Gaussian 09 GINC-KIMIK2034 CBGUSER 000186423 EM64L-G09RevD.01 9-Oct-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 310.26249999999976 0 1 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-866.inp" -scrdir="/scratch/" chk=000186423.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 000186423 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 5 12 6 9 7 8 7 9 24 25 26 10 11 27 28 29 13 30 31 14 15 16 17 32 33 34 18 35 19 36 21 37 22 38 20 39 20 40 41 23 42 23 43 44 1.4558 1.4492 1.7168 1.7316 1.4666 1.4634 1.4821 1.4948 1.5213 1.5025 1.0959 1.1177 1.1161 1.5434 1.5212 1.1327 1.0876 1.0872 1.5246 1.1143 1.1074 1.4046 1.4012 1.4003 1.3966 1.098 1.0963 1.0959 1.3966 1.0929 1.3979 1.0966 1.3967 1.0972 1.3997 1.0965 1.3991 1.0883 1.3981 1.0887 1.0877 1.4003 1.0887 1.3978 1.0891 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 7 2 2 7 7 9 5 5 5 6 6 25 5 5 5 10 10 11 2 2 6 6 28 8 8 8 13 13 30 8 8 14 1 1 16 10 10 10 32 32 33 11 11 18 11 11 19 12 12 21 12 12 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 5 12 12 7 8 8 7 24 9 24 24 6 25 26 25 26 26 10 11 27 11 27 27 28 29 28 29 29 13 30 31 30 31 31 14 15 15 16 17 17 32 33 34 33 34 34 18 35 35 19 36 36 21 37 37 22 38 38 20 39 39 20 40 40 19 41 41 23 42 42 23 43 43 22 44 44 119.3588 106.253 107.6792 108.526 110.351 103.4605 117.5211 122.8905 114.4237 115.1378 112.9601 120.5311 115.4383 120.2174 108.3192 111.1269 111.3776 109.8672 110.4626 105.6852 112.3378 108.1319 107.1763 113.9655 107.4607 107.4479 114.2395 114.206 120.7312 121.2471 114.2831 111.2552 110.6006 109.6786 109.9116 109.8634 105.3669 118.1843 122.3137 119.5017 118.8977 121.0275 120.0701 111.4248 110.9543 112.008 107.3126 107.4198 107.491 120.1911 119.7422 120.0667 120.1606 119.7394 120.0908 120.0656 120.0069 119.9269 119.9435 120.6852 119.3714 120.121 119.8683 120.0099 120.199 119.6992 120.1017 119.822 120.0674 120.1104 119.8247 120.0573 120.1175 119.9503 119.8135 120.236 120.1453 119.8782 119.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 5 5 1 1 1 8 8 8 1 1 1 7 7 7 2 2 2 9 9 9 24 24 24 7 7 24 24 5 5 5 11 11 11 27 27 27 5 5 10 10 27 27 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 14 14 39 39 15 15 40 40 16 16 42 42 17 17 43 43 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 7 8 7 8 7 8 16 17 16 17 16 17 6 25 26 6 25 26 10 11 27 10 11 27 5 25 26 5 25 26 5 25 26 28 29 28 29 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 18 35 18 35 19 36 19 36 21 37 21 37 22 38 22 38 20 39 20 39 20 40 20 40 23 42 23 42 23 43 23 43 19 41 19 41 18 41 18 41 22 44 22 44 21 44 21 44 -24.1514 128.9983 -153.667 -0.5173 89.1172 -117.7331 -1.8502 178.9407 129.9908 -49.2182 -114.0812 66.7098 -124.7196 -3.9414 113.6073 79.8966 -159.3252 -41.7764 -53.1935 73.4363 -171.0039 100.7078 -132.6623 -17.1025 -88.1385 150.3047 34.0953 -155.6267 82.8166 -33.3929 46.3172 -75.2395 168.551 -155.5517 1.4199 1.4606 158.4323 -168.802 68.7452 -47.0459 67.773 -54.6798 -170.4709 -51.1604 -173.6133 70.5957 88.144 -92.0578 -146.1788 33.6194 -27.238 152.5601 -58.7215 -178.2318 61.6411 64.1282 -55.3821 -175.5092 179.6299 60.1196 -60.0074 179.1934 -0.8475 -0.6105 179.3486 -179.0145 2.0857 0.781 -178.1187 -179.4638 0.2496 -0.247 179.4664 179.4896 -0.5043 0.2897 -179.7041 0.0331 -179.6571 -179.9259 0.3839 -0.3757 179.5199 178.5202 -1.5842 0.0964 179.8292 -179.6172 0.1156 -0.1826 179.9646 179.8113 -0.0415 0.3768 -179.4434 -179.9334 0.2463 -0.2061 179.614 179.8986 -0.2812 0.0105 179.898 -179.7221 0.1653 0.0325 -179.8548 179.8847 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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= 