Gaussian 09 GINC-KIMIK2027 CBGUSER 000201764 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29601.inp" -scrdir="/scratch/" chk=000201764.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 000201764 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 12 16 21 17 21 6 7 10 8 9 12 8 25 26 9 27 28 29 30 31 32 11 33 34 13 14 15 16 35 18 36 19 20 17 18 37 22 38 23 39 40 41 24 42 24 43 44 1.2205 1.3894 1.4656 1.3904 1.4651 1.5007 1.5011 1.5017 1.4898 1.4844 1.4076 1.5415 1.1135 1.111 1.5446 1.1107 1.1116 1.1156 1.1133 1.1162 1.1103 1.5112 1.117 1.1129 1.4208 1.3956 1.5008 1.3743 1.0891 1.415 1.0892 1.4001 1.4004 1.4276 1.3756 1.0857 1.398 1.0897 1.3978 1.0903 1.0978 1.0977 1.3989 1.0889 1.399 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 16 17 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 4 11 11 33 10 10 13 1 1 5 11 11 16 11 11 18 12 12 19 2 2 13 3 3 16 14 14 17 15 15 22 15 15 23 2 2 2 3 3 40 19 19 24 20 20 24 22 22 23 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 21 21 7 10 10 9 12 12 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 13 14 14 5 15 15 16 35 35 18 36 36 19 20 20 13 17 17 16 18 18 17 37 37 22 38 38 23 39 39 3 40 41 40 41 41 24 42 42 24 43 43 23 44 44 106.0623 105.9701 110.4943 110.9332 110.0953 112.3026 118.3947 122.6498 109.6477 107.8919 113.1383 109.1234 110.0197 106.8978 108.9763 113.2719 108.1931 110.053 109.0755 107.1724 111.3635 109.4734 107.7734 110.0927 110.3783 107.6585 111.1134 107.6027 111.0273 109.6925 110.2106 107.0698 110.5419 107.8649 112.9091 108.1176 110.8376 106.3253 118.7585 119.7627 121.4597 120.2391 122.7479 116.8229 116.1391 120.9022 122.951 122.0818 120.0721 117.846 119.2343 120.1307 120.5844 127.9248 109.8429 122.2323 109.9491 128.0914 121.9595 116.1268 121.5419 122.3312 119.5431 120.1534 120.2983 119.5541 120.0662 120.3783 108.1756 107.861 107.8571 107.8954 107.8919 116.8865 120.0954 119.8774 120.0255 120.085 119.8794 120.0349 120.135 119.9353 119.9288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 21 21 16 16 16 21 21 17 17 17 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 33 33 34 34 10 10 14 14 10 10 13 13 1 1 5 5 11 11 35 35 11 11 36 36 12 12 20 20 12 12 19 19 2 2 13 13 3 3 16 16 15 15 38 38 15 15 39 39 19 19 42 42 20 20 43 43 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 16 16 21 21 21 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 17 3 40 41 16 18 2 40 41 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 6 29 30 6 29 30 7 31 32 7 31 32 1 15 1 15 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 13 14 13 14 13 14 16 35 16 35 18 36 18 36 19 20 19 20 2 17 2 17 17 37 17 37 22 38 22 38 23 39 23 39 3 18 3 18 14 37 14 37 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -179.9594 -0.0082 0.0593 -116.4018 116.5142 0.0838 -179.8072 -0.0881 116.3506 -116.5205 -59.4417 -178.179 63.7794 178.1672 59.4299 -58.6117 60.1698 -62.691 178.6459 -176.9496 60.1896 -58.4735 -66.8239 175.1622 57.9793 170.5535 52.5396 -64.6432 -53.9231 -175.9003 67.2776 98.2802 -23.697 -140.519 54.9025 -65.1951 177.94 -95.9395 143.9629 27.098 12.4067 -172.4677 161.5815 -23.2928 55.5234 177.1413 -64.1439 173.4968 -64.8852 53.8295 -69.5177 52.1003 170.815 -57.3786 61.4711 179.1156 67.3912 -173.7591 -56.1146 -175.2998 -56.4502 61.1944 -48.5028 133.0612 69.3564 -109.0796 -174.4768 7.0872 -178.2612 2.7177 0.1471 -178.8739 178.0898 -1.8954 -0.3028 179.7119 -73.707 103.7221 111.3002 -71.2706 -179.9602 0.0941 -0.9612 179.0931 0.1969 -179.8867 -179.8175 0.0989 178.0767 -1.0941 0.6596 -178.5112 -177.8975 1.6649 -0.5035 179.0589 -0.0492 179.8497 179.9053 -0.1958 179.9247 0.009 0.0455 -179.8702 -0.35 -179.8795 178.8196 -0.7099 0.0374 179.7311 -179.5236 0.1701 -0.1106 -179.7631 179.4181 -0.2344 0.2681 179.9206 -179.4251 0.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13655 LenP2D= 42854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00161 0.00336 0.00481 0.00592 0.00666 0.00743 0.01079 0.01457 0.01570 0.01684 0.01816 0.01976 0.02000 0.02026 0.02032 0.02062 0.02093 0.02102 0.02104 0.02107 0.02110 0.02111 0.02125 0.02187 0.02193 0.02325 0.02595 0.02622 0.03993 0.04353 0.04549 0.04676 0.04804 0.05330 0.05449 0.05986 0.06105 0.06368 0.07522 0.07870 0.08049 0.08625 0.08769 0.08894 0.08929 0.09155 0.09861 0.09973 0.11568 0.11784 0.12346 0.13411 0.15075 0.15171 0.15881 0.15914 0.15952 0.15984 0.15998 0.16001 0.16019 0.16384 0.18016 0.21219 0.21459 0.21765 0.22000 0.22038 0.22468 0.23356 0.23462 0.23530 0.24263 0.24569 0.24833 0.25071 0.26127 0.27025 0.27771 0.28620 0.30222 0.30697 0.31318 0.31586 0.31852 0.32014 0.32059 0.32120 0.32248 0.32277 0.32424 0.32452 0.32491 0.32543 0.32701 0.33092 0.33443 0.33717 0.33948 0.34734 0.34848 0.34897 0.34909 0.34922 0.34928 0.34978 0.35323 0.35527 0.36426 0.38121 0.39535 0.40527 0.41794 0.41906 0.42732 0.44167 0.44718 0.45307 0.45786 0.45881 0.46607 0.47620 0.48377 0.50820 0.85969 RFO step: Lambda=-1.71699708D-07. 