Gaussian 09 GINC-KIMIK2068 CBGUSER 000261310 EM64L-G09RevD.01 8-Mar-2018 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 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,22,15,16,17,18,8,9,12,13,21,11,19,14,10,20,7,6,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,22.1/rA:46OOOOO1NN1CCC3C3CCC3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s10;s1s8;s2s9;s10;s11;s11;s15;s16;s4s17s18;s3s5s14;s7s14;s3;s22;s4;s8;s8;s9;s9;s12;s12;s13;s13;s15;s16;s17;s18;s1;s2;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22992.inp" -scrdir="/scratch/" chk=000261310.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 000261310 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 22 22 22 23 23 23 24 24 24 12 37 13 38 20 22 19 24 20 8 9 10 21 12 25 26 13 27 28 11 14 15 16 29 30 31 32 20 21 17 33 18 34 19 35 19 36 23 39 40 41 42 43 44 45 46 1.4341 0.9782 1.4317 0.9804 1.3762 1.4636 1.3704 1.4501 1.22 1.4832 1.4929 1.368 1.1585 1.5354 1.1174 1.1249 1.5365 1.1229 1.1129 1.4979 1.3924 1.4103 1.3998 1.1049 1.1079 1.1092 1.1037 1.4605 1.4252 1.3858 1.0924 1.3966 1.0918 1.4148 1.0891 1.402 1.0853 1.5142 1.1037 1.1058 1.0996 1.0994 1.0956 1.0987 1.0932 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 13 20 19 8 8 9 6 6 6 12 12 25 6 6 6 13 13 27 6 6 11 10 10 15 1 1 1 8 8 29 2 2 2 9 9 31 10 10 20 11 11 17 11 11 18 15 15 19 16 16 19 4 4 17 3 3 5 3 3 3 23 23 39 22 22 22 41 41 42 4 4 4 44 44 45 1 2 3 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 37 38 22 24 9 10 10 12 25 26 25 26 26 13 27 28 27 28 28 11 14 14 15 16 16 8 29 30 29 30 30 9 31 32 31 32 32 20 21 21 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 5 14 14 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 110.7418 110.2697 118.0203 118.1356 112.8087 125.2251 121.3677 111.9998 108.4073 110.3218 109.7218 110.7041 105.4508 111.8407 108.1297 111.4466 110.0551 109.8692 105.2765 115.1047 129.05 115.8425 119.6693 119.9815 120.2861 110.4419 110.1802 103.0079 111.1162 112.6581 109.1471 111.1074 102.8826 109.9086 110.4891 112.4944 109.5334 129.4768 117.4191 113.0944 120.18 119.7233 120.094 120.4725 119.9768 119.5456 118.7768 121.8493 119.3586 118.5145 119.9275 121.5433 112.6015 125.6517 121.7439 119.994 109.6124 130.3929 109.5115 108.8683 100.4773 112.8481 113.2418 111.1141 111.2913 111.2215 111.6273 106.9913 107.7186 107.7763 101.6065 110.3142 110.3135 111.0707 110.8742 112.1822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 7 7 21 21 14 14 4 4 -1 -2 180.3234 estimate D2E/DX2|estimate D2E/DX2 178.9518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 37 38 38 38 22 22 20 20 20 24 24 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 14 14 6 6 11 11 10 10 16 16 10 10 15 15 10 10 21 21 11 11 33 33 11 11 34 34 15 15 35 35 16 16 36 36 3 3 3 39 39 39 40 40 40 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 12 12 12 13 13 13 20 20 22 22 22 19 19 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 29 30 9 31 32 5 14 23 39 40 17 18 44 45 46 12 25 26 12 25 26 13 27 28 13 27 28 11 14 11 14 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 16 15 16 20 21 20 21 17 33 17 33 18 34 18 34 3 5 3 5 19 35 19 35 19 36 19 36 4 18 4 18 4 17 4 17 41 42 43 41 42 43 41 42 43 73.3983 -49.7364 -166.0674 -77.7449 164.0144 47.4232 7.4824 -172.2484 78.8367 -44.9732 -161.7385 175.8625 -4.7518 -177.849 64.2854 -60.2092 -84.4325 36.7682 151.771 86.7544 -152.0449 -37.042 -91.1819 30.1483 145.3933 97.2469 -141.4228 -26.1779 177.3001 -2.0627 -12.2207 168.4165 77.7183 -159.693 -36.8576 -42.7209 79.8678 -157.2968 -158.6998 -36.1111 86.7242 69.525 -176.9362 -54.1799 -50.6858 62.8529 -174.3908 -166.164 -52.6252 70.131 94.827 -88.0528 -85.7228 91.3974 -5.3802 175.8399 175.2609 -3.519 179.0206 -0.3847 1.9093 -177.496 -178.885 0.2983 -1.7827 177.4006 -142.8775 37.4287 35.9451 -143.7487 -1.1586 -179.7271 178.2445 -0.324 0.9115 179.5398 -178.2752 0.3531 179.7163 0.3032 -1.6788 178.9081 -179.507 -0.1739 1.8878 -178.779 -70.4116 48.7828 169.1983 51.0288 170.2232 -69.3613 178.3566 -62.449 57.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15128 LenP2D= 46880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.98D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00334 0.00459 0.00548 0.00720 0.00820 0.00893 0.01032 0.01042 0.01271 0.01536 0.01705 0.01881 0.01983 0.02012 0.02028 0.02067 0.02073 0.02084 0.02109 0.02115 0.02137 0.02173 0.02786 0.03004 0.03398 0.04330 0.04637 0.04958 0.05099 0.05175 0.05367 0.05618 0.05650 0.05761 0.05838 0.05853 0.05999 0.06131 0.07956 0.08740 0.08887 0.09325 0.09528 0.09950 0.10620 0.11593 0.11650 0.11840 0.12073 0.13345 0.13768 0.13998 0.14204 0.15548 0.15888 0.15934 0.15981 0.15993 0.15996 0.16003 0.16014 0.16039 0.16048 0.16258 0.19316 0.21537 0.21934 0.22029 0.22374 0.22773 0.22958 0.23580 0.23922 0.24866 0.24947 0.25010 0.25271 0.25450 0.26028 0.26351 0.27185 0.28469 0.28782 0.29772 0.30785 0.30975 0.31355 0.31527 0.32296 0.32450 0.32754 0.32829 0.32888 0.32992 0.33049 0.33169 0.33354 0.33393 0.33745 0.33774 0.33835 0.34150 0.34228 0.34304 0.34415 0.34554 0.34744 0.34913 0.35372 0.36575 0.36963 0.38568 0.39975 0.40630 0.40725 0.41605 0.41749 0.44269 0.44407 0.45275 0.45577 0.46280 0.47462 0.50167 0.50545 0.51584 0.52147 0.58841 0.88341 1.15942 1.21846 RFO step: Lambda=-9.19780661D-08. 