85623 LenC2= 15387 LenP2D= 48164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.13D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00423 0.00443 0.00473 0.00601 0.00841 0.01086 0.01596 0.01653 0.01819 0.02022 0.02081 0.02092 0.02093 0.02101 0.02105 0.02107 0.02107 0.02108 0.02112 0.02115 0.02117 0.02119 0.02123 0.02135 0.02151 0.02212 0.02254 0.03015 0.03729 0.04127 0.04669 0.04841 0.04955 0.05334 0.05516 0.05604 0.05827 0.07126 0.08316 0.08593 0.10396 0.11131 0.12232 0.12384 0.13060 0.13803 0.14736 0.15762 0.15884 0.15950 0.15980 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16012 0.16023 0.16084 0.16252 0.16317 0.18126 0.19541 0.20333 0.21029 0.21371 0.21825 0.21972 0.22001 0.22013 0.22093 0.22147 0.23177 0.23569 0.24481 0.25414 0.26482 0.27493 0.28359 0.28861 0.29680 0.30045 0.30621 0.30979 0.31793 0.32007 0.32171 0.32452 0.32677 0.32959 0.33794 0.33981 0.34009 0.34080 0.34126 0.34127 0.34153 0.34458 0.34537 0.34771 0.34919 0.34964 0.34988 0.35036 0.35081 0.35124 0.35185 0.35763 0.41252 0.41590 0.41815 0.41876 0.42832 0.45110 0.45421 0.45697 0.45866 0.45871 0.45929 0.46123 0.46907 0.55215 0.93823 RFO step: Lambda=-2.70102295D-07. 1 2 3 0.00205707 0.00000140 0.00000000 0.00000070 0.00000033 0.00000033 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 A79 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 3.10034 3.08341 3.66000 3.58111 2.87284 2.85607 2.81192 2.86087 2.86650 2.82913 2.07356 2.09519 2.09644 2.93657 2.89654 2.10364 2.07193 2.07404 2.91910 2.08415 2.09346 2.68188 2.67817 2.65319 2.65122 2.08722 2.08817 2.09104 2.66680 2.07250 2.67297 2.06656 2.67244 2.06866 2.67288 2.06732 2.67496 2.07081 2.67177 2.07103 2.07118 2.67389 2.06935 2.67393 2.06893 2.07018 2.10533 1.85142 1.84527 1.96044 1.88844 1.78323 1.92938 2.00825 2.00340 2.01722 1.96843 2.11498 2.01197 2.08024 1.88654 1.89471 1.97116 1.92211 1.91503 1.87426 2.01599 1.92154 1.75059 2.01938 1.86461 1.86385 2.00462 1.99934 2.08625 2.08193 2.02054 1.95874 1.92242 1.89338 1.93964 1.89675 1.84885 2.06497 2.14798 2.07023 2.03881 2.07775 2.16609 1.94740 1.93156 1.93922 1.88139 1.87880 1.88285 2.11183 2.07595 2.09540 2.10445 2.09502 2.08360 2.05223 2.09792 2.13261 2.04848 2.11655 2.11815 2.09421 2.09306 2.09589 2.10043 2.08748 2.09528 2.08521 2.09906 2.09888 2.09652 2.08742 2.09923 2.10050 2.08231 2.10037 2.10250 2.09004 2.09062 0.13811 2.44248 -2.19625 0.10813 2.06725 -1.91156 0.23754 -2.87018 2.51553 -0.59219 -1.69625 1.47922 -2.41763 -0.33295 1.74349 1.55869 -2.63982 -0.56337 -1.08326 1.24386 -3.07966 1.18556 -2.77051 -0.81084 -1.36384 2.85205 0.79254 -2.57058 1.64532 -0.41420 0.98346 -1.08383 3.13984 -2.66681 0.00271 0.04663 2.71614 -2.81035 1.30186 -0.71442 1.19162 -0.97936 -2.99564 -0.88050 -3.05147 1.21543 1.20700 -1.93775 -2.75079 0.38765 -0.67825 2.46018 -1.07830 3.10994 1.01856 1.08309 -1.01185 -3.10323 3.11092 1.01597 -1.07541 -3.14050 -0.00171 0.00411 -3.14029 -3.13968 0.01850 -0.00125 -3.12626 -3.11327 -0.00207 -0.00744 3.10376 3.11307 -0.02353 0.00799 -3.12860 -0.00359 -3.13809 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0.00001 0.00017 -0.00018 -0.00001 -0.00006 0.00008 0.00000 0.00003 -0.00002 -0.00002 0.00008 -0.00006 0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00030 0.00084 -0.00044 0.00071 -0.00003 0.00111 0.00079 0.00079 0.00077 0.00077 0.00068 0.00068 -0.00074 -0.00068 -0.00069 -0.00175 -0.00170 -0.00170 -0.00033 -0.00030 -0.00060 0.00079 0.00081 0.00052 0.00053 0.00064 0.00033 0.00069 0.00080 0.00049 0.00056 0.00067 0.00035 -0.00036 -0.00012 -0.00020 