Gaussian 09 GINC-KIMIK2072 CBGUSER 000203100 EM64L-G09RevD.01 6-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 290.1635999999998 0 1 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4848.inp" -scrdir="/scratch/" chk=000203100.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 000203100 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 8 16 10 17 11 18 14 15 9 37 18 12 13 18 9 10 23 11 24 25 26 27 28 14 29 30 15 31 32 33 34 35 36 17 19 20 21 38 22 39 22 40 41 1.4638 1.3885 1.4531 1.3851 1.4554 1.3943 1.4416 1.4423 1.4382 0.9874 1.2124 1.4901 1.4934 1.4063 1.543 1.5321 1.1138 1.5353 1.1179 1.1076 1.1029 1.1078 1.105 1.5371 1.1154 1.1132 1.5362 1.115 1.1146 1.1039 1.1055 1.1057 1.1041 1.4129 1.3964 1.3973 1.3992 1.0879 1.3989 1.0881 1.3996 1.089 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 10 11 14 9 12 12 13 1 1 1 9 9 10 5 5 5 8 8 11 2 2 2 8 8 25 3 3 3 9 9 27 7 7 7 14 14 29 7 7 7 15 15 31 4 4 4 12 12 33 4 4 4 13 13 35 1 1 17 2 2 16 3 3 6 16 16 21 17 17 22 19 19 22 20 20 21 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 17 18 15 37 13 18 18 9 10 23 10 23 23 8 11 24 11 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 17 19 19 16 20 20 6 7 7 21 38 38 22 39 39 22 40 40 21 41 41 113.5684 113.4607 116.3812 113.3273 109.4277 112.7389 119.3069 115.5485 103.9568 110.0317 106.6503 113.0373 111.5465 111.1781 104.1809 110.5478 107.8789 112.4059 111.1118 110.4604 110.0522 102.9436 108.1369 112.3848 112.6559 110.1539 108.6142 110.5386 101.4288 111.6517 113.4023 110.7243 111.1035 106.8861 110.1666 110.2292 111.0704 107.2261 111.2126 109.8093 106.8117 111.0621 110.5605 107.2188 110.4028 109.3018 102.1828 112.2411 112.2976 109.9373 110.5977 102.1481 109.2319 112.2618 112.2454 109.8743 122.2422 116.9336 120.8134 122.1349 117.3731 120.4653 122.3428 110.0967 127.1958 118.3905 119.9605 121.6482 118.5204 119.8139 121.6657 120.8778 119.3253 119.7961 120.9251 119.3141 119.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 16 8 8 17 17 17 10 10 18 18 18 11 11 15 15 15 14 14 14 37 37 37 13 13 13 18 18 18 12 12 12 18 18 18 12 12 13 13 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 5 5 5 8 8 8 24 24 24 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 19 19 1 1 17 17 2 2 16 16 16 16 38 38 17 17 39 39 19 19 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 16 16 10 10 10 17 17 11 11 11 18 18 14 14 14 15 15 15 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 10 23 17 19 8 25 26 16 20 9 27 28 6 7 12 33 34 13 35 36 8 11 24 14 29 30 14 29 30 15 31 32 15 31 32 3 6 3 6 5 11 24 5 11 24 5 11 24 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 2 20 2 20 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 -166.0543 -44.7348 75.9557 16.5331 -164.6505 -47.0307 -167.0213 76.4086 18.7304 -163.1437 78.207 -44.6091 -162.0786 1.2205 -172.3057 58.7593 -65.1693 178.3922 -58.4242 -178.0862 65.5932 -166.2301 -45.2613 75.6139 51.2064 -69.0911 174.7292 -89.2836 150.4189 34.2393 -50.8396 -174.1759 69.8783 91.215 -32.1213 -148.0671 -22.7239 164.1442 -162.1554 24.7126 155.3794 35.6594 -88.7079 36.0893 -83.6307 152.002 -90.0661 150.2139 25.8466 61.2109 175.3032 -59.5488 176.9332 -68.9745 56.1735 -56.7149 57.3774 -177.4746 55.173 177.3146 -56.7646 171.1197 -66.7387 59.182 -64.1539 57.9877 -176.0916 -53.881 68.3354 -167.202 64.4159 -173.3677 -48.9051 -176.8855 -54.6691 69.7935 53.1006 166.4766 -69.1691 175.7175 -70.9065 53.4478 -65.385 47.991 172.3453 -2.2469 179.6839 178.9818 0.9126 -179.2657 1.0491 -0.4314 179.8835 -178.7296 1.2848 -0.5708 179.4436 -0.3677 179.9615 179.3118 -0.3589 -0.2256 179.9544 179.7597 -0.0604 0.7067 -179.4741 -179.6241 0.1952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 11852 LenP2D= 37161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00212 0.00421 0.00585 0.00875 0.00936 0.00985 0.01231 0.01461 0.01492 0.01627 0.01689 0.01879 0.01994 0.02007 0.02096 0.02099 0.02102 0.02114 0.02119 0.02121 0.03242 0.04011 0.04097 0.04134 0.04614 0.04919 0.04960 0.05041 0.05212 0.05472 0.05487 0.05717 0.05913 0.05946 0.06208 0.06283 0.07090 0.07398 0.08021 0.08858 0.08889 0.08939 0.08989 0.10889 0.10978 0.11389 0.11493 0.11627 0.11772 0.13121 0.13448 0.15346 0.15807 0.15999 0.16000 0.16004 0.16020 0.16585 0.16897 0.17124 0.18359 0.19975 0.20780 0.21999 0.22269 0.22972 0.23332 0.24469 0.24775 0.24957 0.25742 0.26340 0.27610 0.27765 0.28272 0.28763 0.29687 0.30850 0.31735 0.31983 0.32047 0.32098 0.32168 0.32226 0.32315 0.32774 0.32849 0.33066 0.33093 0.33154 0.33223 0.33250 0.33378 0.33484 0.34907 0.34929 0.34996 0.35048 0.35421 0.36431 0.37505 0.38035 0.38423 0.39213 0.39535 0.41892 0.42471 0.44115 0.45784 0.45961 0.46223 0.46568 0.47445 0.49343 0.51165 0.89698 RFO step: Lambda=-4.09863545D-09. 1 2 0.00018147 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.80341 2.67748 2.79570 2.67427 2.81705 2.69046 2.78265 2.78730 2.78105 1.87371 2.38005 2.79486 2.79673 2.59995 2.90432 2.90194 2.09407 2.90351 2.09611 2.07672 2.09280 2.08195 2.08163 2.91696 2.09532 2.07869 2.91075 2.08308 2.09418 2.10075 2.08291 2.08235 2.09999 2.68839 2.66259 2.66396 2.66785 2.06854 2.66757 2.06844 2.67704 2.06889 2.06903 1.97544 1.97597 2.00626 1.92271 1.87463 2.00552 2.18963 2.08798 1.85340 1.91179 1.89693 2.00983 1.89836 1.89091 1.83281 1.93726 1.93183 1.99046 1.88963 1.88166 1.90874 1.85295 1.89921 1.93392 1.94095 1.92563 1.89141 1.92141 1.80830 1.93155 1.95674 1.94981 1.90872 1.90379 1.90995 1.90632 1.93310 1.90171 1.91154 1.89307 1.90282 1.94295 1.91080 1.90218 1.94230 1.91623 1.84144 1.91588 1.93456 1.91215 1.93634 1.84106 1.91645 1.93729 1.91879 1.91252 2.12756 2.05835 2.09727 2.13092 2.06021 2.09205 2.14709 1.93885 2.19724 2.09131 2.06825 2.12358 2.09305 2.06699 2.12311 2.09567 2.08783 2.09966 2.09672 2.08762 2.09883 -2.99653 -0.81593 1.24699 0.26730 -2.87298 -0.82542 -2.91275 1.29791 0.27802 -2.86695 1.59067 -0.52402 -2.61137 -0.05206 3.08731 1.03872 -1.08601 3.13815 -1.04141 -3.14064 1.08318 -3.05479 -0.89589 1.19289 0.92041 -1.16342 3.04080 -2.20931 1.99004 -0.08893 -0.92771 -3.05138 1.16268 2.20276 0.07909 -1.99003 -0.04829 3.09100 3.10568 -0.03820 3.11736 0.99281 -1.10159 0.99844 -1.12611 3.06268 -1.12712 3.03152 0.93712 1.11485 -3.13163 -0.98311 -3.08138 -1.04467 1.10385 -0.95181 1.08490 -3.04976 1.00758 