1 2 3 0.00227860 0.00000367 0.00000000 0.00000254 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.78418 1.87213 2.75228 1.89794 2.63394 2.82399 2.63633 2.77511 2.40822 2.80929 2.80984 2.61472 2.26510 2.91388 2.08510 2.07999 2.93404 2.08410 2.08343 2.80360 2.69730 2.70136 2.68071 2.09890 2.08294 2.08796 2.10109 2.77533 2.70891 2.64640 2.07379 2.66006 2.06909 2.68642 2.06698 2.68262 2.06642 2.89374 2.08636 2.08167 2.08425 2.08522 2.08991 2.07742 2.09147 2.09074 1.90544 1.88997 2.04200 2.05902 2.02590 2.13613 2.12054 1.92561 1.87931 1.95110 1.94379 1.91078 1.85223 1.91504 1.89209 1.93021 1.92750 1.91249 1.88632 2.04654 2.12254 2.11358 2.08672 2.12520 2.07061 1.97141 1.94029 1.82507 1.90440 1.92592 1.89441 1.96247 1.85927 1.94156 1.90460 1.90051 1.89373 2.13332 2.09447 2.05058 2.10650 2.08006 2.09612 2.11577 2.08393 2.08346 2.09262 2.12047 2.06995 2.08285 2.08508 2.11523 2.01110 2.17410 2.09798 2.11561 1.94761 2.21936 1.93315 1.89799 1.80050 1.94452 1.95534 1.92667 1.93431 1.93333 1.91421 1.90313 1.88770 1.89003 1.83233 1.94028 1.93883 1.91600 1.91730 1.91747 3.14771 3.15994 1.20776 -0.93986 -2.98078 -1.31362 2.88401 0.82333 0.07757 -3.02937 1.48538 -0.65700 -2.70266 3.10267 -0.03495 -3.11344 1.09908 -1.04197 -1.84843 0.27618 2.30406 1.33041 -2.82816 -0.80028 -1.57102 0.53529 2.60039 1.53368 -2.64320 -0.57809 -2.42511 0.68228 0.75572 -2.42007 1.02192 -3.09384 -1.01386 -1.06406 1.10336 -3.09985 -3.10697 -0.93955 1.14043 0.91895 2.97791 -1.24101 -1.16579 0.89317 2.95744 3.04138 -1.18285 0.88142 0.69439 -2.48646 -2.41319 0.68915 0.54438 -2.70514 -2.63272 0.40094 3.10317 -0.00444 -0.00040 -3.10802 -3.10971 0.03958 -0.00702 -3.14091 3.13304 0.02864 0.09681 -3.00759 0.00507 -3.11762 3.11237 -0.01032 0.00959 -3.13892 -3.13971 -0.00504 -3.14029 -0.00248 -0.01705 3.12075 3.13266 -0.00477 -0.00189 -3.13932 -1.15102 0.96385 3.04915 0.96411 3.07897 -1.11891 3.13222 -1.03610 1.04920 -0.00003 -0.00002 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 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-0.00095 -0.00093 -0.00093 -0.00048 -0.00030 -0.00038 -0.00052 -0.00034 -0.00042 -0.00069 -0.00051 -0.00059 -0.00064 -0.00057 -0.00079 -0.00072 0.00013 0.00019 0.00029 0.00036 0.00017 -0.00004 0.00010 -0.00011 -0.00009 -0.00005 -0.00002 0.00003 -0.00044 -0.00060 -0.00051 -0.00067 -0.00006 -0.00017 0.00015 0.00004 -0.00010 -0.00016 -0.00014 -0.00020 -0.00010 -0.00006 0.00001 0.00005 0.00018 0.00013 0.00024 0.00019 0.00000 0.00004 0.00000 0.00006 0.00010 0.00006 -0.00009 -0.00005 -0.00009 2.78406 1.87207 2.75213 1.89801 2.63415 2.82393 2.63629 2.77515 2.40809 2.80920 2.80983 2.61472 2.26512 2.91397 2.08509 2.07995 2.93414 2.08413 2.08337 2.80342 2.69737 2.70138 2.68076 2.09885 2.08300 2.08798 2.10110 2.77533 2.70885 2.64633 2.07382 2.66002 2.06909 2.68643 2.06698 2.68265 2.06640 2.89374 2.08637 2.08167 2.08424 2.08524 2.08990 2.07742 2.09145 2.09074 1.90564 1.88973 2.04191 2.05914 2.02566 2.13621 2.12071 1.92533 1.87947 1.95118 1.94422 1.91033 1.85232 1.91489 1.89209 1.93014 1.92771 1.91246 1.88637 2.04672 2.12221 2.11375 2.08682 2.12520 2.07052 1.97138 1.94034 1.82519 1.90436 1.92570 1.89454 1.96240 1.85943 1.94153 1.90463 1.90048 1.89367 2.13328 2.09451 2.05059 2.10656 2.08003 2.09610 2.11581 2.08392 2.08343 2.09264 2.12043 2.06997 2.08287 2.08503 2.11526 2.01106 2.17419 2.09792 2.11553 1.94748 2.21958 1.93322 1.89803 1.80056 1.94445 1.95530 1.92662 1.93432 1.93336 1.91418 1.90314 1.88771 1.89001 1.83233 1.94028 1.93880 1.91602 1.91729 1.91749 3.14754 3.15998 1.21100 -0.93659 -2.97775 -1.31361 2.88392 0.82323 0.07774 -3.02935 1.48519 -0.65719 -2.70283 3.10293 -0.03474 -3.11393 1.09857 -1.04249 -1.84443 0.28065 2.30878 1.33378 -2.82432 -0.79619 -1.57087 0.53561 2.60073 1.53446 -2.64225 -0.57713 -2.42465 0.68291 0.75553 -2.42010 1.02137 -3.09438 -1.01440 -1.06492 1.10252 -3.10069 -3.10792 -0.94048 1.13950 0.91847 2.97761 -1.24139 -1.16631 0.89283 2.95702 3.04069 -1.18336 0.88083 0.69375 -2.48702 -2.41398 0.68844 0.54451 -2.70495 -2.63243 0.40130 3.10334 -0.00448 -0.00030 -3.10813 -3.10981 0.03954 -0.00704 -3.14088 3.13260 0.02804 0.09630 -3.00826 0.00501 -3.11779 3.11252 -0.01028 0.00949 -3.13908 -3.13985 -0.00524 -3.14039 -0.00254 -0.01705 3.12080 3.13284 -0.00464 -0.00165 -3.13913 -1.15102 0.96389 3.04915 0.96417 3.07908 -1.11885 3.13213 -1.03615 1.04911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.009591 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.378045e-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 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 22 22 22 23 23 23 24 24 24 12 37 13 38 20 22 19 24 20 8 9 10 21 12 25 26 13 27 28 11 14 15 16 29 30 31 32 20 21 17 33 18 34 19 35 19 36 23 39 40 41 42 43 44 45 46 1.4733 0.9907 1.4564 1.0043 1.3938 1.4944 1.3951 1.4685 1.2744 1.4866 1.4869 1.3836 1.1986 1.542 1.1034 1.1007 1.5526 1.1029 1.1025 1.4836 1.4273 1.4295 1.4186 1.1107 1.1022 1.1049 1.1118 1.4686 1.4335 1.4004 1.0974 1.4076 1.0949 1.4216 1.0938 1.4196 1.0935 1.5313 1.1041 1.1016 1.1029 1.1035 1.1059 1.0993 1.1068 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 13 20 19 8 8 9 6 6 6 12 12 25 6 6 6 13 13 27 6 6 11 10 10 15 1 1 1 8 8 29 2 2 2 9 9 31 10 10 20 11 11 17 11 11 18 15 15 19 16 16 19 4 4 17 3 3 5 3 3 3 23 23 39 22 22 22 41 41 42 4 4 4 44 44 45 1 2 3 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 37 38 22 24 9 10 10 12 25 26 25 26 26 13 27 28 27 28 28 11 14 14 15 16 16 8 29 30 29 30 30 9 31 32 31 32 32 20 21 21 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 5 14 14 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 109.1737 108.2871 116.9981 117.9731 116.0753 122.3912 121.4981 110.3295 107.6764 111.7896 111.3709 109.4798 106.1251 109.724 108.4087 110.5928 110.4376 109.5775 108.0779 117.258 121.6129 121.0995 119.5603 121.7653 118.6373 112.9534 111.1705 104.569 109.1139 110.347 108.5419 112.4411 106.5283 111.2434 109.1256 108.891 108.5028 122.2304 120.0041 117.4899 120.6935 119.1787 120.0991 121.2249 119.4002 119.3735 119.8982 121.4939 118.5992 119.3387 119.4664 121.1937 115.2276 124.5668 120.2052 121.2155 111.59 127.1601 110.7613 108.7467 103.1608 111.4125 112.0329 110.3901 110.8276 110.7719 109.6761 109.0415 108.1572 108.2908 104.9848 111.17 111.0868 109.7788 109.8533 109.8631 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 7 21 14 4 -1 180.3506 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 37 38 38 38 22 22 20 20 20 24 24 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 14 14 6 6 11 11 10 10 16 16 10 10 15 15 10 10 21 21 11 11 33 33 11 11 34 34 15 15 35 35 16 16 36 36 3 3 3 39 39 39 40 40 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 