 1.423636 2.447480 0.000000 5.396802 2.502390 9.229353 6.083881 3.741688 7.456323 8.373883 8.396563 9.548620 4.998254 2.465544 1.411895 2.839342 0.000000 4.262991 2.390347 9.094634 5.838768 3.775424 6.924542 7.934139 8.005843 9.274341 4.474691 2.447223 2.807933 1.405339 2.447000 0.000000 5.344592 1.407856 9.790627 6.545230 4.266659 7.787535 8.757794 8.809439 10.038910 5.280830 2.842843 2.441728 2.456401 1.415705 1.416332 0.000000 7.792329 1.462307 12.058803 8.861160 6.529286 10.165600 11.095508 11.140016 12.346102 7.661988 5.145943 4.298300 4.904557 2.887406 3.724751 2.449766 0.000000 2.311802 8.887776 3.362282 2.051608 3.878692 1.101953 2.231172 2.223445 3.289759 2.490851 4.990197 6.266744 5.192635 7.455575 6.566246 7.585008 10.017293 0.000000 4.175833 10.393394 3.336311 3.282390 5.286893 2.222279 1.103600 3.203883 2.230906 4.104786 6.472035 7.615225 6.805257 8.848767 8.150933 9.086609 11.456503 2.383626 0.000000 4.157550 9.752089 3.073832 2.530498 4.404700 2.203806 1.105289 3.244828 2.226680 3.572313 5.686990 6.604785 6.351801 7.914279 7.692793 8.395405 10.648532 2.930585 1.777787 0.000000 4.424710 10.770879 2.114414 3.399687 5.521932 2.193752 2.956746 1.106874 2.733485 4.323516 6.764934 7.886988 7.156970 9.157526 8.526046 9.442695 11.816084 2.389623 3.380148 3.934505 0.000000 4.096397 9.799815 2.156849 2.642502 4.473938 2.238010 3.403649 1.102379 3.323918 3.596907 5.743049 6.676108 6.384465 7.980224 7.726667 8.445478 10.706958 2.802376 4.206736 4.011748 1.789441 0.000000 6.112408 11.953624 2.146593 4.188542 6.366915 3.394539 2.246223 3.306845 1.103297 5.514745 7.757895 8.595442 8.516133 9.974191 9.895361 10.564710 12.799113 4.264301 2.870647 2.440438 3.787960 4.164280 0.000000 5.806701 12.164888 2.117726 4.351626 6.679474 3.072643 2.206703 2.776150 1.106213 5.544719 8.025896 9.071222 8.541781 10.408749 9.940250 10.802116 13.159455 3.591716 2.392072 3.058914 2.711929 3.823199 1.784933 0.000000 5.440531 10.961835 1.032010 3.261237 5.311060 2.866185 2.893657 2.099035 2.101543 4.634495 6.728166 7.457045 7.632319 8.861511 8.998686 9.556581 11.730345 3.902623 3.919652 3.165137 2.970098 2.381282 2.349908 2.962106 0.000000 3.249982 8.169162 3.224581 1.021899 2.509095 2.148373 2.834707 2.845608 3.575736 2.110688 3.930113 4.696455 4.913996 6.094234 6.250688 6.761805 8.953446 2.975111 3.767283 2.567424 3.877550 2.836138 3.997561 4.545321 2.866086 0.000000 3.245362 6.152631 5.364146 2.459073 1.022018 3.931051 4.778438 4.754717 5.738836 2.083267 2.072631 2.531645 3.381499 3.941502 4.519808 4.754234 6.822322 4.338652 5.510721 4.346262 5.688080 4.447407 6.125545 6.678273 4.939736 2.189133 0.000000 4.908971 4.661980 7.597548 4.733647 2.643508 6.200638 7.017522 6.996180 7.999137 4.046857 2.183236 1.098387 3.445916 2.167576 3.906291 3.431736 4.949404 6.494331 7.688981 6.476709 7.907944 6.561753 8.301956 8.960135 7.078212 4.446914 2.293248 0.000000 2.187370 4.568586 7.313311 4.166336 2.751328 5.001315 6.055749 6.140281 7.414767 2.775880 2.175545 3.433635 1.091170 3.930470 2.178614 3.449084 5.868183 4.491822 6.182423 5.997914 6.545386 6.009206 8.143020 7.969807 7.388865 4.831737 3.752319 4.344702 0.000000 6.425646 2.798359 9.955079 6.910031 4.598458 8.327387 9.199431 9.208948 10.313359 5.927161 3.446772 2.166890 3.933096 1.093960 3.449043 2.194339 2.590791 8.409928 9.730429 8.675111 10.022714 8.748501 10.667335 11.221611 9.501160 6.797484 4.610027 2.475616 5.024151 0.000000 4.709809 2.565790 9.774585 6.562214 4.677411 7.508594 8.520292 8.610362 9.901393 5.166927 3.444249 3.902199 