3.11599 -0.97749 3.07340 -1.10137 1.08834 -1.11091 0.99750 -3.09598 -0.95614 1.16879 -2.99968 1.12613 -3.03212 -0.91740 -3.06248 -0.93754 1.17717 0.96464 3.00570 -1.15858 3.05805 -1.18408 0.93483 -1.12084 0.92021 3.03912 0.02330 -3.11486 -3.11963 0.02539 3.12675 -0.00444 -0.01355 3.13844 3.12906 -0.00300 -0.01582 3.13530 -0.00772 -3.14056 3.12314 -0.00970 -0.00539 -3.13996 3.12636 -0.00821 0.01728 -3.13138 -3.13313 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00045 -0.00047 -0.00042 0.00010 0.00009 0.00011 0.00044 0.00043 0.00045 0.00015 0.00015 -0.00023 -0.00023 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 0.00001 0.00002 0.00003 0.00004 0.00005 0.00006 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 2.80342 2.67748 2.79569 2.67426 2.81709 2.69042 2.78264 2.78728 2.78106 1.87370 2.38005 2.79486 2.79675 2.59997 2.90427 2.90194 2.09408 2.90353 2.09610 2.07672 2.09280 2.08196 2.08163 2.91695 2.09534 2.07868 2.91075 2.08307 2.09419 2.10075 2.08291 2.08236 2.09998 2.68838 2.66259 2.66397 2.66785 2.06854 2.66758 2.06844 2.67704 2.06889 2.06903 1.97543 1.97599 2.00629 1.92270 1.87457 2.00555 2.18963 2.08796 1.85338 1.91178 1.89694 2.00984 1.89836 1.89093 1.83278 1.93727 1.93184 1.99048 1.88964 1.88165 1.90874 1.85297 1.89921 1.93390 1.94094 1.92564 1.89144 1.92142 1.80829 1.93153 1.95673 1.94981 1.90873 1.90380 1.90992 1.90633 1.93313 1.90168 1.91155 1.89304 1.90284 1.94297 1.91079 1.90216 1.94229 1.91624 1.84143 1.91590 1.93455 1.91215 1.93634 1.84107 1.91644 1.93728 1.91880 1.91252 2.12757 2.05836 2.09726 2.13092 2.06021 2.09205 2.14710 1.93889 2.19719 2.09132 2.06825 2.12357 2.09305 2.06698 2.12311 2.09567 2.08783 2.09966 2.09671 2.08763 2.09883 -2.99656 -0.81598 1.24696 0.26735 -2.87293 -0.82539 -2.91271 1.29793 0.27798 -2.86699 1.59084 -0.52386 -2.61120 -0.05223 3.08714 1.03877 -1.08598 3.13818 -1.04145 -3.14068 1.08314 -3.05473 -0.89582 1.19296 0.92033 -1.16353 3.04074 -2.20976 1.98956 -0.08935 -0.92761 -3.05129 1.16279 2.20320 0.07952 -1.98958 -0.04814 3.09115 3.10546 -0.03843 3.11734 0.99280 -1.10161 0.99845 -1.12610 3.06269 -1.12713 3.03151 0.93711 1.11486 -3.13161 -0.98309 -3.08141 -1.04470 1.10382 -0.95182 1.08489 -3.04977 1.00754 3.11598 -0.97753 3.07333 -1.10142 1.08827 -1.11097 0.99747 -3.09604 -0.95613 1.16882 -2.99965 1.12617 -3.03207 -0.91735 -3.06245 -0.93751 1.17722 0.96461 3.00567 -1.15861 3.05799 -1.18413 0.93478 -1.12091 0.92015 3.03906 0.02330 -3.11486 -3.11964 0.02538 3.12675 -0.00444 -0.01354 3.13845 3.12907 -0.00300 -0.01582 3.13530 -0.00771 -3.14056 3.12314 -0.00971 -0.00538 -3.13996 3.12637 -0.00821 0.01726 -3.13139 -3.13314 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001013 0.000181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.614283e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 8 16 10 17 11 18 14 15 9 37 18 12 13 18 9 10 23 11 24 25 26 27 28 14 29 30 15 31 32 33 34 35 36 17 19 20 21 38 22 39 22 40 41 1.4835 1.4169 1.4794 1.4152 1.4907 1.4237 1.4725 1.475 1.4717 0.9915 1.2595 1.479 1.48 1.3758 1.5369 1.5356 1.1081 1.5365 1.1092 1.099 1.1075 1.1017 1.1016 1.5436 1.1088 1.1 1.5403 1.1023 1.1082 1.1117 1.1022 1.1019 1.1113 1.4226 1.409 1.4097 1.4118 1.0946 1.4116 1.0946 1.4166 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 10 11 14 9 12 12 13 1 1 1 9 9 10 5 5 5 8 8 11 2 2 2 8 8 25 3 3 3 9 9 27 7 7 7 14 14 29 7 7 7 15 15 31 4 4 4 12 12 33 4 4 4 13 13 35 1 1 17 2 2 16 3 3 6 16 16 21 17 17 22 19 19 22 20 20 21 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 17 18 15 37 13 18 18 9 10 23 10 23 23 8 11 24 11 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 17 19 19 16 20 20 6 7 7 21 38 38 22 39 39 22 40 40 21 41 41 113.1846 113.2149 114.9504 110.163 107.4084 114.9076 125.4566 119.6324 106.1922 109.5374 108.6859 115.155 108.7677 108.3414 105.0125 110.9967 110.6855 114.0451 108.268 107.8112 109.3628 106.1664 108.8165 110.8057 111.2081 110.3305 108.37 110.0886 103.608 110.6695 112.1129 111.7159 109.3615 109.0792 109.4321 109.2241 110.7584 108.96 109.5232 108.4649 109.0235 111.3228 109.4806 108.9868 111.2854 109.7921 105.5066 109.7719 110.842 109.5582 110.9438 105.4851 109.8044 110.9985 109.9387 109.5793 121.9004 117.935 120.1646 122.0928 118.0413 119.8656 123.0194 111.088 125.8924 119.8234 118.5017 121.6721 119.9228 118.4296 121.6453 120.0728 119.6237 120.3016 120.1331 119.6117 120.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 16 8 8 17 17 17 10 10 18 18 18 11 11 15 15 15 14 14 14 37 37 37 13 13 13 18 18 18 12 12 12 18 18 18 12 12 13 13 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 5 5 5 8 8 8 24 24 24 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 19 19 1 1 17 17 2 2 16 16 16 16 38 38 17 17 39 39 19 19 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 8 8 8 16 16 10 10 10 17 17 11 11 11 18 18 14 14 14 15 15 15 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 10 23 17 19 8 25 26 16 20 9 27 28 6 7 12 33 34 13 35 36 8 11 24 14 29 30 14 29 30 15 31 32 15 31 32 3 6 3 6 5 11 24 5 11 24 5 11 24 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 2 20 2 20 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 -171.6888 -46.7492 71.4473 15.315 -164.6097 -47.2932 -166.8885 74.3645 15.9291 -164.2643 91.1384 -30.0243 -149.6204 -2.983 176.89 59.5142 -62.2237 179.8027 -59.6685 -179.9455 62.0617 -175.0266 -51.3307 68.3475 52.7357 -66.6592 174.2248 -126.5842 114.0209 -5.0951 -53.1536 -174.8314 66.6167 126.2091 4.5313 -114.0206 -2.767 177.1015 177.9426 -2.1888 178.6117 56.884 -63.1163 57.2065 -64.5212 175.4785 -64.5792 173.6932 53.6928 63.8761 -179.4289 -56.3278 -176.5503 -59.8553 63.2458 -54.5347 62.1603 -174.7386 57.7299 178.5332 -56.006 176.0929 -63.1038 62.357 -63.6504 57.1528 -177.3864 -54.7827 66.9669 -171.8688 64.5227 -173.7276 -52.5634 -175.467 -53.7173 67.4469 55.27 172.2139 -66.3816 175.2133 -67.8427 53.5617 -64.2197 52.7243 174.1287 1.3351 -178.4681 -178.7418 1.455 179.1498 -0.2546 -0.7763 179.8193 179.2822 -0.1718 -0.9067 179.6393 -0.4423 -179.9409 178.9426 -0.556 -0.3087 -179.9065 179.1274 -0.4704 0.9898 -179.415 -179.515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1635999999998 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85934 0.94085 0.92357 1.07719 1.10990 1.25822 0.29517 0.30171 0.39888 1.13231 