Gaussian 09 GINC-KIMIK2021 CBGUSER 000232784 EM64L-G09RevD.01 15-Dec-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21309.inp" -scrdir="/scratch/" chk=000232784.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 000232784 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 7 36 16 21 10 15 5 8 9 23 6 7 10 24 12 25 26 27 28 29 30 11 12 13 31 32 33 34 15 16 17 35 18 19 37 20 38 20 39 40 22 41 42 43 44 45 1.3774 1.0021 1.3733 1.4658 1.4295 1.2981 1.513 1.5325 1.5329 1.1304 1.398 1.4084 1.405 1.0905 1.4021 1.0962 1.0947 1.0967 1.0963 1.0949 1.0958 1.4224 1.3961 1.4909 1.0884 1.096 1.1037 1.1003 1.4738 1.4218 1.4006 1.106 1.4002 1.3997 1.095 1.3989 1.0838 1.3958 1.0873 1.0904 1.5155 1.1035 1.1033 1.0961 1.0989 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 7 16 10 5 5 5 8 8 9 4 4 6 5 5 10 1 1 5 4 4 4 25 25 26 4 4 4 28 28 29 3 3 6 10 10 12 7 7 11 11 11 11 32 32 33 15 15 16 3 3 14 2 2 14 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 22 22 41 21 21 21 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 36 21 15 8 9 23 9 23 23 6 7 7 10 24 24 5 12 12 25 26 27 26 27 27 28 29 30 29 30 30 6 11 11 12 13 13 11 31 31 32 33 34 33 34 34 16 17 17 14 35 35 14 18 18 19 37 37 20 38 38 20 39 39 19 40 40 22 41 42 41 42 42 43 44 45 44 45 45 110.9753 118.5152 121.1064 110.8984 110.9622 108.0491 111.5327 107.6202 107.5983 121.9869 120.649 117.3638 121.2383 119.1692 119.5845 122.6093 114.8031 122.5876 111.7328 111.4721 111.2117 107.4069 106.8687 107.9184 111.2196 111.3735 111.6789 107.9084 107.0849 107.3566 121.8104 117.6098 120.3915 118.8436 120.8086 120.3414 119.5701 119.0209 121.4083 113.0482 110.8669 110.9116 107.689 107.8049 106.2137 119.594 122.5415 117.8645 119.8372 125.905 114.2559 113.6011 124.7325 121.6664 120.9509 118.9443 120.1048 118.7259 121.5831 119.691 120.0508 119.7426 120.2067 120.7415 119.3235 119.9349 102.9958 108.3331 108.2974 112.8826 112.9517 110.8932 111.3572 111.402 111.2613 108.0575 107.9974 106.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 21 21 16 16 16 15 15 10 10 8 8 9 9 23 23 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 4 4 7 7 4 4 6 6 5 5 24 24 1 1 5 5 3 3 6 6 10 10 13 13 10 10 10 12 12 12 16 16 17 17 15 15 17 17 15 15 16 16 2 2 14 14 14 14 37 37 16 16 38 38 17 17 39 39 2 2 2 41 41 41 42 42 42 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 7 7 16 16 21 21 21 10 10 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 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 22 22 22 22 22 22 22 22 22 5 12 14 18 22 41 42 6 11 14 35 6 7 6 7 6 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 1 12 1 12 3 11 3 11 11 31 11 31 12 13 12 13 7 31 7 31 32 33 34 32 33 34 3 35 3 35 2 18 2 18 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 43 44 45 43 44 45 43 44 45 0.5087 -179.4975 179.1676 -0.947 -179.2772 -59.4834 60.8661 48.3059 -136.6645 -178.8022 1.7387 62.3943 -117.4231 -62.1473 118.0353 -179.8813 0.3013 -65.0068 174.8039 54.32 59.2106 -60.9788 178.5374 177.0077 56.8184 -63.6655 -54.2405 -174.6499 65.3297 -178.422 61.1686 -58.8519 63.7676 -56.6418 -176.6622 -179.4242 -0.4566 0.3989 179.3665 -0.5282 179.4784 179.6462 -0.3472 175.0028 0.1093 -3.9606 -178.8541 179.7806 0.0824 -0.2255 -179.9238 -175.7888 5.128 -0.6854 -179.7686 0.7346 -179.5746 179.8222 -0.487 -168.318 -47.2821 70.4635 12.6125 133.6484 -108.606 -175.4987 4.0207 4.5493 -175.9313 -0.144 179.9666 179.8102 -0.0791 179.9965 -0.0029 0.0437 -179.9557 -179.8255 0.1592 0.0511 -179.9641 0.0183 -179.9793 -179.9823 0.02 0.0135 179.9922 -179.9715 0.0072 -0.0481 179.9733 179.9496 -0.029 178.7578 -60.5291 58.2179 62.1558 -177.1312 -58.3841 -64.6499 56.0631 174.8102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13490 LenP2D= 41623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00331 0.00337 0.00410 0.00821 0.00882 0.01030 0.01245 0.01401 0.01548 0.01695 0.01797 0.01850 0.01933 0.01939 0.02009 0.02028 0.02047 0.02075 0.02089 0.02090 0.02095 0.02104 0.02114 0.02115 0.02118 0.02131 0.02198 0.03160 0.03816 0.03948 0.05222 0.05446 0.05472 0.05497 0.05544 0.05581 0.05597 0.05682 0.05745 0.05804 0.07211 0.07408 0.11007 0.13451 0.14816 0.15187 0.15726 0.15994 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16038 0.16071 0.16146 0.16241 0.16334 0.16465 0.18409 0.21999 0.22063 0.22276 0.22504 0.23251 0.23623 0.24156 0.24621 0.24885 0.24949 0.24993 0.25018 0.25402 0.26703 0.28300 0.29021 0.29191 0.29777 0.30586 0.30989 0.31714 0.32986 0.33103 0.33303 0.33314 0.33351 0.33657 0.33758 0.33886 0.34058 0.34099 0.34118 0.34130 0.34139 0.34235 0.34263 0.34280 0.34584 0.34781 0.34913 0.34976 0.35202 0.35476 0.35618 0.36513 0.39273 0.40769 0.41553 0.41801 0.42826 0.44251 0.44982 0.45472 0.45738 0.45828 0.46281 0.46943 0.47581 0.49045 0.50565 0.51622 0.67999 RFO step: Lambda=-6.74077958D-09. 1 2 3 0.00388090 0.00001035 0.00000000 0.00000645 0.00000013 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 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.66564 1.87096 2.65347 2.79052 2.68097 2.48395 2.89846 2.93489 2.93152 2.10519 2.66955 2.69097 2.68608 2.07289 2.67328 2.08869 2.09014 2.08744 2.08719 2.08974 2.08866 2.71140 2.65890 2.86185 2.06858 2.08515 2.08666 2.09057 2.77889 2.70678 2.68504 2.08946 2.67671 2.66048 2.06883 2.66914 2.06645 2.67458 2.06905 2.07089 2.88431 2.09613 2.09636 2.08846 2.08504 2.08486 1.92940 2.06532 2.12118 1.93972 1.95679 1.91237 1.93985 1.86050 1.84974 2.10205 2.13913 2.04144 2.14303 2.07262 2.06672 2.15668 2.01216 2.11413 1.92722 1.93494 1.94202 1.88530 1.87842 1.89400 1.94080 1.93033 1.93608 1.89421 1.88070 1.87967 2.14677 2.05418 2.08047 2.06540 2.10206 2.11553 2.12155 2.05844 2.10318 1.94131 1.92702 1.94102 1.91049 1.88822 1.85326 2.10220 2.11594 2.06505 2.12055 2.13890 2.02343 2.02395 2.15549 2.10375 2.11851 2.04188 2.12279 2.08965 2.10982 2.08371 2.08555 2.09966 2.09797 2.10385 2.08197 2.09736 1.86370 1.90798 1.90967 1.94311 1.94230 1.89660 1.91999 1.93196 1.93205 1.89294 1.89362 1.89228 -0.03714 3.12681 3.12611 -0.01540 -3.13934 -1.03527 1.03982 0.59107 -2.61496 -3.06335 0.10569 1.19167 -1.91281 -0.99122 2.18747 -3.03990 0.13880 -1.09143 3.10294 0.99335 1.10094 -0.98787 -3.09746 3.10887 1.02006 -1.08953 -0.98639 -3.09231 1.10633 3.11397 1.00805 -1.07649 1.09936 -1.00656 -3.09110 -3.10472 -0.00723 0.00179 3.09928 -0.02654 3.09143 -3.13224 -0.01427 3.09568 0.01945 -0.00195 -3.07818 3.12512 -0.01063 0.00530 -3.13045 -3.10762 0.05492 -0.02794 3.13460 0.01617 -3.13141 3.13665 -0.01093 -2.96446 -0.83985 1.21281 0.19868 2.32330 -1.90723 -3.10973 0.00614 0.02939 -3.13793 -0.00576 3.13575 3.13825 -0.00343 -3.13524 0.00504 0.00392 -3.13898 -3.14056 0.00151 0.00112 -3.13999 -0.00207 3.14014 3.14090 -0.00008 0.00081 3.14134 -3.14126 -0.00072 -0.00035 -3.14088 3.14062 0.00010 3.14032 -1.05111 1.04766 1.05888 -3.13255 -1.03378 -1.05984 1.03191 3.13069 0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 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0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00036 0.00049 -0.00009 -0.00001 0.00027 -0.00030 0.00021 -0.00021 -0.00004 0.00000 0.00003 -0.00003 -0.00007 -0.00001 0.00007 -0.00020 0.00009 0.00004 0.00015 -0.00008 0.00000 -0.00002 -0.00013 0.00023 -0.00001 0.00007 -0.00014 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00003 -0.00002 -0.00056 -0.00047 -0.00012 -0.00021 -0.00001 -0.00003 -0.00002 -0.00014 -0.00007 0.00013 0.00003 0.00544 0.00648 0.00537 0.00641 0.00550 0.00654 0.00028 0.00016 0.00008 0.00064 0.00052 0.00044 0.00043 0.00031 0.00023 0.00052 0.00063 0.00074 0.00064 0.00075 0.00086 0.00049 0.00061 0.00071 0.00085 0.00086 -0.00014 -0.00013 -0.00065 -0.00074 0.00035 0.00026 0.00001 -0.00006 0.00000 -0.00007 -0.00028 -0.00020 -0.00019 -0.00011 0.00006 0.00001 0.00013 0.00008 -0.00001 -0.00009 0.00004 -0.00004 -0.00054 -0.00056 -0.00057 -0.00060 -0.00062 -0.00063 -0.00002 0.00007 -0.00001 0.00009 0.00002 0.00011 0.00001 0.00010 -0.00004 -0.00004 -0.00002 -0.00003 0.00000 -0.00004 -0.00010 -0.00014 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00006 0.00004 0.00005 0.00007 0.00001 0.00004 -0.00062 -0.00055 -0.00056 -0.00060 -0.00054 -0.00055 -0.00065 -0.00059 -0.00060 2.66571 1.87097 2.65346 2.79053 2.68093 2.48397 2.89842 2.93498 2.93141 2.10523 2.66954 2.69099 2.68610 2.07287 2.67325 2.08869 2.09014 2.08746 2.08718 2.08972 2.08863 2.71141 2.65891 2.86185 2.06856 2.08514 2.08666 2.09056 2.77887 2.70679 2.68507 2.08945 2.67670 2.66046 2.06884 2.66913 2.06645 2.67458 2.06905 2.07088 2.88430 2.09613 2.09636 2.08846 2.08504 2.08487 1.92939 2.06526 2.12120 1.93936 1.95728 1.91227 1.93984 1.86077 1.84944 2.10227 2.13892 2.04140 2.14303 2.07265 2.06669 2.15661 2.01215 2.11421 1.92703 1.93503 1.94206 1.88544 1.87834 1.89399 1.94078 1.93021 1.93631 1.89420 1.88077 1.87953 2.14678 2.05417 2.08048 2.06542 2.10205 2.11552 2.12149 2.05847 2.10320 1.94132 1.92703 1.94101 1.91047 1.88824 1.85325 2.10223 2.11593 2.06503 2.12053 2.13891 2.02344 2.02398 2.15544 2.10377 2.11851 2.04186 2.12282 2.08963 2.10983 2.08372 2.08556 2.09968 2.09794 2.10386 2.08198 2.09734 1.86369 1.90799 1.90962 1.94309 1.94234 1.89663 1.92002 1.93204 1.93200 1.89294 1.89359 1.89226 -0.03770 3.12634 3.12599 -0.01561 -3.13934 -1.03530 1.03979 0.59092 -2.61504 -3.06322 0.10572 1.19711 -1.90633 -0.98586 2.19389 -3.03440 0.14534 -1.09115 3.10311 0.99343 1.10158 -0.98735 -3.09703 3.10930 1.02037 -1.08930 -0.98587 -3.09168 1.10707 3.11461 1.00880 -1.07564 1.09985 -1.00596 -3.09039 -3.10386 -0.00637 0.00165 3.09915 -0.02719 3.09069 -3.13189 -0.01401 3.09569 0.01939 -0.00195 -3.07825 3.12485 -0.01083 0.00511 -3.13057 -3.10756 0.05493 -0.02780 3.13468 0.01616 -3.13150 3.13669 -0.01097 -2.96500 -0.84041 1.21224 0.19809 2.32268 -1.90786 -3.10975 0.00621 0.02938 -3.13784 -0.00573 3.13587 3.13825 -0.00333 -3.13528 0.00500 0.00390 -3.13901 -3.14056 0.00148 0.00103 -3.14013 -0.00213 3.14012 3.14085 -0.00009 0.00083 3.14134 -3.14120 -0.00069 -0.00030 -3.14080 3.14064 0.00013 3.13970 -1.05166 1.04710 1.05828 -3.13309 -1.03433 -1.06049 1.03132 3.13009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.020449 0.003881 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.536636e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 7 36 16 21 10 15 5 8 9 23 6 7 10 24 12 25 26 27 28 29 30 11 12 13 31 32 33 34 15 16 17 35 18 19 37 20 38 20 39 40 22 41 42 43 44 45 1.4106 0.9901 1.4042 1.4767 1.4187 1.3145 1.5338 1.5531 1.5513 1.114 1.4127 1.424 1.4214 1.0969 1.4146 1.1053 1.1061 1.1046 1.1045 1.1058 1.1053 1.4348 1.407 1.5144 1.0946 1.1034 1.1042 1.1063 1.4705 1.4324 1.4209 1.1057 1.4165 1.4079 1.0948 1.4124 1.0935 1.4153 1.0949 1.0959 1.5263 1.1092 1.1093 1.1052 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 7 16 10 5 5 5 8 8 9 4 4 6 5 5 10 1 1 5 4 4 4 25 25 26 4 4 4 28 28 29 3 3 6 10 10 12 7 7 11 11 11 11 32 32 33 15 15 16 3 3 14 2 2 14 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 22 22 41 21 21 21 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 36 21 15 8 9 23 9 23 23 6 7 7 10 24 24 5 12 12 25 26 27 26 27 27 28 29 30 29 30 30 6 11 11 12 13 13 11 31 31 32 33 34 33 34 34 16 17 17 14 35 35 14 18 18 19 37 37 20 38 38 20 39 39 19 40 40 22 41 42 41 42 42 43 44 45 44 45 45 110.5467 118.334 121.5345 111.1377 112.1159 109.5705 111.1452 106.5989 105.9822 120.4387 122.5631 116.9661 122.7867 118.7524 118.4142 123.5685 115.2881 121.1308 110.4217 110.8637 111.2696 108.0195 107.6254 108.518 111.1999 110.6 110.929 108.5302 107.7563 107.6972 123.0007 117.6957 119.2024 118.3388 120.4393 121.2107 121.5556 117.9402 120.5033 111.2289 110.4099 111.2121 109.4631 108.187 106.1842 120.4469 121.2344 118.3185 121.4987 122.5501 115.9339 115.9637 123.5006 120.5357 121.3819 116.9912 121.6269 119.7282 120.8838 119.388 119.4935 120.3018 120.2047 120.5418 119.2882 120.17 106.7819 109.3195 109.416 111.3318 111.2855 108.6673 110.0072 110.6933 110.6983 108.4576 108.4965 108.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 21 21 16 16 16 15 15 10 10 8 8 9 9 23 23 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 4 4 7 7 4 4 6 6 5 5 24 24 1 1 5 5 3 3 6 6 10 10 13 13 10 10 10 12 12 12 16 16 17 17 15 15 17 17 15 15 16 16 2 2 14 14 14 14 37 37 16 16 38 38 17 17 39 39 2 2 2 41 41 41 42 42 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 7 7 16 16 21 21 21 10 10 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 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 22 22 22 22 22 22 22 22 5 12 14 18 22 41 42 6 11 14 35 6 7 6 7 6 7 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 1 12 1 12 3 11 3 11 11 31 11 31 12 13 12 13 7 31 7 31 32 33 34 32 33 34 3 35 3 35 2 18 2 18 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 43 44 45 43 44 45 43 44 -2.1282 179.1533 179.1128 -0.8824 -179.8707 -59.3169 59.5772 33.8657 -149.8265 -175.517 6.0555 68.2778 -109.5962 -56.793 125.3331 -174.1735 7.9525 -62.5344 177.7855 56.915 63.0792 -56.601 -177.4715 178.1253 58.4452 -62.4253 -56.5161 -177.1766 63.3881 178.4173 57.7568 -61.6785 62.9888 -57.6717 -177.107 -177.8871 -0.4142 0.1025 177.5754 -1.5205 177.1258 -179.4639 -0.8176 177.3693 1.1145 -0.1118 -176.3665 179.0562 -0.6093 0.3037 -179.3618 -178.0536 3.1465 -1.6007 179.5993 0.9264 -179.4166 179.7166 -0.6264 -169.8513 -48.1197 69.4887 11.3837 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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0.84064 0.09259 0.16917 0.18609 1.17426 0.81412 0.74580 0.51057 0.91159 0.87401 0.87855 0.10529 0.17589 0.19319 1.17435 0.81414 0.75131 0.51541 0.91674 0.85987 0.85844 -0.02312 0.19990 0.18435 1.17440 0.81409 0.75598 0.52288 0.94405 0.83479 0.83643 0.13087 0.11401 0.10104 1.17441 0.81418 0.75063 0.60453 0.85824 0.87714 0.85398 0.10069 0.10629 0.10355 1.17420 0.81431 0.72632 0.68429 0.90195 0.90983 0.91924 0.18020 0.18656 0.19932 0.51945 0.34879 0.51831 0.23030 0.51419 0.26473 0.51547 0.26767 0.51343 0.25157 0.51375 0.25215 0.51539 0.26721 0.51451 0.26653 0.51497 0.22149 0.51530 0.26385 0.50592 0.24460 0.50998 0.25593 0.51042 0.22367 0.47973 0.19136 0.51162 0.21437 0.52085 0.22935 0.51940 0.24898 0.51877 0.25350 0.51642 0.27014 0.51663 0.27095 0.51143 0.27699 0.51030 0.25765 0.50944 0.25408 2.0613 1.4635 -3.9477 4.6878 -113.5593 -130.3912 -123.9824 5.0161 4.7888 -5.4405 9.0850 -7.7469 -1.3381 5.0161 4.7888 -5.4405 111.4365 -7.3175 -33.6942 31.4281 0.9480 -97.2303 15.7262 -1.1163 -17.2969 -25.4299 -8450.1613 -1114.6698 -2514.5594 -34.1823 322.7755 -47.1901 303.0420 -1.4292 316.6219 -1679.4324 -1906.8351 -594.9834 -17.3541 31.2513 -18.0295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.649640 0.000000 5.651835 4.106352 0.000000 3.031949 6.845982 5.051882 0.000000 2.497780 6.314808 3.795446 1.533799 0.000000 3.744032 5.048570 2.495953 2.558043 1.412666 0.000000 1.410595 7.331873 4.246681 2.594503 1.424002 2.418225 0.000000 4.005848 7.174634 5.468840 1.553078 2.546099 3.188939 3.589732 0.000000 4.205418 6.255820 5.418841 1.551293 2.559420 3.108114 3.717497 2.560619 0.000000 4.235915 4.987089 1.418707 3.884996 2.488117 1.421411 2.829083 4.486368 4.458891 0.000000 3.701918 6.267355 2.442045 4.420072 2.887251 2.463570 2.462567 5.150654 5.224418 1.434812 0.000000 2.386589 7.304878 3.721587 3.892277 2.472227 2.796423 1.414640 4.763180 4.896275 2.440292 1.407030 0.000000 4.928762 6.753198 2.862730 5.934386 4.401673 3.855972 3.853657 6.611902 6.695683 2.560053 1.514423 2.545890 0.000000 7.928395 2.405077 2.431060 6.744836 5.793691 4.386303 6.520612 6.993064 6.691659 3.746550 4.842497 6.121272 4.979320 0.000000 6.489773 2.792296 1.314450 5.360819 4.352913 2.958838 5.088120 5.754815 5.376764 2.385614 3.608300 4.787343 4.069837 1.470524 0.000000 8.932902 1.404154 3.722898 7.414030 6.669156 5.291852 7.548699 7.649087 7.084732 4.904678 6.090603 7.297647 6.314000 1.432368 2.519691 0.000000 8.534281 3.704182 2.895806 7.673581 6.590367 5.209427 7.132146 7.824200 7.828623 4.310982 5.146107 6.516456 4.924067 1.420862 2.519560 2.449778 0.000000 10.292619 2.484662 4.903442 8.790918 8.045171 6.653324 8.897253 8.939218 8.464067 6.184746 7.300243 8.568863 7.344270 2.473798 3.818723 1.416455 2.826224 0.000000 9.940939 4.236443 4.303109 9.005226 7.973565 6.582047 8.539254 9.084129 9.091427 5.718633 6.525210 7.906159 6.181919 2.466637 3.814991 2.834090 1.407866 2.455580 0.000000 10.737793 3.756428 5.128372 9.497786 8.611118 7.198803 9.327264 9.580568 9.366728 6.517871 7.478974 8.827890 7.281857 2.844628 4.315134 2.446540 2.438694 1.412447 1.415324 0.000000 9.889547 1.476677 5.581430 7.888916 7.538355 6.353543 8.621552 8.190648 7.088442 6.414607 7.697716 8.683307 8.195118 3.762902 4.267940 2.473948 4.923195 2.889306 5.149486 4.301443 0.000000 9.642873 2.410749 6.149462 7.451864 7.340417 6.354060 8.494346 7.848337 6.406452 6.690170 7.975612 8.764303 8.679960 4.803987 4.894101 3.735113 6.112845 4.386232 6.534561 5.792383 1.526310 0.000000 2.557122 7.885060 5.939279 1.114020 2.176760 3.465132 2.682148 2.154438 2.144578 4.663477 4.920865 4.093437 6.410867 7.764860 6.348212 8.466621 8.659926 9.854682 10.015125 10.548624 8.910782 8.401959 0.000000 4.649908 4.348266 2.725380 2.741213 2.165561 1.096924 3.414994 3.079255 2.916933 2.169677 3.449475 3.892530 4.726587 4.034193 2.727006 4.726935 5.020267 6.084840 6.310762 6.757882 5.571813 5.532759 3.811508 0.000000 4.755859 6.351210 4.935470 2.198101 2.821691 2.941172 4.049961 1.105287 2.837417 4.195431 5.107762 5.024158 6.501435 6.193244 5.074137 6.784970 7.030947 8.023720 8.228070 8.665971 7.353766 7.113907 3.084989 2.515049 0.000000 4.703460 7.819731 6.500288 2.204308 3.510017 4.205228 4.508188 1.106054 2.792540 5.548318 6.224568 5.766332 7.699301 7.875679 6.678682 8.408423 8.767856 9.679104 9.988008 10.395990 8.701980 8.215959 2.486846 3.978411 1.789233 0.000000 3.763875 7.854630 5.639723 2.208374 2.789799 3.515456 3.481141 1.104625 3.527878 4.607875 5.050506 4.559500 6.440833 7.361644 6.136482 8.168088 8.023834 9.426148 9.295302 9.927999 8.964440 8.748246 2.518746 3.632260 1.783601 1.794332 0.000000 4.120178 6.353467 5.541013 2.205813 2.802944 3.376329 3.698399 3.527812 1.104492 4.548064 5.166842 4.786728 6.574973 6.848718 5.501821 7.228013 8.014875 8.626315 9.291051 9.555773 7.163684 6.416888 2.510303 3.381555 3.852620 3.808726 4.383988 0.000000 4.862675 6.997135 6.464011 2.199218 3.516846 4.147397 4.603293 2.796941 1.105843 5.528522 6.284102 5.871058 7.770020 7.619339 6.363694 7.909832 8.781972 9.254470 10.006073 10.211700 7.685061 6.861969 2.466227 3.862434 3.180876 2.572688 3.806352 1.794191 0.000000 4.947164 5.254596 4.900017 2.202970 2.852889 2.871740 4.187607 2.833173 1.105269 4.188551 5.209515 5.178249 6.615096 5.853649 4.642398 6.127663 7.054037 7.480424 8.252813 8.433072 6.052231 5.407780 3.081619 2.323017 2.662484 3.157367 3.855822 1.784968 1.785387 0.000000 2.548849 8.294034 4.614980 4.749481 3.445844 3.890479 2.156519 5.621624 5.797588 3.443209 2.177510 1.094643 2.769908 7.013817 5.739820 8.230828 7.289473 9.462924 8.648159 9.640677 9.677154 9.772641 4.752145 4.986567 5.984793 6.578468 5.301136 5.609836 6.721735 6.179302 0.000000 4.886675 7.849792 3.940090 6.420284 4.910909 4.631654 4.068146 7.115234 7.310459 3.473799 2.172820 2.658022 1.103413 6.070633 5.166095 7.412372 5.936565 8.418866 7.145172 8.296821 9.287214 9.737337 6.736120 5.591272 7.137971 8.186252 6.820020 7.154071 8.353252 7.365162 2.427643 0.000000 