0.00004 0.00006 0.00005 0.00033 -0.00006 -0.00007 0.00021 0.00029 0.00029 0.00056 -0.00033 -0.00058 -0.00004 -0.00030 -0.00019 -0.00045 -0.00035 -0.00036 -0.00037 -0.00054 -0.00055 -0.00057 -0.00068 -0.00069 -0.00071 -0.00014 -0.00060 0.00011 -0.00035 0.00010 0.00009 -0.00016 -0.00016 -0.00010 0.00009 -0.00010 0.00008 0.00014 0.00007 0.00013 0.00007 -0.00003 -0.00032 0.00044 0.00015 0.00013 -0.00006 0.00014 -0.00006 0.00007 -0.00020 -0.00013 -0.00040 -0.00013 -0.00032 -0.00007 -0.00026 0.00000 0.00003 0.00029 0.00032 -0.00005 -0.00008 0.00015 0.00012 -0.00007 0.00014 0.00020 0.00041 0.00010 -0.00011 0.00030 0.00009 -0.00023 0.00002 0.00030 -0.00017 -0.00004 -0.00010 0.00007 -0.00008 -0.00004 0.00007 0.00002 0.00000 -0.00013 0.00012 0.00007 -0.00013 0.00004 0.00002 -0.00008 -0.00001 0.00001 0.00011 -0.00004 -0.00002 0.00006 0.00006 0.00004 0.00005 0.00001 0.00000 0.00003 0.00003 0.00006 0.00000 -0.00003 0.00002 0.00004 0.00003 0.00007 0.00001 0.00004 0.00001 0.00001 0.00009 0.00000 0.00002 -0.00008 0.00028 0.00019 0.00007 -0.00034 -0.00013 0.00049 0.00015 0.00036 -0.00006 0.00010 -0.00009 0.00009 -0.00003 -0.00003 0.00000 -0.00007 0.00008 -0.00004 0.00005 0.00048 0.00005 0.00010 -0.00025 0.00013 -0.00054 -0.00005 0.00019 -0.00025 0.00001 0.00012 0.00022 -0.00030 0.00012 0.00002 0.00001 -0.00008 -0.00023 0.00015 0.00008 0.00021 -0.00024 0.00003 0.00006 0.00001 0.00005 -0.00001 -0.00012 0.00000 -0.00005 -0.00007 0.00012 -0.00004 0.00002 0.00002 0.00000 0.00015 -0.00014 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-0.00005 -0.00012 0.00008 0.00000 -0.00011 -0.00005 0.00016 0.00022 -0.00003 -0.00009 0.00010 0.00005 3.10011 3.08342 3.66029 3.58094 2.87280 2.85597 2.81198 2.86079 2.86646 2.82920 2.07358 2.09519 2.09631 2.93669 2.89661 2.10352 2.07197 2.07406 2.91903 2.08413 2.09347 2.68199 2.67813 2.65317 2.65128 2.08728 2.08820 2.09109 2.66681 2.07250 2.67300 2.06659 2.67251 2.06866 2.67284 2.06734 2.67500 2.07084 2.67184 2.07104 2.07122 2.67390 2.06936 2.67402 2.06894 2.07020 2.10526 1.85170 1.84546 1.96050 1.88809 1.78311 1.92987 2.00840 2.00376 2.01716 1.96852 2.11490 2.01206 2.08020 1.88651 1.89471 1.97109 1.92219 1.91499 1.87431 2.01647 1.92158 1.75069 2.01913 1.86474 1.86331 2.00458 1.99953 2.08600 2.08194 2.02066 1.95896 1.92211 1.89350 1.93966 1.89676 1.84877 2.06473 2.14813 2.07032 2.03902 2.07751 2.16612 1.94746 1.93157 1.93927 1.88138 1.87869 1.88285 2.11178 2.07588 2.09552 2.10440 2.09503 2.08363 2.05224 2.09808 2.13247 2.04847 2.11651 2.11820 2.09419 2.09308 2.09589 2.10041 2.08752 2.09525 2.08526 2.09904 2.09885 2.09649 2.08745 2.09923 2.10050 2.08233 2.10035 2.10252 2.09003 2.09061 0.13802 2.44352 -2.19652 0.10898 2.06742 -1.91026 0.23822 -2.86949 2.51601 -0.59169 -1.69589 1.47959 -2.41811 -0.33334 1.74313 1.55719 -2.64123 -0.56476 -1.08299 1.24426 -3.07980 1.18706 -2.76887 -0.80974 -1.36299 2.85287 0.79326 -2.56962 1.64624 -0.41337 0.98450 -1.08282 3.14075 -2.66682 0.00242 0.04656 2.71580 -2.80995 1.30231 -0.71378 1.19171 -0.97922 -2.99531 -0.87966 -3.05059 1.21651 1.20688 -1.93813 -2.75041 0.38778 -0.67825 2.45993 -1.07861 3.10960 1.01817 1.08256 -1.01241 -3.10384 3.11031 1.01533 -1.07609 -3.14057 -0.00203 0.00428 -3.14037 -3.13973 0.01863 -0.00156 -3.12638 -3.11353 -0.00193 -0.00772 3.10388 3.11321 -0.02316 0.00814 -3.12823 -0.00356 -3.13829 3.14113 0.00640 -0.00188 3.13974 3.12306 -0.01851 0.00028 3.13472 -3.11069 0.02374 -0.00114 3.13876 3.13523 -0.00805 0.00006 -3.13254 3.13477 0.00218 0.00264 3.13523 -3.13899 -0.00639 0.00627 3.13981 -3.12812 0.00542 -0.00584 -3.13937 3.13746 0.