Gaussian 09 GINC-KIMIK2026 CBGUSER 000272811 EM64L-G09RevD.01 14-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 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32429.inp" -scrdir="/scratch/" chk=000272811.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272811 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 16 16 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 12 14 11 12 13 6 7 11 21 8 12 22 9 23 24 10 25 26 10 27 28 29 30 14 31 32 15 16 17 18 33 19 34 20 35 20 36 37 1.2032 1.2038 1.209 1.4378 1.4363 1.4684 1.5543 1.5398 1.5359 1.1115 1.5296 1.5335 1.1227 1.5295 1.1154 1.1075 1.5306 1.1089 1.1117 1.5322 1.1073 1.1065 1.1062 1.109 1.5336 1.1173 1.1185 1.4944 1.4016 1.4029 1.3973 1.0899 1.3975 1.0924 1.3995 1.0891 1.3985 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 4 2 2 4 4 4 4 14 14 31 3 3 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 13 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 4 5 5 4 6 6 14 31 32 31 32 32 13 15 15 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 112.677 122.4741 123.1397 114.9576 104.0762 110.3378 106.2926 109.8804 111.0861 116.5459 104.5116 108.2982 112.8934 107.6382 106.4565 112.2445 109.9847 109.2656 108.9016 110.5682 105.6667 113.6098 108.7657 109.0563 109.3648 109.7288 106.0336 109.9782 109.6516 110.5375 110.1774 110.3784 106.0491 110.5106 109.8656 110.0595 110.4086 110.0024 105.8962 123.4861 129.8176 106.6959 123.4673 130.0723 106.2999 111.4729 109.1194 109.3644 109.9994 109.4571 107.3331 122.3914 122.6389 114.9522 121.6118 118.3499 120.0297 119.8307 120.5032 119.6606 119.9383 119.635 120.426 120.1064 119.9081 119.9854 119.98 119.9086 120.1106 120.1066 119.9203 119.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 12 12 12 22 22 22 5 5 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 31 31 32 32 3 3 13 13 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 5 1 5 2 6 2 6 14 31 32 14 31 32 8 12 22 8 12 22 8 12 22 9 23 24 9 23 24 9 23 24 1 4 1 4 1 4 10 25 26 10 25 26 10 25 26 2 4 2 4 2 4 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 3 15 3 15 3 15 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 173.7052 -6.0902 -20.7762 159.4284 174.7065 -9.4848 9.2991 -174.8922 -77.4327 44.2584 161.3919 86.5722 -151.7367 -34.6032 -33.3399 92.0054 -154.8035 -149.1706 -23.8254 89.3657 91.5869 -143.0679 -29.8768 43.0402 -78.3696 166.0677 157.592 36.1822 -79.3805 -82.1253 156.4649 40.9022 -161.0809 18.6969 77.15 -103.0721 -42.3491 137.4287 38.1965 -83.8559 160.9312 -82.8023 155.1452 39.9323 160.0076 37.9552 -77.2577 -163.841 20.7289 -36.2213 148.3485 81.6637 -93.7664 -58.1232 -179.424 64.0077 63.9053 -57.3956 -173.9638 179.5857 58.2848 -58.2834 -52.7666 -174.8423 68.9283 68.9531 -53.1226 -169.352 -175.1304 62.7939 -53.4355 63.0626 -175.1814 -58.666 -175.9517 -54.1958 62.3197 -59.1625 62.5934 179.1088 2.5127 -176.0017 -118.6669 62.8187 123.6341 -54.8803 138.7387 -40.2006 -42.751 138.3097 -179.5683 -0.4268 -0.6464 178.495 -179.9679 0.3277 1.0754 -178.629 -0.1381 179.7394 -179.2869 0.5906 -0.7182 179.6166 178.9839 -0.6813 0.4958 -179.7401 -179.3816 0.3825 -0.0659 -179.8298 179.5986 -0.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10485 LenP2D= 33924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00456 0.00484 0.00566 0.00641 0.00751 0.00823 0.01235 0.01498 0.01724 0.02053 0.02084 0.02095 0.02102 0.02107 0.02109 0.02111 0.02116 0.02195 0.02346 0.03195 0.03316 0.03638 0.03885 0.04178 0.04299 0.04562 0.04728 0.04855 0.05264 0.05313 0.05440 0.05628 0.05923 0.06517 0.06551 0.07340 0.07848 0.07920 0.07993 0.08203 0.08402 0.09798 0.10004 0.11979 0.12274 0.13064 0.14837 0.15899 0.15999 0.16001 0.16003 0.16102 0.17422 0.19175 0.21977 0.22000 0.22208 0.22508 0.23555 0.24493 0.24634 0.24856 0.24927 0.25025 0.25622 0.27170 0.27925 0.28030 0.28317 0.28389 0.28541 0.29132 0.29323 0.29746 0.31358 0.31768 0.31832 0.32064 0.32395 0.32425 0.32707 0.32720 0.32856 0.32894 0.32991 0.33003 0.33472 0.34548 0.34841 0.34904 0.34940 0.34962 0.36406 0.36657 0.39201 0.41647 0.41998 0.45513 0.45808 0.45950 0.47653 0.81735 1.01227 1.02559 RFO step: Lambda=-1.07574470D-07. 1 2 0.00131184 0.00000071 0.00000035 0.00000013 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 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 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 D110 D111 D112 D113 D114 2.36892 2.36945 2.38491 2.68625 2.67653 2.74679 2.94784 2.95925 2.89511 2.08436 2.91930 2.90614 2.09979 2.91716 2.09352 2.08808 2.91911 2.09393 2.09031 2.91995 2.09099 2.09744 2.09076 2.09459 2.92947 2.08986 2.08826 2.82723 2.68719 2.68767 2.66572 2.06948 2.66037 2.06930 2.67323 2.06963 2.67679 2.06971 2.07056 1.96988 2.15151 2.15264 1.97919 1.80824 1.95813 1.86792 1.91369 1.93215 2.04750 1.80554 1.88541 1.99970 1.88355 1.82754 1.95589 1.90342 1.89065 1.89651 1.94753 1.86740 1.97534 1.89273 1.89066 1.89870 1.93249 1.87070 1.92189 1.90492 1.92658 1.92796 1.91412 1.86772 1.93079 1.90785 1.91984 1.93177 1.90586 1.86670 2.16184 2.25249 1.86695 2.16774 2.24791 1.86596 1.94226 1.89654 1.89626 1.90795 1.91266 1.90783 2.09857 2.12848 2.05614 2.13692 2.06425 2.08201 2.09828 2.10660 2.07831 2.10133 2.06206 2.11980 2.09576 2.09351 2.09392 2.09414 2.09475 2.09430 2.09485 2.09344 2.09490 3.06304 -0.13961 -0.21939 2.86114 3.05102 -0.14628 0.05037 3.13626 -1.45195 0.64974 2.72390 1.53420 -2.64729 -0.57314 -0.62993 1.59032 -2.76194 -2.64847 -0.42821 1.50271 1.55002 -2.51291 -0.58199 0.78953 -1.31102 2.94559 2.77242 0.67188 -1.35470 -1.41417 2.76847 0.74189 -2.84974 0.35715 1.33741 -1.73888 -0.74733 2.45956 0.69404 -1.41441 2.84399 -1.42831 2.74643 0.72164 2.82701 0.71855 -1.30623 -2.84041 0.36031 -0.59045 2.61026 1.46946 -1.61302 -1.03107 3.13298 1.08487 1.07349 -1.04565 -3.09376 3.12835 1.00921 -1.03890 -0.90922 -3.04071 1.19779 1.19585 -0.93564 -2.98033 -3.03591 1.11579 -0.92890 1.08969 -3.07609 -1.02562 -3.08816 -0.97075 1.07972 -1.03368 1.08373 3.13421 0.03582 -3.10671 -2.05913 1.08153 2.13350 -1.00903 