0.85935 0.94580 0.89838 1.04559 1.08639 1.31278 0.23229 0.27489 0.45707 1.13229 0.85940 0.94012 0.89038 1.00725 1.22632 1.21985 0.21249 0.41528 0.40663 1.13234 0.85942 0.94590 0.88051 1.12992 1.16296 1.14235 0.34976 0.31525 0.30742 1.13228 0.85953 0.93936 0.91561 1.08920 1.03155 1.34175 0.32156 0.31019 0.52326 1.13242 0.85925 0.96929 0.83670 1.25245 1.07630 1.09261 0.38806 0.29600 0.33056 1.15931 0.83095 0.82835 0.73288 0.92658 1.05176 1.06673 0.05950 0.23429 0.26422 1.17442 0.81395 0.74582 0.57626 0.90596 0.74149 0.91081 0.04426 0.03234 0.13407 1.17441 0.81402 0.74601 0.57482 0.89285 0.73009 0.93808 0.12720 -0.01182 0.14603 1.17437 0.81411 0.74851 0.61657 0.69557 0.95172 0.95786 0.06357 0.16451 0.17524 1.17440 0.81409 0.75086 0.62111 0.67126 0.98661 0.93544 0.03977 0.24938 0.13346 1.17430 0.81422 0.73318 0.63460 0.94842 0.87309 0.81764 0.16677 0.13390 0.09021 1.17431 0.81422 0.73240 0.63322 0.85302 0.88045 0.90437 0.13196 0.14020 0.12900 1.17438 0.81419 0.74927 0.58048 0.84326 0.87128 0.88775 0.14944 0.12320 0.11510 1.17438 0.81419 0.74896 0.58225 0.94964 0.85093 0.80215 0.21070 0.10529 0.06965 1.17432 0.81399 0.77066 0.23822 0.77181 0.95991 0.85295 0.02439 -0.05685 0.18516 1.17432 0.81398 0.77011 0.24118 0.94998 0.78121 0.85431 -0.03855 0.02424 0.18542 1.17443 0.81426 0.79770 0.13918 0.86395 0.82427 0.81635 0.03464 0.11412 0.12390 1.17432 0.81408 0.74924 0.54893 0.92728 0.91665 0.79944 0.09459 0.14004 0.22790 1.17432 0.81408 0.74934 0.55153 0.90596 0.94328 0.79381 0.13010 0.09526 0.23072 1.17436 0.81416 0.75296 0.51333 0.90225 0.93802 0.78709 -0.00621 0.11715 0.23285 1.17437 0.81416 0.75321 0.51241 0.93019 0.90977 0.78654 0.14313 -0.04261 0.24184 0.51260 0.21868 0.51169 0.21423 0.50697 0.22836 0.51442 0.26385 0.50375 0.23040 0.51301 0.24542 0.50864 0.26241 0.50339 0.25148 0.50206 0.24565 0.50908 0.25588 0.51564 0.27862 0.51355 0.26128 0.51330 0.25994 0.51560 0.27424 0.48257 0.15474 0.51441 0.23037 0.51411 0.23022 0.51892 0.25135 0.51888 0.25111 2.5167 0.5717 -1.1398 2.8213 -128.5843 -127.1489 -130.3247 7.1972 5.5312 -1.0864 0.1017 1.5371 -1.6387 7.1972 5.5312 -1.0864 -84.1119 -36.3633 -9.9680 2.7648 -16.3950 22.6290 -0.1401 2.2401 -17.9090 -14.5702 -12225.1447 -1242.4728 -640.9475 40.7065 523.5750 -13.7382 -74.9896 -95.5089 -92.4607 -2085.7842 -2159.8782 -343.4919 -84.6717 4.8071 -23.9826 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 0 290.1635999999998 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923368 0.000000 4.283919 5.916604 0.000000 8.896452 10.813523 4.899087 0.000000 3.679173 4.216866 2.869273 7.351295 0.000000 4.292664 6.811277 2.359556 4.949079 4.365075 0.000000 6.112537 8.120016 2.308569 2.866770 4.738262 2.347544 0.000000 1.483500 2.460353 3.855327 8.677429 2.387387 4.515883 5.876136 0.000000 2.415458 3.865103 2.454927 7.204931 1.471667 3.362952 4.406379 1.536900 0.000000 2.466307 1.479421 4.498100 9.391181 2.902011 5.644767 6.738432 1.535640 2.593585 0.000000 2.907446 4.538186 1.490720 6.309567 2.479308 2.755480 3.664678 2.578204 1.536471 3.186070 0.000000 6.975998 8.574879 2.749488 2.490219 4.941827 3.712311 1.478974 6.498886 4.998108 7.119092 4.237572 0.000000 7.056148 9.319371 3.701147 2.484408 6.000677 2.858709 1.479968 6.988219 5.566916 7.998429 4.923377 2.494264 0.000000 8.147452 9.788617 3.953062 1.472512 6.382124 4.650280 2.466524 7.803493 6.351839 8.337771 5.372585 1.543589 2.896279 0.000000 8.208476 10.421784 4.641605 1.474974 7.205248 4.019647 2.467078 8.198213 6.790706 9.072427 5.907463 2.902273 1.540304 2.416842 0.000000 1.416863 2.483110 5.615718 10.247315 4.799114 5.626536 7.497234 2.421426 3.712055 2.781199 4.174894 8.338955 8.430219 9.469584 9.541559 0.000000 2.482283 1.415165 6.297655 11.110321 5.006597 6.728608 8.374127 2.778238 4.265258 2.417005 4.833182 9.036596 9.439797 10.200542 10.542536 1.422632 0.000000 4.754175 6.885214 1.423728 4.167397 3.886683 1.259467 1.375835 4.628772 3.240473 5.558753 2.457607 2.537918 2.469159 3.619347 3.569935 6.132082 7.048804 0.000000 2.421400 3.761704 6.528719 10.877208 6.054210 6.093463 8.188916 3.709895 4.835379 4.179157 5.149499 9.181196 8.951666 10.225317 10.019809 1.408982 2.454291 6.815277 0.000000 3.759989 2.421917 7.676139 12.459640 6.380257 8.019605 9.741483 4.176974 5.672978 3.705998 6.199141 10.421068 10.777974 11.551338 11.858219 2.451226 1.409710 8.403068 2.832788 0.000000 3.719249 4.240608 7.864622 12.250519 7.231737 7.494648 9.581939 4.846684 6.113136 5.032185 6.445864 10.545074 10.353350 11.570505 11.394896 2.440661 2.825998 8.207233 1.411763 2.450975 0.000000 4.238643 3.719761 8.368071 12.984142 7.369382 8.352969 10.283633 5.031825 6.462388 4.843645 6.893954 11.107677 11.190297 12.180714 12.247227 2.822380 2.442391 8.913908 2.450358 1.411618 1.416629 0.000000 2.117096 2.644002 4.618823 9.310604 2.648561 5.122225 6.475338 1.108136 2.164696 2.158038 3.513398 7.110323 7.505988 8.502084 8.821069 2.769599 2.973677 5.286551 3.973834 4.248211 5.002365 5.110369 0.000000 2.657844 4.616042 2.700403 7.004328 2.132935 2.854465 4.143774 2.158975 1.109216 3.521194 2.152607 4.969000 5.084235 6.356289 6.440258 4.020407 4.802031 2.990271 4.936944 6.170559 6.278196 6.800286 2.433966 0.000000 3.427663 2.074060 4.655048 9.455582 2.582382 6.116843 6.883881 2.182830 2.864944 1.098951 3.579750 7.068619 8.209716 8.334683 9.288652 3.821377 3.312139 5.839257 5.228976 4.487694 6.039789 5.733662 2.515292 3.837407 0.000000 2.708596 2.114725 4.259800 9.062534 3.355395 5.513128 6.543453 2.194338 2.900678 1.107464 2.917691 6.879819 7.839850 7.953526 8.766894 3.025087 2.790860 5.375284 4.301412 3.986933 5.152076 5.026648 3.091323 3.904035 1.811038 0.000000 2.603151 4.761803 2.136409 6.483570 3.434751 2.390966 3.878615 2.869498 2.183928 3.611651 1.101721 4.719673 4.929524 5.698054 5.862319 3.827337 4.734609 2.554119 4.552358 6.025256 5.879725 6.510644 3.829527 2.474977 4.257630 3.251200 0.000000 3.343775 4.305647 2.051431 6.709982 2.739348 3.736287 4.310142 2.885310 2.201906 2.921064 1.101553 4.587792 5.667900 5.597120 6.480812 4.383367 4.778609 3.274415 5.452338 6.090132 6.626987 6.901775 3.903153 3.091271 3.219377 2.366892 1.823537 0.000000 7.508344 9.021670 3.423102 2.777081 5.093025 4.317072 2.118694 6.896534 5.366224 7.571845 4.888020 1.108797 