2.175560 3.429548 1.094418 2.163744 4.024059 7.010736 8.620815 8.353287 9.021118 8.374514 10.578229 10.483324 9.768377 7.082415 5.500908 5.000501 2.522902 4.345025 0.000000 7.950659 2.133487 12.029889 8.839199 6.516002 10.182768 10.984157 11.218231 12.240693 7.711967 5.196437 4.220970 5.135294 2.871747 4.093206 2.773677 1.108282 10.112125 11.356043 10.437230 11.957975 10.841748 12.607694 13.096770 11.650462 8.849982 6.711020 4.738398 6.138053 2.382036 4.522027 0.000000 8.639654 2.048028 13.068017 9.847894 7.533222 11.114879 12.053178 12.107246 13.335849 8.607579 6.127964 5.366201 5.729813 3.961354 4.438297 3.329849 1.100061 10.904483 12.364058 11.626075 12.741810 11.680657 13.811979 14.120895 12.770925 9.986644 7.877802 6.046633 6.616614 3.684222 4.498153 1.804564 0.000000 7.936473 2.133220 11.940783 8.849230 6.519922 10.188319 11.198066 11.032030 12.355865 7.710901 5.198003 4.223039 5.135160 2.873272 4.092295 2.773733 1.108227 10.101434 11.647957 10.778803 11.730963 10.501377 12.811261 13.194253 11.562889 8.877630 6.718732 4.740973 6.136235 2.383404 4.519861 1.809271 1.804550 0.000000 2.0405654 0.1379127 0.1337271 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7699 LenP2D= 24887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.826836697974 -780.782735589846 0.044101108128 -781.039889175898 -0.257153586052 -781.081015654348 -0.041126478450 -781.151392241634 -0.070376587287 -781.153931480096 -0.002539238462 -781.154212422201 -0.000280942105 -781.154261861836 -0.000049439635 -781.154266646115 -0.000004784279 -781.154274262709 -0.000007616594 -781.154274308831 -0.000000046123 -781.154274489440 -0.000000180609 -781.154274550406 -0.000000060966 -781.154274565632 -0.000000015226 -781.154274566138 -0.000000000506 -781.154274566187 -0.000000000049 -781.154274566201 -0.000000000014 -781.154274566 17 7.779080983445e+02 -4.104814388680e+03 1.404529131488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63407625e-01 -1.78695226e+00 -8.80630505e-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 8 8 7 7 7 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 -0.006005513 0.061629843 0.017449359 -0.009732326 0.006774946 0.000927076 -0.006308760 -0.003834100 -0.004839910 -0.007400798 0.017395881 0.001120024 -0.000476701 0.008177038 0.005962835 -0.010359396 -0.002739504 0.009468601 -0.000257396 0.010392289 -0.005951096 0.013776252 0.007739890 0.009086114 0.015976351 0.003809803 0.003465872 0.011434646 -0.066695040 -0.017483002 0.018389010 -0.007534286 -0.003406342 0.002426224 -0.000406575 -0.000228523 0.011926362 0.013203703 0.001124148 -0.003984953 -0.004557331 -0.000585850 -0.002295693 -0.004874418 -0.000394119 0.001159592 0.015187251 0.002245410 -0.004616638 0.013562303 0.001876185 -0.001880093 -0.013572128 -0.006271413 0.000465951 0.000768558 0.000030584 -0.003264605 -0.003408734 0.000884966 -0.002349776 -0.000569189 -0.002141463 -0.000352293 0.000733377 -0.002682238 0.001087168 -0.001740085 0.001444321 -0.002943152 -0.000882425 -0.001663453 0.000592829 -0.006441271 -0.001739859 -0.000782183 -0.006808106 -0.002238091 0.002285607 -0.000793976 -0.000332237 0.003262734 -0.005462776 -0.000868291 -0.002838701 -0.005600576 -0.000846846 -0.004272673 -0.004228076 -0.000590485 -0.001991810 0.001872530 0.000222555 -0.002298229 -0.006894897 -0.006595020 -0.006075975 -0.005851937 -0.000853036 -0.002295061 -0.008351988 0.004403225 0.066695040 0.011152719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.166946352402 -781.166962433508 -0.000016081106 -781.166962164290 