3.13839 -0.00459 -0.00225 3.13795 3.13864 -0.00296 -0.00155 3.14004 -3.13872 0.00215 0.00152 -3.14079 0.00042 -3.14074 -3.14117 0.00086 -0.00037 3.14081 -3.14122 -0.00004 0.00075 -3.14087 -3.14128 0.00029 -0.00077 3.14084 3.14123 -0.00034 0.00014 0.00013 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 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-0.00032 -0.00029 -0.00032 -0.00022 -0.00019 -0.00022 -0.00011 -0.00009 -0.00006 -0.00004 -0.00019 -0.00017 0.00004 0.00002 -0.00002 0.00008 0.00006 0.00002 0.00003 0.00001 -0.00002 0.00011 0.00008 0.00009 0.00008 0.00005 0.00007 0.00016 0.00013 0.00015 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 -0.00175 -0.00172 -0.00205 -0.00203 -0.00205 -0.00203 0.00100 0.00076 0.00097 0.00073 -0.00017 -0.00007 0.00006 0.00017 0.00014 0.00018 -0.00008 -0.00005 -0.00002 0.00009 -0.00012 -0.00001 0.00006 0.00008 0.00002 0.00005 -0.00001 0.00003 -0.00011 -0.00008 -0.00001 -0.00005 -0.00004 -0.00008 0.00013 0.00013 0.00009 -0.00002 -0.00004 0.00001 0.00003 0.00009 0.00003 -0.00001 0.00001 0.00001 0.00008 0.00007 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00005 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00014 0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00007 0.00000 -0.00004 -0.00001 0.00009 -0.00004 0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00006 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00004 0.00000 0.00002 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00007 0.00003 0.00001 -0.00006 0.00004 0.00009 -0.00004 -0.00012 0.00027 -0.00030 0.00010 -0.00016 0.00006 0.00010 0.00002 0.00005 -0.00007 0.00005 -0.00001 -0.00004 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00016 -0.00013 0.00079 0.00050 0.00022 0.00011 -0.00040 -0.00052 0.00070 0.00107 0.00109 0.00139 0.00175 0.00178 0.00006 0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00005 -0.00006 -0.00010 -0.00005 -0.00002 -0.00006 -0.00001 -0.00022 0.00009 -0.00024 0.00007 -0.00025 0.00006 -0.00007 -0.00003 -0.00007 -0.00008 -0.00004 -0.00007 -0.00003 0.00001 -0.00003 -0.00016 -0.00004 -0.00012 0.00000 -0.00019 -0.00007 0.00006 0.00000 0.00000 0.00011 0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00007 0.00006 0.00010 0.00004 0.00003 0.00006 0.00010 0.00009 0.00012 -0.00006 -0.00005 -0.00007 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00119 -0.00152 -0.00138 -0.00171 -0.00148 -0.00181 0.00034 0.00009 0.00068 0.00042 -0.00011 0.00003 0.00015 0.00029 0.00015 0.00023 -0.00010 -0.00002 -0.00011 0.00004 -0.00025 -0.00010 0.00000 0.00003 -0.00008 -0.00005 0.00002 0.00007 -0.00013 -0.00009 0.00004 -0.00001 0.00001 -0.00004 2.36904 2.36958 2.38500 2.68623 2.67650 2.74681 2.94787 2.95934 2.89514 2.08435 2.91931 2.90615 2.09987 2.91723 2.09352 2.08805 2.91913 2.09390 2.09031 2.92000 2.09100 2.09739 2.09076 2.09456 2.92947 2.08983 2.08840 2.82725 2.68717 2.68770 2.66569 2.06946 2.66036 2.06927 2.67317 2.06962 2.67676 2.06969 2.07054 1.96985 2.15155 2.15271 1.97919 1.80820 1.95812 1.86800 1.91365 1.93216 2.04755 1.80553 1.88544 1.99968 1.88349 1.82753 1.95589 1.90344 1.89064 1.89653 1.94754 1.86734 1.97534 1.89272 1.89063 1.89868 1.93251 1.87075 1.92191 1.90496 1.92657 1.92798 1.91405 1.86771 1.93083 1.90783 1.91983 1.93176 1.90586 1.86668 2.16186 2.25242 1.86698 2.16775 2.24785 1.86601 1.94235 1.89650 1.89614 1.90822 1.91236 1.90793 2.09841 2.12854 2.05624 2.13694 2.06430 2.08194 2.09833 2.10659 2.07826 2.10135 2.06201 2.11982 2.09576 2.09351 2.09391 2.09415 2.09474 2.09430 2.09484 2.09340 2.09494 3.06320 -0.13974 -0.21860 2.86164 3.05125 -0.14617 0.04997 3.13573 -1.45125 0.65081 2.72499 1.53559 -2.64554 -0.57136 -0.62987 1.59039 -2.76187 -2.64849 -0.42823 1.50269 1.55002 -2.51291 -0.58198 0.78946 -1.31113 2.94554 2.77236 0.67177 -1.35475 -1.41419 2.76841 0.74189 -2.84996 0.35724 1.33717 -1.73881 -0.74758 2.45962 0.69397 -1.41445 2.84392 -1.42839 2.74638 0.72157 2.82697 0.71856 -1.30625 -2.84057 0.36027 -0.59057 2.61027 1.46926 -1.61309 -1.03100 3.13298 1.08486 1.07360 -1.04560 -3.09372 3.12841 1.00920 -1.03891 -0.90915 -3.04065 1.19788 1.19588 -0.93561 -2.98027 -3.03581 1.11588 -0.92878 1.08963 -3.07614 -1.02569 -3.08814 -0.97072 1.07973 -1.03370 1.08371 3.13416 0.03463 -3.10823 -2.06051 1.07982 2.13202 -1.01084 3.13874 -0.00450 -0.00157 3.13838 3.13853 -0.00292 -0.00139 3.14033 -3.13857 0.00238 0.00143 -3.14081 0.00031 -3.14070 -3.14142 0.00076 -0.00037 3.14084 -3.14130 -0.00010 0.00077 -3.14080 -3.14142 0.00020 -0.00074 3.14083 3.14124 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000017 0.005544 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.703998e-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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 12 14 11 12 13 6 7 11 21 8 12 22 9 23 24 10 25 26 10 27 28 29 30 14 31 32 15 16 17 18 33 19 34 20 35 20 36 37 1.2536 1.2539 1.262 1.4215 1.4164 1.4535 1.5599 1.566 1.532 1.103 1.5448 1.5379 1.1112 1.5437 1.1078 1.105 1.5447 1.1081 1.1061 1.5452 1.1065 1.1099 1.1064 1.1084 1.5502 1.1059 1.1051 1.4961 1.422 1.4223 1.4106 1.0951 1.4078 1.095 1.4146 1.0952 1.4165 1.0952 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 4 2 2 4 4 4 4 14 14 31 3 3 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 13 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 4 5 5 4 6 6 14 31 32 31 32 32 13 15 15 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 112.866 123.2724 123.3369 113.399 103.6044 112.1927 107.0237 109.6463 110.7042 117.3129 103.4499 108.026 114.5742 107.9193 104.7102 112.0642 109.0579 108.3261 108.6619 111.5853 106.9939 113.1785 108.4457 108.3271 108.7878 110.7233 107.1831 110.1161 109.1436 110.3848 110.4641 109.6708 107.0128 110.6264 109.3117 109.9985 110.6821 109.1977 106.9541 123.8643 129.0581 106.9684 124.2024 128.7955 106.9118 111.2834 108.6638 108.6476 109.3174 109.5871 109.3106 120.2393 121.9527 117.808 122.4367 118.273 119.2902 120.2226 120.6992 119.0782 120.3975 118.1471 121.4554 120.0782 119.9492 119.9727 119.9854 120.0202 119.9943 120.0261 119.9451 120.