2.803584 2.176967 3.345164 8.895586 9.555215 3.205799 9.784751 10.958984 11.159204 11.692686 7.365105 5.242956 7.408849 7.469126 5.467264 5.292365 0.000000 6.520484 7.826524 2.259625 3.441704 4.295211 3.902837 2.116563 5.923915 4.481953 6.352020 3.665137 1.099996 3.426478 2.190035 3.873152 7.830939 8.394783 2.646084 8.777923 9.769942 10.098537 10.545898 6.594126 4.686938 6.233362 6.064047 4.314440 3.804372 1.797772 0.000000 6.644428 9.133619 3.919127 3.444418 6.148635 2.375633 2.106849 6.780304 5.479509 7.907130 4.886742 3.420301 1.102317 3.870311 2.196003 7.974724 9.094553 2.515410 8.348516 10.384712 9.738800 10.673632 7.276734 4.869590 8.247648 7.771206 4.676570 5.746348 3.796163 4.212535 0.000000 7.587335 9.776372 4.272297 2.770689 6.187012 3.557592 2.118393 7.388394 5.932469 8.455142 5.529945 2.802342 1.108192 3.336517 2.176953 8.986406 9.961539 3.147302 9.555118 11.320459 10.965928 11.775988 7.771876 5.359014 8.570856 8.416418 5.660555 6.309043 2.657233 3.800832 1.799465 0.000000 7.916065 9.561875 3.892019 2.124304 6.535992 4.581002 2.776150 7.701967 6.346777 8.143252 5.160008 2.186187 3.308379 1.111669 2.686709 9.169259 9.907213 3.637038 9.867474 11.211241 11.172176 11.792100 8.509770 6.448453 8.234305 7.627721 5.360678 5.276028 3.096439 2.492527 4.082605 4.018780 0.000000 8.950339 10.365054 4.683391 2.061806 6.862084 5.664516 3.426322 8.479319 7.029333 8.894581 6.101003 2.192775 3.878480 1.102230 3.341354 10.259326 10.890783 4.561105 11.093674 12.244869 12.422686 12.954428 9.158992 7.116679 8.776414 8.509003 6.546413 6.198172 2.477889 2.591308 4.905337 4.127742 1.808618 0.000000 9.046245 11.369179 5.658945 2.063417 8.133914 4.773725 3.428014 9.093052 7.697921 10.046005 6.892914 3.885768 2.191628 3.340311 1.101934 10.373666 11.433361 4.495477 10.770946 12.735990 12.144417 13.062109 9.660857 7.245898 10.280287 9.776703 6.789923 7.523708 4.139225 4.909039 2.602468 2.481891 3.667595 4.115528 0.000000 7.977754 10.221696 4.602751 2.126296 7.357698 3.919777 2.774175 8.108388 6.793559 8.908808 5.724995 3.309742 2.185146 2.686017 1.111265 9.242809 10.264795 3.583955 9.646689 11.532208 10.983369 11.860005 8.833331 6.530496 9.218233 8.489379 5.536562 6.223988 4.022732 4.080383 2.500852 3.097243 2.474796 3.668771 1.808281 0.000000 4.399875 5.161042 2.407340 6.505894 0.991523 4.103351 4.020491 3.254284 2.005504 3.787579 2.575634 4.067833 5.307044 5.535558 6.470815 5.620304 5.924579 3.395887 6.815821 7.312564 8.051673 8.265903 3.567470 2.431791 3.450913 4.070525 3.592519 2.883343 4.141954 3.445955 5.596390 5.434080 5.789481 5.967704 7.399953 6.707096 0.000000 2.611215 4.637105 6.346432 10.384572 6.246164 5.535205 7.758038 4.051332 4.897405 4.795250 5.093075 8.872572 8.371638 9.859516 9.419147 2.157629 3.436109 6.408190 1.094624 3.927084 2.194099 3.453260 4.356198 4.803728 5.844205 4.859967 4.334234 5.560037 9.491463 8.589431 7.673924 8.993228 9.502177 10.790923 10.100150 9.030678 6.901197 0.000000 4.635766 2.611851 8.314844 13.161772 6.799135 8.877493 10.464478 4.791889 6.292890 4.046686 6.857387 11.034658 11.573081 12.178609 12.647482 3.433527 2.157444 9.158237 3.927065 1.094570 3.453481 2.193642 4.798750 6.884723 4.625104 4.354253 6.808955 6.626462 11.543432 10.312344 11.246836 12.091807 11.848815 12.805619 13.558894 12.339142 7.751696 5.021145 0.000000 4.592202 5.335346 8.643279 12.830424 8.193439 8.040581 10.220801 5.821380 7.005747 6.095359 7.270395 11.264346 10.883231 12.233474 11.887743 3.430532 3.920798 8.857823 2.172483 3.444091 1.094811 2.184149 5.965988 7.073723 7.116727 6.170953 6.598457 7.506074 11.901703 10.882599 10.188042 11.517377 11.805362 13.129418 12.578212 11.435590 8.979176 2.527766 4.363970 0.000000 5.333439 4.592552 9.447642 14.056204 8.409144 9.426631 11.370096 6.094733 7.543226 5.817686 7.968894 12.189133 12.269400 13.246271 13.311196 3.917249 3.431952 9.999939 3.443436 2.172282 2.183699 1.094882 6.126708 7.886069 6.651333 5.984732 7.580091 7.935163 12.781040 11.613715 11.737056 12.862284 12.834189 14.014687 14.120360 12.900397 9.319457 4.363789 2.526988 2.520657 0.000000 0.8130070 0.0966374 0.0897123 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 11608 LenP2D= 36252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.95D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.35095429465 -1087.31160673298 0.039347561664 -1087.59357957511 -0.281972842127 -1087.60286400663 -0.009284431517 -1087.69106252574 -0.088198519109 -1087.69498248912 -0.003919963382 -1087.69546911764 -0.000486628525 -1087.69556458571 -0.000095468064 -1087.69557204358 -0.000007457877 -1087.69556737286 0.000004670723 -1087.69557054913 -0.000003176274 -1087.69556975765 0.000000791486 -1087.69557082578 -0.000001068127 -1087.69557085378 -0.000000028003 -1087.69557085472 -0.000000000941 -1087.69557085482 -0.000000000102 -1087.69557085482 0.000000000002 -1087.69557085 17 1.083540342621e+03 -6.202827382247e+03 2.202242106536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 9.90158676e-01 2.24906886e-01 -4.48414485e-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 8 8 8 8 8 8 7 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 0.007058624 -0.005106800 0.000166901 -0.007720399 0.009361075 0.002316767 0.008816897 0.014260668 -0.011120955 0.020018707 0.000298811 -0.006723815 0.005175641 0.024074355 -0.000596359 -0.016790463 -0.051826188 0.038074997 -0.005011995 -0.017820696 -0.012699149 0.010008169 -0.003435557 0.006727989 -0.004823353 -0.003828740 0.009726307 0.002599262 0.017689589 0.006592947 -0.009704856 -0.011093550 -0.005679239 -0.002567813 0.017750050 0.001161061 0.000897480 0.002874175 0.018236273 0.003889844 0.007699739 -0.005124322 0.007382724 -0.003549435 0.004682242 -0.003620816 -0.005051755 -0.003272544 -0.005638355 -0.003450537 0.000618858 0.028812258 0.046898279 -0.019910246 -0.002825805 -0.001918043 -0.001564262 -0.002547253 -0.002239066 -0.000255090 -0.001410438 -0.013206844 -0.001973161 -0.012796057 0.000676411 -0.003514315 0.001412058 0.006030067 -0.003699212 -0.004248287 -0.004807702 -0.007899628 0.007040989 -0.006697366 -0.002925756 0.005164693 -0.000803353 -0.000764586 -0.000148445 0.005051983 0.000867304 -0.005874503 -0.001223109 0.003961114 -0.001227122 -0.005120657 -0.003077718 0.005456740 -0.005956165 