0.000000269218 -781.166962589144 -0.000000424855 -781.166962591185 -0.000000002041 -781.166962599177 -0.000000007991 -781.166962599229 -0.000000000052 -781.166962599223 0.000000000005 -781.166962599234 -0.000000000011 -781.166962599 9 7.773886148363e+02 -4.084385726385e+03 1.394543115849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 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 -18.785615 -18.726696 -14.037886 -14.023830 -13.987038 -10.027678 -9.955348 -9.947877 -9.947408 -9.937666 -9.922257 -9.920211 -9.908882 -9.906209 -9.898419 -9.896854 -9.894214 -0.960678 -0.957182 -0.864112 -0.851484 -0.824904 -0.765804 -0.694351 -0.679062 -0.670978 -0.655031 -0.630323 -0.575579 -0.561993 -0.545476 -0.538012 -0.524540 -0.505755 -0.482308 -0.465575 -0.458059 -0.420999 -0.418374 -0.409785 -0.408121 -0.396081 -0.395357 -0.381834 -0.376448 -0.367250 -0.356849 -0.344297 -0.343128 -0.333703 -0.324959 -0.321760 -0.311473 -0.307692 -0.300479 -0.290295 -0.275499 -0.236871 -0.223469 -0.216793 -0.210538 -0.178424 -0.168037 -0.034973 -0.024288 0.020865 0.023317 0.046555 0.051422 0.080854 0.090596 0.097387 0.098939 0.102740 0.109858 0.114114 0.115654 0.129987 0.134263 0.142312 0.146848 0.157213 0.160618 0.169523 0.170680 0.176770 0.184725 0.193175 0.196292 0.198796 0.220127 0.225823 0.230217 0.234264 0.242164 0.251344 0.261156 0.265229 0.274022 0.280910 0.288299 0.296209 0.298028 0.301941 0.304476 0.315464 0.318632 0.326338 0.334762 0.337446 0.344766 0.360129 0.369188 0.372934 0.375128 0.385826 0.391317 0.401966 0.403679 0.409091 0.419583 0.420533 0.424713 0.431854 0.433085 0.441325 0.458810 0.468069 0.489810 0.493171 0.495575 0.510593 0.539614 0.558900 0.586711 0.592249 0.611522 0.619201 0.637493 0.643176 0.645694 0.663808 0.687939 0.730458 0.756950 0.761911 0.783389 0.788219 0.804166 0.809649 0.823911 0.842001 0.869064 0.885252 0.905080 0.924491 0.941343 0.943360 0.953067 0.970983 0.979752 0.991576 1.025110 1.033632 1.039630 1.045913 1.051343 1.074110 1.076077 1.082695 1.111791 1.117515 1.155640 1.166771 1.171699 1.178892 1.196888 1.246517 1.327003 1.378523 1.383869 1.430948 1.478529 1.486294 1.620390 1.714127 1.795529 22.284267 22.401575 22.480648 22.516110 22.546470 22.581321 22.584746 22.613301 22.630993 22.671413 22.712711 22.780841 31.470361 31.499042 31.526452 41.557828 41.565389 29.116586 29.117789 22.045181 22.045881 22.049152 15.960134 15.957126 15.957229 15.958377 15.959404 15.958850 15.957790 15.954842 15.955010 15.957365 15.954442 15.954613 2.536197 2.319568 2.187207 1.731943 1.902698 1.603946 1.657173 1.606023 1.658608 1.520770 1.677168 1.719339 1.445873 1.467703 1.447791 1.626246 1.539507 1.251586 1.442720 1.415268 1.267383 1.395986 1.328622 1.151940 1.245061 1.188609 1.239013 1.252343 1.405251 1.934491 1.889930 1.277352 1.318244 1.328001 1.334040 1.459496 1.364478 1.203344 1.534183 2.070685 1.832590 1.232592 1.910071 2.369557 1.763681 1.780258 1.377151 1.853567 1.469248 1.961888 1.567738 1.508234 1.516259 1.302798 1.274224 1.219295 1.289712 1.397525 1.613467 1.506335 1.351872 1.249123 1.476976 1.360866 1.488404 1.504581 1.785410 1.193243 1.505653 1.447733 1.587404 1.869691 1.733973 1.063562 1.563402 1.499950 1.108255 1.421073 1.271602 1.324849 1.690530 1.339791 1.632461 1.359718 1.411376 1.824145 1.805466 1.343070 1.784228 1.692601 1.582773 1.967525 1.430241 1.896366 1.472262 2.119863 1.862439 1.971959 1.948903 2.132384 1.847718 1.914602 1.787587 2.077176 1.798028 2.226545 2.267992 1.743414 2.460055 1.769230 2.146133 2.032635 2.094234 1.550624 3.334337 