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 12 12 12 22 22 22 5 5 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 31 31 32 32 3 3 13 13 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 5 1 5 2 6 2 6 14 31 32 14 31 32 8 12 22 8 12 22 8 12 22 9 23 24 9 23 24 9 23 24 1 4 1 4 1 4 10 25 26 10 25 26 10 25 26 2 4 2 4 2 4 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 3 15 3 15 3 15 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 175.4993 -7.9992 -12.5702 163.9313 174.8107 -8.3812 2.8863 179.6943 -83.1903 37.2275 156.0679 87.9034 -151.6788 -32.8384 -36.0925 91.1188 -158.2475 -151.7461 -24.5349 86.0989 88.8096 -143.9791 -33.3454 45.2367 -75.1156 168.77 158.848 38.4956 -77.6187 -81.0259 158.6217 42.5074 -163.2781 20.4633 76.628 -99.6306 -42.819 140.9224 39.7655 -81.0399 162.9486 -81.836 157.3586 41.3472 161.9755 41.17 -74.8414 -162.7434 20.644 -33.8303 149.5571 84.1936 -92.419 -59.0758 179.5065 62.1583 61.5065 -59.9112 -177.2594 179.2411 57.8234 -59.5248 -52.0945 -174.2199 68.6282 68.5169 -53.6084 -170.7604 -173.9446 63.9301 -53.2219 62.4344 -176.247 -58.7635 -176.9386 -55.62 61.8635 -59.2253 62.0932 179.5767 2.0523 -178.0012 -117.9794 61.967 122.2405 -57.8131 179.8167 -0.263 -0.1288 179.7915 179.8308 -0.1695 -0.0886 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85922 0.97396 0.82783 1.26354 1.07317 1.07952 0.37844 0.22956 0.34476 1.13243 0.85922 0.97409 0.82635 1.27665 1.10562 1.03365 0.38285 0.26506 0.31165 1.13245 0.85919 0.97361 0.85545 1.26867 1.00721 1.12627 0.34432 0.32620 0.27352 1.15929 0.83090 0.82843 0.71231 0.95070 1.02502 1.08884 0.10003 0.15885 0.34222 1.17428 0.81404 0.72053 0.63296 0.87871 0.88987 0.87392 0.13056 0.11064 0.01392 1.17427 0.81402 0.71808 0.63847 0.86591 0.88964 0.88843 0.08769 0.02959 0.13361 1.17426 0.81419 0.72100 0.64959 0.91620 0.90234 0.85123 0.16655 0.14576 0.11842 1.17426 0.81424 0.72143 0.64522 0.90162 0.87645 0.89449 0.18498 0.11662 0.12011 1.17427 0.81425 0.72296 0.62236 0.89136 0.86993 0.90611 0.14725 0.07216 0.15970 1.17427 0.81426 0.72264 0.62640 0.92255 0.88935 0.85591 0.21309 0.13183 0.05292 1.17455 0.81389 0.79598 0.25768 0.90091 0.83595 0.74994 0.09720 0.09261 0.13916 1.17456 0.81396 0.79543 0.24954 0.91425 0.81239 0.76130 0.09403 0.09182 0.14419 1.17426 0.81418 0.72931 0.69083 0.76925 0.96150 0.93312 0.07240 0.19300 0.17100 1.17456 0.81372 0.79603 0.32965 0.93041 0.71854 0.84603 0.04187 0.15689 0.05926 1.17432 0.81385 0.75490 0.43136 0.90607 0.91052 0.81168 -0.11256 -0.18198 0.15532 1.17436 0.81400 0.75379 0.54331 0.93195 0.91922 0.77787 0.05291 0.16946 0.22087 1.17438 0.81398 0.75519 0.55061 0.93737 0.91602 0.76584 0.09090 0.16361 0.20835 1.17438 0.81411 0.75571 0.51459 0.92848 0.91500 0.77882 0.03904 0.10233 0.21944 1.17439 0.81411 0.75661 0.51277 0.92491 0.91847 0.77827 -0.00491 0.12673 0.22208 1.17441 0.81412 0.75889 0.51882 0.94950 0.89596 0.76826 0.14754 -0.00027 0.19881 0.51126 0.22753 0.50585 0.23165 0.50732 0.24136 0.51368 0.25541 0.51435 0.28005 0.50888 0.25310 0.51419 0.27711 0.51492 0.29414 0.51526 0.27501 0.51228 0.27115 0.50011 0.23221 0.49707 0.21966 0.51881 0.24716 0.51388 0.22275 0.51810 0.24428 0.51795 0.24297 0.51789 0.24352 1.0051 0.1913 -0.7175 1.2497 -86.0701 -122.6685 -122.4726 -0.8012 -1.1832 9.3585 24.3336 -12.2648 -12.0689 -0.8012 -1.1832 9.3585 85.7655 0.7721 22.2478 37.8765 -6.2908 2.3217 -3.2640 -21.5536 11.1709 6.2157 -6196.2599 -1150.4163 -850.2466 139.8137 -6.8722 74.8939 16.4610 -78.9476 -6.6437 -1268.4111 -1354.3830 -332.2856 64.4347 -13.1017 49.1069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682024 0.000000 3.654104 3.710666 0.000000 2.361788 2.361100 2.726563 0.000000 2.517700 3.647553 4.003268 2.374640 0.000000 3.647326 2.520607 4.311241 2.374521 1.559929 0.000000 3.200924 4.333562 3.712103 3.249228 1.565967 2.612634 0.000000 5.025005 3.073174 5.057417 3.716570 2.651671 1.544827 3.019499 0.000000 4.697020 4.743050 4.739189 4.367591 2.579030 2.976395 1.543695 2.540746 0.000000 5.297387 3.811497 4.721777 4.231562 3.023349 2.578989 2.532045 1.544727 1.545170 0.000000 1.253576 3.555869 3.255487 1.421503 1.532025 2.429968 2.490805 3.822865 3.851302 4.204301 0.000000 3.553342 1.253860 3.352513 1.416361 2.431946 1.537861 3.291761 2.593743 3.932497 3.347511 2.364623 0.000000 2.933033 2.925913 2.442632 1.453539 3.762218 3.781814 4.419123 5.027219 5.601425 5.426376 2.529936 2.526194 0.000000 3.584185 3.583479 1.262042 2.480266 4.386094 4.562965 4.506826 5.542525 5.641633 5.523921 3.303039 3.342382 1.550207 0.000000 4.764261 4.714625 2.414452 3.856545 5.865326 6.013479 5.952195 6.969730 7.076471 6.924915 4.691425 4.699112 2.608718 1.496108 0.000000 5.317415 5.231002 3.704454 4.425692 6.648955 6.699673 6.996767 7.784070 8.174234 7.963126 5.340766 5.309118 2.986912 2.557857 1.422000 0.000000 5.735495 5.693169 2.843509 4.985230 6.737809 6.961098 6.518957 7.739887 7.540653 7.435169 5.696503 5.723224 3.905564 2.505385 1.422254 2.454340 0.000000 6.618912 6.514257 4.869938 5.835487 8.041629 8.096558 8.318690 9.139628 9.483355 9.262578 6.724000 6.685359 4.397379 3.843140 2.455891 1.410640 2.827958 0.000000 6.957190 6.888880 4.250978 6.268324 8.113081 8.311911 7.919264 9.099923 8.941304 8.811083 7.007740 7.016580 5.064494 3.807192 2.455811 2.830409 1.407809 2.452132 0.000000 7.341229 7.245462 5.089945 6.627296 8.689257 8.813688 8.724397 9.730002 9.825442 9.640757 7.451551 7.432027 5.263951 4.330833 2.835399 2.447704 2.445743 1.414612 1.416494 0.000000 2.809438 4.555266 5.023242 3.248366 1.102994 2.224811 2.197794 3.174927 2.999316 3.663948 2.181409 3.346602 4.607960 5.352064 6.801204 7.503700 7.707511 8.894984 9.065280 9.596300 0.000000 3.965562 2.947336 5.192691 2.845402 2.177340 1.111162 3.518781 2.162743 3.869333 3.494742 2.871568 2.113654 4.191684 5.244981 6.636635 7.133582 7.712031 8.531963 9.018713 9.383105 2.395999 0.000000 3.229504 4.019310 2.705107 2.966136 2.193744 2.977275 1.107846 