1 2 3 0.00133434 0.00000113 0.00000000 0.00000911 0.00000908 0.00000908 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 R47 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 A79 A80 A81 A82 A83 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 D115 D116 D117 D118 D119 D120 2.41053 2.68449 2.80894 2.68242 2.81039 2.80716 2.79820 2.80216 2.79923 2.79440 2.63766 2.90861 2.08658 2.11444 2.92040 2.11786 2.09087 2.08163 2.09276 2.09462 2.07922 2.88330 2.09613 2.11562 2.69651 2.67520 2.85427 2.63341 2.06540 2.69073 2.07123 2.67995 2.68230 2.66974 2.63680 2.06511 2.66639 2.06908 2.66921 2.07144 2.08039 2.09131 2.67469 2.07038 2.67252 2.07048 2.07072 1.83398 1.83132 1.93159 1.97154 1.96734 1.98174 2.07839 2.20015 1.92313 1.89746 1.94303 1.90858 1.90758 1.88337 1.93114 1.95266 1.90102 1.89568 1.89954 1.88253 1.93890 1.88021 1.89380 1.93057 1.90446 1.91542 1.92642 1.90875 1.91847 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0.00001 0.00008 0.00010 0.00014 0.00067 0.00068 0.00073 -0.00007 -0.00008 -0.00008 -0.00069 -0.00070 -0.00069 0.00003 0.00007 0.00068 0.00073 -0.00002 -0.00009 -0.00011 -0.00001 -0.00008 -0.00010 0.00004 -0.00003 -0.00005 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00072 0.00062 0.00076 0.00066 0.00082 0.00072 -0.00003 -0.00015 0.00007 -0.00005 0.00007 0.00008 -0.00004 -0.00002 -0.00033 -0.00040 -0.00037 -0.00044 -0.00001 -0.00008 0.00012 0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00001 0.00001 0.00009 -0.00006 0.00001 0.00003 -0.00001 0.00008 0.00005 -0.00005 -0.00008 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00005 0.00013 0.00002 0.00019 -0.00007 -0.00003 -0.00006 0.00003 -0.00006 -0.00011 -0.00005 0.00002 0.00002 -0.00012 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00015 0.00001 0.00001 -0.00001 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-0.00008 -0.00010 -0.00018 0.00011 0.00027 0.00017 0.00022 0.00038 0.00028 0.00003 0.00019 0.00007 -0.00016 0.00000 -0.00012 -0.00027 -0.00019 -0.00026 -0.00012 -0.00004 -0.00011 0.00041 0.00043 0.00039 0.00021 0.00023 0.00019 0.00050 0.00063 0.00068 0.00081 -0.00003 -0.00017 -0.00012 0.00000 -0.00014 -0.00009 0.00004 -0.00010 -0.00005 -0.00020 -0.00024 -0.00011 -0.00037 -0.00041 -0.00028 -0.00029 -0.00034 -0.00021 -0.00013 -0.00037 -0.00049 -0.00073 -0.00032 -0.00057 0.00010 -0.00007 0.00034 0.00018 -0.00015 0.00012 -0.00039 -0.00012 -0.00209 -0.00174 -0.00221 -0.00186 -0.00058 -0.00015 -0.00041 0.00002 0.00023 0.00030 -0.00004 0.00003 -0.00005 0.00004 -0.00037 -0.00028 -0.00001 -0.00011 0.00035 0.00025 0.00002 0.00035 -0.00034 -0.00001 0.00037 0.00029 -0.00002 -0.00010 0.00020 0.00013 0.00012 0.00004 -0.00017 -0.00015 -0.00007 -0.00005 -0.00002 -0.00001 0.00006 0.00006 0.00000 0.00000 -0.00002 -0.00002 2.41055 2.68453 2.80908 2.68244 2.81058 2.80710 2.79818 2.80210 2.79926 2.79434 2.63754 2.90856 2.08660 2.11446 2.92028 2.11786 2.09090 2.08161 2.09277 2.09463 2.07925 2.88315 2.09614 2.11564 2.69650 2.67517 2.85434 2.63343 2.06541 2.69067 2.07123 2.67991 2.68235 2.66960 2.63685 2.06512 2.66643 2.06909 2.66920 2.07143 2.08044 2.09125 2.67470 2.07038 2.67251 2.07049 2.07072 1.83438 1.83177 1.93177 1.97156 1.96727 1.98171 2.07854 2.20007 1.92303 1.89752 1.94304 1.90862 1.90756 1.88339 1.93095 1.95263 1.90115 1.89567 1.89962 1.88256 1.93880 1.88014 1.89393 1.93058 1.90445 1.91546 1.92633 1.90874 1.91841 1.89905 1.91117 1.89980 1.97059 1.86432 1.95675 1.90717 1.90267 1.85815 2.08315 2.10131 2.09801 2.12165 2.09282 2.06808 2.04629 2.09628 2.14046 2.12868 2.08108 2.07342 2.06012 2.13713 2.08069 2.22620 1.92312 2.13342 1.92826 2.23167 2.12255 2.03735 2.12564 2.12017 2.10130 2.07075 2.11095 2.10067 2.09113 2.09079 1.87781 1.90320 1.90282 1.90222 1.90237 1.97309 2.09688 2.09177 2.09446 2.09634 2.09082 2.09599 2.08999 2.09665 2.09646 -3.03614 0.13717 -0.21994 -2.28067 1.84075 -0.13878 3.04303 0.22027 2.28164 -1.84072 -1.02490 -3.11628 1.09444 3.03366 0.94228 -1.13019 1.03197 -1.08422 3.11937 -3.02422 1.14277 -0.93683 -1.19979 2.98663 0.95755 2.87756 0.78079 -1.24828 -0.92875 -3.04567 1.16481 1.99850 -0.11842 -2.19113 0.92448 -1.16417 3.03430 -1.98513 2.20941 0.12469 -0.09763 3.00585 2.80037 -0.37934 0.95939 3.04646 -1.12790 3.04404 -1.15207 0.95675 -1.18094 0.90613 3.01495 -0.96536 1.12913 -3.07950 1.18420 -3.00450 -0.92995 -3.05367 -0.95919 1.11537 -0.72745 2.45472 1.34456 -1.75646 -2.91437 0.26780 -3.09068 0.06912 0.01042 -3.11297 3.09077 -0.05171 -0.00990 3.13081 -0.70883 2.32187 2.47023 -0.78226 -3.10898 -0.00257 0.01391 3.12032 0.00101 3.13383 -3.13971 -0.00688 3.06743 -0.05346 0.03305 -3.08785 -3.04601 0.05836 -0.01657 3.08780 0.00116 3.10547 -3.11071 -0.00640 3.10439 -0.02847 0.00704 -3.12582 -0.02337 3.13090 3.09705 -0.03186 -0.00961 3.12408 -3.11398 0.01971 -0.00310 -3.13070 3.12579 -0.00181 0.01952 -3.13606 -3.11415 0.01345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.006250 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.554133e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 12 16 21 17 21 6 7 10 8 9 12 8 25 26 9 27 28 29 30 31 32 11 33 34 13 14 15 16 35 18 36 19 20 17 18 37 22 38 23 39 40 41 24 42 24 43 44 1.2756 1.4206 1.4864 1.4195 1.4872 1.4855 1.4807 1.4828 1.4813 1.4787 1.3958 1.5392 1.1042 1.1189 1.5454 1.1207 1.1064 1.1015 1.1074 1.1084 1.1003 1.5258 1.1092 1.1195 1.4269 1.4157 1.5104 1.3935 1.093 1.4239 1.096 1.4182 1.4194 1.4128 1.3953 1.0928 1.411 1.0949 1.4125 1.0962 1.1009 1.1067 1.4154 1.0956 1.4142 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 A80 A81 A82 A83 16 17 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 4 11 11 33 10 10 13 1 1 5 11 11 16 11 11 18 12 12 19 2 2 13 3 3 16 14 14 17 15 15 22 15 15 23 2 2 2 3 3 40 19 19 24 20 20 24 22 22 23 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 21 21 7 10 10 9 12 12 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 13 14 14 5 15 15 16 35 35 18 36 36 19 20 20 