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.007704 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.925769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 5 12 6 9 7 8 7 9 24 25 26 10 11 27 28 29 13 30 31 14 15 16 17 32 33 34 18 35 19 36 21 37 22 38 20 39 20 40 41 23 42 23 43 44 1.6406 1.6317 1.9368 1.895 1.5202 1.5114 1.488 1.5139 1.5169 1.4971 1.0973 1.1087 1.1094 1.554 1.5328 1.1132 1.0964 1.0975 1.5447 1.1029 1.1078 1.4192 1.4172 1.404 1.403 1.1045 1.105 1.1065 1.4112 1.0967 1.4145 1.0936 1.4142 1.0947 1.4144 1.094 1.4155 1.0958 1.4138 1.0959 1.096 1.415 1.0951 1.415 1.0948 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 5 1 1 7 2 2 7 7 9 5 5 5 6 6 25 5 5 5 10 10 11 2 2 6 6 28 8 8 8 13 13 30 8 8 14 1 1 16 10 10 10 32 32 33 11 11 18 11 11 19 12 12 21 12 12 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 5 12 12 7 8 8 7 24 9 24 24 6 25 26 25 26 26 10 11 27 11 27 27 28 29 28 29 29 13 30 31 30 31 31 14 15 15 16 17 17 32 33 34 33 34 34 18 35 35 19 36 36 21 37 37 22 38 38 20 39 39 20 40 40 19 41 41 23 42 42 23 43 43 22 44 44 120.6268 106.0785 105.7259 112.3247 108.1995 102.1716 110.5451 115.0642 114.7863 115.5781 112.7825 121.1796 115.2773 119.1889 108.0907 108.559 112.939 110.1288 109.723 107.387 115.5078 110.096 100.3017 115.7018 106.8344 106.7909 114.8565 114.5537 119.5334 119.2859 115.7686 112.2277 110.1464 108.4824 111.1334 108.676 105.9311 118.3138 123.0702 118.6157 116.815 119.0462 124.1079 111.5776 110.6704 111.1093 107.7958 107.6476 107.8792 120.9988 118.9433 120.0577 120.5759 120.0356 119.3817 117.5842 120.2022 122.1896 117.3694 121.2692 121.3608 119.9895 119.9236 120.0857 120.3455 119.6036 120.0509 119.474 120.267 120.257 120.1215 119.6005 120.2768 120.35 119.3075 120.3424 120.4646 119.7504 119.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 12 12 3 3 4 4 5 5 1 1 1 8 8 8 1 1 1 7 7 7 2 2 2 9 9 9 24 24 24 7 7 24 24 5 5 5 11 11 11 27 27 27 5 5 10 10 27 27 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 14 14 39 39 15 15 40 40 16 16 42 42 17 17 43 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 7 8 7 8 7 8 16 17 16 17 16 17 6 25 26 6 25 26 10 11 27 10 11 27 5 25 26 5 25 26 5 25 26 28 29 28 29 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 32 33 34 32 33 34 32 33 34 18 35 18 35 19 36 19 36 21 37 21 37 22 38 22 38 20 39 20 39 20 40 20 40 23 42 23 42 23 43 23 43 19 41 19 41 18 41 18 41 22 44 22 44 21 44 21 7.9133 139.944 -125.8356 6.1952 118.4449 -109.5244 13.6101 -164.4489 144.129 -33.9301 -97.1878 84.7531 -138.5203 -19.0769 99.8948 89.3061 -151.2505 -32.2788 -62.0661 71.2678 -176.4512 67.9273 -158.7388 -46.4578 -78.1424 163.4106 45.409 -147.2833 94.2697 -23.7319 56.348 -62.0989 179.8995 -152.797 0.155 2.6716 155.6236 -161.021 74.5913 -40.9331 68.2747 -56.1129 -171.6373 -50.4489 -174.8365 69.6391 69.1563 -111.0247 -157.6085 22.2105 -38.861 140.958 -61.7822 178.1864 58.3591 62.0566 -57.9748 -177.8022 178.2424 58.211 -61.6164 -179.9372 -0.0981 0.2356 -179.9253 -179.8903 1.0601 -0.0718 -179.1214 -178.3771 -0.1185 -0.4265 177.8321 178.3656 -1.3479 0.4578 -179.2558 -0.2055 -179.7991 179.9572 0.3636 -0.1218 179.8869 178.9341 -1.0572 0.0019 179.6073 -178.2198 1.3857 -0.0658 179.8447 179.6475 -0.442 0.0084 -179.4804 179.6013 0.1126 0.1537 179.6425 -179.855 -0.3662 0.3655 179.9008 -179.2372 0.2981 -0.333 -179.8681 179.