2.030548 1.977276 2.062350 2.114629 2.299986 3.091376 2.668146 2.340462 2.135852 2.079189 2.281800 2.519789 2.500796 2.583218 2.422852 2.778143 2.625631 2.784038 2.642004 2.904261 2.847765 2.622171 2.911980 2.866781 2.822901 2.817570 2.892378 2.974992 2.928829 2.962719 2.946329 2.680734 2.666551 2.498718 2.925074 2.733790 2.803025 2.732528 2.729736 2.814534 2.713936 2.763417 2.791211 2.717551 2.892266 2.675771 2.741842 3.194559 3.181422 3.624861 3.101936 3.351428 3.747142 5.005444 5.377784 57.409587 57.394451 57.413384 57.390653 57.408767 57.408221 57.410723 57.390986 57.391884 57.373682 57.397447 57.382508 80.073761 80.072229 80.072842 105.846306 105.841473 7.773886148363D+02 PT3169.400S 2017-11-15T17:27:16.000+01:00 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 O O N N N 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 -0.265560 -0.260383 -0.239220 -0.435563 -0.510006 -0.066621 -0.468167 -0.518247 -0.458549 0.278931 0.476140 -0.465980 -0.300505 -0.346500 -0.380040 0.326994 -0.541576 0.280068 0.245091 0.223529 0.226353 0.244520 0.224590 0.225659 0.248267 0.264462 0.283848 0.219634 0.307777 0.243426 0.255209 0.219268 0.243144 0.220004 0.00000 -10.02768 -9.95535 -9.94788 -9.94741 -9.93767 -9.92226 -9.92021 -9.90888 -9.90621 -9.89842 -9.89685 -9.89421 -0.96068 -0.95718 -0.86411 -0.85148 -0.82490 -0.76580 -0.69435 -0.67906 -0.67098 -0.65503 -0.63032 -0.57558 -0.56199 -0.54548 -0.53801 -0.52454 -0.50575 -0.48231 -0.46557 -0.45806 -0.42100 -0.41837 -0.40978 -0.40812 -0.39608 -0.39536 -0.38183 -0.37645 -0.36725 -0.35685 -0.34430 -0.34313 -0.33370 -0.32496 -0.32176 -0.31147 -0.30769 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1.24652 1.32700 1.37852 1.38387 1.43095 1.47853 1.48629 1.62039 1.71413 1.79553 22.28427 22.40158 22.48065 22.51611 22.54647 22.58132 22.58475 22.61330 22.63099 22.67141 22.71271 22.78084 31.47036 31.49904 31.52645 41.55783 41.56539 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 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 -18.78562 -18.72670 -14.03789 -14.02383 -13.98704 -10.02768 -9.95535 -9.94788 -9.94741 -9.93767 -9.92226 -9.92021 -9.90888 -9.90621 -9.89842 -9.89685 -9.89421 -0.96068 -0.95718 -0.86411 -0.85148 -0.82490 -0.76580 -0.69435 -0.67906 -0.67098 -0.65503 -0.63032 -0.57558 -0.56199 -0.54548 -0.53801 -0.52454 -0.50575 -0.48231 -0.46557 -0.45806 -0.42100 -0.41837 -0.40978 -0.40812 -0.39608 -0.39536 -0.38183 -0.37645 -0.36725 -0.35685 -0.34430 -0.34313 -0.33370 -0.32496 -0.32176 -0.31147 -0.30769 -0.30048 -0.29030 -0.27550 -0.23687 -0.22347 -0.21679 -0.21054 -0.17842 -0.16804 -0.03497 -0.02429 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13250 0.85923 0.96981 0.85768 1.29478 1.02105 1.07339 0.45073 0.25006 0.39196 1.13233 0.85936 0.94527 0.90223 0.97028 1.15753 1.30059 0.17716 0.35268 0.46891 1.15948 0.83085 0.84874 0.74561 1.11066 0.92998 0.96976 0.35051 0.12140 0.15338 1.15913 0.83121 0.81848 0.71668 0.94831 0.99198 1.17804 0.12724 0.20224 0.46587 1.15908 0.83121 0.81662 0.74516 0.96019 0.99392 1.17759 0.15911 0.18950 0.46335 1.17439 0.81410 0.73463 0.55064 0.80098 0.90654 0.87247 0.00015 0.14549 0.06427 1.17434 0.81420 0.72736 0.62009 0.86096 0.91588 0.87355 0.10421 0.21772 0.14729 1.17437 0.81419 0.73289 0.65085 0.85980 0.88628 0.87757 0.16418 0.23499 0.11548 1.17437 0.81426 0.73357 0.62539 0.90025 0.86704 0.85297 0.14230 0.20062 0.15440 1.17447 0.81442 0.79125 0.11614 0.85021 0.85056 0.79491 0.11151 0.06754 0.14447 1.17437 0.81414 0.76320 0.30586 0.80506 0.93584 0.83490 -0.09397 -0.18074 