13 17 17 16 18 18 17 37 37 22 38 38 23 39 39 3 40 41 40 41 41 24 42 42 24 43 43 23 44 44 105.0795 104.927 110.6719 112.9611 112.7202 113.5455 119.0828 126.0595 110.1874 108.7166 111.3274 109.3535 109.2964 107.909 110.6463 111.8794 108.9203 108.6143 108.8355 107.8609 111.0906 107.7283 108.507 110.6136 109.1176 109.7456 110.3755 109.3636 109.9203 108.806 109.4985 108.8469 112.9212 106.83 112.0973 109.2667 109.0142 106.4597 119.3628 120.3912 120.2044 121.5589 119.9026 118.5023 117.2444 120.1021 122.6447 121.9677 119.236 118.7962 118.023 122.4611 119.2133 127.5538 110.182 122.2383 110.4817 127.867 121.6104 116.7313 121.7901 121.4766 120.3987 118.6376 120.9529 120.3582 119.8136 119.7941 107.5974 109.0444 109.038 108.9814 109.0057 113.0307 120.1396 119.8523 120.0041 120.1137 119.7935 120.0912 119.7475 120.1286 120.1191 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D115 D116 D117 D118 D119 21 21 16 16 16 21 21 17 17 17 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 33 33 34 34 10 10 14 14 10 10 13 13 1 1 5 5 11 11 35 35 11 11 36 36 12 12 20 20 12 12 19 19 2 2 13 13 3 3 16 16 15 15 38 38 15 15 39 39 19 19 42 42 20 20 43 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 16 16 21 21 21 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 17 3 40 41 16 18 2 40 41 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 6 29 30 6 29 30 7 31 32 7 31 32 1 15 1 15 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 13 14 13 14 13 14 16 35 16 35 18 36 18 36 19 20 19 20 2 17 2 17 17 37 17 37 22 38 22 38 23 39 23 39 3 18 3 18 14 37 14 37 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 -173.8743 7.9646 -12.7726 -130.8376 105.3178 -8.0555 174.2695 12.79 130.8957 -105.3213 -58.7212 -178.5474 62.7133 173.8204 53.9941 -64.7452 59.1217 -62.1365 178.7171 -173.2877 65.4541 -53.6923 -68.745 171.1099 54.8593 164.8814 44.7363 -71.5143 -53.1979 -174.4932 66.7535 114.5128 -6.7825 -125.5358 52.9453 -66.7263 173.8304 -113.7519 126.5765 7.1332 -5.6225 172.1864 160.4099 -21.7812 54.9707 174.5588 -64.6171 174.4106 -66.0013 54.8228 -67.6653 51.9229 172.747 -55.2994 64.7085 -176.4358 67.8706 -172.1215 -53.2658 -174.9458 -54.9378 63.9178 -41.6726 140.6662 77.0655 -100.5956 -166.9627 15.3761 -177.0883 3.9641 0.5773 -178.3703 177.0967 -2.9695 -0.5447 179.3891 -40.4934 133.133 141.6603 -44.7133 -178.0984 -0.1391 0.8203 178.7797 0.0447 179.5379 -179.8894 -0.3963 175.7539 -3.0654 1.9145 -176.9048 -174.5231 3.3501 -0.9696 176.9035 0.0656 177.9104 -178.2109 -0.3661 177.8471 -1.6478 0.4047 -179.0902 -1.3505 179.3803 177.4412 -1.828 -0.5407 179.0052 -178.4143 1.1316 -0.1764 -179.375 179.0916 -0.107 1.1182 -179.6832 -178.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.999754 0.000000 9.813682 2.373567 0.000000 4.620444 5.280848 6.323345 0.000000 2.280666 7.463411 8.664417 2.899078 0.000000 3.644328 5.585326 6.373683 1.500744 2.503805 0.000000 4.327261 6.646346 7.773556 1.501061 2.498173 2.466338 0.000000 2.754474 6.321479 7.406502 2.486830 1.489789 1.541543 2.912742 0.000000 3.625520 7.260399 8.630896 2.479275 1.484368 2.908864 1.544591 2.470073 0.000000 5.774961 4.999806 5.646020 1.501678 4.309838 2.473382 2.461130 3.830962 3.818772 0.000000 6.609756 3.710946 4.136260 2.476124 5.235847 3.000193 3.796810 4.371601 4.945601 1.511161 0.000000 1.220483 8.716411 9.730481 4.002503 1.407641 3.392469 3.416922 2.489063 2.537585 5.250810 6.256057 0.000000 7.106545 2.483294 3.611280 2.935183 5.500585 3.506033 4.301639 4.540132 5.166383 2.523564 1.420826 6.705038 0.000000 7.256069 4.127812 3.708259 3.637225 6.226739 3.809723 4.895951 5.275083 6.103285 2.515010 1.395632 7.078612 2.456895 0.000000 2.392456 9.862509 10.954704 4.879606 2.478016 4.611704 3.870930 3.846354 2.933955 6.044938 7.247179 1.500839 7.742466 8.116245 0.000000 8.124300 1.389446 2.307694 4.244321 6.665382 4.563949 5.655392 5.546431 6.461796 3.758407 2.372366 7.847289 1.374348 2.755019 8.976221 0.000000 8.671986 2.305439 1.390374 5.028405 7.487909 5.147124 6.461770 6.301822 7.405891 4.273099 2.762525 8.533548 2.453484 2.368313 9.707644 1.427556 0.000000 8.307866 3.608884 2.487060 4.825208 7.330814 4.867867 6.182371 6.217699 7.288522 3.833595 2.459206 8.222878 2.888734 1.414978 9.354227 2.451387 1.375650 0.000000 3.152139 10.513339 11.417563 5.310210 3.483854 5.139462 4.179601 4.739585 3.696881 6.211004 7.530759 2.503091 8.236207 8.268658 1.400139 9.499724 10.107594 9.583792 0.000000 3.363503 10.504299 11.816635 5.742579 3.182409 5.598833 4.679546 4.606467 3.440641 7.015236 8.194811 2.514708 8.511601 9.184703 1.400410 9.748166 10.612979 10.391342 2.432456 0.000000 10.018382 1.465560 1.465071 6.470928 8.671415 6.619619 7.893411 7.433930 8.574292 6.029199 4.592933 9.853891 3.630441 4.587182 11.065630 2.281502 2.280455 3.631380 11.672076 11.779009 0.000000 4.446992 11.697435 12.663388 6.457663 4.700502 6.452826 5.175745 6.046608 4.677544 7.295744 8.689171 3.787479 9.390387 9.452445 2.417703 10.693183 11.335306 10.802333 1.398047 2.802079 12.896476 0.000000 4.597922 11.690835 13.024454 6.818062 4.483112 6.824053 5.587858 5.943718 4.480199 7.991064 9.270306 3.795049 9.633669 10.262156 2.417899 10.915262 11.788051 11.523775 2.802331 1.397847 12.994389 2.424752 0.000000 5.036951 12.242118 13.414782 7.128977 5.105449 7.189906 5.800548 6.555934 5.007025 8.114042 9.491099 4.290232 10.031668 10.381703 2.789921 11.347185 12.118005 11.709892 2.423406 2.423215 13.512556 1.398918 