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.26249999999976 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859318 0.000000 1.455824 5.338384 0.000000 1.449227 5.763759 2.507682 0.000000 1.716843 3.230168 2.542842 2.574668 0.000000 3.806702 1.466599 4.151525 4.946837 2.434830 0.000000 2.737813 2.522095 2.867011 3.878797 1.482082 1.521333 0.000000 2.822976 3.278461 3.789083 2.991430 1.494799 3.145842 2.502610 0.000000 5.215951 1.463409 5.347058 6.364843 3.812676 1.502484 2.625698 4.310916 0.000000 3.276104 4.530429 3.999435 2.956773 2.523965 4.438924 3.440043 1.543450 5.470233 0.000000 3.375328 3.898470 4.670264 3.247847 2.442055 3.854073 3.635452 1.521167 5.091715 2.569730 0.000000 1.731594 5.217975 2.578560 2.616126 2.707395 4.015408 3.515953 3.869537 5.458943 4.724661 3.894640 0.000000 4.765534 5.078773 5.519172 4.305735 3.857879 5.386276 4.630687 2.532342 6.206050 1.524595 3.134133 6.110455 0.000000 4.369525 3.509375 5.627423 4.493557 3.233925 3.744641 4.078913 2.511030 4.798985 3.785242 1.404629 4.483286 4.107165 0.000000 3.621837 5.287871 5.014404 2.957977 3.320127 5.111579 4.715684 2.560448 6.429607 3.000506 1.401161 4.076109 3.481519 2.423762 0.000000 2.702370 5.893207 2.855265 3.737871 3.720977 4.520792 4.098275 5.065006 5.798135 5.896838 5.233887 1.400308 7.341056 5.710137 5.476059 0.000000 2.728035 5.403286 3.879282 3.144701 3.281606 4.426490 4.272780 4.054768 5.879460 5.068777 3.541523 1.396642 6.255929 3.876443 3.550213 2.423086 0.000000 5.337831 4.706981 6.693369 5.291720 4.468818 4.944010 5.386911 3.804613 5.958742 4.933143 2.428306 5.150337 5.105749 1.396640 2.797036 6.362172 4.202605 0.000000 4.748403 6.147107 6.189970 4.073218 4.533022 6.045592 5.884650 3.837673 7.335336 4.360838 2.426031 4.803492 4.616770 2.795301 1.397916 6.156371 3.907059 2.420279 0.000000 5.501471 5.909642 6.941447 5.122423 5.005370 5.979159 6.169358 4.325582 7.137287 5.167396 2.805141 5.297485 5.319743 2.422697 2.423814 6.571807 4.221599 1.399146 1.398064 0.000000 4.006119 6.644387 4.249168 4.914427 4.876601 5.308526 5.205269 6.146560 6.492202 7.111808 6.080524 2.423066 8.498360 6.325117 6.272291 1.396682 2.799838 6.747956 6.701799 6.932228 0.000000 4.024805 6.213895 4.997026 4.481220 4.551086 5.228533 5.344701 5.345506 6.565040 6.443170 4.703149 2.420988 7.581864 4.734720 4.685757 2.796925 1.399670 4.764468 4.718841 4.761252 2.425026 0.000000 4.526016 6.787504 5.143752 5.214399 5.215226 5.622865 5.741759 6.262412 6.846659 7.343407 5.857355 2.794664 8.601726 5.906232 5.941122 2.420120 2.422098 6.050826 6.087999 6.144935 1.400305 1.397827 0.000000 3.768424 2.146140 4.309993 4.909359 2.660244 1.095920 2.224365 3.468083 2.261837 4.902028 3.778085 3.508469 5.895679 3.489780 4.929145 3.983394 3.701021 4.486683 5.678969 5.496381 4.558034 4.312782 4.704004 0.000000 2.722298 3.415236 2.340932 4.053812 2.154042 2.172412 1.117681 3.443763 3.088498 4.197105 4.530187 3.376223 5.512113 5.029790 5.459886 3.594447 4.407598 6.269332 6.620873 6.973534 4.737547 5.381857 5.519022 2.679595 0.000000 3.443863 2.642094 3.394025 4.379119 2.155973 2.178850 1.116116 2.666046 2.768226 3.236039 4.047007 4.513761 4.247866 4.558405 5.153919 5.113155 5.280556 5.937782 6.406788 6.740570 6.276218 6.414587 6.846872 3.126767 1.780289 0.000000 3.736029 2.461063 4.508965 4.093735 2.125441 2.784481 2.482844 1.132715 3.637851 2.171275 2.151805 4.676216 2.682341 2.587119 3.413543 5.760158 4.845214 3.962338 4.544408 4.764615 6.787219 6.030725 6.902035 3.325191 3.574408 2.379313 0.000000 6.016715 2.152049 6.175795 7.203895 4.689687 2.260625 3.582841 5.209157 1.087601 6.462579 5.795508 6.000523 7.162416 5.288008 7.127982 6.217205 6.302253 6.288596 7.898002 7.536701 6.704473 6.783072 6.972520 2.609955 3.928538 3.842174 4.540057 0.000000 5.589071 2.151352 5.497848 6.725970 