5.682170 6.601033 2.661964 6.393823 4.897861 4.150678 4.539899 6.851486 7.182101 2.791066 2.163122 3.336322 1.104211 4.559138 3.886691 5.964324 4.243373 6.870058 5.435037 6.641316 8.060519 8.710217 6.978089 4.869187 6.597565 7.956279 6.633504 7.194329 8.244384 6.977765 3.642858 1.802427 0.000000 5.536079 6.442982 2.997352 6.424324 4.910132 4.262533 4.451594 7.244588 6.967590 2.945841 2.174791 3.212616 1.106281 4.780794 3.978331 6.016694 4.776881 7.007152 5.968884 6.980678 7.827157 8.328158 6.926158 5.050306 7.096653 8.309223 7.208600 6.711502 8.066647 6.827893 3.431172 1.789798 1.767514 0.000000 6.333150 2.368643 2.124686 4.857835 4.065229 2.758353 4.987697 5.363671 4.598791 2.668163 3.982732 4.948679 4.707778 2.192527 1.105696 2.690699 3.481602 4.103562 4.657935 4.898292 3.756335 4.081615 5.861015 2.304263 4.706507 6.189530 5.925138 4.680240 5.547389 3.790048 5.959728 5.772093 4.724590 4.573687 0.000000 0.990069 8.788816 6.133868 2.544570 2.558940 3.950187 1.987545 3.509913 3.686246 4.725393 4.439982 3.232290 5.769868 8.291157 6.837737 9.194932 9.003681 10.577959 10.404869 11.117223 9.949638 9.577292 1.785616 4.689885 4.404167 4.027310 3.369401 3.681609 4.168342 4.562546 3.523984 5.816119 6.478294 6.351986 6.551445 0.000000 7.985322 4.555050 2.534557 7.450587 6.247048 4.942892 6.614012 7.599914 7.809900 3.870330 4.483956 5.864441 4.103957 2.151594 2.695042 3.427438 1.094780 3.920545 2.190229 3.443695 5.872962 6.955373 8.373394 4.955631 6.891226 8.607030 7.662008 7.999550 8.801961 7.150946 6.553390 5.052449 3.296295 4.092201 3.785489 8.533725 0.000000 11.104091 2.762570 5.872146 9.431355 8.801887 7.440436 9.727344 9.574900 8.956360 7.091238 8.252004 9.480362 8.355356 3.469606 4.706129 2.189120 3.919630 1.093519 3.440388 2.169485 2.565281 4.081728 10.500418 6.786883 8.641063 10.235087 10.141309 9.106717 9.671830 7.930620 10.397650 9.436935 7.927328 7.978093 4.803919 11.331451 5.014041 0.000000 10.512450 5.331187 4.963221 9.773184 8.676680 7.318787 9.132855 9.804269 9.975888 6.353448 7.001801 8.391389 6.473593 3.456794 4.694340 3.928982 2.176323 3.446850 1.094893 2.182005 6.220438 7.622710 10.755990 7.134283 8.966155 10.738335 9.916442 10.188965 10.906616 9.177939 9.047112 7.340588 5.615569 6.303455 5.620828 11.034565 2.534420 4.341653 0.000000 11.825254 4.648588 6.203705 10.570902 9.700879 8.288278 10.414670 10.612336 10.420060 7.600780 8.531811 9.892506 8.261640 3.940483 5.410980 3.435885 3.434030 2.170335 2.182437 1.095866 4.944874 6.469196 11.628605 7.829753 9.672954 11.407148 10.953732 10.616542 11.241525 9.465943 10.683989 9.247782 7.579542 7.940092 5.974219 12.208572 4.357367 2.485162 2.516902 0.000000 10.532397 2.120084 6.042128 8.728703 8.268343 7.063369 9.251901 9.131961 7.930122 6.960782 8.146651 9.192144 8.482124 4.089005 4.756290 2.757420 5.102084 2.835350 5.150672 4.179243 1.109227 2.189006 9.724139 6.385691 8.327556 9.685779 9.883223 7.895114 8.571937 6.937270 10.131719 9.562329 8.351102 7.987418 4.359075 10.656356 6.094174 2.332294 6.175463 4.693458 0.000000 10.504681 2.121403 6.073572 8.359199 8.079528 6.870504 9.224388 8.465739 7.614113 6.969657 8.305431 9.314582 8.806553 4.100640 4.775297 2.760818 5.111552 2.828577 5.154759 4.176292 1.109348 2.188516 9.418326 6.002696 7.542277 8.931506 9.214602 7.825741 8.142861 6.533177 10.334050 9.908243 8.561403 8.525593 4.377378 10.536068 6.106198 2.312603 6.179438 4.685995 1.802428 0.000000 10.655662 3.383211 7.243889 8.391406 8.371806 7.428587 9.542150 8.758799 7.259061 7.793936 9.074375 9.845691 9.767096 5.786850 5.977208 4.605415 7.037657 5.017763 7.318606 6.426203 2.169161 1.105163 9.314233 6.587119 8.027440 9.041421 9.693664 7.257295 7.607860 6.279851 10.849717 10.823451 9.794120 9.385253 5.185493 10.548587 7.933531 4.493951 8.387799 6.968280 2.534035 2.533761 0.000000 9.133141 2.665030 5.998089 6.723467 6.776928 5.867039 8.027331 6.994758 5.662942 6.401716 7.745526 8.439489 8.602620 4.904063 4.805172 4.003900 6.250024 4.806151 6.794526 6.172230 2.176511 1.103358 7.685718 4.947273 6.242671 7.285692 7.926260 5.815946 6.030646 4.627566 9.485966 9.646602 8.633409 8.382952 3.917467 8.986115 7.013998 4.623447 7.880826 6.911812 3.105935 2.533013 1.791900 0.000000 9.163123 2.663427 5.965430 7.172917 6.997792 6.088708 8.057106 7.781103 6.076559 6.390799 7.574901 8.303637 8.271439 4.893925 4.785436 4.001392 6.242069 4.810427 6.791528 6.174560 2.176503 1.103263 8.053297 5.401032 7.164253 8.185440 8.687972 5.906373 6.592964 5.176977 9.265237 9.292335 8.425426 7.837858 3.895849 9.124170 7.003184 4.633856 7.877864 6.917399 2.534351 3.105591 1.792262 1.789930 0.000000 0.3947192 0.1394746 0.1109497 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13436 LenP2D= 41351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.326357091297 -941.483414185960 -0.157057094663 -941.708082035546 -0.224667849586 -941.717536018278 -0.009453982731 -941.744214297378 -0.026678279100 -941.746529435687 -0.002315138309 -941.746792187503 -0.000262751816 -941.746808729119 -0.000016541617 -941.746812890305 -0.000004161186 -941.746948216342 -0.000135326037 -941.746948574361 -0.000000358018 -941.746948527569 0.000000046791 -941.746948690902 -0.000000163333 -941.746948701073 -0.000000010171 -941.746948701770 -0.000000000697 -941.746948701893 -0.000000000123 -941.746948701886 0.000000000007 -941.746948702 17 9.378345969675e+02 -5.587177174950e+03 2.010357055533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.10985616e-01 5.75776772e-01 -1.55316133e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029673302 0.003486900 -0.006562345 -0.003283743 0.008532365 -0.008106154 -0.016275764 0.002892160 0.009062092 -0.005959279 0.000890022 0.001844790 -0.003118998 0.001201621 0.000605091 0.002779760 0.001089778 -0.003951225 0.002960036 0.000946097 0.002672377 -0.003609963 -0.005760393 -0.000920572 -0.002237670 0.005651806 -0.002523316 0.014941945 -0.005951608 0.001831238 -0.003043396 -0.002066676 0.002567409 0.003426407 -0.000707953 -0.001748595 0.010423684 -0.003342398 0.008835266 -0.004557122 0.001707613 -0.002796361 0.016065586 -0.000992451 -0.006897557 -0.006488491 -0.004654231 0.004858624 -0.004418285 -0.008830253 0.009956022 0.002792532 0.002273679 -0.002598439 -0.001650227 -0.007199186 0.007820613 0.012459250 -0.001503438 -0.000410648 -0.009398530 -0.000565574 0.002038521 -0.000517652 0.006808480 -0.006096964 0.008406674 -0.002325857 -0.007757697 0.003386178 -0.001644186 -0.002279548 0.006177494 0.000603367 -0.000833977 -0.004040680 0.000178353 -0.006541304 -0.002115452 -0.003613353 0.003500210 -0.000599530 0.005116055 0.002537222 -0.004081962 -0.000458494 -0.006349311 0.005955571 -0.002594452 -0.000389548 -0.001947224 0.000724457 0.002572826 -0.005212774 0.001198411 0.001891586 0.001899809 -0.000252407 -0.001080540 0.003227754 0.003002787 0.001261681 -0.005682693 0.000213762 0.002767657 0.002665915 0.000965714 0.010202569 -0.001771244 0.001515768 -0.001345319 0.004065884 0.003311964 -0.003988170 0.001929569 -0.003655536 0.003324472 0.003748998 -0.000814453 0.000142967 0.004104683 0.002412409 -0.001731190 0.004130595 0.001198172 -0.003156731 0.003442861 0.003430031 -0.003915909 -0.000208942 -0.003775513 -0.001907286 0.000901737 0.001356641 0.003595470 0.029673302 0.005489448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.757801199544 -941.757822637345 -0.000021437801 -941.757822618227 0.000000019118 -941.757822682941 -0.000000064715 -941.757822688293 -0.000000005352 -941.757822689732 -0.000000001439 -941.757822689921 -0.000000000189 -941.757822689926 -0.000000000005 -941.757822690 8 9.369436087800e+02 -5.551953779335e+03 1.993266165150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795016 -18.784779 -13.988148 -9.968689 -9.962771 -9.957391 -9.931046 -9.922228 -9.921946 -9.912214 -9.911353 -9.908417 -9.908259 -9.906271 -9.901774 -9.900870 -9.899478 -9.897514 -9.890524 -9.889191 -9.888209 -9.875224 -0.970961 -0.961805 -0.844212 -0.778528 -0.766875 -0.731974 -0.712429 -0.691735 -0.678682 -0.663806 -0.654570 -0.618937 -0.612066 -0.587480 -0.583475 -0.556165 -0.543846 -0.530968 -0.515116 -0.499402 -0.478880 -0.470467 -0.450401 -0.435812 -0.435656 -0.425201 -0.404893 -0.394211 -0.390086 -0.389569 -0.380820 -0.379213 -0.373420 -0.361922 -0.357564 -0.355921 -0.353817 -0.350161 -0.342582 -0.332416 -0.329186 -0.327003 -0.325076 -0.316243 -0.311664 -0.306871 -0.304605 -0.303088 -0.294319 -0.284623 -0.279775 -0.277789 -0.265696 -0.224413 -0.207984 -0.206322 -0.194738 -0.167341 -0.082114 -0.028259 -0.026791 -0.011591 0.018682 0.027030 0.047561 0.079550 0.085213 0.089043 0.102555 0.110256 0.111038 0.113345 0.118272 0.120436 0.122168 0.127414 0.138177 0.141333 0.146522 0.153318 0.154716 0.156706 0.161573 0.167779 0.169785 0.173941 0.176612 0.178587 0.183375 0.187467 0.188578 0.192674 0.196162 0.199081 0.209645 0.211234 0.216616 0.221834 0.233604 0.238912 0.245738 0.249287 0.252459 0.262388 0.263079 0.264070 0.270489 0.275772 0.281659 0.289667 0.297149 0.297499 0.300487 0.309014 0.312119 0.315340 0.319027 0.329823 0.332335 0.342005 0.349639 0.352893 0.356712 0.367689 0.369567 0.372902 0.375837 0.378716 0.391719 0.394548 0.399039 0.403925 0.409155 0.411191 0.415522 0.420254 0.425972 0.429388 0.433549 0.438335 0.438622 0.453238 0.457787 0.464701 0.474833 0.484125 0.489970 0.505039 0.516616 0.518923 0.524721 0.537478 0.547497 0.555537 0.573472 0.582070 0.597676 0.614920 0.624192 0.640267 0.644383 0.649918 0.659445 0.675978 0.686796 0.701426 0.721171 0.740542 0.742512 0.761958 0.766697 0.805137 0.823867 0.835224 0.844613 0.866533 0.885823 0.895973 0.898692 0.920593 0.928005 0.937277 0.950654 0.969953 0.974670 0.986326 0.998733 1.008220 1.012986 1.022763 1.052333 1.063511 1.066613 1.073143 1.076752 1.078032 1.092875 1.098852 1.102295 1.111976 1.124227 1.128345 1.139354 1.150082 1.164580 1.174847 1.200680 1.207484 1.210380 1.234039 1.271258 1.274194 1.297012 1.322640 1.332806 1.367770 1.377336 1.452642 1.476733 1.536954 1.744468 1.794905 22.296910 22.349356 22.492950 22.529854 22.549911 22.567005 22.580665 22.618425 22.620826 22.630003 22.638929 22.652052 22.673193 22.675552 22.701690 22.713992 22.734935 22.782477 22.820509 31.578854 41.529904 41.561550 29.116078 29.116788 22.045449 15.955741 15.959623 15.956001 15.954081 15.959070 15.954403 15.953173 15.955953 15.954424 15.954400 15.955117 15.954230 15.955737 15.956351 15.953092 15.953407 15.957074 15.957097 15.955903 2.522364 2.573847 1.891719 1.540180 1.578721 1.427294 1.543586 1.624373 1.509083 1.703555 1.769563 1.350424 1.518946 1.503591 1.624851 1.444190 1.643128 1.528273 1.412195 1.510905 1.454115 1.429353 1.402516 1.416304 1.039026 1.319877 1.439216 1.234292 1.150905 1.213859 1.181144 1.250841 1.144424 1.097458 1.195967 1.365547 1.208041 1.323922 1.001610 1.349108 1.185325 1.474045 1.359484 1.328100 1.603593 1.595234 1.333780 1.330887 1.290998 1.803104 1.757149 1.475373 1.374677 1.401302 1.249895 1.616671 1.746790 1.673892 1.556685 1.477036 1.519047 1.625840 1.696892 1.524366 2.072907 1.189952 1.140186 1.162424 1.264132 1.480251 1.473104 1.299721 1.402478 1.492489 1.299869 1.149410 1.143979 1.061237 1.158203 1.165633 1.487712 1.203463 1.253861 1.341974 1.375497 1.506720 1.182726 1.117433 1.038575 1.260627 1.215788 1.434306 1.226236 1.499010 1.582505 1.233001 1.325812 1.366549 1.360501 1.422845 1.333914 1.275214 1.391897 1.303980 1.423806 1.326613 1.478800 1.554132 1.418224 1.389083 1.466675 1.326913 1.462120 1.617759 1.728283 1.635873 1.647470 1.128028 2.007697 1.621281 1.467662 1.604521 1.504518 1.806053 1.599704 1.659145 1.784261 1.936216 1.969068 1.937964 2.087178 2.219589 2.206717 1.931635 1.735608 2.216374 1.781657 2.085217 2.174244 2.293347 2.284620 2.308044 2.174134 2.248670 1.720599 2.242427 1.868643 1.762608 2.357650 1.721123 1.972891 1.850798 1.960944 1.855317 2.347721 1.925579 2.455971 3.236590 2.358059 2.333400 2.837820 2.057342 2.158046 2.528546 2.162559 2.516275 2.385015 2.447750 2.465529 2.232943 2.297457 2.455572 2.666436 2.722772 2.676188 2.640155 2.836880 2.950931 2.923407 3.036675 3.076953 2.953540 3.103471 2.835888 2.947871 2.756585 2.829788 2.927791 2.753300 2.797541 2.673658 2.461289 2.824408 2.641689 2.691533 2.574050 2.739097 2.828916 2.715048 2.774626 2.647620 2.583647 2.845193 2.938655 2.756688 2.726220 2.960606 2.759659 2.791285 2.574676 2.718151 2.746176 2.776354 2.766703 2.688918 2.985507 3.029466 2.980135 2.912834 4.009983 5.041787 5.414830 57.409871 57.410053 57.404137 57.409604 57.411981 57.409784 57.404354 57.397072 57.383398 57.404987 57.405141 57.395293 57.389978 57.391807 57.394988 57.393115 57.399742 57.381609 57.385967 80.067594 105.845381 105.841970 9.369436087800D+02 PT5107.400S 2017-12-15T08:55:08.000+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 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.402912 -0.277783 -0.073445 -0.184308 0.454070 -0.554228 