1.399044 0.000000 4.421234 4.771893 5.412023 2.125744 3.453955 1.113464 3.418652 2.177336 3.894940 2.690637 2.602858 4.350642 2.957423 3.250914 5.656536 3.773479 4.260598 4.076414 6.215527 6.607570 5.687965 7.546627 7.872403 8.282454 0.000000 3.357794 6.398356 6.868836 2.190184 2.841698 1.110998 2.795894 2.187076 3.379827 2.763718 3.429747 3.289740 4.258747 3.925225 4.452613 5.262172 5.606892 5.064895 4.730690 5.631664 7.310798 6.069580 6.793687 6.978851 1.786969 0.000000 4.124281 7.420106 8.289536 2.191866 2.819124 2.789076 1.110703 3.361987 2.189960 2.762318 4.206190 3.297525 4.992301 5.072192 3.591061 6.311672 6.931583 6.439846 3.548551 4.618986 8.575849 4.545267 5.421462 5.388724 3.803592 2.661495 0.000000 5.373582 6.719530 7.960728 2.128568 3.447755 3.419562 1.111609 3.905011 2.178004 2.671224 4.011487 4.381481 4.411625 5.178263 4.601385 5.784306 6.664348 6.448658 4.817741 5.235827 8.012499 5.601111 5.965748 6.127092 4.238099 3.805668 1.788408 0.000000 2.328049 6.860824 7.747732 3.457626 2.138263 2.191467 3.909813 1.115602 3.428477 4.655432 5.051803 2.580859 5.266331 5.751955 4.072511 6.113839 6.720243 6.588645 4.971242 4.864567 7.840468 6.321454 6.238137 6.859268 2.551654 2.481405 4.168894 4.952963 0.000000 3.644762 5.780996 7.146099 2.779136 2.114567 2.193379 3.353086 1.113270 2.758859 4.154980 4.481949 3.305870 4.293957 5.514953 4.551797 5.219183 6.151830 6.312179 5.583696 5.052677 6.962272 6.814590 6.388898 7.158722 2.482388 3.108626 4.066172 4.153447 1.799284 0.000000 4.372152 6.798159 8.420475 2.738034 2.109809 3.311720 2.189410 2.738696 1.116178 4.110031 5.029149 3.352505 4.939133 6.307870 3.796782 6.182913 7.285021 7.374177 4.706939 3.997148 8.179353 5.600479 5.022581 5.735048 4.095996 4.049936 3.109682 2.490867 3.754687 2.556101 0.000000 3.907522 8.292122 9.681001 3.449108 2.149109 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10.472567 1.094912 3.432594 12.376239 2.186080 3.919758 3.447408 6.551765 5.083969 4.700370 6.078419 4.803450 5.855904 5.541889 4.185891 7.617723 6.950364 8.586532 9.015766 11.179214 0.000000 3.878969 9.304087 11.063813 5.247969 2.869408 5.278389 4.365311 4.127573 2.846561 6.652618 7.678112 2.794599 7.599652 8.947927 2.182530 8.823201 9.948546 10.039092 3.441660 1.096161 10.757296 3.921037 2.176085 3.440840 6.170167 5.644779 4.741335 4.782452 4.567047 4.182731 2.848074 2.435569 6.801249 7.095659 6.754176 9.216829 11.018398 4.336357 0.000000 10.534191 2.118812 2.118678 7.232915 9.156605 7.286902 8.620481 7.895463 9.160447 6.897778 5.464875 10.367393 4.442661 5.450252 11.643035 3.120639 3.118128 4.443001 12.802108 11.888703 1.100896 14.046828 13.224738 14.244981 6.353295 8.081900 9.370688 8.780670 8.267354 7.277890 8.704478 10.226051 7.322594 7.591671 4.914494 6.471140 4.901432 12.793073 11.142126 0.000000 11.097530 2.123059 2.123313 7.167357 9.444457 7.576212 8.449155 8.350338 9.164116 6.598761 5.198618 10.752279 4.218651 5.187016 11.911417 2.940928 2.938181 4.221321 13.068782 12.078237 1.106675 14.244054 13.348586 14.376510 6.785630 8.369050 9.217184 8.384518 8.919603 7.766612 8.679924 10.161794 6.760414 7.340143 4.719905 6.197945 4.707250 13.119230 11.331657 1.841192 0.000000 4.982092 13.159074 14.364702 8.074604 5.818706 7.814902 6.931544 7.116444 6.120047 9.119985 10.461135 4.684738 10.988995 11.359938 3.445827 12.300285 13.072085 12.669693 2.174906 3.920882 14.481176 1.095598 3.440862 2.180489 8.837687 7.394692 6.386956 7.454123 7.089955 7.850312 6.910985 5.320001 9.322509 8.931894 10.472997 11.145179 13.413877 2.519702 5.016546 14.943470 15.143045 0.000000 5.695182 11.649242 13.437587 7.420843 5.165521 7.583561 6.269909 6.542298 4.931988 8.708876 9.885806 4.739426 9.888604 11.144541 3.447413 11.157649 12.285604 12.314891 3.921032 2.175658 13.116873 3.441599 1.095652 2.180435 8.551389 7.789459 6.430610 6.456513 6.914480 6.679105 5.014009 4.097824 8.680794 9.055343 9.028936 11.315371 13.281911 5.014900 2.501625 13.545523 13.618345 4.348169 0.000000 6.119266 13.383152 14.921389 8.597502 6.289792 8.613348 7.334006 7.727245 6.245915 9.761796 11.090220 5.441642 11.372552 12.195007 3.935210 12.700136 13.673619 13.475150 3.442322 3.442545 14.804256 2.181975 2.180838 1.095778 9.656337 8.494114 7.104704 7.614037 7.915703 8.172820 6.706994 5.287739 9.779006 9.833413 10.658396 12.152216 14.343275 4.355155 4.345689 15.271824 15.362430 2.513270 2.513464 0.000000 0.7925544 0.0765498 0.0755360 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13462 LenP2D= 42097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.40918416385 -1069.38183048379 0.027353680058 -1069.62809708480 -0.246266601011 -1069.63974566426 -0.011648579456 -1069.75726607247 -0.117520408210 -1069.76255740541 -0.005291332943 -1069.76385787634 -0.001300470929 -1069.76407199633 -0.000214119990 -1069.76408246646 -0.000010470129 -1069.76403623520 0.000046231258 -1069.76403645662 -0.000000221420 -1069.76403663572 -0.000000179094 -1069.76403744530 -0.000000809580 -1069.76403746523 -0.000000019932 -1069.76403746623 -0.000000001005 -1069.76403746644 -0.000000000207 -1069.76403746648 -0.000000000035 -1069.76403746648 -0.000000000003 -1069.76403747 18 1.065313241331e+03 -6.345880785613e+03 2.284746722326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27288757e-01 8.04063974e-01 -1.13395411e+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 8 8 8 7 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 