4.218911 2.265879 2.864867 4.680458 1.087215 5.598803 5.692874 6.072830 6.289073 5.567342 7.019813 6.362366 6.655731 6.809168 8.039807 7.952072 7.172250 7.434287 7.669752 3.201876 3.202788 2.622256 3.951805 1.826875 0.000000 3.015221 5.408563 3.827058 2.238060 2.867441 5.117580 4.033798 2.198676 6.298148 1.114299 2.804192 4.471006 2.173295 4.181155 2.714863 5.673230 4.798047 5.148238 4.050620 5.098001 6.885406 6.185632 7.101007 5.422933 4.617353 4.017007 3.110139 7.265571 6.485253 0.000000 3.362666 4.621938 3.667708 3.289692 2.684533 4.434191 3.212951 2.181642 5.324695 1.107356 3.507187 4.978113 2.167464 4.642443 4.032337 5.970919 5.585945 5.883475 5.415971 6.207640 7.275109 6.964299 7.702790 5.069268 3.809823 2.757498 2.568389 6.381577 5.255874 1.766884 0.000000 5.097217 5.359457 6.069870 4.502530 4.223980 5.734195 5.171275 2.786285 6.624657 2.180116 2.810417 6.231479 1.097985 3.667085 2.940742 7.551466 6.132389 4.430865 3.850016 4.507824 8.600709 7.386769 8.526942 6.081193 6.107908 4.963076 3.001884 7.495533 6.857550 2.553739 3.091470 0.000000 5.356341 6.080048 5.974332 4.727739 4.680819 6.337789 5.438243 3.491800 7.130791 2.172937 4.108701 6.820623 1.096275 5.156673 4.217846 8.021262 7.044000 6.085147 5.312687 6.152383 9.232644 8.398965 9.397500 6.886178 6.216893 4.965915 3.712205 8.122980 7.112808 2.489851 2.515514 1.767425 0.000000 5.325109 4.628219 5.976435 5.111986 4.134998 5.185289 4.595390 2.817270 5.760857 2.185742 3.562250 6.630603 1.095859 4.250015 4.219664 7.801412 6.800383 5.328303 5.302733 5.781535 8.944661 8.087463 9.069176 5.821737 5.548938 4.042632 2.500783 6.699355 5.754889 3.100056 2.530237 1.768307 1.767733 0.000000 4.686571 2.568964 5.769196 5.082102 3.278047 3.073352 3.719250 2.693974 3.902613 4.092047 2.165747 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2.183792 2.182163 1.096022 7.053238 4.823528 6.095306 7.527073 8.206735 8.057349 5.870959 9.542977 9.582608 6.248207 7.379053 5.644543 7.337000 6.883092 4.350056 4.343054 7.899077 3.931819 2.517291 2.514926 0.000000 4.996217 7.677859 4.974588 6.140698 5.795100 6.436660 6.279401 7.044457 7.733343 8.155857 6.929213 3.407638 9.533827 6.694351 7.463856 2.174619 3.942084 7.016981 7.757953 7.548527 1.095052 3.448880 2.182580 5.619551 5.777826 7.332956 7.535905 7.936841 8.455069 8.025666 8.296487 9.660164 10.334844 9.847884 6.567113 7.896319 2.538492 5.035902 7.145523 8.395435 8.053027 0.000000 5.024383 7.957460 6.198323 5.198556 5.666401 7.305503 6.951773 6.045681 8.768244 7.115621 5.029743 3.402705 8.087332 4.702018 4.906709 3.936904 2.171471 4.230455 4.456687 4.095010 3.449143 1.094833 2.183120 6.715539 7.042861 7.824901 6.725470 9.254306 9.493701 6.793057 7.808791 7.715299 8.927439 8.604215 5.224439 5.530635 5.030706 2.519770 4.455949 4.828951 4.227396 4.354454 0.000000 5.764328 8.498386 6.381606 6.464224 6.487923 7.563079 7.415632 7.340284 8.965927 8.530470 6.693430 3.869970 9.710964 6.245517 6.933680 3.441993 3.444440 6.049812 6.760139 6.321737 2.177287 2.177664 1.095492 6.740387 7.221918 8.447342 7.895526 9.235326 9.772272 8.310834 8.979591 9.548942 10.575760 10.106864 6.380859 7.523968 4.365121 4.358209 6.042063 7.255817 6.520550 2.510679 2.512221 0.000000 0.2671959 0.2226861 0.1711851 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 273 273 273 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 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= 85623 LenC2= 15228 LenP2D= 47206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.40D-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= 269 