0.038183 -0.695522 -0.697165 0.067833 0.406655 -0.571256 -0.829301 0.227859 -0.382928 0.261283 -0.362509 -0.383260 -0.251377 -0.228537 -0.243634 -0.696213 0.131763 0.251394 0.221078 0.216860 0.235002 0.234099 0.217400 0.218960 0.263541 0.220853 0.249488 0.234091 0.265906 0.328910 0.274009 0.249801 0.231622 0.227733 0.213441 0.212422 0.211587 0.232053 0.236480 0.00000 -9.95739 -9.93105 -9.92223 -9.92195 -9.91221 -9.91135 -9.90842 -9.90826 -9.90627 -9.90177 -9.90087 -9.89948 -9.89751 -9.89052 -9.88919 -9.88821 -9.87522 -0.97096 -0.96181 -0.84421 -0.77853 -0.76688 -0.73197 -0.71243 -0.69173 -0.67868 -0.66381 -0.65457 -0.61894 -0.61207 -0.58748 -0.58347 -0.55616 -0.54385 -0.53097 -0.51512 -0.49940 -0.47888 -0.47047 -0.45040 -0.43581 -0.43566 -0.42520 -0.40489 -0.39421 -0.39009 -0.38957 -0.38082 -0.37921 -0.37342 -0.36192 -0.35756 -0.35592 -0.35382 -0.35016 -0.34258 -0.33242 -0.32919 -0.32700 -0.32508 -0.31624 -0.31166 -0.30687 -0.30461 -0.30309 -0.29432 -0.28462 -0.27978 -0.27779 -0.26570 -0.22441 -0.20798 -0.20632 -0.19474 -0.16734 -0.08211 -0.02826 -0.02679 -0.01159 0.01868 0.02703 0.04756 0.07955 0.08521 0.08904 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0.51695 0.23947 0.51563 0.25581 0.51599 0.25871 0.51445 0.27433 0.51460 0.27613 0.50749 0.28301 0.50858 0.26145 0.50831 0.25803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.411368 -0.283810 -0.066038 -0.212135 0.481958 -0.537219 0.007140 -0.676576 -0.687485 0.047226 0.384496 -0.547355 -0.809795 0.251010 -0.370855 0.239861 -0.360767 -0.366230 -0.247527 -0.231398 -0.241409 -0.684848 0.155141 0.240130 0.221022 0.211151 0.229341 0.230174 0.212295 0.215250 0.255239 0.214948 0.247431 0.234049 0.253735 0.337291 0.274854 0.243581 0.228562 0.225301 0.211224 0.209271 0.209507 0.229974 0.233652 0.00000 8.18525367e-01 5.61322599e-01 -1.60963893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0805 1.4267 -4.0913 4.8065 -113.2363 -132.0130 -122.6337 2.8673 4.4165 -6.5202 9.3914 -9.3853 -0.0061 2.8673 4.4165 -6.5202 123.6736 -8.6623 -45.6971 28.0382 6.3128 -104.7630 24.7320 -3.2503 -22.2571 -25.8611 -8484.3581 -973.4830 -2828.0009 -129.7541 422.5341 -83.2726 404.0323 68.0592 380.1121 -1678.1029 -1932.3096 -628.9593 0.9212 51.2882 -19.5924 0 -941.7578227 9.34E-9 6.302E-6 6.982255,-6.977751,-0.0045039,2.1317367,3.2835813,-4.8476062 C01 [X(C19H23N1O2)] 0.8185254 0.5613226 -1.6096389 @ -0.000003836 0.000010602 -0.000000309 0.000012326 -0.000000442 -0.000014206 -0.000010386 0.000007130 0.000004223 0.000007469 -0.000001886 0.000000741 0.000002199 0.000003548 -0.000022456 -0.000010552 0.000002253 0.000014052 0.000008401 -0.000008522 0.000003828 0.000002353 0.000010091 -0.000000513 -0.000001592 -0.000008656 -0.000002807 0.000024340 -0.000013465 -0.000009417 0.000006802 0.000002596 -0.000003130 -0.000014733 0.000002631 0.000013495 -0.000006296 0.000001341 -0.000002089 -0.000017755 0.000004975 -0.000004882 -0.000004653 0.000002690 0.000000442 0.000008544 0.000002472 0.000015201 0.000009064 -0.000009207 0.000004583 -0.000002232 0.000008634 -0.000012737 -0.000008985 0.000002054 0.000003118 0.000003763 0.000002143 -0.000001608 -0.000003793 -0.000000869 0.000016279 0.000010926 -0.000006173 -0.000002885 -0.000004255 0.000000463 0.000001874 -0.000000175 0.000001193 -0.000000208 -0.000002604 -0.000006981 0.000000987 -0.000000047 -0.000002189 0.000000504 0.000000498 -0.000004293 0.000001324 0.000000660 0.000001081 0.000000064 0.000000306 0.000000899 0.000002231 -0.000001275 0.000001950 -0.000000949 0.000002238 -0.000002558 -0.000004134 0.000000895 -0.000001547 0.000000752 0.000001506 0.000001193 0.000002988 0.000000923 0.000000430 0.000000644 0.000004460 -0.000002414 -0.000000962 -0.000003028 -0.000006318 -0.000003135 -0.000000628 0.000001703 0.000000408 -0.000001709 0.000000535 -0.000002649 0.000003784 0.000000850 -0.000000048 -0.000000009 -0.000001959 0.000003439 -0.000000312 0.000001680 -0.000003303 -0.000002759 -0.000002996 0.000001369 -0.000003862 0.000003547 0.000000635 -0.000001863 0.000001202 -0.000002204 -0.000004119 0.000000587 0.000001449 274.2087999999998 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232784 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22101.inp" -scrdir="/scratch/" chk=000232784-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 000232784 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000032 0.071314 0.019088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.593754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.9861883950 266 620 266 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.649640 0.000000 5.651836 4.106352 0.000000 3.031948 6.845981 5.051881 0.000000 2.497780 6.314808 3.795446 1.533799 0.000000 3.744031 5.048570 2.495954 2.558042 1.412665 0.000000 1.410595 7.331873 4.246682 2.594502 1.424003 2.418225 0.000000 4.005848 7.174634 5.468840 1.553078 2.546098 3.188938 3.589732 0.000000 4.205418 6.255819 5.418841 1.551294 2.559420 3.108113 3.717498 2.560620 0.000000 4.235915 4.987088 1.418708 3.884995 2.488116 1.421411 2.829083 4.486368 4.458890 0.000000 3.701918 6.267355 2.442046 4.420072 2.887252 2.463571 2.462568 5.150654 5.224418 1.434812 0.000000 2.386589 7.304878 3.721587 3.892277 2.472227 2.796424 1.414640 4.763181 4.896275 2.440292 1.407030 0.000000 4.928761 6.753198 2.862730 5.934384 4.401672 3.855972 3.853657 6.611902 6.695683 2.560052 1.514423 2.545889 0.000000 7.928395 2.405077 2.431060 6.744836 5.793691 4.386304 6.520612 6.993064 6.691659 3.746550 4.842497 6.121272 4.979320 0.000000 6.489773 2.792295 1.314450 5.360818 4.352913 2.958839 5.088121 5.754815 5.376764 2.385614 3.608300 4.787344 4.069837 1.470524 0.000000 8.932902 1.404154 3.722898 7.414030 6.669156 5.291853 7.548700 7.649087 7.084732 4.904679 6.090604 7.297648 6.314000 1.432369 2.519691 0.000000 8.534280 3.704182 2.895805 7.673580 6.590367 5.209427 7.132146 7.824199 7.828622 4.310982 5.146107 6.516457 4.924067 1.420862 2.519559 2.449779 0.000000 10.292619 2.484662 4.903442 8.790918 8.045171 6.653325 8.897254 8.939218 8.464066 6.184747 7.300243 8.568863 7.344270 2.473798 3.818723 1.416455 2.826224 0.000000 9.940938 4.236443 4.303108 9.005226 7.973565 6.582047 8.539254 9.084129 9.091426 5.718633 6.525210 7.906159 6.181919 2.466636 3.814991 2.834091 1.407866 2.455580 0.000000 10.737792 3.756428 5.128372 9.497785 8.611117 7.198803 9.327264 9.580567 9.366728 6.517871 7.478974 8.827891 7.281857 2.844628 4.315134 2.446540 