0.001570759 -0.020214403 0.070154199 0.001330049 -0.010661743 -0.012832109 -0.014066416 0.000893542 0.008936601 0.007028332 0.014989639 0.007356548 -0.002993610 0.012515448 -0.001273266 -0.007040255 -0.006991468 -0.007766095 -0.007575497 -0.009641917 -0.009070025 0.001772913 -0.011387460 0.002773252 0.003743293 -0.003923311 -0.007927627 0.001909804 -0.004377968 -0.011471410 0.009574994 0.003710410 -0.001968279 -0.008240662 0.008210355 -0.058499884 0.006623527 0.001926525 -0.002490141 -0.002794869 0.005319509 0.007289746 -0.011465674 -0.002903999 0.002718615 -0.006791125 0.009388266 0.014502109 0.011245705 -0.005083501 -0.012283254 0.000123724 0.005441999 0.005642847 -0.001820737 0.004828259 0.005173801 -0.000888384 -0.006822303 -0.003942548 -0.005292644 -0.004249517 -0.001816860 0.002479623 0.009377405 0.003791157 0.006114549 -0.005986858 -0.006100123 0.009711712 0.004735452 -0.004282185 0.004824952 0.001495561 -0.001716423 0.003110338 0.003903991 0.000705639 0.001546716 0.001475841 0.005240014 -0.000063404 -0.001724210 0.002300998 0.001973541 0.005704086 -0.007141293 0.000149583 0.004610098 0.001800176 -0.000099069 0.005039366 0.003508243 -0.003851494 -0.002271583 0.004554121 0.003841695 -0.003267140 0.002790316 0.000869338 -0.000305700 0.003073646 0.001636187 -0.000663747 -0.001110399 0.003418890 0.002884241 0.001610454 -0.003231341 0.001159562 0.003315701 -0.002587622 0.001528359 0.002547649 -0.001518713 -0.003086879 -0.001078192 -0.006289826 -0.004212126 -0.002344318 -0.005815397 -0.005204913 -0.001498681 0.001312189 0.004272885 0.001177600 0.002760302 -0.002287627 -0.002779489 0.003754021 0.001857573 -0.001570829 0.070154199 0.009903165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.77854915814 -1069.77877662481 -0.000227466674 -1069.77877741148 -0.000000786669 -1069.77893702578 -0.000159614295 -1069.77893285710 0.000004168677 -1069.77893850464 -0.000005647534 -1069.77893836179 0.000000142848 -1069.77893855591 -0.000000194123 -1069.77893856888 -0.000000012971 -1069.77893856926 -0.000000000380 -1069.77893856928 -0.000000000023 -1069.77893856929 -0.000000000010 -1069.77893857 12 1.064580114794e+03 -6.287927951811e+03 2.256215074265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85919 0.97092 0.87106 1.31004 1.04317 1.02113 0.45342 0.38409 0.23301 1.13242 0.85925 0.95424 0.90992 0.99554 1.13431 1.27441 0.20660 0.35410 0.44714 1.13242 0.85925 0.95420 0.90979 1.13006 1.08885 1.18558 0.35847 0.28048 0.36420 1.15941 0.83087 0.83066 0.75643 0.92013 1.05938 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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 O O O N 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 -0.278570 -0.267929 -0.263289 -0.096909 -0.138285 -0.356029 -0.348641 -0.402864 -0.396358 -0.494806 0.508692 0.129399 -0.485700 -0.456626 0.263105 0.204734 0.158629 -0.327048 -0.373760 -0.338342 -0.204727 -0.223132 -0.241174 -0.229447 0.234472 0.211010 0.185062 0.214459 0.257242 0.226521 0.214991 0.244677 0.219364 0.200935 0.285591 0.237757 0.250086 0.264383 0.249755 0.240488 0.231221 0.230202 0.229715 0.231142 0.00000 -3.25804960e-01 8.14195854e-01 -1.39104285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8281 2.0695 -3.5357 4.1797 -128.8267 -135.6694 -143.9690 11.1932 -11.2645 7.7312 7.3283 0.4856 -7.8140 11.1932 -11.2645 7.7312 36.7102 -18.9930 -26.0495 -37.9161 -5.2440 -88.7541 -13.2444 7.0851 5.3992 13.4192 -14864.4775 -1039.7093 -975.2717 588.9952 3.1715 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AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000201764 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30858.inp" -scrdir="/scratch/" chk=000201764-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 000201764 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000056 0.080555 0.026059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.757139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1897.3538111184 280 656 280 86 86 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 44 44 44 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 0 304.21489999999983 AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.039237 0.000000 10.140417 2.399557 0.000000 4.764574 5.341358 6.438747 0.000000 2.332180 7.399375 8.776354 2.885004 0.000000 3.791419 5.645135 6.577164 1.485486 2.490805 0.000000 4.485561 6.654154 7.850165 1.480747 2.483194 2.439731 0.000000 2.793572 6.283042 7.553734 2.480676 1.481287 1.539169 2.894204 0.000000 3.696761 7.219158 8.704593 2.488903 1.478735 2.909082 1.545408 2.476070 0.000000 5.998428 5.069214 5.729250 1.482840 4.308429 2.474690 2.467291 3.821988 3.826568 0.000000 6.868148 3.770544 4.205448 2.507811 5.268378 3.083743 3.816217 4.413175 4.967690 1.525777 0.000000 1.275596 8.695021 9.976266 4.127165 1.395788 3.516733 3.570054 2.480406 2.562171 5.456803 6.471738 0.000000 7.196669 2.524512 3.650795 2.954850 5.438838 3.519360 4.289874 4.486206 5.127356 2.549362 1.426934 6.748781 0.000000 7.718156 4.182962 3.764619 3.726367 6.391477 4.021818 4.979481 5.456814 6.213994 2.552950 1.415657 7.480211 2.464293 0.000000 2.414438 9.872413 11.259955 5.124485 2.498328 4.819233 4.190903 3.858551 3.027533 6.420184 7.590456 1.510417 7.874114 8.654178 0.000000 8.286303 1.420569 2.326851 4.308560 6.666502 4.661059 5.676888 5.571962 6.462430 3.808823 2.408052 7.947891 1.393543 2.777148 9.140942 0.000000 9.007009 2.323516 1.419478 