0.003877756 0.000096950 0.005084547 -0.006570461 -0.001810842 -0.003899006 -0.004166339 -0.006951264 0.000044269 -0.001698597 -0.007565045 0.003223056 -0.000793230 -0.005503196 -0.003076387 0.005549083 -0.005201735 -0.003827335 0.002301114 0.003342840 0.000012124 0.000377370 0.003549556 -0.002047461 0.000828124 -0.001220852 0.003840392 0.000068344 -0.001584249 -0.003956061 -0.000834958 -0.003930289 -0.000927776 -0.001270609 0.051826188 0.010348401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.71623917868 -1087.71625526358 -0.000016084906 -1087.71625509957 0.000000164016 -1087.71625534309 -0.000000243522 -1087.71625535547 -0.000000012379 -1087.71625536226 -0.000000006789 -1087.71625536255 -0.000000000295 -1087.71625536257 -0.000000000020 -1087.71625536257 0.000000000003 -1087.71625536 9 1.082696446683e+03 -6.123250300256e+03 2.163027381227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814157 -18.797675 -18.794223 -18.776685 -18.774143 -18.753477 -14.051899 -10.052918 -9.973811 -9.970912 -9.963158 -9.962839 -9.961851 -9.959589 -9.959512 -9.957640 -9.952060 -9.948127 -9.904307 -9.903809 -9.902425 -9.902079 -1.015758 -0.989772 -0.955795 -0.951323 -0.946239 -0.930574 -0.876444 -0.778797 -0.733051 -0.724096 -0.696472 -0.682629 -0.665955 -0.647251 -0.621718 -0.610093 -0.575783 -0.561364 -0.551984 -0.519663 -0.506252 -0.503860 -0.491282 -0.466100 -0.463862 -0.445365 -0.443176 -0.441850 -0.441234 -0.429473 -0.420805 -0.412944 -0.404670 -0.399629 -0.391569 -0.384596 -0.383199 -0.380579 -0.374252 -0.370212 -0.356994 -0.350341 -0.343415 -0.336794 -0.330092 -0.325031 -0.320199 -0.312595 -0.301658 -0.289270 -0.278242 -0.274691 -0.266450 -0.260503 -0.241873 -0.237932 -0.230174 -0.208383 -0.207469 -0.185309 -0.033318 -0.022804 -0.018259 0.000335 0.028255 0.041563 0.054313 0.069531 0.077314 0.081233 0.086264 0.092774 0.096916 0.101387 0.106735 0.113963 0.118048 0.123937 0.128690 0.134291 0.139179 0.141382 0.142829 0.147935 0.151498 0.151680 0.159958 0.161059 0.162580 0.167189 0.168956 0.179915 0.189967 0.191500 0.192727 0.200803 0.206876 0.217151 0.220428 0.226078 0.238989 0.247562 0.255576 0.257111 0.262424 0.271751 0.277667 0.279205 0.283042 0.298542 0.303060 0.304827 0.319468 0.322406 0.330319 0.335207 0.338150 0.342528 0.349251 0.354799 0.361826 0.364361 0.368193 0.377288 0.381376 0.382479 0.387295 0.393042 0.398019 0.406934 0.411680 0.415602 0.420177 0.426489 0.430552 0.440840 0.448597 0.459028 0.468792 0.478385 0.491830 0.493714 0.497806 0.515251 0.523807 0.540214 0.563308 0.610213 0.616229 0.625904 0.630159 0.641602 0.644783 0.657648 0.670232 0.678106 0.700320 0.712809 0.743624 0.769224 0.800299 0.806858 0.821798 0.838878 0.848159 0.850618 0.861455 0.862537 0.871339 0.884566 0.889514 0.897217 0.910844 0.924637 0.935933 0.936831 0.946699 0.949292 0.963431 0.979441 0.994316 0.995884 1.016186 1.029865 1.039993 1.063417 1.071524 1.084982 1.101496 1.112420 1.117341 1.129194 1.136395 1.145850 1.155707 1.179809 1.192519 1.198815 1.211691 1.225295 1.263036 1.287143 1.321959 1.336237 1.372077 1.417861 1.463503 1.467767 1.665526 1.674835 1.714817 1.720311 1.778563 1.816466 22.288497 22.351702 22.445521 22.460266 22.522841 22.527064 22.539802 22.571181 22.578786 22.598756 22.624645 22.628491 22.633714 22.668379 22.772559 31.482048 41.494506 41.502647 41.508531 41.543544 41.558888 41.570165 29.116568 29.116209 29.116421 29.118346 29.118463 29.117503 22.046406 15.959243 15.957690 15.958354 15.957679 15.955690 15.955385 15.957403 15.958712 15.958692 15.957535 15.957358 15.954551 15.954605 15.956208 15.956483 2.389759 2.353904 2.636604 2.383468 2.541657 2.770505 2.116573 1.560692 1.695695 1.528152 1.719896 1.690795 1.799163 1.834100 1.651486 1.638983 1.711953 1.592747 1.587231 1.488990 1.490485 1.446684 1.569518 1.467382 1.410246 1.401071 1.451844 1.545114 1.279554 1.359928 1.324366 1.442474 1.749383 1.366257 1.565878 1.536003 1.535832 1.769943 1.274629 1.504779 1.547854 1.300091 1.399486 1.299089 2.303774 1.588566 1.524758 2.078980 1.996985 1.859724 2.023674 1.545080 2.157801 2.117686 2.343456 2.139267 2.321919 2.115704 1.522469 1.872632 1.455737 1.674564 2.349429 2.175680 2.277005 2.058340 1.639995 2.021937 1.290309 1.169681 1.601613 1.652033 1.582058 1.759637 1.827949 1.896242 1.583003 1.729275 1.269172 1.563963 1.369685 1.150544 1.430082 1.514552 1.723823 1.494045 1.523087 1.498018 1.428975 1.561762 1.663839 1.856643 1.349511 1.714291 1.910549 1.816003 1.777914 1.570186 1.594282 1.584776 1.478228 1.574101 1.653654 1.458196 1.396890 1.478126 1.365973 1.458796 1.531592 1.652707 1.935430 2.050895 1.985951 2.116013 1.418222 1.651686 1.580610 1.942859 1.802200 2.230081 1.953548 1.918593 1.787211 1.822298 1.984474 1.735720 2.624481 1.976002 1.983423 1.684182 1.826003 1.798941 1.686613 1.924373 2.117969 2.000306 2.029821 2.092036 2.272277 1.930770 1.733940 2.269903 2.446149 1.930047 1.865814 2.348148 2.096373 2.115859 3.277614 1.963029 2.315006 2.278770 2.270691 2.286044 2.386124 2.420753 3.030448 2.337823 2.723792 2.684473 2.783775 2.795483 2.845048 2.794933 2.754443 2.832916 2.705832 2.718818 2.851820 2.844758 2.863731 2.780518 2.897001 2.925729 2.940241 2.898980 2.865926 2.875925 2.881604 2.983926 2.952885 2.949699 2.882800 2.877699 2.749170 2.833844 2.742895 2.728911 2.680053 2.711319 2.836124 2.941294 2.812622 2.708846 2.729045 2.801082 2.627287 2.766305 2.880794 2.768799 2.936424 2.881726 2.936580 2.995517 3.308015 3.862840 2.859306 2.924085 5.088145 5.193137 4.915549 5.242101 5.428736 5.423951 57.406246 57.395424 57.406536 57.416758 57.411800 57.404457 57.405253 57.401342 57.377093 57.395016 57.388641 57.392155 57.379567 57.396027 57.382287 80.073238 105.848992 105.847540 105.846848 105.843268 105.841501 105.840462 1.082696446683D+03 PT5339.600S Mon Nov 6 23:19:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N 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 -0.297129 -0.244841 -0.310022 -0.225843 -0.464292 -0.233645 -0.154569 -0.079382 -0.131693 -0.362016 -0.376390 -0.386335 -0.393151 -0.308357 -0.308132 0.265438 0.243783 0.297196 -0.392463 -0.388399 -0.225952 -0.223007 0.268723 0.274087 0.264670 0.221735 0.265844 0.241565 0.228948 0.245133 0.252289 0.235042 0.205737 0.225168 0.226766 0.210162 0.362693 0.255220 0.255674 