0.15973 1.17433 0.81409 0.74328 0.56387 0.91308 0.90227 0.81326 0.13873 0.14311 0.25847 1.17435 0.81409 0.75164 0.55030 0.93602 0.90884 0.77995 0.04582 0.13366 0.22552 1.17432 0.81416 0.74637 0.51709 0.91990 0.90280 0.81404 0.05481 0.11830 0.26708 1.17435 0.81408 0.74921 0.55980 0.91733 0.91574 0.79207 0.03765 0.15172 0.24051 1.17445 0.81406 0.77410 0.31271 0.76487 0.93544 0.83360 -0.04874 -0.05774 0.17702 1.17435 0.81432 0.74782 0.68530 0.84272 0.84295 0.94965 0.15871 0.13983 0.18247 0.51034 0.21968 0.51363 0.24729 0.51320 0.27036 0.51473 0.25885 0.51427 0.23654 0.51665 0.25331 0.51617 0.25722 0.50743 0.24686 0.50007 0.23434 0.50089 0.21748 0.51636 0.27360 0.50505 0.18515 0.51600 0.24573 0.51145 0.24019 0.51188 0.27100 0.51320 0.24282 0.51188 0.27074 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 O O N N N 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 -0.301207 -0.266367 -0.220367 -0.439169 -0.495724 -0.063669 -0.455587 -0.510584 -0.465144 0.284509 0.481604 -0.464500 -0.320203 -0.328867 -0.352451 0.320216 -0.538110 0.269973 0.239079 0.216437 0.226417 0.249184 0.230043 0.226610 0.245713 0.265590 0.281634 0.210038 0.309799 0.238278 0.248354 0.217117 0.243982 0.217374 0.00000 -7.34206809e-02 -1.88410501e+00 -1.08798887e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1866 -4.7889 -2.7654 5.5332 -93.4127 -96.0511 -103.7832 9.4822 -4.9002 3.9347 4.3363 1.6979 -6.0342 9.4822 -4.9002 3.9347 -215.8189 4.9441 2.1869 -9.8995 -12.7775 -58.3561 5.5327 5.2576 -6.5491 5.6196 -9269.2696 -529.9785 -331.2743 633.3160 -93.3829 -20.5151 -20.8583 82.9047 -39.4402 -1637.0312 -1651.6322 -149.5214 76.1855 3.8814 -0.8316 0 -781.1669626 2.916E-9 1.591E-5 3.2239232,1.262371,-4.4862942,7.049758,-3.6431565,2.92535 C01 [X(C12H17N3O2)] -0.0734207 -1.884105 -1.0879889 @ 0.000005304 -0.000065659 0.000014138 0.000006804 -0.000010531 0.000000188 0.000011488 0.000000615 -0.000013057 -0.000020398 -0.000008803 -0.000029506 0.000010931 -0.000027019 0.000009469 0.000027651 0.000010030 0.000005764 -0.000036169 -0.000005194 0.000007094 -0.000009292 -0.000002252 0.000021981 0.000012105 0.000018355 -0.000010732 0.000012617 0.000092435 -0.000008470 -0.000023555 0.000005399 -0.000021017 0.000013654 0.000001149 -0.000009967 -0.000006023 -0.000005236 0.000020986 -0.000003428 0.000003490 0.000007687 0.000015532 0.000003616 0.000016583 -0.000018456 -0.000007678 -0.000001858 0.000010610 -0.000000106 0.000009578 -0.000000021 -0.000006317 0.000005352 0.000004819 0.000007596 0.000011903 0.000000384 0.000020185 -0.000002446 0.000000002 -0.000006133 0.000000022 0.000003559 -0.000012281 -0.000006004 -0.000002531 0.000010302 -0.000010442 -0.000002619 0.000004466 -0.000003168 -0.000005811 -0.000003212 -0.000021555 0.000004052 0.000002990 -0.000018794 0.000001292 -0.000004770 0.000013172 -0.000001496 0.000004257 -0.000013594 -0.000002652 -0.000005384 0.000012381 -0.000003880 0.000000085 -0.000006152 -0.000006227 -0.000008072 0.000016199 -0.000000144 0.000004931 -0.000000930 -0.000000545 -0.000002798 0.000006991 0.000002443 -0.000008457 -0.000001798 218.14729999999992 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000205685 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24805.inp" -scrdir="/scratch/" chk=000205685-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 000205685 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000059 0.104393 0.029684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.871617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.2870591443 204 476 