5.117475 7.587947 5.333712 6.516016 6.435480 7.463788 4.326165 2.801374 8.790912 2.457296 2.400352 10.042442 1.412768 0.000000 8.779088 3.646336 2.528524 4.921352 7.502286 5.099933 6.261203 6.418006 7.393919 3.875392 2.483123 8.614658 2.887519 1.423871 9.856935 2.451393 1.395334 0.000000 2.931787 11.056043 12.284582 6.094712 3.682672 5.727297 5.097376 4.947999 4.194455 7.249187 8.499085 2.511039 8.950856 9.442008 1.418169 10.229719 11.025718 10.699419 0.000000 3.595195 10.049469 11.670305 5.593450 3.079726 5.541045 4.571530 4.476648 3.177942 6.942965 8.088840 2.568555 8.185286 9.283361 1.419414 9.453680 10.494106 10.452075 2.447621 0.000000 10.260184 1.486428 1.487196 6.581562 8.742920 6.810050 7.942050 7.558102 8.609681 6.104371 4.658954 10.004561 3.673061 4.645064 11.233677 2.307851 2.305261 3.674094 12.373689 11.477496 0.000000 4.291858 12.243179 13.551502 7.253730 4.894349 7.035084 6.111336 6.245455 5.167809 8.383839 9.696848 3.817216 10.130627 10.675196 2.455037 11.440711 12.280045 11.961875 1.410996 2.825297 13.594779 0.000000 4.767034 11.348951 13.004403 6.847712 4.462761 6.890552 5.692319 5.881979 4.393102 8.131830 9.349216 3.856032 9.469634 10.544934 2.456912 10.760177 11.813078 11.750085 2.825584 1.412485 12.790999 2.447400 0.000000 5.052740 12.379921 13.886861 7.585355 5.212678 7.542447 6.371194 6.642116 5.252637 8.782253 10.083652 4.346241 10.367050 11.182792 2.839432 11.684902 12.644327 12.448496 2.449438 2.449412 13.790077 1.415385 1.414235 0.000000 4.526264 4.877279 5.655543 2.116250 3.435944 1.104170 3.389881 2.171325 3.897948 2.669657 2.685366 4.433223 2.992015 3.460040 5.812071 3.909782 4.486139 4.328764 6.730337 6.512225 5.941503 8.064746 7.888897 8.577669 0.000000 3.556225 6.532540 7.176494 2.160475 2.806989 1.118913 2.741301 2.181566 3.343412 2.800281 3.583253 3.470162 4.334345 4.243356 4.742935 5.435092 5.895629 5.414042 5.399294 5.694395 7.590606 6.735619 6.980891 7.430660 1.797495 0.000000 4.312887 7.474459 8.427147 2.164597 2.790535 2.744463 1.120724 3.325128 2.179447 2.806585 4.273465 3.514781 5.021945 5.216645 4.052297 6.381403 7.047286 6.584952 4.673486 4.688131 8.681218 5.694113 5.718846 6.155181 3.752044 2.569756 0.000000 5.514732 6.730644 7.986592 2.116435 3.428460 3.394688 1.106438 3.887844 2.171769 2.662668 3.997519 4.506589 4.404255 5.186558 4.898507 5.787020 6.662458 6.448108 5.787848 5.047130 8.014523 6.635861 6.015178 6.738237 4.216000 3.749919 1.800242 0.000000 2.285392 6.857032 7.972187 3.438112 2.097939 2.185470 3.865837 1.101549 3.400874 4.647485 5.121433 2.504571 5.235420 5.991354 3.998694 6.182325 6.926505 6.870428 4.935518 4.795204 8.042022 6.290371 6.180854 6.822833 2.555777 2.471894 4.095453 4.910986 0.000000 3.624579 5.655714 7.194968 2.760037 2.112358 2.170708 3.325276 1.107441 2.773138 4.098281 4.448138 3.222780 4.165116 5.600678 4.456096 5.159439 6.186928 6.408653 5.692701 4.776045 6.997377 6.906169 6.174636 7.114203 2.463131 3.092366 4.027366 4.130644 1.806684 0.000000 4.407100 6.732931 8.456704 2.767397 2.121831 3.343586 2.172852 2.785530 1.108424 4.099364 5.025560 3.300059 4.882908 6.377449 3.724811 6.158318 7.304449 7.435092 5.019558 3.516405 8.179881 5.896261 4.692402 5.762761 4.144015 4.046636 3.089728 2.458142 3.778961 2.624020 0.000000 3.927256 8.254421 9.740378 3.434037 2.122725 3.884470 2.175777 3.418638 1.100277 4.632617 5.898912 2.680230 6.132636 7.111543 2.558078 7.488990 8.476456 8.348427 3.603729 2.529186 9.649396 4.367218 3.545871 4.345849 4.924374 4.122421 2.457793 2.523813 4.206230 3.779527 1.796430 0.000000 6.685657 5.393498 6.153606 2.093236 4.806624 3.398329 2.564659 4.573432 3.993073 1.109223 2.162234 5.979165 2.962385 3.139951 6.741516 4.206816 4.782902 4.392125 7.569929 7.108838 6.435396 8.580336 8.189694 8.862778 3.707019 3.734405 2.965738 2.276129 5.501451 4.764062 4.170435 4.646617 0.000000 5.975342 5.914550 6.224873 2.168220 4.618258 2.735188 2.858876 4.195476 4.288153 1.119540 2.166660 5.563591 3.455554 2.629435 6.520237 4.570454 4.808665 4.050328 7.154776 7.225577 6.811576 8.304265 8.376836 8.860154 2.980456 2.594949 2.745587 3.177272 4.858989 4.710428 4.794783 4.975213 1.785347 0.000000 6.801193 2.856429 4.512037 2.669328 4.860421 3.379480 3.844005 4.038691 4.445355 2.751310 2.189772 6.227432 1.092962 3.453300 7.264422 2.186257 3.458856 3.980269 8.434436 7.424409 4.233423 9.556739 8.686677 9.672238 3.074005 4.354174 4.750404 3.911208 4.901569 3.543915 4.024015 5.446764 3.022218 3.809938 0.000000 7.747677 5.277923 4.683047 4.023295 6.596037 4.257201 5.096969 5.777565 6.438373 2.747139 2.172798 7.559814 3.452115 1.096045 8.688387 3.873134 3.394585 2.175366 9.328967 9.429631 5.681434 10.547011 10.646585 11.156598 3.850437 4.194049 5.098438 5.331348 6.251072 6.111506 6.770611 7.242817 3.309007 2.362849 4.351497 0.000000 9.535707 4.498096 2.843676 5.868865 8.409370 5.957576 7.173420 7.312231 8.353043 4.756628 3.477584 9.453960 3.980269 2.204790 10.714473 3.447235 2.175679 1.092810 11.481416 11.383232 4.220509 12.757540 12.678198 13.315533 5.172404 6.134100 7.390414 7.374368 7.679517 7.372059 8.457964 9.285364 5.261152 4.741521 5.072959 2.527740 0.000000 2.690930 11.128265 12.167451 6.141152 3.913539 5.599703 5.282952 4.971138 4.610320 7.191678 8.409551 2.679251 8.983227 9.219560 2.167585 10.225666 10.902112 10.472566 1.094912 3.432594 12.376238 2.186081 3.919758 3.447409 6.551764 5.083969 4.700369 6.078419 4.803450 5.855904 