0.229733 0.230013 0.00000 -18.75348 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85931 0.94435 0.92778 1.05297 1.06143 1.30494 0.29232 0.27413 0.45024 1.13237 0.85931 0.94852 0.91086 1.02458 1.07125 1.32083 0.23646 0.28695 0.46784 1.13237 0.85936 0.94324 0.90692 1.00845 1.15674 1.25496 0.25090 0.36279 0.45582 1.13243 0.85934 0.95091 0.90186 1.11569 1.01720 1.26568 0.36909 0.21413 0.41926 1.13234 0.85948 0.94269 0.92702 1.06344 1.02804 1.34735 0.29642 0.33306 0.53731 1.13251 0.85919 0.97154 0.85911 1.23000 1.06608 1.08844 0.39459 0.28875 0.39537 1.15913 0.83118 0.81592 0.68367 0.94518 1.00278 1.14656 0.06898 0.14432 0.36318 1.17443 0.81396 0.74515 0.57122 0.90124 0.71092 0.94218 0.04715 0.01279 0.13918 1.17443 0.81398 0.74400 0.58302 0.88643 0.74090 0.92591 0.11450 0.00211 0.14109 1.17437 0.81413 0.74523 0.62951 0.69047 0.97498 0.93453 0.05798 0.20448 0.12999 1.17441 0.81411 0.74809 0.63216 0.66097 1.00159 0.92487 0.03797 0.24328 0.12444 1.17429 0.81424 0.73501 0.62161 0.91012 0.81975 0.91655 0.11105 0.10894 0.16072 1.17429 0.81422 0.73435 0.62036 0.86823 0.88439 0.89438 0.09001 0.15394 0.13114 1.17441 0.81419 0.74625 0.60016 0.84028 0.86864 0.87732 0.11097 0.13881 0.12083 1.17441 0.81418 0.74634 0.60273 0.89038 0.78089 0.91523 0.13901 0.08701 0.14493 1.17437 0.81401 0.76913 0.26926 0.75608 0.95315 0.84860 0.02675 -0.05950 0.20201 1.17437 0.81402 0.76834 0.27363 0.94050 0.76755 0.85049 -0.06443 0.02498 0.20227 1.17450 0.81438 0.79685 0.13701 0.85572 0.82171 0.79666 0.05329 0.08964 0.14592 1.17435 0.81410 0.74918 0.55984 0.92568 0.91062 0.79126 0.07222 0.13586 0.24022 1.17435 0.81410 0.74900 0.56238 0.90195 0.93635 0.78975 0.11730 0.08883 0.24303 1.17440 0.81418 0.75298 0.52535 0.89918 0.93320 0.77682 -0.00568 0.11771 0.23873 1.17440 0.81418 0.75320 0.52415 0.93136 0.90070 0.77649 0.13900 -0.03174 0.24320 0.51258 0.21413 0.51312 0.22477 0.50980 0.22551 0.51311 0.27040 0.50396 0.22570 0.51457 0.24568 0.51137 0.26198 0.50788 0.23670 0.50506 0.23492 0.51139 0.25773 0.51192 0.29018 0.51467 0.25989 0.51459 0.25877 0.51193 0.28655 0.48207 0.15752 0.51120 0.23693 0.51140 0.23943 0.51565 0.25576 0.51571 0.25575 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 O O O O O O N 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 -0.299840 -0.258979 -0.331551 -0.245587 -0.467151 -0.285580 -0.160894 -0.058216 -0.126366 -0.355666 -0.361889 -0.372296 -0.365314 -0.291867 -0.295119 0.246146 0.248287 0.314332 -0.373323 -0.377024 -0.226879 -0.224944 0.273293 0.262109 0.264689 0.216489 0.270337 0.239755 0.226654 0.255416 0.260016 0.230872 0.197908 0.225445 0.226637 0.201522 0.360412 0.251876 0.249166 0.228591 0.228533 0.00000 1.10744384e+00 2.94790820e-01 -4.07561143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8148 0.7493 -1.0359 3.0916 -129.4544 -127.4283 -128.3452 7.2816 3.3077 -2.1789 -1.0451 0.9810 0.0641 7.2816 3.3077 -2.1789 -144.1903 -35.1818 -5.9975 16.3060 -40.8268 8.4390 18.7921 1.5571 -8.8726 -4.1247 -13910.2976 -1389.6053 -424.3027 -53.6745 375.6918 -38.7794 -1.3816 57.7838 17.7221 -2195.8433 -2302.6140 -325.7567 -58.6324 18.4624 -65.4276 0 -1087.7162554 2.696E-9 5.512E-6 -0.7770093,0.7293575,0.0476518,5.4136884,2.4591907,-1.6199843 C01 [X(C15H19N1O6)] 1.1074438 0.2947908 -0.4075611 @ 0.000002862 -0.000005874 -0.000005659 0.000005858 -0.000006337 0.000001477 0.000018787 -0.000012796 0.000011863 -0.000004861 -0.000002164 0.000001971 -0.000002242 0.000009378 0.000009128 0.000004226 -0.000003734 -0.000000811 0.000005089 -0.000002932 -0.000001433 0.000010307 0.000010926 0.000007105 -0.000011303 -0.000012431 0.000006353 -0.000006804 0.000001832 -0.000002137 -0.000006106 0.000001556 -0.000005525 0.000004160 -0.000002792 -0.000009943 0.000000524 -0.000009697 0.000000448 -0.000000061 -0.000002580 0.000003216 0.000000276 0.000004482 -0.000004777 0.000001915 0.000004016 -0.000001037 0.000003620 0.000007428 0.000001397 -0.000016430 0.000019523 -0.000013270 -0.000000579 0.000001464 -0.000004019 -0.000002785 0.000002580 -0.000000323 -0.000000552 0.000001391 -0.000004030 -0.000001673 0.000002763 -0.000003547 0.000000470 -0.000001803 0.000004144 -0.000003267 -0.000001832 -0.000003559 0.000002638 0.000003136 0.000008057 0.000000084 0.000002363 0.000004477 -0.000002025 -0.000001863 -0.000000754 0.000001164 0.000001139 0.000003660 -0.000000588 0.000001618 0.000006555 0.000000819 -0.000002428 0.000010139 -0.000001361 0.000001173 -0.000004654 0.000000371 -0.000006199 0.000000261 0.000001017 0.000002984 -0.000000481 0.000000640 0.000000424 0.000003797 0.000001372 -0.000004416 -0.000002779 0.000000991 0.000001052 -0.000003229 -0.000004318 -0.000007987 0.000001355 -0.000001069 -0.000000123 -0.000005425 0.000000994 0.000003478 0.000001602 -0.000001365 0.000001235 -0.000006552 -0.000000793 0.000002048 -0.000003062 290.1635999999998 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000203100 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5644.inp" -scrdir="/scratch/" chk=000203100-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 000203100 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000030 0.072710 0.026994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.452088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.8102497290 258 604 258 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1635999999998 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923368 0.000000 4.283918 5.916604 0.000000 8.896451 10.813523 4.899087 0.000000 3.679173 4.216866 2.869272 7.351294 0.000000 4.292663 6.811277 2.359556 4.949079 4.365075 0.000000 6.112536 8.120016 2.308570 2.866770 4.738261 2.347543 0.000000 1.483500 2.460354 3.855326 8.677428 2.387387 4.515882 5.876135 0.000000 2.415457 3.865103 2.454926 7.204931 1.471667 3.362952 4.406378 1.536900 0.000000 2.466307 1.479421 4.498099 9.391180 2.902011 5.644767 6.738432 1.535640 2.593585 0.000000 2.907446 4.538186 1.490720 6.309567 2.479308 2.755480 3.664678 2.578203 1.536470 3.186070 0.000000 6.975998 8.574879 2.749488 2.490218 4.941827 3.712311 1.478975 6.498885 4.998108 7.119091 4.237572 0.000000 7.056148 9.319371 3.701147 2.484408 6.000678 2.858710 1.479968 6.988218 5.566916 7.998429 4.923377 2.494264 0.000000 8.147451 9.788616 3.953062 1.472513 6.382123 4.650279 2.466524 