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607921 0.000000 5.231094 11.185612 0.000000 2.339922 7.936073 3.305879 0.000000 2.364797 5.672074 5.554454 2.343324 0.000000 2.858471 9.148169 2.459455 1.472201 3.730198 0.000000 4.003450 10.114540 2.459550 2.532863 4.711930 1.570371 0.000000 4.043635 10.175119 1.488832 2.533412 4.720924 1.569442 2.463605 0.000000 5.302292 11.421846 1.492788 3.542093 5.843835 2.493894 1.568806 2.347708 0.000000 1.269303 6.647370 4.642648 1.399494 1.405198 2.507551 3.628748 3.648922 4.834545 0.000000 2.995184 4.247176 6.959484 3.720503 1.425310 5.029257 6.016238 6.045421 7.227030 2.542622 0.000000 4.392338 3.765333 7.846320 4.748130 2.431872 6.160522 7.065430 7.073142 8.184600 3.777188 1.417515 0.000000 2.910645 3.698799 7.700196 4.447190 2.508736 5.520269 6.552220 6.618244 7.875647 3.073210 1.423637 2.447480 0.000000 5.396802 2.502389 9.229353 6.083881 3.741688 7.456322 8.373883 8.396563 9.548620 4.998254 2.465545 1.411895 2.839342 0.000000 4.262990 2.390347 9.094633 5.838768 3.775423 6.924541 7.934139 8.005844 9.274341 4.474691 2.447223 2.807932 1.405338 2.447000 0.000000 5.344592 1.407856 9.790626 6.545230 4.266659 7.787534 8.757794 8.809440 10.038909 5.280830 2.842843 2.441727 2.456401 1.415704 1.416331 0.000000 7.792329 1.462307 12.058803 8.861160 6.529286 10.165600 11.095509 11.140017 12.346102 7.661988 5.145944 4.298300 4.904557 2.887406 3.724752 2.449766 0.000000 2.311802 8.887775 3.362282 2.051607 3.878692 1.101953 2.231172 2.223446 3.289760 2.490851 4.990197 6.266744 5.192634 7.455575 6.566246 7.585008 10.017293 0.000000 4.175833 10.393393 3.336310 3.282389 5.286892 2.222279 1.103599 3.203883 2.230906 4.104785 6.472034 7.615225 6.805257 8.848767 8.150933 9.086609 11.456503 2.383626 0.000000 4.157551 9.752089 3.073831 2.530497 4.404700 2.203806 1.105289 3.244827 2.226679 3.572313 5.686990 6.604785 6.351802 7.914280 7.692793 8.395405 10.648533 2.930585 1.777787 0.000000 4.424710 10.770879 2.114414 3.399687 5.521931 2.193751 2.956745 1.106874 2.733484 4.323516 6.764933 7.886988 7.156970 9.157526 8.526045 9.442695 11.816083 2.389623 3.380148 3.934504 0.000000 4.096397 9.799815 2.156848 2.642502 4.473938 2.238010 3.403649 1.102379 3.323918 3.596908 5.743049 6.676108 6.384465 7.980224 7.726667 8.445478 10.706958 2.802377 4.206736 4.011748 1.789441 0.000000 6.112408 11.953623 2.146592 4.188541 6.366914 3.394539 2.246223 3.306844 1.103297 5.514745 7.757894 8.595442 8.516132 9.974190 9.895360 10.564710 12.799113 4.264301 2.870647 2.440437 3.787959 4.164280 0.000000 5.806702 12.164888 2.117726 4.351626 6.679474 3.072644 2.206703 2.776151 1.106213 5.544719 8.025896 9.071223 8.541782 10.408749 9.940250 10.802116 13.159456 3.591717 2.392072 3.058913 2.711930 3.823199 1.784933 0.000000 5.440531 10.961835 1.032009 3.261237 5.311059 2.866185 2.893657 2.099034 2.101543 4.634495 6.728165 7.457045 7.632319 8.861511 8.998686 9.556580 11.730345 3.902623 3.919651 3.165137 2.970098 2.381282 2.349907 2.962106 0.000000 3.249982 8.169161 3.224581 1.021899 2.509094 2.148373 2.834707 2.845608 3.575736 2.110688 3.930112 4.696455 4.913995 6.094233 6.250687 6.761804 8.953446 2.975111 3.767283 2.567424 3.877550 2.836138 3.997561 4.545321 2.866086 0.000000 3.245362 6.152630 5.364146 2.459073 1.022018 3.931051 4.778438 4.754717 5.738835 2.083267 2.072630 2.531645 3.381500 3.941502 4.519807 4.754234 6.822322 4.338652 5.510721 4.346262 5.688080 4.447407 6.125544 6.678274 4.939736 2.189133 0.000000 4.908971 4.661980 7.597548 4.733648 2.643508 6.200638 7.017522 