3.416509 2.169049 2.767092 2.547115 3.130359 3.875340 3.648805 5.042217 6.190593 5.494655 7.462781 6.894945 7.767409 3.079714 4.000374 0.000000 3.147848 5.336752 4.217435 3.918289 2.182044 3.537123 1.104963 4.025628 2.204305 3.507213 2.857605 4.230955 4.977756 5.008950 6.379123 7.421588 6.880755 8.704252 8.246279 9.069825 2.406356 4.298293 1.778712 0.000000 5.534929 4.028617 6.059579 4.526705 3.064386 2.167373 3.515075 1.108059 2.839553 2.171750 4.411632 3.492926 5.909419 6.533022 7.982761 8.757116 8.786042 10.132224 10.154996 10.766428 3.211752 2.356923 4.162869 4.357509 0.000000 5.732144 2.698673 5.345604 4.041922 3.551093 2.164413 3.979313 1.106144 3.505690 2.195221 4.485460 2.695487 5.190706 5.720339 7.049057 7.783814 7.829702 9.094634 9.131865 9.702699 4.143728 2.575437 4.175770 5.034673 1.782006 0.000000 5.349227 5.528181 4.975828 5.149926 3.529437 4.020638 2.174314 3.505632 1.106503 2.192583 4.635174 4.803413 6.247863 6.034366 7.383966 8.592145 7.648509 9.833181 9.018927 10.024687 3.952315 4.958853 2.491301 2.520855 3.818351 4.358412 0.000000 5.081051 5.400158 5.721161 4.984463 2.849810 3.275790 2.192837 2.775302 1.109919 2.184965 4.298745 4.526793 6.322084 6.540755 8.005878 9.034742 8.547800 10.376249 9.953254 10.790340 2.859451 3.919468 3.096117 2.552352 2.623012 3.814592 1.781834 0.000000 6.383997 4.612741 5.682607 5.305306 4.053630 3.521525 3.500304 2.177305 2.195267 1.106382 5.298888 4.322205 6.477195 6.525697 7.882252 8.940724 8.310825 10.209821 9.661358 10.534921 4.563550 4.301161 3.760833 4.365931 2.456099 2.551557 2.515861 2.546577 0.000000 5.285191 3.398989 3.955870 3.974744 3.360997 2.904096 2.753091 2.187663 2.177723 1.108408 4.203127 3.138407 4.952292 4.817713 6.131523 7.231133 6.535812 8.470914 7.884197 8.759301 4.226684 3.936363 2.524205 3.770782 3.089279 2.495012 2.533945 3.096666 1.779847 0.000000 2.627150 3.910569 3.139500 2.089172 4.142637 4.418357 4.898966 5.803788 6.230986 6.250399 2.687274 3.371539 1.105907 2.181837 2.893991 2.959569 4.226211 4.301099 5.251707 5.283584 4.804601 4.675180 4.458997 5.259522 6.584876 6.065084 6.885683 6.861512 7.332495 5.872370 0.000000 3.916602 2.615883 3.165160 2.088330 4.451437 4.100868 5.220088 5.249151 6.240152 5.814228 3.387456 2.664222 1.105061 2.184692 2.867835 2.907454 4.207778 4.246204 5.221286 5.238188 5.291616 4.372590 4.696684 5.897108 6.144905 5.186184 6.935696 6.950286 6.797294 5.304297 1.803457 0.000000 4.992888 4.902199 4.057439 4.049005 6.352427 6.326540 6.939855 7.519248 8.143242 7.903824 5.001715 4.949877 2.614470 2.802012 2.193498 1.095121 3.453588 2.165818 3.925435 3.433655 7.128748 6.603511 6.266113 7.390443 8.427875 7.503101 8.689435 8.915038 8.907449 7.280608 2.417609 2.354695 0.000000 5.713972 5.702334 2.485744 5.028456 6.468938 6.762281 6.009914 7.391475 6.927246 6.884764 5.609933 5.665214 4.211348 2.670797 2.165933 3.435969 1.095028 3.922685 2.188589 3.448309 7.458357 7.626000 4.933790 6.348442 8.434847 7.543057 6.905137 7.970921 7.704972 5.955546 4.655305 4.651881 4.346542 0.000000 7.236458 7.116574 5.837971 6.476387 8.744544 8.747222 9.158258 9.850011 10.347789 10.096860 7.381446 7.324513 5.023836 4.729796 3.447920 2.175301 3.923157 1.095203 3.444289 2.179129 9.544539 9.071729 8.360271 9.544716 10.810699 9.764330 10.761638 11.198568 11.054279 9.345065 4.802904 4.740960 2.489645 5.017878 0.000000 7.779125 7.717157 4.906454 7.158102 8.861139 9.098696 8.507499 9.784942 9.453699 9.353184 7.835812 7.855034 6.036206 4.678219 3.448006 3.925647 2.173548 3.444172 1.095241 2.181088 9.824895 9.871785 7.445874 8.794364 10.848870 9.826093 9.412615 10.495978 10.142823 8.385640 6.258965 6.233029 5.020656 2.527228 4.348547 0.000000 8.382032 8.276175 6.162416 7.710494 9.782330 9.901014 9.805524 10.806945 10.899733 10.706849 8.531433 8.505891 6.331853 5.426461 3.931092 3.439542 3.438117 2.179238 2.181833 1.095693 10.682165 10.456952 8.839297 10.131046 11.848565 10.752787 11.071190 11.872930 11.583186 9.805776 6.306632 6.258304 4.334817 4.357016 2.508698 2.512345 0.000000 0.7813664 0.1695524 0.1677740 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10440 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.00D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.758992268315 -898.597764720136 0.161227548178 -899.076615842569 -0.478851122432 -899.152885424581 -0.076269582012 -899.183164866771 -0.030279442190 -899.189046583017 -0.005881716245 -899.189901981928 -0.000855398911 -899.189924402839 -0.000022420912 -899.189929277011 -0.000004874172 -899.189938725833 -0.000009448822 -899.189938589234 0.000000136599 -899.189939037121 -0.000000447887 -899.189939130540 -0.000000093419 -899.189939154313 -0.000000023773 -899.189939155919 -0.000000001606 -899.189939156001 -0.000000000083 -899.189939155987 0.000000000014 -899.189939156 17 8.955928974753e+02 -5.149004878320e+03 1.828147828580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95454373e-01 7.52442773e-02 -2.82271011e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025837655 -0.064335218 0.030007401 0.025211026 0.060037440 -0.036445091 -0.043089258 0.029143525 0.053562143 0.000758629 0.003973698 0.005856374 -0.001725549 -0.009652462 -0.008402907 -0.002770157 -0.002577545 -0.004741586 0.005401376 0.000789028 0.014043577 -0.007359353 0.009453599 -0.008596434 -0.001855784 0.003271458 0.008003083 -0.001113580 0.007185257 0.002788749 -0.023077093 0.060630291 -0.038318230 -0.015644050 -0.066554495 0.034546819 -0.009174885 -0.008251662 -0.015096516 0.040180012 -0.025213244 -0.047825129 -0.010018534 0.000290283 0.001353678 -0.001519902 -0.007451914 -0.006502050 -0.002743004 0.009152015 0.005863589 0.005768257 -0.008300268 -0.002767551 0.001763431 0.009449063 0.003781198 0.011567071 0.000020735 -0.000465736 0.004694900 0.001547051 0.001516691 0.005539333 0.002746178 0.005301641 -0.003999585 -0.000278677 -0.002329516 0.000491709 -0.000562906 -0.002036684 0.000135803 -0.000080522 0.001531311 -0.000069530 -0.003176563 0.000486307 0.000830456 -0.000593627 0.000126921 -0.002052430 -0.000423966 -0.001944651 -0.000864654 0.000087407 -0.001206651 0.000502361 -0.001556106 0.000759091 -0.003348621 0.006315433 0.000933052 -0.003378321 -0.002946799 0.006841893 -0.001039971 -0.003470128 -0.001075508 -0.001989496 0.000821856 0.000304199 0.002429967 -0.003321202 -0.000938945 0.001777965 0.003539277 0.001103658 0.003943806 0.000293711 -0.000018191 0.066554495 0.017798546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.208419339476 -899.208440530057 -0.000021190581 -899.208440215297 0.000000314761 -899.208440661699 -0.000000446403 -899.208440697861 -0.000000036162 -899.208440703415 -0.000000005554 -899.208440703701 -0.000000000286 -899.208440703760 -0.000000000060 -899.208440703759 0.000000000001 -899.208440704 9 8.948004627881e+02 -5.121185354007e+03 1.814765857761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769554 -18.759645 -18.758568 -14.057364 -10.016406 -10.016074 -10.004433 -9.957404 -9.935364 -9.932311 -9.930410 -9.927565 -9.926690 -9.925587 -9.924995 -9.924605 -9.899399 -9.898105 -9.893592 -9.891204 -0.982901 -0.964450 -0.961163 -0.880907 -0.798219 -0.775416 -0.723797 -0.705900 -0.695867 -0.686482 -0.664891 -0.607859 -0.594236 -0.568595 -0.558758 -0.557532 -0.526121 -0.504770 -0.483593 -0.475772 -0.451636 -0.441943 -0.431718 -0.429839 -0.419072 -0.407086 -0.399578 -0.396502 -0.393409 -0.390757 -0.383786 -0.370782 -0.363149 -0.359040 -0.351333 -0.347123 -0.336817 -0.333929 -0.328776 -0.325330 -0.321731 -0.317549 -0.307432 -0.283798 -0.276077 -0.268212 -0.249042 -0.247571 -0.245602 -0.231164 -0.218766 -0.212380 -0.107983 -0.067539 -0.057114 -0.022287 -0.018363 0.068693 0.073843 0.089012 0.090740 0.093620 0.097350 0.105559 0.111331 0.115436 0.121409 0.125306 0.128091 0.133139 0.138954 0.143872 0.149466 0.158137 0.164655 0.170666 0.175339 0.178779 0.180460 0.193171 0.194622 0.197870 0.201472 0.203413 0.213474 0.223799 0.226361 0.228154 0.240651 0.253325 0.254311 0.260737 0.263964 0.269190 0.281907 0.288613 0.292569 0.297934 0.307428 0.311203 0.320266 0.324715 0.327098 0.332839 0.340358 0.346183 0.349881 0.356607 0.366739 0.369773 0.371278 0.375607 0.389969 0.394252 0.398465 0.401937 0.407772 0.414355 0.421386 0.424011 0.431724 0.449354 0.450386 0.456725 0.465984 0.472591 0.481499 0.486660 0.492527 0.497342 0.513949 0.518138 0.529254 0.543368 0.557709 0.570495 0.587637 0.595786 0.605627 0.614987 0.619007 0.653515 0.654331 0.671087 0.699167 0.711058 0.727961 0.742306 0.761929 0.767168 0.787748 0.816576 0.839727 0.844441 0.860160 0.865870 0.876560 0.895205 0.903618 0.920445 0.928719 0.939735 0.960342 0.966571 0.980289 0.991472 1.006645 1.030879 1.036422 1.040798 1.063763 1.079990 1.098812 1.114560 1.119742 1.123034 1.146178 1.160332 1.168524 1.181017 1.200671 1.238068 1.261444 1.274039 1.307175 1.327801 1.380007 1.437818 1.463638 1.475947 1.529767 1.649687 1.700333 1.761564 22.282615 22.400280 22.471889 22.484969 22.517065 22.534844 22.572768 22.588529 22.617263 22.624689 22.662292 22.666570 22.670480 22.678438 22.688086 22.757124 31.501369 41.523718 41.548382 41.573538 29.116846 29.117024 29.116848 22.043472 15.956432 15.956063 15.955598 15.955602 15.953460 15.954451 15.956051 15.955459 15.956272 15.955582 15.956386 15.954594 15.957808 15.957485 15.958236 15.958203 2.338985 2.640343 2.655723 2.272920 1.512228 1.397059 1.513754 1.544472 1.618518 1.479043 1.601354 1.864980 1.599300 1.454194 1.468407 1.491573 1.436003 1.252205 1.222999 1.421879 1.189779 1.278789 1.455802 1.240032 1.476198 1.309158 1.215374 1.320839 1.276521 1.671342 1.864209 1.971234 1.727138 1.516001 1.238822 1.497134 1.418435 1.453658 1.479164 1.492792 1.560437 1.444758 1.210662 1.211772 1.372492 1.411632 1.246873 2.170310 1.280718 2.236911 2.292204 2.391228 1.750158 2.191172 1.388521 2.170470 1.706080 1.486512 1.371051 1.219600 1.719094 1.133095 1.374855 1.211764 1.163563 1.149750 1.338088 1.238104 1.538541 1.136651 1.355551 1.170771 1.328393 1.277458 1.491528 1.446260 1.817043 1.584194 1.796816 1.115199 1.422937 1.442571 1.498144 1.418227 1.195698 1.665702 1.364847 1.444721 1.684019 1.652922 1.620025 1.484358 1.613001 1.652046 1.540579 2.038063 1.447113 1.458459 1.541597 1.476913 1.673245 1.636702 1.765046 1.793161 1.700638 1.668047 1.695405 1.451255 1.772400 1.717253 1.841942 1.602968 2.071086 2.172272 1.964874 1.747841 2.009016 1.783595 2.331913 2.414115 2.225728 2.051608 2.305682 2.100219 1.734209 2.136662 2.136015 2.026301 2.675810 2.352907 2.200571 2.900680 2.350867 2.066875 2.193926 2.155205 2.260689 2.156254 2.878665 2.386038 2.081091 2.286998 2.313618 2.046146 2.079108 2.566408 2.078615 2.155415 2.537281 2.420303 2.428935 2.569478 2.596632 2.597166 2.843752 2.717425 2.663579 2.919849 2.808286 2.736733 2.936313 2.926630 2.934089 2.972368 2.999836 2.980225 3.011709 2.959760 3.055348 3.006028 3.017003 2.963814 2.768592 2.652150 2.716366 2.623268 2.711737 2.860610 2.742301 2.725193 2.858085 2.829016 2.753881 2.907978 2.893224 2.865901 2.868178 2.903341 2.945132 3.026851 3.694344 5.125234 5.166129 5.248903 57.411531 57.406539 57.407124 57.412778 57.414980 57.405840 57.404124 57.393414 57.410641 57.410662 57.394419 57.387407 57.367828 57.386694 57.388726 57.380338 80.074950 105.844681 105.843740 105.840342 8.948004627881D+02 PT4096.899S 2018-03-14T04:45:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.162425 -0.167567 -0.166893 -0.196582 -0.239430 -0.239708 -0.459538 -0.449418 -0.380339 -0.403239 0.142130 0.148539 -0.508843 0.133029 0.336519 -0.357740 -0.376239 -0.241897 -0.223441 -0.226037 0.261203 0.262497 0.251317 0.230905 0.205596 0.238017 0.208702 0.190937 0.209737 0.216568 0.267676 0.283274 0.234028 0.263373 0.237614 0.239083 0.238591 0.00000 -10.01607 -10.00443 -9.95740 -9.93536 -9.93231 -9.93041 -9.92756 -9.92669 -9.92559 -9.92499 -9.92460 -9.89940 -9.89811 -9.89359 -9.89120 -0.98290 -0.96445 -0.96116 -0.88091 -0.79822 -0.77542 -0.72380 -0.70590 -0.69587 -0.68648 -0.66489 -0.60786 -0.59424 -0.56859 -0.55876 -0.55753 -0.52612 -0.50477 -0.48359 -0.47577 -0.45164 -0.44194 -0.43172 -0.42984 -0.41907 -0.40709 -0.39958 -0.39650 -0.39341 -0.39076 -0.38379 -0.37078 -0.36315 -0.35904 -0.35133 -0.34712 -0.33682 -0.33393 -0.32878 -0.32533 -0.32173 -0.31755 -0.30743 -0.28380 -0.27608 -0.26821 -0.24904 -0.24757 -0.24560 -0.23116 -0.21877 -0.21238 -0.10798 -0.06754 -0.05711 -0.02229 -0.01836 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0.09825 -0.01234 -0.00388 -0.06587 0.02893 0.00013 -0.00805 0.03177 -0.03291 -0.03352 0.06093 -0.01591 -0.02700 -0.00400 -0.00674 0.00152 0.00781 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85914 0.97697 0.85328 1.26158 1.03833 1.07562 0.39534 0.26663 0.34517 1.13253 0.85915 0.97712 0.85096 1.27914 1.06600 1.03062 0.40512 0.29365 0.31377 1.13254 0.85914 0.97516 0.87548 1.25819 1.03016 1.07641 0.37580 0.33252 0.30270 1.15924 0.83092 0.82920 0.69480 0.96587 1.04346 1.07410 0.09346 0.19067 0.28570 1.17429 0.81403 0.72054 0.64289 0.87729 0.89277 0.86495 0.12573 0.12101 0.01649 1.17428 0.81402 0.71836 0.64254 0.86149 0.89460 0.88237 0.07807 0.06058 0.10461 1.17429 0.81419 0.72227 0.65374 0.91350 0.88830 0.85477 0.15672 0.13286 0.13696 1.17428 0.81424 0.72224 0.65106 0.89518 0.86636 0.90149 0.17368 0.10111 0.13873 1.17429 0.81426 0.72273 0.63001 0.88606 0.87274 0.89736 0.14505 0.09200 0.14241 1.17429 0.81427 0.72249 0.63306 0.92475 0.88516 0.84805 0.21447 0.13512 0.04961 1.17460 0.81392 0.79621 0.26530 0.89748 0.80805 0.75652 0.10380 0.10077 0.13323 1.17460 0.81398 0.79480 0.26980 0.90710 0.78941 0.76608 0.09611 0.10063 0.13960 1.17422 0.81417 0.72795 0.70060 0.77066 0.96121 0.94597 0.06427 0.17962 0.16627 1.17465 0.81374 0.79482 0.35436 0.91767 0.73631 0.79870 0.01528 0.13187 0.09584 1.17436 0.81386 0.75275 0.47421 0.89491 0.83637 0.87545 -0.11196 0.06841 -0.07259 1.17439 0.81399 0.75359 0.57615 0.92802 0.81292 0.86716 0.01153 0.20981 0.17798 1.17441 0.81401 0.75686 0.55868 0.93419 0.80026 0.86584 0.07810 0.18569 0.17256 1.17441 0.81411 0.75443 0.53255 0.92100 0.81637 0.86996 0.04000 0.18037 0.14342 1.17441 0.81414 0.75596 0.53009 0.92004 0.81639 0.86946 -0.00138 0.19699 0.14970 1.17445 0.81413 0.76050 0.53052 0.94551 0.79622 0.84889 0.14624 0.14012 0.06068 0.51384 0.22216 0.51005 0.22744 0.50988 0.24079 0.51412 0.25639 0.51430 0.28425 0.51019 0.25226 0.51396 0.27768 0.51357 0.29833 0.51493 0.27713 0.51221 0.26964 0.50246 0.22058 0.50324 0.22414 0.51854 0.23688 0.50962 0.21315 0.51513 0.25084 0.51487 0.24872 0.51497 0.24871 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.204585 -0.208062 -0.218094 -0.167431 -0.249999 -0.230930 -0.447615 -0.438363 -0.376911 -0.401271 0.150118 0.147895 -0.504930 0.166766 0.294212 -0.325523 -0.340598 -0.246613 -0.225799 -0.217282 0.263998 0.262505 0.249328 0.229485 0.201457 0.237551 0.208356 0.188107 0.207936 0.218148 0.276964 0.272626 0.244586 0.277221 0.234029 0.236402 0.236316 0.00000 5.32589520e-01 -7.73849773e-02 -3.16407620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3537 -0.1967 -0.8042 1.5868 -82.6519 -126.8132 -119.2426 -0.5598 -1.1242 12.4707 26.9173 -17.2440 -9.6733 -0.5598 -1.1242 12.4707 97.9765 -2.1980 23.7053 13.9273 -2.7484 1.3420 19.5670 -17.8165 0.6379 11.0288 -6302.9459 -1036.0120 -975.9687 166.2415 -7.6356 66.2695 2.8090 -64.3312 7.2497 -1374.0406 -1321.4213 -325.3498 94.7846 -3.9463 54.1224 0 -899.2084407 5.516E-9 3.614E-5 20.0123644,-12.8204735,-7.1918909,-0.4161655,-0.8358071,9.2716613 C01 [X(C16H17N1O3)] 0.5325895 -0.077385 -0.3164076 @ 0.000044042 -0.000097182 0.000088688 0.000043024 0.000084194 -0.000089821 -0.000066220 0.000016741 0.000056354 0.000006182 0.000021139 0.000015578 0.000006873 -0.000024473 0.000006852 0.000007077 0.000011978 0.000000115 -0.000006169 0.000007349 0.000020786 -0.000008094 0.000007051 -0.000023207 -0.000015932 0.000006665 0.000012722 0.000002872 0.000011921 -0.000012549 -0.000054551 0.000097296 -0.000110598 -0.000042218 -0.000102316 0.000103947 -0.000001379 -0.000086888 0.000089457 0.000071924 0.000038063 -0.000121923 -0.000012401 -0.000048077 0.000019394 0.000011352 0.000003035 0.000023022 0.000025770 0.000016943 0.000008509 0.000001169 -0.000009518 0.000016753 0.000000023 -0.000004315 -0.000007283 -0.000007000 -0.000011270 -0.000004936 -0.000002097 0.000011709 0.000004215 -0.000014393 -0.000012855 -0.000021574 0.000000851 0.000000964 0.000005849 0.000004975 0.000014433 -0.000003766 0.000009593 0.000005161 0.000001770 0.000007109 -0.000002233 -0.000006068 -0.000004954 0.000010942 -0.000000231 0.000013779 0.000020605 -0.000003682 0.000004394 0.000007881 -0.000008417 -0.000008207 0.000002950 -0.000007147 -0.000021458 -0.000009598 -0.000024040 0.000011079 0.000049418 -0.000022571 0.000001650 0.000000130 0.000002381 0.000002576 -0.000010918 -0.000007630 -0.000002195 -0.000008307 0.000006786 -0.000003432 -0.000005720 -0.000005196 -0.000005618 -0.000012900 -0.000002540 254.17609999999985 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272811 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-743.inp" -scrdir="/scratch/" chk=000272811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272811 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 16 16 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000089 0.075194 0.028478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.4106015225 234 548 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682024 0.000000 3.654103 3.710665 0.000000 2.361788 2.361100 2.726563 0.000000 2.517700 3.647554 4.003268 2.374640 0.000000 3.647326 2.520607 4.311241 2.374522 1.559929 0.000000 3.200924 4.333562 3.712103 3.249229 1.565967 2.612635 0.000000 5.025005 3.073174 5.057417 3.716570 2.651671 1.544827 3.019499 0.000000 4.697020 4.743050 4.739188 4.367591 2.579030 2.976395 1.543694 2.540746 0.000000 5.297386 3.811497 4.721777 4.231562 3.023349 2.578989 2.532045 1.544727 1.545171 0.000000 1.253576 3.555869 3.255486 1.421503 1.532025 2.429968 2.490805 3.822865 3.851302 4.204300 0.000000 3.553342 