5.541889 4.185891 7.617723 6.950365 8.586532 9.015766 11.179214 0.000000 3.878969 9.304087 11.063812 5.247969 2.869408 5.278389 4.365310 4.127572 2.846561 6.652618 7.678112 2.794599 7.599652 8.947927 2.182530 8.823201 9.948546 10.039092 3.441660 1.096162 10.757295 3.921038 2.176086 3.440840 6.170166 5.644779 4.741335 4.782451 4.567047 4.182730 2.848074 2.435570 6.801249 7.095660 6.754176 9.216828 11.018398 4.336357 0.000000 10.534191 2.118811 2.118678 7.232915 9.156604 7.286903 8.620481 7.895463 9.160447 6.897778 5.464875 10.367393 4.442661 5.450252 11.643035 3.120639 3.118128 4.443002 12.802108 11.888703 1.100896 14.046828 13.224738 14.244981 6.353296 8.081900 9.370689 8.780670 8.267354 7.277890 8.704477 10.226051 7.322594 7.591671 4.914494 6.471140 4.901432 12.793073 11.142125 0.000000 11.097530 2.123059 2.123314 7.167356 9.444457 7.576213 8.449155 8.350338 9.164116 6.598761 5.198618 10.752278 4.218651 5.187016 11.911417 2.940929 2.938182 4.221322 13.068781 12.078237 1.106676 14.244054 13.348586 14.376510 6.785631 8.369050 9.217184 8.384518 8.919603 7.766612 8.679923 10.161794 6.760415 7.340143 4.719905 6.197945 4.707251 13.119230 11.331656 1.841192 0.000000 4.982092 13.159074 14.364701 8.074604 5.818706 7.814902 6.931544 7.116444 6.120047 9.119985 10.461135 4.684738 10.988995 11.359938 3.445827 12.300285 13.072084 12.669693 2.174906 3.920882 14.481176 1.095598 3.440861 2.180490 8.837687 7.394692 6.386956 7.454123 7.089956 7.850312 6.910985 5.320001 9.322509 8.931894 10.472997 11.145179 13.413877 2.519702 5.016546 14.943470 15.143045 0.000000 5.695182 11.649242 13.437587 7.420843 5.165521 7.583560 6.269908 6.542297 4.931987 8.708876 9.885806 4.739425 9.888603 11.144540 3.447412 11.157648 12.285604 12.314891 3.921032 2.175657 13.116872 3.441599 1.095651 2.180434 8.551388 7.789459 6.430609 6.456513 6.914481 6.679104 5.014009 4.097824 8.680793 9.055343 9.028936 11.315370 13.281911 5.014900 2.501625 13.545523 13.618345 4.348168 0.000000 6.119266 13.383152 14.921388 8.597503 6.289792 8.613348 7.334006 7.727245 6.245915 9.761796 11.090220 5.441642 11.372552 12.195007 3.935209 12.700136 13.673619 13.475150 3.442323 3.442545 14.804255 2.181975 2.180838 1.095778 9.656336 8.494114 7.104704 7.614037 7.915703 8.172820 6.706995 5.287739 9.779006 9.833413 10.658396 12.152216 14.343276 4.355155 4.345689 15.271824 15.362430 2.513269 2.513464 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:24,22,23,19,20,14,18,6,7,8,9,13,10,21,11,15,17,16,12,4,5,1,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1OONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s5;s11;s11;s12;s2s13;s3s16;s14s17;s15;s15;s2s3;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7925543 0.0765498 0.0755360 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= 17020 NPrTT= 87300 LenC2= 13462 LenP2D= 42097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.43513754663 -1069.34039497751 0.094742569118 -1069.61481379263 -0.274418815126 -1069.68947822699 -0.074664434359 -1069.76997861515 -0.080500388153 -1069.77739909029 -0.007420475147 -1069.77845124653 -0.001052156242 -1069.77867647667 -0.000225230141 -1069.77869179654 -0.000015319866 -1069.77893091966 -0.000239123117 -1069.77892977045 0.000001149211 -1069.77893154656 -0.000001776109 -1069.77893149949 0.000000047062 -1069.77893162243 -0.000000122936 -1069.77893162755 -0.000000005116 -1069.77893162763 -0.000000000083 -1069.77893162766 -0.000000000027 -1069.77893162765 0.000000000006 -1069.77893163 18 1.064580061375e+03 -6.287928207120e+03 2.256215402999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944478. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.99D+02 8.22D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D+02 2.42D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.70D-01 7.54D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.23D-04 2.73D-03. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.16D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.76D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.69D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.019 18.659 201.079 -29.779 14.186 157.247 495.216 45.939 422.297 -68.740 57.921 302.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4585.500S Wed Nov 8 18:01:20 2017 -18.81140 -18.81106 -18.72479 -14.02980 -14.00046 -10.01844 -9.99469 -9.97053 -9.97011 -9.93981 -9.93236 -9.93172 -9.92581 -9.92220 -9.92215 -9.91921 -9.91727 -9.91561 -9.91458 -9.91410 -9.91229 -9.91112 -9.91073 -9.91050 -1.02873 -0.94505 -0.93858 -0.86998 -0.83462 -0.78875 -0.78277 -0.71278 -0.70659 -0.69275 -0.68865 -0.68130 -0.66321 -0.62883 -0.60024 -0.59446 -0.56848 -0.56397 -0.55261 -0.54706 -0.53233 -0.49334 -0.47810 -0.47039 -0.46483 -0.46142 -0.44856 -0.44160 -0.42898 -0.42317 -0.41986 -0.41404 -0.40758 -0.40095 -0.39532 -0.39041 -0.38080 -0.37809 -0.36720 -0.36371 -0.35412 -0.35161 -0.34588 -0.33487 -0.33078 -0.32442 -0.32350 -0.32116 -0.31500 -0.31213 -0.30904 -0.30860 -0.30400 -0.29901 -0.27225 -0.23407 -0.23281 -0.22205 -0.20477 -0.19395 -0.18560 -0.17649 -0.06447 -0.04403 -0.04218 -0.03190 0.00103 0.02622 0.05110 0.06848 0.07334 0.07798 0.08239 0.09158 0.09666 0.09881 0.10130 0.10765 0.11039 0.11812 0.12340 0.12648 0.12812 0.13598 0.13925 0.14252 0.14448 0.15147 0.15450 0.15914 0.16362 0.16831 0.16997 0.17663 0.17938 0.18077 0.18740 0.20115 0.20430 0.20550 0.21092 0.21437 0.21855 0.22277 0.23177 0.23631 0.23848 0.24474 