12 12 12 13 13 13 20 20 22 22 22 19 19 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 29 30 9 31 32 5 14 23 39 40 17 18 44 45 46 12 25 26 12 25 26 13 27 28 13 27 28 11 14 11 14 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 16 15 16 20 21 20 21 17 33 17 33 18 34 18 34 3 5 3 5 19 35 19 35 19 36 19 36 4 18 4 18 4 17 4 17 41 42 43 41 42 43 41 42 69.1995 -53.8498 -170.7859 -75.2648 165.2417 47.1735 4.4442 -173.5702 85.1059 -37.6436 -154.8509 177.7697 -2.0027 -178.3869 62.9726 -59.7007 -105.9074 15.8242 132.0127 76.2269 -162.0415 -45.8529 -90.0129 30.6697 148.9914 87.8734 -151.4439 -33.1223 -138.9488 39.0916 43.2997 -138.66 58.5519 -177.2642 -58.09 -60.9663 63.2176 -177.6082 -178.0162 -53.8322 65.3419 52.6519 170.6216 -71.1048 -66.7948 51.175 169.4486 174.2581 -67.7721 50.5015 39.7854 -142.4635 -138.2656 39.4856 31.1909 -154.9934 -150.8436 22.9721 177.7986 -0.2546 -0.0229 -178.0762 -178.1735 2.268 -0.4023 -179.9607 179.5102 1.6411 5.5468 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 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3.512742 4.263067 4.256339 4.748727 5.077246 7.113969 7.437411 6.486205 3.547548 4.234389 1.785054 0.000000 2.141556 5.070893 5.585708 8.691634 4.724978 3.440046 6.214076 2.175516 4.394154 4.181584 5.167414 1.110689 5.393854 4.509229 5.098873 6.502745 6.363263 7.549303 7.487054 4.732869 5.354331 6.432122 7.659146 9.909826 2.551661 2.461295 4.078071 5.123021 0.000000 2.050031 5.208137 4.915714 7.107815 4.459921 2.729500 4.702529 2.185069 3.939951 2.949519 3.692399 1.102246 5.144331 3.337455 3.640067 4.973093 4.869373 5.946955 5.900335 4.063454 3.933258 6.090112 7.218008 8.272182 3.108397 2.550395 3.974928 4.377904 1.796439 0.000000 5.346249 2.063407 6.584667 7.697832 4.485674 3.430927 7.677417 4.193162 2.180732 4.294802 4.747970 5.400419 1.104902 5.244073 5.103957 5.441266 6.029153 6.319278 6.581480 5.254191 6.547044 7.128083 7.191560 8.578479 3.739698 4.764874 2.468569 2.562289 6.135145 6.003557 0.000000 5.494690 2.128592 5.148855 6.976299 3.341980 2.818064 6.173351 3.895938 2.182818 3.156090 3.668143 5.218168 1.111849 3.866139 4.477364 4.103397 5.454020 5.151932 5.745919 3.893799 5.078445 5.780566 5.724254 7.690690 3.875595 4.207743 3.097029 2.450155 6.049418 5.539367 1.799094 0.000000 2.633650 5.313188 6.285630 4.547262 5.486161 2.686558 5.239224 3.510058 2.959349 2.716848 2.185722 3.196699 4.447460 3.973986 1.097403 3.441723 2.169533 3.930965 3.439707 5.159290 4.521802 7.597393 8.273544 5.861445 4.131735 4.361403 3.152999 2.564822 4.265179 2.977988 5.017572 4.685868 0.000000 6.312781 5.615144 4.488881 4.649060 4.593588 3.978368 3.211809 5.244350 4.475632 2.754660 2.176271 5.897381 4.784503 2.848001 3.442882 1.094917 3.919411 2.166165 3.431372 3.870546 2.745227 5.716410 5.703699 4.955208 6.013010 5.332838 5.511921 4.089847 6.874497 5.423048 5.592147 4.014462 4.347279 0.000000 4.878650 7.413516 8.194540 2.557700 7.658255 5.013792 6.320659 6.017093 4.951678 4.696316 3.459962 5.647220 6.262539 5.841782 2.181278 3.917809 1.093798 3.443178 2.169320 7.194748 5.965014 9.588744 10.079829 4.023163 6.597113 6.827580 5.191924 4.103508 6.664042 5.272660 6.606706 6.271003 2.522242 5.012694 0.000000 7.520217 7.609020 6.884158 2.785656 7.017708 5.790903 4.760352 7.147768 5.967777 4.700008 3.446037 7.496859 6.487078 5.119193 3.927301 2.166002 3.461070 1.093502 2.195211 6.306773 4.741041 8.147979 8.072980 2.591234 7.891310 7.461264 6.870939 5.185929 8.553550 6.937778 7.036564 5.766806 5.024341 2.482612 4.353023 0.000000 0.990687 4.913621 7.059755 7.847726 5.702668 3.376737 7.300148 2.776359 3.535546 4.439326 4.970860 2.027536 4.790911 5.396446 4.413852 6.384885 5.485568 7.181121 6.795415 5.894130 6.375515 7.998220 8.965750 9.203794 2.670348 3.739413 2.769709 4.038925 2.375728 2.879931 5.184648 5.635875 3.373136 7.013030 5.531909 8.259064 0.000000 5.067673 1.004344 4.129822 8.588940 1.817012 2.663629 6.177416 2.786048 2.803995 3.378889 4.600532 4.327582 2.011939 3.584720 5.431642 5.367094 6.707954 6.660664 7.244668 2.923580 4.990407 4.445553 4.775946 9.419358 2.567901 2.659132 3.311461 3.734105 4.808060 4.837630 2.887219 2.316879 5.300448 5.177551 7.478913 7.366234 5.092886 0.000000 7.245749 4.888321 2.124297 10.523927 2.415298 5.199002 5.477779 4.836583 6.193409 5.076947 6.433496 5.901846 5.782230 4.024908 7.583149 6.847729 8.853935 8.238065 9.146910 2.596016 4.691304 1.104054 2.190491 11.114033 5.183827 3.816826 6.776954 6.980549 5.968161 5.924678 6.748476 5.620378 7.591473 6.241698 9.755733 8.714736 7.543847 3.919236 0.000000 8.159721 6.463559 2.048482 10.729641 3.730311 6.211016 4.913782 5.959592 7.379762 5.729605 6.910470 6.767982 7.146281 4.401982 8.118938 7.103758 9.277339 8.408179 9.410150 3.280130 4.501632 1.101570 2.196344 11.175877 6.538675 4.934601 8.053661 8.021000 6.846239 6.508657 8.176226 6.831442 8.253041 6.398648 10.214139 8.752988 8.622271 5.463174 1.811039 0.000000 8.226512 4.880319 2.803429 9.872851 2.884989 5.535784 5.548977 5.821781 6.180246 5.150981 6.183472 7.116735 5.403124 4.230306 7.532099 6.146424 8.610842 7.429006 8.569818 3.052275 4.810970 2.182284 1.102936 10.207007 6.149566 5.091134 7.028766 6.716931 7.518568 7.089540 6.261461 4.807037 7.845371 5.287968 9.630837 7.660757 8.564937 4.032129 2.514685 3.109776 0.000000 9.007603 6.424386 2.717825 10.028834 4.019583 6.452266 4.946738 6.752757 7.322649 5.744959 6.621220 7.820835 6.798707 4.542720 8.016713 6.366746 8.987674 7.552392 8.787939 3.613678 4.577305 2.181971 1.103453 10.209417 7.300344 5.950535 8.225249 7.740619 8.211914 7.553004 7.735226 6.128876 8.437850 5.405622 10.038485 7.637609 9.496687 5.512825 3.105899 2.547503 1.796719 0.000000 9.445104 6.327671 3.443296 11.407899 4.143035 6.983330 6.382879 7.011117 7.769324 6.599116 7.700340 8.190304 7.042987 5.484263 9.039910 7.671504 10.144804 8.947596 10.108201 4.208286 5.841356 2.169881 1.105931 11.702398 7.343188 6.108588 8.541146 8.379346 8.406109 8.122504 7.903333 6.541729 9.300795 