1.253860 3.352513 1.416361 2.431947 1.537861 3.291762 2.593743 3.932497 3.347511 2.364622 0.000000 2.933032 2.925913 2.442632 1.453539 3.762218 3.781814 4.419123 5.027219 5.601425 5.426376 2.529936 2.526194 0.000000 3.584185 3.583479 1.262041 2.480267 4.386094 4.562966 4.506826 5.542525 5.641633 5.523921 3.303040 3.342383 1.550208 0.000000 4.764260 4.714624 2.414452 3.856545 5.865326 6.013479 5.952195 6.969730 7.076470 6.924914 4.691425 4.699112 2.608719 1.496107 0.000000 5.317415 5.231001 3.704454 4.425692 6.648955 6.699673 6.996767 7.784070 8.174233 7.963126 5.340766 5.309118 2.986913 2.557857 1.422000 0.000000 5.735494 5.693168 2.843508 4.985230 6.737809 6.961098 6.518956 7.739887 7.540652 7.435168 5.696503 5.723223 3.905565 2.505384 1.422254 2.454341 0.000000 6.618912 6.514257 4.869938 5.835488 8.041629 8.096558 8.318690 9.139629 9.483355 9.262578 6.724000 6.685359 4.397380 3.843140 2.455892 1.410640 2.827958 0.000000 6.957188 6.888880 4.250977 6.268324 8.113080 8.311911 7.919263 9.099922 8.941303 8.811082 7.007740 7.016580 5.064494 3.807191 2.455810 2.830409 1.407809 2.452132 0.000000 7.341229 7.245462 5.089945 6.627296 8.689257 8.813689 8.724397 9.730003 9.825442 9.640757 7.451551 7.432028 5.263952 4.330833 2.835400 2.447704 2.445744 1.414613 1.416494 0.000000 2.809438 4.555266 5.023242 3.248366 1.102994 2.224811 2.197795 3.174928 2.999317 3.663948 2.181408 3.346602 4.607959 5.352064 6.801204 7.503699 7.707511 8.894984 9.065279 9.596300 0.000000 3.965562 2.947337 5.192691 2.845402 2.177340 1.111162 3.518782 2.162744 3.869334 3.494742 2.871568 2.113654 4.191684 5.244981 6.636635 7.133581 7.712030 8.531963 9.018713 9.383106 2.395999 0.000000 3.229504 4.019310 2.705108 2.966137 2.193744 2.977275 1.107845 3.416508 2.169048 2.767091 2.547115 3.130360 3.875341 3.648806 5.042217 6.190594 5.494655 7.462782 6.894945 7.767410 3.079715 4.000374 0.000000 3.147848 5.336752 4.217435 3.918290 2.182044 3.537123 1.104963 4.025628 2.204305 3.507213 2.857605 4.230955 4.977756 5.008950 6.379123 7.421588 6.880754 8.704252 8.246278 9.069826 2.406357 4.298293 1.778712 0.000000 5.534929 4.028618 6.059579 4.526705 3.064386 2.167373 3.515076 1.108059 2.839554 2.171749 4.411633 3.492926 5.909419 6.533022 7.982761 8.757116 8.786042 10.132225 10.154996 10.766428 3.211753 2.356924 4.162869 4.357509 0.000000 5.732144 2.698673 5.345604 4.041922 3.551093 2.164413 3.979313 1.106144 3.505690 2.195220 4.485459 2.695487 5.190706 5.720339 7.049057 7.783814 7.829702 9.094634 9.131865 9.702699 4.143728 2.575437 4.175770 5.034673 1.782005 0.000000 5.349228 5.528181 4.975828 5.149926 3.529438 4.020639 2.174315 3.505632 1.106503 2.192583 4.635174 4.803414 6.247863 6.034366 7.383966 8.592145 7.648509 9.833182 9.018926 10.024687 3.952316 4.958854 2.491301 2.520856 3.818351 4.358412 0.000000 5.081051 5.400158 5.721161 4.984463 2.849810 3.275790 2.192836 2.775303 1.109919 2.184965 4.298745 4.526793 6.322084 6.540755 8.005878 9.034742 8.547799 10.376249 9.953253 10.790340 2.859451 3.919469 3.096116 2.552352 2.623012 3.814592 1.781834 0.000000 6.383997 4.612741 5.682607 5.305306 4.053629 3.521525 3.500304 2.177305 2.195268 1.106382 5.298888 4.322205 6.477195 6.525697 7.882252 8.940723 8.310824 10.209822 9.661358 10.534921 4.563550 4.301162 3.760833 4.365931 2.456098 2.551557 2.515861 2.546577 0.000000 5.285191 3.398989 3.955870 3.974744 3.360997 2.904096 2.753091 2.187662 2.177723 1.108408 4.203127 3.138408 4.952292 4.817713 6.131523 7.231133 6.535812 8.470915 7.884197 8.759301 4.226684 3.936364 2.524204 3.770782 3.089279 2.495012 2.533945 3.096666 1.779846 0.000000 2.627150 3.910569 3.139500 2.089172 4.142638 4.418358 4.898966 5.803788 6.230986 6.250399 2.687274 3.371539 1.105907 2.181838 2.893991 2.959569 4.226211 4.301099 5.251707 5.283584 4.804601 4.675180 4.458998 5.259522 6.584877 6.065085 6.885684 6.861512 7.332496 5.872371 0.000000 3.916602 2.615883 3.165160 2.088330 4.451437 4.100868 5.220088 5.249151 6.240152 5.814228 3.387456 2.664222 1.105061 2.184693 2.867835 2.907454 4.207778 4.246204 5.221285 5.238188 5.291616 4.372590 4.696685 5.897109 6.144906 5.186184 6.935696 6.950286 6.797293 5.304297 1.803457 0.000000 4.992887 4.902198 4.057438 4.049004 6.352426 6.326539 6.939855 7.519247 8.143242 7.903823 5.001715 4.949877 2.614469 2.802011 2.193498 1.095121 3.453588 2.165819 3.925435 3.433656 7.128748 6.603510 6.266113 7.390443 8.427875 7.503101 8.689435 8.915038 8.907448 7.280608 2.417609 2.354695 0.000000 5.713971 5.702333 2.485744 5.028455 6.468938 6.762281 6.009913 7.391474 6.927246 6.884763 5.609932 5.665214 4.211348 2.670796 2.165933 3.435969 1.095027 3.922685 2.188589 3.448309 7.458357 7.625999 4.933790 6.348442 8.434847 7.543057 6.905137 7.970920 7.704972 5.955546 4.655305 4.651881 4.346542 0.000000 7.236457 7.116573 5.837970 6.476387 8.744543 8.747221 9.158257 9.850010 10.347788 10.096859 7.381446 7.324512 5.023835 4.729795 3.447920 2.175301 3.923157 1.095202 3.444288 2.179129 9.544539 9.071729 8.360271 9.544716 10.810699 9.764330 10.761638 11.198567 11.054278 9.345064 4.802903 4.740959 2.489645 5.017877 0.000000 7.779123 7.717157 4.906453 7.158102 8.861139 9.098695 8.507498 9.784942 9.453699 9.353183 7.835811 7.855034 6.036206 4.678218 3.448006 3.925647 2.173548 3.444172 1.095241 2.181088 9.824894 9.871785 7.445873 8.794364 10.848869 9.826093 9.412615 10.495977 10.142823 8.385640 6.258965 6.233028 5.020656 2.527228 4.348547 0.000000 8.382032 8.276175 6.162416 7.710494 9.782330 9.901014 9.805524 10.806944 10.899733 10.706849 8.531432 8.505890 6.331853 5.426460 3.931092 3.439542 3.438118 2.179237 2.181834 1.095692 10.682165 10.456952 8.839297 10.131045 11.848565 10.752787 11.071190 11.872930 11.583185 9.805776 6.306632 6.258304 4.334817 4.357016 2.508697 2.512346 0.000000 C16H17NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,9,10,16,17,7,8,13,15,5,6,14,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:37O1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s4;s3s13;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7813664 