6.996181 7.999137 4.046858 2.183236 1.098387 3.445916 2.167576 3.906291 3.431736 4.949404 6.494331 7.688981 6.476710 7.907944 6.561754 8.301956 8.960136 7.078212 4.446914 2.293248 0.000000 2.187369 4.568587 7.313311 4.166336 2.751328 5.001315 6.055749 6.140282 7.414766 2.775879 2.175546 3.433636 1.091170 3.930471 2.178614 3.449084 5.868184 4.491821 6.182423 5.997915 6.545385 6.009206 8.143019 7.969807 7.388865 4.831737 3.752319 4.344703 0.000000 6.425646 2.798358 9.955079 6.910032 4.598458 8.327386 9.199432 9.208948 10.313359 5.927161 3.446772 2.166890 3.933097 1.093960 3.449043 2.194339 2.590791 8.409928 9.730429 8.675112 10.022714 8.748501 10.667334 11.221612 9.501160 6.797484 4.610027 2.475615 5.024152 0.000000 4.709808 2.565791 9.774585 6.562213 4.677412 7.508594 8.520292 8.610363 9.901393 5.166927 3.444250 3.902199 2.175560 3.429549 1.094418 2.163744 4.024060 7.010736 8.620814 8.353287 9.021117 8.374514 10.578228 10.483325 9.768376 7.082415 5.500909 5.000502 2.522902 4.345025 0.000000 7.950659 2.133488 12.029888 8.839199 6.516003 10.182768 10.984157 11.218232 12.240694 7.711967 5.196438 4.220970 5.135295 2.871747 4.093207 2.773677 1.108283 10.112125 11.356043 10.437231 11.957975 10.841748 12.607693 13.096771 11.650462 8.849982 6.711020 4.738397 6.138054 2.382037 4.522028 0.000000 8.639654 2.048028 13.068017 9.847894 7.533222 11.114878 12.053178 12.107246 13.335849 8.607579 6.127964 5.366200 5.729813 3.961354 4.438297 3.329849 1.100061 10.904483 12.364058 11.626075 12.741809 11.680657 13.811979 14.120895 12.770925 9.986644 7.877802 6.046633 6.616614 3.684222 4.498153 1.804564 0.000000 7.936473 2.133219 11.940783 8.849230 6.519922 10.188319 11.198067 11.032030 12.355865 7.710901 5.198003 4.223039 5.135160 2.873272 4.092295 2.773733 1.108227 10.101433 11.647957 10.778803 11.730963 10.501377 12.811261 13.194254 11.562889 8.877630 6.718733 4.740973 6.136236 2.383404 4.519862 1.809271 1.804549 0.000000 C12H17N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,14,15,7,9,8,11,6,16,10,3,5,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,11.3,12.3,16.1/rA:34O1ONNNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s6;s3s7;s1s4s5;s5;s11;s11;s12;s13;s2s14s15;s2;s6;s7;s7;s8;s8;s9;s9;s3;s4;s5;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0405655 0.1379127 0.1337271 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= 9316 NPrTT= 47379 LenC2= 7699 LenP2D= 24887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.842204222430 -780.733756850557 0.108447371874 -781.036877589477 -0.303120738921 -781.104833786388 -0.067956196910 -781.163142910689 -0.058309124301 -781.166584711536 -0.003441800847 -781.166889846960 -0.000305135424 -781.166933232149 -0.000043385189 -781.166936929628 -0.000003697479 -781.166937594048 -0.000000664420 -781.166937524356 0.000000069692 -781.166937914883 -0.000000390527 -781.166938016157 -0.000000101274 -781.166938045230 -0.000000029072 -781.166938046538 -0.000000001309 -781.166938046545 -0.000000000007 -781.166938046555 -0.000000000009 -781.166938047 17 7.773886444769e+02 -4.084385808256e+03 1.394543166588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942087. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 4.32D+02 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.35D+02 2.78D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 5.37D-01 8.78D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 4.55D-04 2.38D-03. 