6.786102 11.158518 9.135954 9.781643 5.442422 2.554832 2.536836 1.788791 1.790719 0.000000 9.185758 10.451518 10.328838 2.049371 10.329165 8.419366 7.780524 9.709276 8.330368 7.595145 6.119933 9.652253 9.146538 8.318570 5.708478 5.362200 4.426684 3.962555 3.325043 9.660221 7.917090 11.682610 11.726566 1.099324 10.381639 10.279745 8.928484 7.323087 10.711207 9.087219 9.432350 8.657191 6.595257 6.050257 4.478443 3.685454 9.885782 10.414829 12.186892 12.244982 11.304327 11.302441 12.801208 0.000000 8.790523 9.218287 9.221151 2.134336 9.123721 7.491934 7.031936 8.889348 7.329038 6.634776 5.221653 9.106693 7.908928 7.316100 5.150491 4.243363 4.118293 2.890263 2.791238 8.534622 7.034453 10.479544 10.361540 1.106757 9.515957 9.392606 8.067152 6.337042 10.199907 8.621041 8.190989 7.283475 6.161389 4.765676 4.542923 2.386636 9.451925 9.174555 10.988384 11.121114 9.862121 9.943136 11.406815 1.804675 0.000000 8.684921 9.725795 8.886208 2.133010 9.178480 7.609978 6.188523 8.875625 7.781452 6.574845 5.177881 8.887649 8.543359 7.053242 5.105559 4.208292 4.079949 2.870140 2.766861 8.378039 6.458985 10.235441 10.274107 1.106372 9.662428 9.286245 8.518500 6.893555 9.924659 8.212213 9.014257 7.951736 6.104362 4.735373 4.498942 2.389334 9.476934 9.530173 10.833604 10.723125 9.954237 9.770156 11.346075 1.805184 1.811372 0.000000 0.2978631 0.1521870 0.1242666 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15204 LenP2D= 46994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1144.66039299227 -1144.62639861257 0.033994379695 -1144.92193582181 -0.295537209236 -1145.00231717629 -0.080381354477 -1145.08115749774 -0.078840321452 -1145.08727797359 -0.006120475848 -1145.08834111982 -0.001063146235 -1145.08845218004 -0.000111060215 -1145.08846889595 -0.000016715914 -1145.08842420472 0.000044691228 -1145.08842617446 -0.000001969740 -1145.08842428734 0.000001887118 -1145.08842804074 -0.000003753401 -1145.08842815557 -0.000000114821 -1145.08842816417 -0.000000008602 -1145.08842816457 -0.000000000406 -1145.08842816465 -0.000000000073 -1145.08842816473 -0.000000000080 -1145.08842816 18 1.140803262435e+03 -6.924331678206e+03 2.513962486990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52624510e-01 -1.27712440e+00 -8.54252237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013974970 -0.017020201 0.018167415 0.016450740 -0.017879975 -0.014664872 -0.015566438 0.011387296 0.010618907 -0.012215174 0.002852098 0.004421187 0.046814986 -0.036511822 -0.030318521 0.002602631 -0.014739355 0.000773400 -0.034579146 0.081629210 -0.000431216 0.012995508 0.007308942 -0.016812157 -0.011472757 -0.004419014 0.009485548 -0.006752579 -0.007581975 -0.006538168 0.009696462 0.000277898 0.002201592 0.004638749 0.008421212 0.000266740 -0.013961574 -0.003121424 0.007608987 0.001127461 0.005736863 -0.001190414 0.006664642 -0.002380937 0.005710797 0.005590536 -0.003102606 -0.004167645 -0.001450785 0.001335604 -0.000856517 -0.004438810 0.002998608 -0.003858933 0.000994988 -0.003372891 0.012508669 -0.024485345 0.025314209 0.020309741 0.026886298 -0.071749705 0.002966862 0.000578876 0.002227602 0.010588360 0.003308589 0.004140574 -0.008959887 -0.008545026 0.001254257 0.011275731 -0.002949181 0.003067769 0.008315899 -0.011266921 -0.006285491 0.010770404 -0.001595144 0.009518657 -0.007734747 0.005579188 0.001359402 -0.005196321 0.003515570 0.004664572 -0.002674670 0.003812290 0.003015399 -0.006592970 -0.000976829 0.006039999 0.003528057 -0.004330924 0.003084533 0.003255753 0.001232269 -0.000468323 0.001680739 0.001975771 0.000167072 -0.001850209 -0.002636977 0.000489104 0.001242561 -0.002675222 0.001205362 -0.004906786 0.003670559 -0.007764457 -0.004957271 0.005216057 0.004234265 -0.004122610 0.002710013 0.000945561 0.000426662 0.007217136 -0.000576877 -0.001948968 0.000705377 -0.002908349 -0.001308265 -0.002394415 0.002668502 0.002497820 0.005969221 0.001445715 0.002561872 -0.003375106 0.001707627 -0.007347499 -0.001606387 -0.004050993 -0.008410729 0.001295793 0.005436483 -0.006334326 0.081629210 0.013692031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.13035017736 -1145.13033988722 0.000010290140 -1145.13033889790 0.000000989323 -1145.13057014557 -0.000231247667 -1145.13057171670 -0.000001571128 -1145.13057015082 0.000001565876 -1145.13057275807 -0.000002607250 -1145.13057279912 -0.000000041046 -1145.13057280008 -0.000000000960 -1145.13057280053 -0.000000000451 -1145.13057280051 0.000000000015 -1145.13057280057 -0.000000000060 -1145.13057280 12 1.139618218561e+03 -6.916809709296e+03 2.510915796236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810304 -18.802680 -18.776239 -18.761202 -18.735808 -14.052846 -13.990351 -10.034342 -9.984136 -9.983893 -9.962854 -9.959645 -9.955331 -9.943334 -9.943286 -9.941320 -9.939445 -9.931086 -9.928020 -9.925509 -9.921832 -9.920830 -9.917076 -9.892494 -1.005490 -0.986333 -0.942137 -0.927370 -0.910761 -0.888196 -0.814193 -0.794117 -0.748469 -0.714439 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1.921612 2.476806 2.025328 1.956532 2.394930 2.028111 2.414215 2.717687 2.250891 2.291725 2.329931 2.246944 2.205407 2.196197 2.115512 2.609656 2.348016 2.562312 2.453220 2.696677 2.539367 2.678628 2.593707 2.523018 2.944279 2.775359 2.676384 2.831321 3.187238 3.343252 2.785856 3.179274 2.874357 2.703139 2.974322 3.021996 2.820062 2.729184 2.948145 2.935980 2.829002 2.948043 3.109564 2.694216 2.533908 2.781915 2.812338 2.931920 2.713847 2.745547 2.638329 2.687016 2.682981 2.863756 2.744529 2.819299 2.729124 2.999641 2.894680 2.815875 2.983668 2.859635 3.052498 2.721064 2.934190 2.959101 2.940048 2.838354 3.056346 3.239285 3.507593 3.026430 3.868806 3.292810 4.704415 5.040861 4.962421 5.373256 5.449382 57.410479 57.408281 57.408254 57.406329 57.395171 57.403658 57.404210 57.406785 57.387470 57.390979 57.384286 57.387081 57.412863 57.398672 57.396355 57.391617 57.382173 80.059377 80.070509 105.852159 105.848918 105.848091 105.841542 105.838822 