0.1695524 0.1677740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10440 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.00D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.775323653435 -898.500269701409 0.275053952027 -899.079253653806 -0.578983952397 -899.193934947005 -0.114681293199 -899.202519828547 -0.008584881542 -899.207624756990 -0.005104928443 -899.208430672503 -0.000805915513 -899.208471161112 -0.000040488609 -899.208479333476 -0.000008172363 -899.208453111890 0.000026221586 -899.208452691409 0.000000420481 -899.208453483549 -0.000000792140 -899.208453573600 -0.000000090052 -899.208453624771 -0.000000051171 -899.208453627233 -0.000000002462 -899.208453627451 -0.000000000218 -899.208453627462 -0.000000000010 -899.208453627461 0.000000000001 -899.208453627 18 8.948003759570e+02 -5.121185096763e+03 1.814765665656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501072. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.95D+02 9.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.42D+02 3.41D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.77D-01 6.78D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.05D-04 1.23D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.52D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.03D-12 3.67D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.60D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.304 -7.670 160.052 -3.186 3.450 138.194 394.491 -25.776 313.234 -13.577 5.171 279.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3071.100S 2018-03-14T04:58:52.000+01:00 -18.76955 -18.75965 -18.75858 -14.05736 -10.01641 -10.01609 -10.00442 -9.95740 -9.93536 -9.93231 -9.93041 -9.92756 -9.92671 -9.92559 -9.92501 -9.92460 -9.89940 -9.89811 -9.89359 -9.89120 -0.98291 -0.96445 -0.96117 -0.88091 -0.79822 -0.77542 -0.72379 -0.70590 -0.69586 -0.68649 -0.66489 -0.60786 -0.59423 -0.56859 -0.55876 -0.55753 -0.52612 -0.50477 -0.48360 -0.47578 -0.45164 -0.44195 -0.43172 -0.42984 -0.41907 -0.40709 -0.39958 -0.39650 -0.39341 -0.39075 -0.38379 -0.37079 -0.36315 -0.35904 -0.35133 -0.34713 -0.33682 -0.33393 -0.32878 -0.32533 -0.32173 -0.31755 -0.30744 -0.28380 -0.27608 -0.26822 -0.24904 -0.24757 -0.24560 -0.23118 -0.21876 -0.21239 -0.10798 -0.06755 -0.05711 -0.02229 -0.01836 0.06868 0.07383 0.08900 0.09074 0.09360 0.09734 0.10556 0.11132 0.11543 0.12140 0.12530 0.12809 0.13311 0.13894 0.14383 0.14947 0.15814 0.16465 0.17066 0.17534 0.17878 0.18046 0.19316 0.19461 0.19786 0.20145 0.20340 0.21349 0.22380 0.22635 0.22816 0.24064 0.25332 0.25431 0.26074 0.26395 0.26918 0.28190 0.28860 0.29257 0.29793 0.30742 0.31119 0.32026 0.32473 0.32709 0.33283 0.34036 0.34619 0.34987 0.35660 0.36674 0.36977 0.37127 0.37561 0.38997 0.39424 0.39845 0.40193 0.40776 0.41433 0.42139 0.42400 0.43171 0.44936 0.45040 0.45673 0.46601 0.47259 0.48149 0.48666 0.49253 0.49735 0.51395 0.51812 0.52925 0.54337 0.55773 0.57050 0.58765 0.59579 0.60564 0.61498 0.61904 0.65353 0.65433 0.67108 0.69916 0.71107 0.72794 0.74229 0.76192 0.76717 0.78774 0.81658 0.83974 0.84444 0.86016 0.86587 0.87656 0.89520 0.90362 0.92045 0.92872 0.93973 0.96035 0.96658 0.98027 0.99147 1.00662 1.03088 1.03647 1.04079 1.06376 1.07998 1.09879 1.11456 1.11974 1.12303 1.14618 1.16033 1.16851 1.18100 1.20066 1.23807 1.26144 1.27402 1.30718 1.32780 1.38001 1.43782 1.46367 1.47595 1.52977 1.64971 1.70034 1.76157 22.28262 22.40027 22.47188 22.48497 22.51706 22.53484 22.57277 22.58853 22.61726 22.62468 22.66229 22.66657 22.67048 22.67844 22.68808 22.75713 31.50137 41.52372 41.54837 41.57353 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.204534 -0.208000 -0.218115 -0.167249 -0.250379 -0.231182 -0.447403 -0.437987 -0.376819 -0.401381 0.149952 0.147942 -0.505030 0.166843 0.294257 -0.325621 -0.340555 -0.246570 -0.225852 -0.217268 0.264119 0.262538 0.249303 0.229477 0.201385 0.237509 0.208339 0.188079 0.207937 0.218139 0.276995 0.272640 0.244590 0.277169 0.234016 0.236414 0.236302 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 O O O N C C C C C C C C C C C C C C C C -0.204534 -0.208000 -0.218115 -0.167249 0.013740 0.031355 0.031378 0.000907 0.019599 0.024695 0.149952 0.147942 0.044605 0.166843 0.294257 -0.081031 -0.063386 -0.012554 0.010562 0.019034 0.00000 5.29782399e-01 -2.77690751e-01 -1.78431241e-01 2.42304186e+02 -7.67034963e+00 1.60052170e+02 -3.18593254e+00 3.45000690e+00 1.38193860e+02 -10.2744 -0.0006 -0.0005 -0.0004 2.1786 13.6838 17.8633 33.1049 38.5808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8923 32.8217 38.1291 62.8414 80.9894 103.2191 129.2212 146.3158 152.9895 203.6951 242.5279 257.7493 281.1580 318.9569 353.6944 363.1155 397.8841 403.7012 408.8846 441.8943 454.4177 532.2869 549.6780 562.9413 589.9104 613.1340 619.4128 637.2047 695.1840 698.2785 727.1489 758.3841 767.8585 794.8253 807.4542 831.6372 857.2951 872.9182 878.2520 907.1110 921.9156 946.8732 971.1592 974.6512 989.9072 991.5235 1011.2444 1026.4332 1028.9762 1058.5279 1066.5176 1077.2539 1087.3175 1089.9833 1119.7432 1141.0636 1163.6382 1175.0944 1183.7997 1190.3141 1219.6914 1229.0332 1233.6940 1260.1479 1295.1697 1296.6600 1309.6524 1315.0565 1317.0086 1328.4254 1334.4836 1344.9063 1350.9728 1357.7653 1368.2050 1389.4070 1414.2260 1437.8455 1458.3865 1466.4817 1468.8085 1482.0376 1484.3298 1577.0703 1602.7847 1616.3848 1633.1116 1695.3012 2959.8319 2968.4910 2981.9528 2986.9498 2989.2263 3005.2332 3038.7355 3040.9120 3045.8426 3052.2681 3066.1225 3072.0430 3131.3727 3140.2680 3150.8684 3160.6098 3171.3457 4.5185 5.2906 4.8417 5.2170 4.9133 5.5003 5.2647 4.3101 4.9070 3.6520 2.8090 2.4667 6.2425 2.2226 3.6416 6.9692 2.8654 4.2962 3.4664 2.8580 6.1617 3.3824 3.2774 2.8442 7.8494 6.2986 3.5010 6.3102 1.8037 6.0548 4.0874 3.2413 1.7515 3.0715 2.8486 2.6633 1.2571 2.4800 2.2780 1.6426 2.1925 1.5802 4.8468 2.4394 6.2485 1.3867 1.3594 2.3032 2.2471 2.0193 1.8350 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