2.438694 1.412447 1.415325 0.000000 9.889547 1.476678 5.581431 7.888916 7.538355 6.353543 8.621553 8.190648 7.088441 6.414607 7.697717 8.683308 8.195118 3.762904 4.267940 2.473948 4.923195 2.889306 5.149487 4.301444 0.000000 9.642873 2.410750 6.149462 7.451864 7.340417 6.354060 8.494347 7.848337 6.406452 6.690170 7.975613 8.764303 8.679960 4.803988 4.894101 3.735113 6.112845 4.386232 6.534561 5.792383 1.526310 0.000000 2.557122 7.885060 5.939279 1.114020 2.176760 3.465131 2.682148 2.154438 2.144579 4.663477 4.920865 4.093437 6.410866 7.764860 6.348212 8.466621 8.659925 9.854682 10.015125 10.548624 8.910782 8.401959 0.000000 4.649908 4.348266 2.725379 2.741212 2.165561 1.096924 3.414994 3.079255 2.916933 2.169677 3.449475 3.892530 4.726587 4.034193 2.727006 4.726935 5.020266 6.084840 6.310762 6.757882 5.571813 5.532759 3.811508 0.000000 4.755859 6.351211 4.935471 2.198100 2.821690 2.941171 4.049960 1.105286 2.837417 4.195431 5.107762 5.024158 6.501435 6.193244 5.074137 6.784971 7.030947 8.023720 8.228070 8.665971 7.353767 7.113908 3.084989 2.515049 0.000000 4.703460 7.819730 6.500287 2.204308 3.510017 4.205227 4.508187 1.106053 2.792541 5.548317 6.224568 5.766332 7.699300 7.875679 6.678681 8.408423 8.767855 9.679104 9.988007 10.395989 8.701980 8.215959 2.486847 3.978411 1.789233 0.000000 3.763875 7.854630 5.639723 2.208374 2.789799 3.515456 3.481141 1.104625 3.527878 4.607875 5.050506 4.559501 6.440833 7.361645 6.136482 8.168089 8.023834 9.426149 9.295303 9.927999 8.964440 8.748246 2.518747 3.632261 1.783600 1.794332 0.000000 4.120177 6.353467 5.541013 2.205813 2.802943 3.376328 3.698399 3.527812 1.104491 4.548063 5.166842 4.786728 6.574972 6.848718 5.501821 7.228013 8.014874 8.626315 9.291050 9.555772 7.163684 6.416888 2.510303 3.381556 3.852620 3.808725 4.383988 0.000000 4.862675 6.997135 6.464012 2.199219 3.516846 4.147397 4.603293 2.796942 1.105844 5.528522 6.284103 5.871058 7.770020 7.619339 6.363694 7.909832 8.781972 9.254470 10.006073 10.211700 7.685061 6.861969 2.466227 3.862434 3.180877 2.572688 3.806352 1.794191 0.000000 4.947164 5.254596 4.900018 2.202970 2.852888 2.871739 4.187607 2.833173 1.105268 4.188550 5.209515 5.178250 6.615095 5.853650 4.642398 6.127663 7.054037 7.480424 8.252813 8.433072 6.052231 5.407780 3.081619 2.323018 2.662484 3.157367 3.855822 1.784967 1.785386 0.000000 2.548849 8.294034 4.614980 4.749480 3.445844 3.890479 2.156518 5.621623 5.797588 3.443209 2.177509 1.094643 2.769907 7.013817 5.739820 8.230829 7.289473 9.462924 8.648159 9.640677 9.677154 9.772640 4.752145 4.986567 5.984792 6.578468 5.301136 5.609836 6.721735 6.179302 0.000000 4.886675 7.849792 3.940089 6.420283 4.910909 4.631654 4.068146 7.115234 7.310459 3.473799 2.172820 2.658022 1.103413 6.070632 5.166095 7.412372 5.936564 8.418865 7.145171 8.296821 9.287214 9.737337 6.736119 5.591272 7.137970 8.186251 6.820020 7.154070 8.353252 7.365162 2.427643 0.000000 5.682169 6.601032 2.661964 6.393822 4.897860 4.150678 4.539899 6.851485 7.182100 2.791065 2.163121 3.336322 1.104212 4.559138 3.886691 5.964325 4.243373 6.870058 5.435037 6.641316 8.060519 8.710217 6.978088 4.869186 6.597564 7.956278 6.633504 7.194328 8.244384 6.977765 3.642858 1.802427 0.000000 5.536078 6.442982 2.997353 6.424324 4.910132 4.262533 4.451593 7.244588 6.967590 2.945841 2.174791 3.212616 1.106281 4.780795 3.978331 6.016694 4.776881 7.007153 5.968884 6.980679 7.827158 8.328158 6.926157 5.050306 7.096653 8.309222 7.208601 6.711501 8.066647 6.827893 3.431172 1.789797 1.767514 0.000000 6.333150 2.368642 2.124686 4.857835 4.065228 2.758353 4.987698 5.363671 4.598790 2.668164 3.982732 4.948680 4.707778 2.192528 1.105696 2.690699 3.481601 4.103562 4.657935 4.898292 3.756335 4.081614 5.861015 2.304263 4.706507 6.189530 5.925138 4.680240 5.547389 3.790048 5.959729 5.772093 4.724590 4.573688 0.000000 0.990069 8.788816 6.133868 2.544570 2.558940 3.950186 1.987544 3.509913 3.686246 4.725393 4.439981 3.232290 5.769867 8.291157 6.837737 9.194932 9.003681 10.577959 10.404868 11.117222 9.949638 9.577291 1.785615 4.689885 4.404167 4.027310 3.369401 3.681609 4.168342 4.562546 3.523984 5.816119 6.478293 6.351985 6.551445 0.000000 7.985322 4.555049 2.534557 7.450587 6.247048 4.942893 6.614013 7.599914 7.809900 3.870330 4.483956 5.864442 4.103958 2.151594 2.695042 3.427438 1.094780 3.920546 2.190229 3.443695 5.872963 6.955373 8.373394 4.955631 6.891227 8.607030 7.662009 7.999550 8.801962 7.150947 6.553390 5.052448 3.296295 4.092202 3.785490 8.533725 0.000000 11.104090 2.762570 5.872145 9.431354 8.801886 7.440436 9.727344 9.574899 8.956360 7.091237 8.252004 9.480362 8.355355 3.469605 4.706128 2.189120 3.919629 1.093519 3.440388 2.169484 2.565282 4.081728 10.500417 6.786882 8.641063 10.235087 10.141308 9.106717 9.671830 7.930620 10.397649 9.436934 7.927328 7.978093 4.803919 11.331450 5.014041 0.000000 10.512450 5.331187 4.963220 9.773184 8.676680 7.318787 9.132855 9.804269 9.975887 6.353449 7.001801 8.391389 6.473593 3.456793 4.694340 3.928982 2.176324 3.446850 1.094893 2.182005 6.220439 7.622710 10.755990 7.134282 8.966155 10.738335 9.916443 10.188965 10.906616 9.177939 9.047112 7.340588 5.615570 6.303455 5.620828 11.034564 2.534420 4.341652 0.000000 11.825253 4.648587 6.203704 10.570901 9.700878 8.288278 10.414670 10.612335 10.420059 7.600780 8.531811 9.892506 8.261640 3.940483 5.410979 3.435884 3.434030 2.170335 2.182437 1.095865 4.944874 6.469196 11.628604 7.829752 9.672954 11.407147 10.953732 10.616541 11.241524 9.465943 10.683988 9.247782 7.579542 7.940092 5.974219 12.208571 4.357367 2.485161 2.516901 0.000000 10.532397 2.120084 6.042129 8.728703 8.268343 7.063369 9.251902 9.131961 7.930122 6.960782 8.146651 9.192145 8.482124 4.089006 4.756290 2.757420 5.102084 2.835350 5.150672 4.179243 1.109227 2.189005 9.724139 6.385691 8.327557 9.685779 9.883224 7.895114 8.571937 6.937270 10.131719 9.562329 8.351103 7.987419 4.359075 10.656355 6.094174 2.332294 6.175463 4.693457 0.000000 10.504680 2.121403 6.073572 8.359199 8.079527 6.870504 9.224388 8.465738 7.614112 6.969657 8.305431 9.314583 8.806553 4.100640 4.775297 2.760818 5.111552 2.828577 5.154759 4.176292 1.109348 2.188516 9.418325 6.002696 7.542277 8.931506 9.214602 7.825741 8.142861 6.533178 10.334050 9.908242 8.561403 8.525593 4.377378 10.536068 6.106198 2.312603 6.179438 4.685995 1.802428 0.000000 10.655661 3.383211 7.243889 8.391406 8.371805 7.428587 9.542150 8.758798 7.259061 7.793935 9.074375 