7.803492 6.351838 8.337770 5.372585 1.543589 2.896279 0.000000 8.208475 10.421784 4.641605 1.474974 7.205247 4.019647 2.467077 8.198213 6.790705 9.072426 5.907463 2.902272 1.540303 2.416842 0.000000 1.416864 2.483110 5.615718 10.247314 4.799115 5.626536 7.497234 2.421426 3.712055 2.781199 4.174894 8.338955 8.430220 9.469584 9.541558 0.000000 2.482283 1.415166 6.297654 11.110321 5.006597 6.728608 8.374126 2.778238 4.265258 2.417005 4.833182 9.036596 9.439797 10.200542 10.542535 1.422632 0.000000 4.754175 6.885215 1.423729 4.167397 3.886683 1.259467 1.375834 4.628772 3.240473 5.558753 2.457607 2.537918 2.469159 3.619347 3.569934 6.132083 7.048805 0.000000 2.421400 3.761704 6.528719 10.877208 6.054210 6.093464 8.188916 3.709895 4.835379 4.179156 5.149499 9.181196 8.951667 10.225317 10.019809 1.408982 2.454290 6.815277 0.000000 3.759989 2.421916 7.676138 12.459640 6.380257 8.019604 9.741483 4.176974 5.672978 3.705998 6.199140 10.421067 10.777974 11.551337 11.858218 2.451225 1.409709 8.403068 2.832787 0.000000 3.719249 4.240608 7.864622 12.250519 7.231737 7.494648 9.581938 4.846684 6.113136 5.032185 6.445864 10.545074 10.353350 11.570504 11.394895 2.440661 2.825998 8.207233 1.411762 2.450975 0.000000 4.238643 3.719761 8.368070 12.984142 7.369382 8.352968 10.283632 5.031825 6.462388 4.843644 6.893953 11.107676 11.190297 12.180713 12.247226 2.822380 2.442390 8.913908 2.450357 1.411618 1.416628 0.000000 2.117097 2.644003 4.618822 9.310603 2.648561 5.122224 6.475337 1.108136 2.164696 2.158039 3.513397 7.110322 7.505989 8.502084 8.821068 2.769600 2.973678 5.286551 3.973834 4.248211 5.002366 5.110369 0.000000 2.657843 4.616042 2.700403 7.004328 2.132935 2.854465 4.143773 2.158974 1.109216 3.521194 2.152607 4.969000 5.084236 6.356289 6.440257 4.020407 4.802031 2.990271 4.936944 6.170559 6.278196 6.800286 2.433966 0.000000 3.427663 2.074059 4.655048 9.455581 2.582382 6.116842 6.883881 2.182830 2.864944 1.098951 3.579749 7.068619 8.209716 8.334683 9.288651 3.821377 3.312139 5.839257 5.228976 4.487694 6.039788 5.733661 2.515292 3.837407 0.000000 2.708596 2.114725 4.259800 9.062534 3.355395 5.513127 6.543453 2.194338 2.900678 1.107463 2.917691 6.879819 7.839850 7.953526 8.766894 3.025088 2.790860 5.375284 4.301412 3.986933 5.152076 5.026648 3.091323 3.904035 1.811038 0.000000 2.603150 4.761803 2.136409 6.483570 3.434751 2.390966 3.878615 2.869497 2.183927 3.611650 1.101720 4.719673 4.929524 5.698054 5.862319 3.827337 4.734609 2.554119 4.552359 6.025255 5.879725 6.510644 3.829526 2.474977 4.257630 3.251200 0.000000 3.343775 4.305647 2.051431 6.709982 2.739348 3.736287 4.310142 2.885309 2.201906 2.921063 1.101553 4.587792 5.667901 5.597120 6.480813 4.383367 4.778609 3.274416 5.452338 6.090131 6.626986 6.901775 3.903153 3.091272 3.219377 2.366891 1.823537 0.000000 7.508343 9.021669 3.423102 2.777081 5.093024 4.317072 2.118695 6.896533 5.366224 7.571845 4.888020 1.108797 2.803584 2.176967 3.345164 8.895586 9.555215 3.205799 9.784751 10.958983 11.159203 11.692685 7.365104 5.242956 7.408848 7.469125 5.467264 5.292365 0.000000 6.520483 7.826524 2.259625 3.441703 4.295211 3.902836 2.116563 5.923915 4.481952 6.352019 3.665137 1.099996 3.426478 2.190035 3.873152 7.830939 8.394783 2.646084 8.777923 9.769941 10.098537 10.545897 6.594126 4.686938 6.233362 6.064046 4.314440 3.804372 1.797772 0.000000 6.644428 9.133619 3.919128 3.444418 6.148635 2.375634 2.106849 6.780304 5.479509 7.907130 4.886743 3.420301 1.102317 3.870311 2.196002 7.974725 9.094553 2.515410 8.348517 10.384712 9.738800 10.673631 7.276734 4.869590 8.247648 7.771206 4.676571 5.746349 3.796164 4.212536 0.000000 7.587335 9.776372 4.272298 2.770688 6.187012 3.557592 2.118393 7.388393 5.932469 8.455142 5.529946 2.802342 1.108192 3.336517 2.176952 8.986406 9.961539 3.147302 9.555118 11.320458 10.965928 11.775988 7.771876 5.359014 8.570856 8.416418 5.660556 6.309043 2.657234 3.800832 1.799465 0.000000 7.916065 9.561875 3.892019 2.124303 6.535992 4.581002 2.776150 7.701967 6.346777 8.143252 5.160008 2.186188 3.308379 1.111669 2.686709 9.169259 9.907213 3.637038 9.867475 11.211241 11.172176 11.792100 8.509770 6.448453 8.234305 7.627721 5.360678 5.276029 3.096440 2.492527 4.082606 4.018780 0.000000 8.950339 10.365054 4.683391 2.061806 6.862084 5.664516 3.426323 8.479319 7.029333 8.894581 6.101004 2.192775 3.878481 1.102230 3.341355 10.259326 10.890783 4.561105 11.093675 12.244869 12.422686 12.954427 9.158991 7.116679 8.776414 8.509002 6.546414 6.198172 2.477890 2.591308 4.905338 4.127742 1.808618 0.000000 9.046245 11.369180 5.658946 2.063417 8.133914 4.773726 3.428014 9.093052 7.697921 10.046005 6.892914 3.885768 2.191628 3.340311 1.101934 10.373666 11.433361 4.495477 10.770946 12.735989 12.144417 13.062109 9.660856 7.245898 10.280287 9.776703 6.789923 7.523709 4.139226 4.909040 2.602468 2.481891 3.667595 4.115528 0.000000 7.977754 10.221696 4.602752 2.126296 7.357698 3.919777 2.774175 8.108388 6.793559 8.908808 5.724996 3.309742 2.185146 2.686018 1.111265 9.242810 10.264796 3.583955 9.646690 11.532208 10.983369 11.860005 8.833331 6.530496 9.218234 8.489379 5.536562 6.223989 4.022732 4.080384 2.500852 3.097242 2.474796 3.668771 1.808281 0.000000 4.399874 5.161041 2.407339 6.505894 0.991523 4.103351 4.020491 3.254284 2.005504 3.787579 2.575633 4.067833 5.307044 5.535558 6.470815 5.620304 5.924578 3.395888 6.815821 7.312564 8.051672 8.265903 3.567469 2.431791 3.450912 4.070524 3.592518 2.883343 4.141954 3.445954 5.596390 5.434081 5.789482 5.967704 7.399953 6.707096 0.000000 2.611215 4.637105 6.346433 10.384572 6.246165 5.535206 7.758038 4.051332 4.897405 4.795250 5.093075 8.872572 8.371639 9.859516 9.419147 2.157630 3.436109 6.408190 1.094625 3.927083 2.194098 3.453259 4.356199 4.803728 5.844205 4.859967 4.334235 5.560037 9.491463 8.589431 7.673925 8.993228 9.502178 10.790924 10.100151 9.030679 6.901197 0.000000 4.635767 2.611852 8.314844 13.161772 6.799136 8.877493 10.464478 4.791890 6.292891 4.046686 6.857387 11.034659 11.573082 12.178609 12.647482 3.433527 2.157445 9.158238 3.927064 1.094570 3.453482 2.193643 4.798751 6.884723 4.625105 4.354254 6.808955 6.626462 11.543432 10.312345 11.246837 12.091807 11.848816 12.805620 13.558894 12.339143 7.751696 5.021145 0.000000 4.592202 5.335346 8.643278 