0.25416 0.26350 0.26494 0.27290 0.27982 0.28169 0.28933 0.29005 0.29681 0.30067 0.30766 0.31224 0.32019 0.32536 0.32926 0.33619 0.34162 0.34368 0.34793 0.35363 0.36050 0.36369 0.36595 0.37019 0.37664 0.37956 0.38757 0.39186 0.39676 0.39891 0.40727 0.40978 0.41183 0.41598 0.41942 0.42482 0.43181 0.43780 0.44795 0.45109 0.45972 0.46715 0.47624 0.48088 0.49788 0.49967 0.51058 0.52012 0.53016 0.54118 0.54479 0.54575 0.57181 0.58537 0.61033 0.61166 0.61611 0.62206 0.63127 0.63697 0.65150 0.65952 0.67635 0.69906 0.70815 0.72407 0.74440 0.74813 0.75239 0.77530 0.79108 0.80503 0.81166 0.81379 0.82979 0.83876 0.84881 0.88236 0.88892 0.89829 0.90300 0.91353 0.91905 0.92618 0.93052 0.95633 0.95795 0.97153 0.97810 0.98078 0.99709 1.01263 1.02927 1.03288 1.03847 1.05153 1.06266 1.07410 1.08188 1.09278 1.10616 1.12467 1.14164 1.15626 1.16220 1.17372 1.18101 1.19183 1.19591 1.21326 1.22706 1.25655 1.29113 1.33007 1.35864 1.36695 1.43186 1.45981 1.48973 1.51818 1.56058 1.70183 1.74001 1.75279 22.28970 22.30154 22.45555 22.49978 22.50395 22.52819 22.55034 22.56488 22.56866 22.58307 22.59897 22.62048 22.65002 22.66437 22.66878 22.67453 22.70919 22.77032 22.77594 31.50527 31.53324 41.52795 41.54235 41.57005 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 O O O N 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 -0.278640 -0.267946 -0.263278 -0.096992 -0.138394 -0.356072 -0.348431 -0.402690 -0.396558 -0.494805 0.508825 0.129576 -0.485843 -0.456713 0.263063 0.204717 0.158649 -0.327055 -0.373775 -0.338344 -0.204682 -0.223125 -0.241189 -0.229436 0.234521 0.210980 0.185067 0.214394 0.257177 0.226492 0.215036 0.244726 0.219371 0.200932 0.285639 0.237798 0.250073 0.264409 0.249761 0.240470 0.231224 0.230207 0.229731 0.231126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.278640 -0.267946 -0.263278 -0.096992 -0.138394 0.089430 0.051031 0.080978 0.063205 -0.074502 0.508825 0.129576 -0.200203 -0.218914 0.263063 0.204717 0.158649 -0.076982 -0.109366 -0.088583 0.267012 0.007083 -0.011458 0.001690 0.00000 -3.18657667e-01 -7.11519518e-02 -1.61201232e+00 3.26018540e+02 1.86586370e+01 2.01078927e+02 -2.97791210e+01 1.41861649e+01 1.57247231e+02 -5.9326 -1.8839 -0.0006 0.0007 0.0009 5.2633 18.6302 25.9139 30.2668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3953 25.5894 30.1639 44.2538 55.5580 76.1624 79.9142 96.3162 138.0088 157.3146 180.6499 199.4586 225.9341 258.2110 279.1103 290.3212 316.7780 333.5940 339.9184 375.4474 406.5680 412.1540 416.1084 421.3239 448.3273 470.9974 518.5250 543.7432 580.3273 604.8245 610.0190 614.3646 623.0578 676.5910 687.8744 702.0060 707.9901 717.1063 752.0356 766.7097 778.4678 787.0328 813.7652 837.5921 839.5848 860.1064 874.3782 892.4934 913.5492 931.4782 935.7956 944.1404 975.1052 982.2819 989.6928 994.0754 999.5907 1005.0534 1016.8658 1033.0482 1051.7175 1055.8029 1071.1706 1080.6416 1083.9869 1115.1425 1127.4007 1137.5038 1139.6781 1155.7574 1171.1164 1172.9330 1183.9602 1187.6294 1198.0527 1237.3480 1247.1315 1253.4974 1263.0179 1288.0817 1292.3093 1315.7714 1328.5398 1337.9877 1356.6514 1361.4708 1363.5317 1377.8515 1380.0114 1408.8186 1411.9507 1432.3002 1440.2197 1447.7284 1454.5333 1458.9745 1464.3113 1473.5951 1477.8238 1480.7786 1485.0152 1550.1474 1589.9725 1609.4418 1611.2829 1630.3093 2848.9775 2860.0802 2874.8955 2982.1678 2984.9647 2993.7583 2997.8113 3026.6041 3052.5268 3097.7307 3100.7555 3105.8386 3125.1545 3133.5452 3134.2767 3145.2365 3156.6287 3168.4199 3173.7615 3179.8068 5.4539 5.0682 5.4686 5.4868 5.6467 4.0764 2.4377 3.9672 5.6784 4.4729 4.7126 3.8952 5.5709 3.7885 2.8170 3.6806 3.2407 3.3347 3.4376 4.5261 2.9054 3.7586 2.3731 2.9808 3.8303 3.0589 5.1695 4.6779 4.4529 5.6236 5.1207 5.4519 2.4981 9.0816 4.4607 5.9889 1.5727 4.8051 5.2658 3.6321 4.5301 2.2848 1.4693 3.8701 2.0275 1.2493 3.7803 1.5029 2.8467 1.3913 1.4383 2.2019 4.9348 1.3894 5.6567 2.4798 1.3401 2.0649 2.8838 2.0652 1.7396 3.3910 1.4975 1.8552 1.9098 1.8751 1.0746 2.0114 2.6726 2.3234 1.7139 1.0571 1.8372 1.1688 1.1341 1.6041 3.9363 1.7497 1.5292 1.4440 1.4935 1.3263 1.3914 1.2436 1.4564 1.3628 1.2784 1.8159 7.9421 2.6725 2.2540 2.2308 4.5593 1.1143 1.1161 1.1342 1.2372 1.3938 1.3747 2.3528 1.2841 8.2319 6.3268 6.0636 7.9789 8.2536 1.0702 1.0708 1.0696 1.0679 1.0868 1.0657 1.0609 1.0891 1.0896 1.0970 1.0950 1.1103 1.0849 1.0880 1.0898 1.0928 1.0961 1.1010 1.0927 1.0954 0.0011 0.0020 0.0029 0.0063 0.0103 0.0139 0.0092 0.0217 0.0637 0.0652 0.0906 0.0913 0.1675 0.1488 0.1293 0.1828 0.1916 0.2186 0.2340 0.3759 0.2830 0.3762 0.2421 0.3118 0.4536 0.3998 0.8189 0.8149 0.8836 1.2121 1.1227 1.2124 0.5714 2.4494 1.2436 1.7389 0.4645 1.4559 1.7547 1.2580 1.6175 0.8338 0.5733 1.5997 0.8421 0.5445 1.7028 0.7053 1.3998 0.7112 0.7421 1.1564 2.7645 0.7899 3.2645 1.4438 0.7889 1.2289 1.7569 1.2985 1.1337 2.2271 1.0124 1.2764 1.3221 1.3738 0.8048 1.5334 2.0452 1.8285 1.3850 0.8569 1.5173 0.9713 0.9590 1.4470 3.6071 1.6198 1.4372 1.4116 1.4696 1.3529 1.4470 1.3117 1.5793 1.4884 1.4004 2.0312 8.9115 3.1252 2.6475 2.6963 5.5719 1.3760 1.3912 1.4224 1.5629 1.7832 1.7689 3.0396 1.6684 11.6546 9.4236 9.2541 12.2049 12.9252 5.1178 5.1606 5.2088 5.5953 5.7055 5.6274 5.6172 5.8780 5.9817 6.2021 6.2030 6.3103 6.2428 6.2945 6.3079 6.3692 6.4353 6.5120 6.4848 6.5257 0.0372 0.4450 0.3120 0.0382 2.5327 1.2695 16.9946 0.6343 0.1567 1.7227 4.3917 1.8094 0.4664 1.0071 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