1.139618218561D+03 PT19656.200S Thu Mar 8 20:53:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.430512 -0.429053 -0.250877 -0.255407 -0.271553 -0.129899 -0.015545 -0.487586 -0.388486 0.172611 0.260873 -0.325012 -0.331804 0.020005 -0.318819 -0.361966 -0.359827 -0.378355 0.333509 0.175988 -0.261972 -0.255017 -0.688122 -0.540320 0.218447 0.310788 0.275851 0.246219 0.214841 0.237187 0.221271 0.224598 0.257593 0.253787 0.261226 0.249958 0.342701 0.348194 0.221093 0.221083 0.247383 0.243773 0.221007 0.247644 0.221936 0.230568 0.00000 -14.05285 -13.99035 -10.03434 -9.98414 -9.98389 -9.96285 -9.95965 -9.95533 -9.94333 -9.94329 -9.94132 -9.93944 -9.93109 -9.92802 -9.92551 -9.92183 -9.92083 -9.91708 -9.89249 -1.00549 -0.98633 -0.94214 -0.92737 -0.91076 -0.88820 -0.81419 -0.79412 -0.74847 -0.71444 -0.70459 -0.69718 -0.69026 -0.66840 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85950 0.94664 0.90966 1.10447 0.99453 1.33371 0.40338 0.22551 0.52906 1.13231 0.85953 0.94024 0.90781 0.99221 1.17460 1.28308 0.27329 0.41319 0.49057 1.13240 0.85926 0.95113 0.90538 1.04043 1.14448 1.22893 0.23580 0.32683 0.43801 1.13233 0.85935 0.94661 0.90041 1.03822 1.13560 1.25447 0.24464 0.31451 0.42976 1.13243 0.85929 0.95802 0.87681 1.22563 1.11612 1.06227 0.41482 0.32826 0.35656 1.15918 0.83107 0.81302 0.75655 1.07881 0.96265 1.02413 0.23614 0.05788 0.24257 1.16041 0.82966 0.94868 0.76195 0.83655 0.98531 0.89134 0.21751 0.18583 0.22495 1.17431 0.81415 0.73547 0.64842 0.86384 0.93500 0.84428 0.13148 0.23291 0.07252 1.17434 0.81413 0.73787 0.63582 0.92748 0.87780 0.82641 0.15964 0.16182 0.07691 1.17445 0.81382 0.76563 0.37623 0.92643 0.84950 0.76149 -0.07609 -0.11258 0.19373 1.17429 0.81387 0.74560 0.47521 0.88910 0.89599 0.83950 -0.12107 -0.09280 0.07596 1.17443 0.81421 0.74354 0.61779 0.81450 0.85872 0.90390 0.11692 0.17583 0.11096 1.17443 0.81423 0.74301 0.60127 0.72682 0.96042 0.89134 0.05660 0.21910 0.12770 1.17413 0.81403 0.72862 0.46486 0.88432 0.86886 0.91848 -0.03979 0.00705 0.21573 1.17440 0.81393 0.75273 0.58015 0.91959 0.89119 0.79607 0.01164 0.21039 0.21029 1.17440 0.81391 0.75401 0.57962 0.93286 0.87829 0.79166 0.11758 0.14765 0.19354 1.17434 0.81407 0.74863 0.55787 0.93799 0.87525 0.81771 0.11354 0.13388 0.20079 1.17430 0.81411 0.74549 0.53995 0.91287 0.89452 0.83433 0.02623 0.17601 0.23682 1.17450 0.81400 0.77986 0.32574 0.76716 0.91648 0.83482 -0.02504 -0.02300 0.10356 1.17457 0.81376 0.79374 0.27558 0.88793 0.78627 0.78147 0.08565 0.06860 0.14132 1.17458 0.81356 0.77863 0.35671 0.80446 0.90184 0.82093 0.21682 0.17040 0.20093 1.17445 0.81418 0.75142 0.60697 0.68991 0.97491 0.90761 0.07979 0.14898 0.10915 1.17423 0.81439 0.72798 0.67512 0.92666 0.92265 0.86873 0.21770 0.20960 0.13132 1.17435 0.81431 0.74905 0.69098 0.93451 0.78436 0.91629 0.20939 0.10264 0.16188 0.51049 0.22995 0.50997 0.22594 0.51556 0.26455 0.51198 0.24054 0.51305 0.27592 0.51421 0.24734 0.51514 0.26889 0.51375 0.29639 0.50902 0.18953 0.51360 0.22425 0.51072 0.23066 0.51467 0.23826 0.48947 0.17054 0.46084 0.15081 0.51048 0.25895 0.51554 0.25640 0.50880 0.24624 0.50811 0.25776 0.50712 0.27541 0.51247 0.23742 0.51152 0.26429 0.51091 0.25716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.438827 -0.466835 -0.262658 -0.255895 -0.330192 -0.162007 -0.042182 -0.452394 -0.392205 0.327396 0.304351 -0.330816 -0.314912 -0.036296 -0.360384 -0.383529 -0.374059 -0.354617 0.331928 0.191119 -0.238865 -0.257356 -0.668370 -0.537773 0.259556 0.264093 0.219893 0.247476 0.211037 0.238442 0.215971 0.189862 0.301451 0.262155 0.258614 0.247072 0.339986 0.388351 0.230571 0.228059 0.244963 0.234137 0.217469 0.250104 0.224187 0.231927 0.00000 -6.49913721e-01 -7.14935610e-01 -8.64439731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6519 -1.8172 -2.1972 3.2952 -118.6646 -139.2234 -148.7606 -3.4309 16.2961 -20.4825 16.8849 -3.6739 -13.2111 -3.4309 16.2961 -20.4825 -31.1394 -33.6221 -70.4251 -18.7544 144.4443 -28.3328 2.4407 9.0043 -30.7211 -26.0090 -6259.2610 -3064.6381 -1466.5149 -116.7254 277.2061 27.2299 -134.2999 119.9349 84.3644 -1566.7691 -1471.1186 -844.6384 -145.4197 139.9374 6.9248 0 -1145.1305728 4.421E-9 1.799E-5 12.5535397,-2.7314369,-9.8221028,-2.550827,12.1157803,-15.2282104 C01 [X(C17H22N2O5)] -0.6499137 -0.7149356 -0.8644397 @ 0.000035927 0.000009453 -0.000072585 -0.000014462 0.000011048 0.000019217 0.000029639 0.000040816 0.000023309 0.000016102 -0.000000721 0.000010146 -0.000003183 0.000027926 0.000024012 0.000023779 -0.000017442 0.000031470 -0.000008127 0.000015077 0.000004818 -0.000048070 0.000004270 -0.000023009 -0.000008887 0.000004657 0.000017478 -0.000053627 0.000017713 -0.000019568 0.000019615 -0.000013223 0.000016451 -0.000011581 -0.000019698 0.000033522 0.000043773 -0.000009019 -0.000006505 0.000029002 -0.000012495 -0.000013992 -0.000028411 0.000013598 0.000002850 -0.000010309 0.000005516 -0.000006281 0.000016138 0.000009353 -0.000006777 0.000020156 -0.000002720 -0.000001716 -0.000015878 -0.000003763 0.000001755 -0.000030146 -0.000065101 -0.000047486 0.000017851 -0.000023944 -0.000003496 -0.000019851 -0.000002650 -0.000000445 0.000007364 -0.000010080 -0.000000861 -0.000013283 0.000005258 -0.000009095 0.000014788 0.000007562 -0.000013565 0.000020274 -0.000010604 0.000012099 -0.000007460 -0.000005557 0.000010634 0.000004658 0.000004139 -0.000014362 -0.000003021 -0.000005476 -0.000023138 0.000005696 0.000010419 0.000004659 -0.000003495 0.000001305 -0.000006647 -0.000006893 0.000005276 0.000009788 0.000008189 -0.000005103 0.000001349 -0.000001646 0.000000665 0.000000923 0.000003698 -0.000001057 0.000004948 0.000008834 -0.000001752 0.000007848 -0.000010767 0.000009753 0.000040913 -0.000034227 -0.000002187 -0.000011945 0.000005887 0.000003296 -0.000003125 0.000009296 0.000000835 -0.000005755 -0.000000909 0.000000753 -0.000001669 -0.000001364 0.000003922 -0.000003045 -0.000003471 -0.000001065 0.000001356 0.000000131 0.000000923 0.000002636 -0.000000170 0.000000737 0.000007169 -0.000001558 -0.000000609 0.000005718 312.19229999999976 AuxInfo=1/0/N:23,24,22,15,16,17,18,8,9,12,13,21,11,19,14,10,20,7,6,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,22.1/rA:46OOOOO1NN1CCC3C3CCC3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s10;s1s8;s2s9;s10;s11;s11;s15;s16;s4s17s18;s3s5s14;s7s14;s3;s22;s4;s8;s8;s9;s9;s12;s12;s13;s13;s15;s16;s17;s18;s1;s2;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000261310 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,22,15,16,17,18,8,9,12,13,21,11,19,14,10,20,7,6,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,22.1/rA:46OOOOO1NN1CCC3C3CCC3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s10;s1s8;s2s9;s10;s11;s11;s15;s16;s4s17s18;s3s5s14;s7s14;s3;s22;s4;s8;s8;s9;s9;s12;s12;s13;s13;s15;s16;s17;s18;s1;s2;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17605.inp" -scrdir="/scratch/" chk=000261310-Freq.chk nprocshared=4 mem=3GB #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 000261310 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000054 0.109090 0.025497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.1451367666 284 664 284 89 89 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,22,15,16,17,18,8,9,12,13,21,11,19,14,10,20,7,6,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,22.1/rA:46OOOOO1NN1CCC3C3CCC3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s10;s1s8;s2s9;s10;s11;s11;s15;s16;s4s17s18;s3s5s14;s7s14;s3;s22;s4;s8;s8;s9;s9;s12;s12;s13;s13;s15;s16;s17;s18;s1;s2;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.037885 0.000000 6.514233 5.112081 0.000000 7.146070 8.618044 8.741383 0.000000 5.411548 2.813679 2.325485 8.562110 0.000000 2.956885 2.880862 4.350363 6.451497 2.938261 0.000000 6.432672 6.935309 3.365163 6.410457 4.808113 4.843964 0.000000 2.514012 3.085678 4.384045 7.706800 2.951727 1.486613 5.379931 0.000000 3.413321 2.501661 5.555601 6.397878 3.802681 1.486903 6.068470 2.522719 0.000000 3.788592 3.821844 3.713464 5.712481 3.005956 1.383649 3.567206 2.515613 2.505031 0.000000 4.243217 4.863272 4.863149 4.230597 4.393700 2.448655 3.718218 3.740186 2.996426 1.483603 0.000000 1.473323 4.562200 5.239365 7.625716 4.305553 2.486049 5.561525 1.541961 3.477549 3.207568 4.096105 0.000000 4.802502 1.456441 5.503287 7.349906 3.450732 2.485918 6.642291 3.319443 1.552627 3.297534 3.951747 4.629536 0.000000 4.724390 4.322467 2.367722 6.574552 2.458050 2.454028 2.632012 3.042884 3.722839 1.427348 2.534957 3.763653 4.161786 0.000000 3.673197 5.509583 6.091605 3.673966 5.482455 2.945368 4.721648 4.066129 3.202993 2.517358 1.429496 4.004291 4.501535 3.724250 0.000000 5.657043 5.681189 5.108557 3.749600 4.995697 3.677410 3.537261 5.005447 4.082127 2.535607 1.418570 5.459495 4.700982 3.078970 2.449395 0.000000 4.774398 6.725558 7.244990 2.378604 6.778268 4.315727 5.408188 5.456724 4.361257 3.807121 2.459335 5.293122 5.576360 4.905769 1.400415 2.824494 0.000000 6.441017 6.871325 6.445914 2.491736 6.396482 4.854453 4.418966 6.199635 5.049256 3.828330 2.462542 6.478303 5.741802 4.443693 2.833863 1.407642 2.463069 0.000000 6.068668 7.329091 7.401033 1.395085 7.171956 5.109150 5.280815 6.385993 5.163403 4.321674 2.838710 6.405938 6.121871 5.200035 2.442698 2.440257 1.421592 1.419582 0.000000 5.398675 3.859574 1.393822 7.945503 1.274375 3.007782 3.557503 3.182662 4.167559 2.535786 3.843939 4.232748 4.159456 1.468643 5.030656 4.322962 6.268862 5.722745 6.563149 0.000000 5.572875 5.741862 2.646237 6.347864 3.690397 3.716800 1.198640 4.278405 4.964141 2.477615 2.953302 4.653139 5.492324 1.433494 4.091518 3.060836 5.015884 4.225115 5.073721 2.481006 0.000000 7.579905 5.441716 1.494392 10.125368 2.744926 5.397005 4.760755 5.256668 6.461110 4.985865 6.207796 6.249259 6.116414 3.751996 7.450260 6.425870 8.634739 7.772376 8.780284 2.463142 4.126922 0.000000 8.568730 5.698265 2.490065 10.315887 3.337127 6.048577 5.349180 6.190776 6.885165 5.562254 6.622900 7.348082 6.270059 4.427604 7.974858 6.579492 9.060241 7.860825 9.014436 3.227658 4.769730 1.531300 0.000000 8.484578 9.501003 9.261893 1.468526 9.280399 7.490235 6.794660 8.806433 7.459810 6.605295 5.145893 8.840459 8.227771 7.283234 4.895179 4.298812 3.728838 2.892487 2.454540 8.603010 6.892128 10.601322 10.628531 0.000000 2.808319 2.582078 5.115357 8.372043 3.308484 2.103237 6.427264 1.103386 2.512753 3.372754 4.526175 2.198882 3.055041 3.977269 4.759534 5.779277 6.109148 6.943440 7.082442 3.889389 5.294038 5.771576 6.620919 9.500499 0.000000 3.449552 3.262346 3.524875 8.327676 2.265026 2.153210 5.050490 1.100685 3.339409 2.774323 4.189669 2.172811 3.797196 2.749731 4.776274 5.297230 6.174262 6.596111 6.966737 2.480691 3.957409 4.280673 5.336359 9.326747 1.761698 0.000000 2.919046 2.828844 6.316503 6.959288 4.476786 2.112551 6.886050 2.582167 1.102856 3.346556 3.829107 3.282030 2.196084 4.549451 3.701384 5.027405 4.810463 5.900303 5.807278 4.935847 5.791677 7.168913 7.708451 8.133876 2.247485 3.563634 0.000000 3.801179 3.437210 6.091691 5.421193 4.578975 2.139992 6.075377 3.406157 1.102503 2.676758 2.573011 4.105396 2.184796 4.035233 2.574622 3.523390 3.512743 4.263066 4.256339 4.748727 5.077246 7.113969 7.437410 6.486205 3.547548 4.234390 1.785054 0.000000 2.141556 5.070893 5.585708 8.691634 4.724979 3.440046 6.214077 2.175516 4.394154 4.181585 5.167413 1.110689 5.393854 4.509229 5.098873 6.502745 6.363263 7.549303 7.487054 4.732869 5.354331 6.432122 7.659146 9.909826 2.551661 2.461295 4.078071 5.123021 0.000000 2.050032 5.208136 4.915713 7.107815 4.459921 2.729500 4.702529 2.185068 3.939952 2.949519 3.692399 1.102246 5.144331 3.337455 3.640067 4.973093 4.869373 5.946955 5.900335 4.063453 3.933258 6.090112 7.218008 8.272183 3.108396 2.550394 3.974929 4.377904 1.796439 0.000000 5.346249 2.063408 6.584667 7.697832 4.485675 3.430927 7.677418 4.193163 2.180732 4.294803 4.747970 5.400419 1.104903 5.244073 5.103956 5.441266 6.029154 6.319277 6.581480 5.254191 6.547044 7.128083 7.191561 8.578479 3.739698 4.764875 