9.845691 9.767095 5.786851 5.977207 4.605415 7.037656 5.017763 7.318606 6.426203 2.169161 1.105163 9.314233 6.587118 8.027440 9.041421 9.693664 7.257295 7.607860 6.279852 10.849716 10.823450 9.794120 9.385253 5.185492 10.548586 7.933532 4.493951 8.387799 6.968279 2.534034 2.533760 0.000000 9.133141 2.665031 5.998089 6.723467 6.776928 5.867039 8.027332 6.994758 5.662942 6.401716 7.745526 8.439490 8.602619 4.904064 4.805171 4.003900 6.250023 4.806151 6.794526 6.172230 2.176511 1.103358 7.685718 4.947273 6.242672 7.285692 7.926260 5.815946 6.030646 4.627567 9.485966 9.646602 8.633409 8.382952 3.917466 8.986114 7.013998 4.623447 7.880826 6.911812 3.105935 2.533013 1.791900 0.000000 9.163123 2.663428 5.965430 7.172917 6.997792 6.088708 8.057107 7.781102 6.076559 6.390798 7.574901 8.303637 8.271439 4.893926 4.785436 4.001392 6.242069 4.810427 6.791528 6.174560 2.176503 1.103263 8.053297 5.401032 7.164254 8.185440 8.687972 5.906373 6.592964 5.176977 9.265237 9.292335 8.425426 7.837858 3.895849 9.124170 7.003185 4.633857 7.877864 6.917399 2.534351 3.105591 1.792262 1.789930 0.000000 C19H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,8,9,13,21,19,20,17,18,12,6,15,4,11,14,5,10,7,16,3,1,2/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s4;s3s6;s10;s7s11;s11;;s3s14;s2s14;s14;s16;s17;s18s19;s2;s21;s4;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s15;s1;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947192 0.1394746 0.1109497 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= 15931 NPrTT= 80731 LenC2= 13436 LenP2D= 41351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.359340339016 -941.507665338981 -0.148324999965 -941.710930623782 -0.203265284802 -941.718490270970 -0.007559647187 -941.754853552402 -0.036363281432 -941.757559011488 -0.002705459086 -941.757801994767 -0.000242983278 -941.757826925281 -0.000024930514 -941.757833368697 -0.000006443416 -941.757784314526 0.000049054171 -941.757784503288 -0.000000188762 -941.757784519191 -0.000000015903 -941.757784676625 -0.000000157434 -941.757784686358 -0.000000009733 -941.757784687150 -0.000000000792 -941.757784687220 -0.000000000070 -941.757784687228 -0.000000000009 -941.757784687 17 9.369437944517e+02 -5.551954215102e+03 1.993266447568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063487. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.38D+03 2.99D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.04D+02 2.66D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.60D-01 6.36D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.18D-04 1.22D-03. 78 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.44D-08 2.29D-05. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.89D-12 3.27D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.80D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.415 9.810 251.425 -19.032 -1.717 135.585 762.956 1.078 452.671 -54.229 -5.284 219.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4324.500S 2017-12-15T09:13:29.000+01:00 -18.79501 -18.78477 -13.98815 -9.96868 -9.96277 -9.95738 -9.93105 -9.92223 -9.92194 -9.91221 -9.91135 -9.90842 -9.90825 -9.90626 -9.90177 -9.90087 -9.89948 -9.89750 -9.89051 -9.88919 -9.88822 -9.87522 -0.97096 -0.96180 -0.84421 -0.77852 -0.76687 -0.73197 -0.71243 -0.69173 -0.67868 -0.66381 -0.65457 -0.61894 -0.61206 -0.58748 -0.58347 -0.55616 -0.54384 -0.53097 -0.51511 -0.49940 -0.47888 -0.47046 -0.45040 -0.43581 -0.43566 -0.42520 -0.40489 -0.39421 -0.39009 -0.38957 -0.38082 -0.37921 -0.37342 -0.36192 -0.35756 -0.35592 -0.35382 -0.35016 -0.34258 -0.33241 -0.32919 -0.32700 -0.32507 -0.31624 -0.31166 -0.30687 -0.30461 -0.30309 -0.29432 -0.28462 -0.27977 -0.27779 -0.26569 -0.22441 -0.20798 -0.20632 -0.19473 -0.16734 -0.08211 -0.02825 -0.02679 -0.01159 0.01868 0.02703 0.04757 0.07955 0.08522 0.08904 0.10256 0.11027 0.11105 0.11336 0.11827 0.12044 0.12217 0.12742 0.13818 0.14134 0.14653 0.15332 0.15472 0.15670 0.16158 0.16779 0.16980 0.17395 0.17662 0.17859 0.18338 0.18747 0.18859 0.19268 0.19616 0.19909 0.20965 0.21124 0.21662 0.22183 0.23363 0.23892 0.24575 0.24930 0.25247 0.26240 0.26308 0.26409 0.27050 0.27578 0.28168 0.28968 0.29716 0.29751 0.30053 0.30902 0.31213 0.31536 0.31904 0.32985 0.33233 0.34198 0.34968 0.35289 0.35669 0.36769 0.36957 0.37292 0.37584 0.37874 0.39172 0.39457 0.39906 0.40393 0.40918 0.41122 0.41554 0.42026 0.42598 0.42940 0.43357 0.43835 0.43862 0.45326 0.45781 0.46472 0.47485 0.48413 0.48996 0.50502 0.51662 0.51891 0.52474 0.53749 0.54749 0.55559 0.57347 0.58209 0.59768 0.61493 0.62419 0.64028 0.64438 0.64994 0.65944 0.67600 0.68678 0.70143 0.72118 0.74051 0.74251 0.76196 0.76673 0.80514 0.82386 0.83522 0.84462 0.86655 0.88583 0.89598 0.89870 0.92059 0.92800 0.93728 0.95065 0.96997 0.97466 0.98631 0.99874 1.00823 1.01298 1.02276 1.05235 1.06351 1.06661 1.07314 1.07676 1.07804 1.09289 1.09886 1.10229 1.11198 1.12424 1.12835 1.13937 1.15012 1.16458 1.17486 1.20068 1.20749 1.21037 1.23404 1.27127 1.27419 1.29704 1.32264 1.33282 1.36777 1.37734 1.45266 1.47673 1.53696 1.74446 1.79491 22.29691 22.34936 22.49295 22.52986 22.54991 22.56701 22.58067 22.61842 22.62082 22.63001 22.63893 22.65206 22.67319 22.67555 22.70169 22.71400 22.73495 22.78248 22.82052 31.57885 41.52991 41.56155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.411420 -0.283852 -0.066056 -0.212319 0.481835 -0.537087 0.007228 -0.676578 -0.687401 0.047271 0.384603 -0.547384 -0.809754 0.250983 -0.370855 0.239872 -0.360777 -0.366256 -0.247499 -0.231391 -0.241343 -0.684831 0.155165 0.240081 0.221037 0.211154 0.229344 0.230165 0.212295 0.215236 0.255258 0.214935 0.247418 0.234030 0.253749 0.337278 0.274883 0.243559 0.228557 0.225298 0.211217 0.209236 0.209503 0.229965 0.233647 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 N C C C C C C C C C C C C C C C C C C C -0.074142 -0.283852 -0.066056 -0.057154 0.481835 -0.297006 0.007228 -0.015043 -0.029705 0.047271 0.384603 -0.292126 -0.113370 0.250983 -0.117105 0.239872 -0.085894 -0.122698 -0.018942 -0.006093 0.179109 -0.011716 0.00000 -9.38967269e-01 1.64060540e+00 6.09776141e-02 3.96414853e+02 9.80975400e+00 2.51424803e+02 -1.90323746e+01 -1.71667732e+00 1.35585377e+02 -6.3189 -4.0792 0.0006 0.0006 0.0007 6.1155 14.5162 24.3658 34.7427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2263 23.8694 34.7111 41.9817 66.6082 76.6703 91.4611 98.3646 102.7824 127.3545 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