66 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 4.97D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 3.87D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 8.23D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.281 -1.547 143.732 -1.775 -2.001 95.018 390.187 5.556 307.557 -1.121 -7.591 144.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.600S 2017-11-15T17:34:59.000+01:00 -18.78561 -18.72670 -14.03788 -14.02384 -13.98704 -10.02768 -9.95534 -9.94787 -9.94741 -9.93768 -9.92226 -9.92021 -9.90888 -9.90620 -9.89843 -9.89685 -9.89421 -0.96068 -0.95718 -0.86411 -0.85148 -0.82490 -0.76580 -0.69435 -0.67906 -0.67098 -0.65503 -0.63032 -0.57558 -0.56199 -0.54548 -0.53801 -0.52454 -0.50575 -0.48230 -0.46557 -0.45806 -0.42100 -0.41837 -0.40978 -0.40812 -0.39608 -0.39536 -0.38183 -0.37645 -0.36725 -0.35685 -0.34430 -0.34313 -0.33370 -0.32496 -0.32176 -0.31147 -0.30769 -0.30048 -0.29030 -0.27550 -0.23687 -0.22347 -0.21680 -0.21054 -0.17842 -0.16804 -0.03497 -0.02429 0.02086 0.02332 0.04655 0.05142 0.08085 0.09059 0.09739 0.09893 0.10273 0.10985 0.11411 0.11564 0.12998 0.13425 0.14230 0.14685 0.15721 0.16062 0.16952 0.17068 0.17677 0.18472 0.19318 0.19629 0.19880 0.22013 0.22582 0.23021 0.23426 0.24216 0.25134 0.26115 0.26525 0.27402 0.28092 0.28827 0.29621 0.29801 0.30193 0.30446 0.31546 0.31862 0.32633 0.33478 0.33742 0.34475 0.36011 0.36919 0.37291 0.37513 0.38580 0.39132 0.40195 0.40370 0.40906 0.41962 0.42053 0.42473 0.43187 0.43310 0.44132 0.45884 0.46807 0.48981 0.49316 0.49558 0.51059 0.53960 0.55887 0.58672 0.59226 0.61151 0.61921 0.63749 0.64318 0.64567 0.66380 0.68795 0.73047 0.75695 0.76191 0.78340 0.78821 0.80417 0.80965 0.82392 0.84200 0.86904 0.88523 0.90508 0.92449 0.94133 0.94336 0.95306 0.97098 0.97975 0.99158 1.02510 1.03364 1.03963 1.04591 1.05135 1.07411 1.07608 1.08269 1.11178 1.11751 1.15564 1.16677 1.17168 1.17888 1.19685 1.24651 1.32701 1.37850 1.38385 1.43094 1.47853 1.48628 1.62037 1.71414 1.79555 22.28427 22.40157 22.48064 22.51612 22.54647 22.58132 22.58474 22.61330 22.63100 22.67141 22.71271 22.78084 31.47036 31.49904 31.52645 41.55783 41.56539 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 O O N N N 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 -0.301226 -0.266387 -0.220248 -0.439024 -0.495749 -0.064199 -0.455531 -0.510495 -0.465247 0.284523 0.481637 -0.464471 -0.320317 -0.328944 -0.352471 0.320348 -0.538090 0.270131 0.239100 0.216474 0.226397 0.249188 0.230067 0.226629 0.245716 0.265606 0.281630 0.210031 0.309825 0.238281 0.248364 0.217104 0.243979 0.217371 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 O O N N N C C C C C C C C C C C C -0.301226 -0.266387 0.025468 -0.173418 -0.214119 0.205932 0.000042 -0.034910 -0.008551 0.284523 0.481637 -0.254440 -0.010492 -0.090663 -0.104107 0.320348 0.140364 0.00000 4.94631895e-02 -2.11291855e+00 5.21424174e-01 2.65281376e+02 -1.54678390e+00 1.43731744e+02 -1.77485760e+00 -2.00145274e+00 9.50180408e+01 -9.5159 -7.6569 -3.9086 -0.0005 0.0004 0.0005 25.4859 32.0570 33.6822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5340 30.3996 33.0547 54.4966 66.9652 79.5484 100.3716 160.5839 188.4113 192.0837 234.1317 257.4128 267.0460 326.3523 349.0902 373.8781 382.0867 414.1379 448.5173 461.6156 522.0425 537.9297 577.1056 624.7777 631.2299 677.6702 696.3707 702.2144 719.0609 729.6280 759.6571 794.7230 815.6663 830.6744 849.6021 885.1528 899.5733 909.1165 927.7347 940.3800 968.8274 983.7222 988.5229 998.7691 1022.7681 1074.6072 1082.0976 1095.3583 1111.1214 1118.0331 1155.6081 1178.2355 1185.4805 1189.7503 1206.7482 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