2.468569 2.562289 6.135145 6.003557 0.000000 5.494690 2.128592 5.148855 6.976299 3.341981 2.818064 6.173351 3.895938 2.182818 3.156090 3.668143 5.218168 1.111849 3.866139 4.477363 4.103398 5.454020 5.151931 5.745919 3.893799 5.078444 5.780566 5.724254 7.690690 3.875594 4.207744 3.097029 2.450154 6.049418 5.539366 1.799094 0.000000 2.633650 5.313188 6.285629 4.547261 5.486161 2.686558 5.239224 3.510058 2.959349 2.716848 2.185721 3.196699 4.447461 3.973986 1.097402 3.441723 2.169533 3.930964 3.439707 5.159290 4.521802 7.597393 8.273544 5.861445 4.131735 4.361403 3.152999 2.564823 4.265179 2.977988 5.017572 4.685868 0.000000 6.312781 5.615144 4.488880 4.649060 4.593588 3.978368 3.211809 5.244350 4.475632 2.754659 2.176272 5.897382 4.784504 2.848001 3.442883 1.094918 3.919411 2.166165 3.431372 3.870546 2.745227 5.716410 5.703699 4.955209 6.013010 5.332838 5.511921 4.089847 6.874497 5.423048 5.592147 4.014462 4.347279 0.000000 4.878651 7.413516 8.194540 2.557700 7.658255 5.013791 6.320659 6.017093 4.951678 4.696315 3.459962 5.647220 6.262540 5.841783 2.181278 3.917808 1.093797 3.443178 2.169320 7.194748 5.965014 9.588744 10.079828 4.023163 6.597113 6.827580 5.191924 4.103508 6.664042 5.272660 6.606706 6.271003 2.522242 5.012695 0.000000 7.520217 7.609021 6.884158 2.785655 7.017709 5.790903 4.760352 7.147768 5.967778 4.700008 3.446038 7.496859 6.487079 5.119193 3.927301 2.166003 3.461070 1.093503 2.195211 6.306773 4.741041 8.147979 8.072980 2.591234 7.891309 7.461264 6.870939 5.185930 8.553550 6.937778 7.036565 5.766807 5.024341 2.482613 4.353023 0.000000 0.990687 4.913620 7.059754 7.847725 5.702668 3.376737 7.300148 2.776359 3.535546 4.439326 4.970860 2.027535 4.790911 5.396446 4.413852 6.384885 5.485568 7.181121 6.795415 5.894129 6.375515 7.998220 8.965749 9.203794 2.670347 3.739413 2.769709 4.038925 2.375728 2.879931 5.184648 5.635874 3.373136 7.013030 5.531909 8.259065 0.000000 5.067673 1.004343 4.129822 8.588940 1.817013 2.663629 6.177416 2.786048 2.803995 3.378889 4.600532 4.327582 2.011939 3.584721 5.431642 5.367094 6.707954 6.660664 7.244668 2.923580 4.990407 4.445553 4.775946 9.419358 2.567900 2.659132 3.311460 3.734105 4.808060 4.837630 2.887219 2.316878 5.300448 5.177551 7.478913 7.366234 5.092886 0.000000 7.245750 4.888320 2.124297 10.523927 2.415297 5.199002 5.477779 4.836582 6.193409 5.076947 6.433496 5.901846 5.782230 4.024907 7.583149 6.847729 8.853935 8.238065 9.146910 2.596016 4.691304 1.104054 2.190492 11.114033 5.183827 3.816826 6.776954 6.980549 5.968160 5.924678 6.748477 5.620379 7.591473 6.241698 9.755733 8.714737 7.543847 3.919236 0.000000 8.159721 6.463559 2.048483 10.729640 3.730311 6.211016 4.913782 5.959591 7.379762 5.729605 6.910470 6.767983 7.146281 4.401982 8.118938 7.103758 9.277339 8.408179 9.410150 3.280130 4.501632 1.101570 2.196344 11.175877 6.538675 4.934601 8.053662 8.021000 6.846239 6.508656 8.176226 6.831442 8.253041 6.398647 10.214139 8.752988 8.622271 5.463175 1.811039 0.000000 8.226512 4.880319 2.803430 9.872850 2.884988 5.535784 5.548977 5.821780 6.180246 5.150981 6.183472 7.116735 5.403124 4.230305 7.532099 6.146424 8.610842 7.429006 8.569818 3.052275 4.810970 2.182283 1.102936 10.207007 6.149565 5.091134 7.028766 6.716931 7.518568 7.089540 6.261461 4.807037 7.845371 5.287968 9.630837 7.660757 8.564937 4.032130 2.514685 3.109775 0.000000 9.007603 6.424385 2.717825 10.028834 4.019582 6.452265 4.946737 6.752756 7.322649 5.744959 6.621219 7.820835 6.798706 4.542719 8.016712 6.366745 8.987674 7.552391 8.787938 3.613677 4.577305 2.181971 1.103452 10.209417 7.300343 5.950534 8.225249 7.740618 8.211914 7.553003 7.735226 6.128876 8.437849 5.405621 10.038485 7.637609 9.496687 5.512825 3.105899 2.547503 1.796719 0.000000 9.445103 6.327670 3.443297 11.407898 4.143034 6.983330 6.382879 7.011116 7.769323 6.599116 7.700340 8.190304 7.042987 5.484262 9.039910 7.671504 10.144804 8.947596 10.108200 4.208286 5.841356 2.169880 1.105931 11.702398 7.343188 6.108588 8.541146 8.379346 8.406108 8.122503 7.903333 6.541729 9.300794 6.786102 11.158518 9.135955 9.781642 5.442422 2.554831 2.536835 1.788790 1.790719 0.000000 9.185758 10.451519 10.328838 2.049372 10.329165 8.419366 7.780525 9.709276 8.330369 7.595145 6.119933 9.652253 9.146539 8.318571 5.708479 5.362201 4.426684 3.962556 3.325044 9.660221 7.917090 11.682611 11.726566 1.099324 10.381639 10.279745 8.928484 7.323088 10.711208 9.087220 9.432350 8.657192 6.595257 6.050258 4.478443 3.685454 9.885783 10.414829 12.186892 12.244982 11.304327 11.302441 12.801208 0.000000 8.790523 9.218287 9.221151 2.134336 9.123722 7.491934 7.031936 8.889348 7.329038 6.634776 5.221653 9.106693 7.908929 7.316100 5.150492 4.243363 4.118293 2.890264 2.791238 8.534622 7.034453 10.479544 10.361540 1.106756 9.515956 9.392606 8.067152 6.337042 10.199908 8.621042 8.190990 7.283475 6.161389 4.765676 4.542922 2.386636 9.451925 9.174556 10.988385 11.121114 9.862121 9.943136 11.406815 1.804675 0.000000 8.684922 9.725795 8.886208 2.133010 9.178480 7.609978 6.188524 8.875625 7.781453 6.574845 5.177881 8.887649 8.543360 7.053243 5.105560 4.208293 4.079949 2.870141 2.766861 8.378039 6.458985 10.235441 10.274107 1.106373 9.662427 9.286246 8.518501 6.893555 9.924659 8.212214 9.014257 7.951736 6.104362 4.735374 4.498942 2.389334 9.476934 9.530173 10.833604 10.723126 9.954237 9.770156 11.346075 1.805183 1.811372 0.000000 C17H22N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,22,15,16,17,18,8,9,12,13,21,11,19,14,10,20,7,6,1,2,5,4,3/E:(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,22.1/rA:46OOOOO1NN1CCC3C3CCC3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s10;s1s8;s2s9;s10;s11;s11;s15;s16;s4s17s18;s3s5s14;s7s14;s3;s22;s4;s8;s8;s9;s9;s12;s12;s13;s13;s15;s16;s17;s18;s1;s2;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2978631 0.1521870 0.1242666 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= 17766 NPrTT= 90670 LenC2= 15204 LenP2D= 46994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1144.73101386520 -1144.75742889738 -0.026415032183 -1144.77932374122 -0.021894843840 -1144.73701855091 0.042305190309 -1145.01933921514 -0.282320664234 -1144.97774216765 0.041597047494 -1145.09048733534 -0.112745167693 -1145.12860978123 -0.038122445888 -1145.13031757598 -0.001707794748 -1145.13043388061 -0.000116304628 -1145.13045954828 -0.000025667672 -1145.13046333296 -0.000003784680 -1145.13052177082 -0.000058437862 -1145.13052376279 -0.000001991966 -1145.13052167024 0.000002092548 -1145.13052502377 -0.000003353534 -1145.13052511878 -0.000000095008 -1145.13052512330 -0.000000004516 -1145.13052512361 -0.000000000319 -1145.13052512362 -0.000000000007 -1145.13052512366 -0.000000000043 -1145.13052512 21 1.139618423383e+03 -6.916809966447e+03 2.510915881173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 8.30D+02 2.06D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.76D+02 2.24D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.49D+00 1.11D-01. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 8.53D-04 2.51D-03. 97 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.22D-07 5.26D-05. 9 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.93D-12 2.98D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.58D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.191 2.407 240.184 -7.025 10.560 160.769 579.379 5.166 493.245 -3.345 50.331 278.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8381.200S Thu Mar 8 21:28:17 2018 -18.81030 -18.80267 -18.77625 -18.76118 -18.73581 -14.05284 -13.99035 -10.03434 -9.98413 -9.98388 -9.96285 -9.95965 -9.95533 -9.94334 -9.94329 -9.94132 -9.93944 -9.93109 -9.92802 -9.92551 -9.92183 -9.92083 -9.91707 -9.89250 -1.00548 -0.98633 -0.94214 -0.92737 -0.91076 -0.88820 -0.81419 -0.79411 -0.74847 -0.71444 -0.70459 -0.69718 -0.69026 -0.66840 -0.65055 -0.61246 -0.59286 -0.57656 -0.56673 -0.55895 -0.52472 -0.51553 -0.49765 -0.48718 -0.48113 -0.46493 -0.45585 -0.45156 -0.43735 -0.42689 -0.42580 -0.42509 -0.41666 -0.41314 -0.40732 -0.39793 -0.39226 -0.39103 -0.38412 -0.38018 -0.36331 -0.36199 -0.35369 -0.34971 -0.34557 -0.34368 -0.33500 -0.32836 -0.32563 -0.30963 -0.30132 -0.29561 -0.29456 -0.29176 -0.28423 -0.27860 -0.26468 -0.26225 -0.25403 -0.24317 -0.23909 -0.23135 -0.21619 -0.20350 -0.19082 -0.10463 -0.05308 -0.03841 -0.01656 0.00301 0.02017 0.03131 0.05403 0.06462 0.07186 0.07618 0.08087 0.08827 0.08970 0.09472 0.10014 0.10582 0.10776 0.11112 0.11982 0.13224 0.13649 0.13781 0.14162 0.14245 0.14848 0.15377 0.15534 0.15807 0.15892 0.16432 0.16914 0.17094 0.17352 0.17609 0.17906 0.18582 0.19482 0.19550 0.20416 0.20596 0.20788 0.21723 0.22116 0.23978 0.24502 0.25052 0.25459 0.26096 0.26664 0.27217 0.27948 0.28177 0.28250 0.28671 0.28928 0.29802 0.30048 0.31004 0.31351 0.31598 0.32297 0.32450 0.32806 0.33825 0.34364 0.35138 0.35481 0.35654 0.36056 0.37062 0.38057 0.38556 0.39115 0.39736 0.40386 0.40691 0.41236 0.41746 0.43096 0.43206 0.43868 0.44211 0.45649 0.45913 0.46418 0.47248 0.48142 0.49268 0.50185 0.52191 0.53074 0.54204 0.54792 0.55647 0.56884 0.58785 0.59210 0.60547 0.61025 0.61710 0.64058 0.64847 0.65619 0.66506 0.67195 0.68493 0.72917 0.73968 0.74877 0.75458 0.77132 0.78117 0.79395 0.80408 0.80980 0.81788 0.84010 0.84811 0.85650 0.85803 0.87774 0.88015 0.88536 0.89653 0.91416 0.93103 0.93928 0.95297 0.95770 0.96189 0.97735 0.99190 0.99961 1.00648 1.02144 1.03877 1.04269 1.04922 1.06014 1.06898 1.07208 1.08308 1.08948 1.09682 1.10063 1.12053 1.12328 1.14388 1.14979 1.16112 1.16750 1.18171 1.20494 1.22710 1.23219 1.25674 1.26810 1.29958 1.31593 1.33193 1.40414 1.42468 1.45206 1.46475 1.50893 1.64846 1.71513 1.73024 1.77282 1.78833 22.27042 22.44252 22.48069 22.48940 22.49971 22.50150 22.54921 22.56403 22.58894 22.60159 22.61751 22.63940 22.64605 22.66289 22.71486 22.73025 22.77591 31.51815 31.53031 41.46039 41.51947 41.53690 41.54222 41.58483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.438798 -0.466831 -0.262630 -0.255870 -0.330131 -0.161891 -0.042132 -0.452627 -0.392365 0.327487 0.304476 -0.330799 -0.314901 -0.036360 -0.360432 -0.383527 -0.374088 -0.354572 0.331817 0.190988 -0.238879 -0.257306 -0.668423 -0.537805 0.259622 0.264158 0.219927 0.247513 0.211049 0.238437 0.215956 0.189881 0.301412 0.262153 0.258611 0.247100 0.339993 0.388306 0.230567 0.228052 0.244967 0.234158 0.217484 0.250103 0.224201 0.231946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.098804 -0.078524 -0.262630 -0.255870 -0.330131 -0.161891 -0.042132 0.071154 0.075075 0.327487 0.304476 0.118687 0.090936 -0.036360 -0.059019 -0.121374 -0.115477 -0.107472 0.331817 0.190988 -0.238879 0.201314 0.028186 0.168444 0.00000 -6.16076065e-01 6.15369977e-01 9.60679167e-01 3.27191431e+02 2.40727804e+00 2.40184130e+02 -7.02531312e+00 1.05596990e+01 1.60768603e+02 -9.5226 -7.9169 -3.6376 -0.0009 -0.0005 0.0002 20.1368 28.6749 33.3006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1102 28.2905 33.2169 37.2957 49.7429 61.3138 76.5447 87.0446 97.9797 110.1019 114.7187 125.6077 136.1520 157.6883 164.9969 175.9554 180.8056 204.5095 217.6991 226.9569 232.3711 243.7620 288.5399 301.9104 311.4665 337.7319 351.5038 374.2867 386.3220 417.3285 423.8956 430.8893 458.2734 462.6884 508.1383 520.4150 534.6140 550.2267 572.2892 596.1469 625.2058 671.0087 703.8394 724.1364 745.7130 748.4585 764.1953 786.4437 813.3423 817.6731 824.0928 836.2920 856.9763 863.8093 888.0147 908.2565 959.3392 968.9064 980.6815 997.7519 1002.2778 1006.7676 1012.8742 1021.4722 1039.0425 1071.3339 1084.4367 1094.9910 1112.1646 1120.7177 1135.0059 1153.1323 1158.7412 1160.2866 1182.4774 1201.9152 1214.3462 1241.8564 1249.4793 1256.5289 1278.2218 1283.8999 1310.0662 1321.0226 1327.7054 1333.8461 1354.1298 1361.9105 1366.9465 1371.0701 1387.7096 1406.6341 1409.5574 1430.1422 1437.8776 1452.6049 1457.2412 1459.2477 1461.2658 1462.5701 1466.1892 1469.1529 1472.7772 1484.4551 1503.7373 1510.6274 1555.4199 1571.3443 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