12.830424 8.193439 8.040581 10.220801 5.821381 7.005747 6.095359 7.270395 11.264346 10.883231 12.233474 11.887743 3.430532 3.920798 8.857824 2.172483 3.444091 1.094811 2.184149 5.965988 7.073723 7.116727 6.170953 6.598457 7.506073 11.901702 10.882598 10.188042 11.517377 11.805363 13.129418 12.578212 11.435591 8.979176 2.527766 4.363970 0.000000 5.333440 4.592552 9.447642 14.056204 8.409145 9.426631 11.370096 6.094733 7.543227 5.817687 7.968894 12.189133 12.269401 13.246271 13.311196 3.917249 3.431952 9.999940 3.443435 2.172282 2.183699 1.094882 6.126709 7.886070 6.651333 5.984733 7.580091 7.935163 12.781040 11.613715 11.737056 12.862284 12.834190 14.014687 14.120360 12.900397 9.319457 4.363789 2.526988 2.520658 0.000000 C15H19NO6 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 0 290.1635999999998 AuxInfo=1/0/N:22,21,20,19,12,13,14,15,11,10,9,17,16,8,18,7,5,6,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,18.1/rA:41OOOOOO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s5s8;s2s8;s3s9;s7;s7;s4s12;s4s13;s1;s2s16;s3s6s7;s16;s17;s19;s20s21;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8130071 0.0966374 0.0897123 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= 14535 NPrTT= 74439 LenC2= 11608 LenP2D= 36252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.95D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.38076391614 -1087.27763287769 0.103131038456 -1087.60114154953 -0.323508671842 -1087.57749371139 0.023647838140 -1087.67508937092 -0.097595659531 -1087.71537612355 -0.040286752630 -1087.71608987173 -0.000713748181 -1087.71630977137 -0.000219899636 -1087.71633089533 -0.000021123960 -1087.71628206144 0.000048833885 -1087.71628128284 0.000000778608 -1087.71628312820 -0.000001845364 -1087.71628495636 -0.000001828162 -1087.71628518132 -0.000000224962 -1087.71628518872 -0.000000007396 -1087.71628518880 -0.000000000075 -1087.71628518881 -0.000000000016 -1087.71628519 17 1.082696262685e+03 -6.123250033347e+03 2.163027235744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 670000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.39D+02 7.84D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.28D+02 2.24D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.46D-01 7.31D-02. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.56D-04 1.20D-03. 90 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.30D-08 1.66D-05. 12 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.36D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.45D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.921 16.874 186.453 -12.213 7.176 117.179 389.069 31.021 367.373 -28.791 21.648 190.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4436.600S Mon Nov 6 23:38:24 2017 -18.81416 -18.79768 -18.79423 -18.77668 -18.77414 -18.75348 -14.05190 -10.05292 -9.97381 -9.97091 -9.96316 -9.96285 -9.96186 -9.95959 -9.95951 -9.95764 -9.95206 -9.94812 -9.90431 -9.90382 -9.90243 -9.90208 -1.01576 -0.98978 -0.95580 -0.95132 -0.94624 -0.93057 -0.87645 -0.77880 -0.73305 -0.72410 -0.69647 -0.68263 -0.66596 -0.64725 -0.62172 -0.61009 -0.57578 -0.56137 -0.55199 -0.51966 -0.50625 -0.50386 -0.49128 -0.46610 -0.46386 -0.44537 -0.44318 -0.44185 -0.44123 -0.42947 -0.42081 -0.41294 -0.40467 -0.39963 -0.39157 -0.38460 -0.38320 -0.38058 -0.37425 -0.37021 -0.35699 -0.35034 -0.34341 -0.33679 -0.33009 -0.32503 -0.32020 -0.31260 -0.30166 -0.28927 -0.27824 -0.27469 -0.26645 -0.26050 -0.24187 -0.23793 -0.23017 -0.20838 -0.20747 -0.18531 -0.03332 -0.02281 -0.01826 0.00033 0.02825 0.04156 0.05432 0.06953 0.07732 0.08123 0.08626 0.09277 0.09691 0.10138 0.10673 0.11396 0.11805 0.12394 0.12869 0.13429 0.13918 0.14138 0.14283 0.14793 0.15150 0.15168 0.15996 0.16106 0.16258 0.16719 0.16896 0.17991 0.18997 0.19150 0.19273 0.20081 0.20687 0.21715 0.22043 0.22607 0.23898 0.24756 0.25557 0.25710 0.26242 0.27174 0.27767 0.27919 0.28301 0.29854 0.30306 0.30482 0.31946 0.32240 0.33032 0.33522 0.33814 0.34253 0.34925 0.35480 0.36182 0.36436 0.36819 0.37728 0.38137 0.38247 0.38729 0.39303 0.39801 0.40689 0.41165 0.41559 0.42018 0.42649 0.43055 0.44083 0.44860 0.45903 0.46880 0.47838 0.49184 0.49371 0.49780 0.51524 0.52380 0.54022 0.56331 0.61021 0.61623 0.62592 0.63015 0.64161 0.64478 0.65766 0.67023 0.67811 0.70032 0.71280 0.74362 0.76923 0.80031 0.80685 0.82179 0.83888 0.84815 0.85062 0.86145 0.86254 0.87134 0.88456 0.88952 0.89721 0.91084 0.92464 0.93594 0.93683 0.94670 0.94929 0.96343 0.97943 0.99431 0.99588 1.01619 1.02986 1.03999 1.06341 1.07152 1.08499 1.10149 1.11241 1.11734 1.12916 1.13640 1.14584 1.15571 1.17981 1.19251 1.19882 1.21169 1.22529 1.26303 1.28715 1.32196 1.33624 1.37207 1.41786 1.46350 1.46776 1.66553 1.67484 1.71482 1.72032 1.77857 1.81646 22.28849 22.35170 22.44552 22.46027 22.52284 22.52706 22.53980 22.57118 22.57878 22.59875 22.62464 22.62849 22.63371 22.66837 22.77255 31.48205 41.49451 41.50265 41.50853 41.54354 41.55888 41.57016 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 O O O O O O N 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 -0.299841 -0.258949 -0.331548 -0.245597 -0.467128 -0.285580 -0.160890 -0.058170 -0.126472 -0.355702 -0.361903 -0.372358 -0.365208 -0.291849 -0.295130 0.246174 0.248235 0.314323 -0.373331 -0.377020 -0.226876 -0.224950 0.273297 0.262132 0.264691 0.216507 0.270335 0.239774 0.226670 0.255429 0.259996 0.230843 0.197906 0.225449 0.226631 0.201524 0.360406 0.251882 0.249163 0.228599 0.228537 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 O O O O O O N C C C C C C C C C C C C C C C -0.299841 -0.258949 -0.331548 -0.245597 -0.106722 -0.285580 -0.160890 0.215127 0.135661 0.125496 0.148205 0.109741 0.125630 0.131506 0.133025 0.246174 0.248235 0.314323 -0.121449 -0.127858 0.001723 0.003587 0.00000 -1.11788915e+00 -2.90646197e-01 -3.81195330e-01 2.57921186e+02 1.68742691e+01 1.86453489e+02 -1.22131451e+01 7.17559162e+00 1.17179082e+02 -4.8193 -0.0009 -0.0008 0.0006 2.2787 15.5341 21.7222 22.9006 35.9348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0062 22.6485 35.0272 49.8822 61.8976 70.9360 101.9585 109.3096 145.9094 156.1345 173.0391 229.2672 232.8683 260.5154 280.8244 290.8168 301.4820 340.7321 362.4936 379.9609 397.4010 399.5275 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