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.69231665073 -1374.67726184163 0.015054809107 -1375.11527530306 -0.438013461438 -1375.13854767142 -0.023272368355 -1375.32904583772 -0.190498166299 -1375.33586437205 -0.006818534335 -1375.33797261957 -0.002108247517 -1375.33820207504 -0.000229455469 -1375.33820736524 -0.000005290201 -1375.33803830879 0.000169056455 -1375.33803633522 0.000001973570 -1375.33803918376 -0.000002848540 -1375.33803918440 -0.000000000645 -1375.33803923572 -0.000000051318 -1375.33803923928 -0.000000003559 -1375.33803923949 -0.000000000211 -1375.33803923964 -0.000000000151 -1375.33803923949 0.000000000148 -1375.33803924 18 1.371459360074e+03 -7.698568157159e+03 2.713957059736e+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. -7.54532087e-01 -1.73631748e+00 2.75937462e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 7 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 0.015222097 -0.109805931 -0.002082680 0.039294636 -0.005755335 0.003547349 -0.125340376 0.064656016 -0.105842266 0.108988747 0.113240213 0.085386180 0.018897341 -0.031811509 -0.039920690 -0.014805453 0.008618358 -0.003498409 -0.010617273 -0.000296617 0.003324049 0.003202682 0.003219199 0.001991990 -0.010403024 -0.005745203 -0.003876644 -0.001189151 0.008995596 0.002739482 0.004128788 -0.000747507 -0.011563134 -0.031317692 -0.033452174 0.039468444 0.005767945 0.002079568 -0.000258019 -0.001415258 -0.005365316 -0.005135801 0.000558115 0.014357929 -0.000727438 -0.009183894 0.008611785 -0.014398547 0.018201146 -0.000062552 0.003767440 0.000525922 -0.010500795 0.001032843 0.001710650 0.006473244 0.007333747 0.003705589 -0.004104677 0.009769011 -0.006453831 -0.002045833 0.001887872 0.005922346 -0.001722444 0.004072384 -0.008060199 -0.006435102 0.006871559 -0.003876159 0.000214915 0.000117688 0.006847178 -0.000211423 0.003796321 -0.000488661 -0.002128266 0.004323092 -0.010443694 0.008615934 0.010316500 -0.005006067 -0.005126256 0.002148807 -0.003410829 0.005799716 -0.005473643 0.000674476 -0.005661418 -0.006319629 -0.001330457 -0.002021230 -0.001000695 0.002216706 -0.001479065 0.003767144 0.002089938 0.005299554 -0.001694814 0.000986152 -0.004682134 -0.005580161 0.000141282 -0.001166973 -0.002761799 0.002352608 -0.003031198 0.001242442 0.002251887 0.000327101 0.000281489 -0.001473326 0.000552436 -0.000309087 0.001091973 -0.005249379 0.000652329 0.000941754 0.003002290 0.003770111 0.002302165 -0.002065159 0.004900441 -0.004043395 0.000047366 -0.000654235 0.002576126 -0.001442632 0.002285198 -0.001739511 -0.001995094 0.002303776 0.125340376 0.025661214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1375.41693159028 -1375.41722309952 -0.000291509241 -1375.41715017386 0.000072925661 -1375.41722623503 -0.000076061169 -1375.41722993223 -0.000003697206 -1375.41746679709 -0.000236864860 -1375.41746732464 -0.000000527548 -1375.41746663671 0.000000687931 -1375.41746765545 -0.000001018738 -1375.41746773022 -0.000000074775 -1375.41746773324 -0.000000003024 -1375.41746773408 -0.000000000831 -1375.41746773433 -0.000000000257 -1375.41746773434 -0.000000000012 -1375.41746773 14 1.369445821784e+03 -7.548369065491e+03 2.640588845405e+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289741 -18.783429 -18.763756 -18.762528 -14.039050 -9.968380 -9.961206 -9.958979 -9.945679 -9.942481 -9.932626 -9.930896 -9.929380 -9.928448 -9.927848 -9.915640 -9.909734 -9.908205 -9.907905 -9.904972 -9.904689 -9.892846 -9.881199 -7.880722 -5.900824 -5.898942 -5.897616 -0.970557 -0.966228 -0.875844 -0.843268 -0.803257 -0.778379 -0.721391 -0.713985 -0.699387 -0.678653 -0.672802 -0.669639 -0.635177 -0.614693 -0.587006 -0.570028 -0.556782 -0.550141 -0.541748 -0.538972 -0.513634 -0.489105 -0.473659 -0.463934 -0.448236 -0.433914 -0.430413 -0.429890 -0.419552 -0.412563 -0.409612 -0.404240 -0.398239 -0.394955 -0.387002 -0.377275 -0.372013 -0.363004 -0.353818 -0.349959 -0.346810 -0.339159 -0.331597 -0.328894 -0.327093 -0.318818 -0.314949 -0.305050 -0.293920 -0.290450 -0.287249 -0.257771 -0.254912 -0.248683 -0.242806 -0.238907 -0.236789 -0.227717 -0.227091 -0.223410 -0.201113 -0.096802 -0.072977 -0.058863 -0.045210 -0.038249 -0.015593 -0.006805 0.008112 0.016817 0.032467 0.075217 0.081832 0.085885 0.090524 0.095014 0.099310 0.101260 0.105667 0.117428 0.121121 0.124569 0.130160 0.133046 0.135522 0.141558 0.143371 0.147208 0.152230 0.154938 0.159468 0.167388 0.173341 0.176435 0.183142 0.192605 0.199036 0.202698 0.209271 0.217281 0.220216 0.224282 0.229389 0.236686 0.243782 0.251191 0.252916 0.257518 0.266879 0.268203 0.283587 0.285026 0.290716 0.296480 0.300572 0.312543 0.316227 0.316851 0.324163 0.328406 0.334264 0.337969 0.343477 0.350755 0.352929 0.358821 0.362083 0.366084 0.369499 0.371428 0.375214 0.381851 0.385583 0.392034 0.397574 0.403898 0.406337 0.416205 0.422637 0.425701 0.429274 0.433799 0.449058 0.452479 0.457472 0.462923 0.469611 0.477935 0.482135 0.491921 0.500529 0.507483 0.516357 0.521205 0.549446 0.565940 0.580687 0.590365 0.598044 0.605634 0.608398 0.615052 0.626175 0.633529 0.650867 0.656861 0.663633 0.678417 0.693752 0.706920 0.712633 0.720754 0.731986 0.770316 0.778344 0.787348 0.793335 0.816216 0.832960 0.837692 0.854388 0.863308 0.887387 0.895306 0.903506 0.905811 0.919626 0.927330 0.932080 0.946783 0.966715 0.983651 0.988306 1.000672 1.009888 1.016483 1.027886 1.053981 1.059612 1.072659 1.091156 1.105191 1.117321 1.131006 1.136212 1.139829 1.146473 1.176887 1.180418 1.189712 1.211342 1.250254 1.257676 1.276429 1.290553 1.304106 1.350271 1.362305 1.395655 1.433332 1.462706 1.487097 1.493621 1.544320 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74108 1.22729 0.97889 1.00407 1.14455 0.61927 1.79641 1.79596 1.79718 0.20891 0.20958 0.20934 0.69429 0.68160 0.69888 0.36856 0.45512 0.45003 1.13275 0.85896 0.97736 0.96422 0.97607 1.30157 1.02495 0.30813 0.46944 0.29356 1.13285 0.85891 0.97819 1.01501 0.96301 1.20139 1.09939 0.36866 0.49318 0.43229 1.13285 0.85891 0.97827 1.02029 1.08579 1.00887 1.16883 0.41775 0.38176 0.47011 1.15989 0.83030 0.85718 0.87144 0.90045 0.98992 0.96737 0.14627 0.41530 0.21033 1.17447 0.81403 0.76848 0.50356 0.74106 0.89951 0.90910 0.07351 0.07040 0.04240 1.17428 0.81413 0.73474 0.65114 0.96336 0.88918 0.80250 0.23938 0.09433 0.06406 1.17439 0.81389 0.72926 0.67776 0.74109 0.93178 0.91197 -0.01616 0.18078 0.08752 1.17440 0.81426 0.76455 0.60967 0.76382 0.96415 0.86720 0.11351 0.20827 0.08009 1.17426 0.81420 0.72061 0.64444 0.86650 0.88154 0.91866 0.06822 0.14621 0.18072 1.17439 0.81389 0.75307 0.41636 0.79253 0.91537 0.87573 0.15156 -0.25240 -0.12910 1.17448 0.81386 0.75547 0.55539 0.90879 0.82280 0.82886 -0.00937 0.15823 -0.01279 1.17424 0.81436 0.72304 0.69668 0.86278 0.92048 0.92292 0.13269 0.22321 0.22722 1.17439 0.81399 0.75315 0.57230 0.77803 0.92339 0.90881 0.21341 0.12858 0.12155 1.17438 0.81398 0.75223 0.57338 0.77355 0.94544 0.89435 0.20761 0.20820 0.04862 1.17439 0.81407 0.75592 0.54731 0.89172 0.79429 0.92804 0.05776 0.13833 0.16654 1.17439 0.81400 0.75940 0.53984 0.93986 0.79910 0.87348 0.19044 0.16267 -0.04149 1.17441 0.81413 0.75423 0.52860 0.77866 0.93306 0.89424 0.20637 0.13366 0.01358 1.17440 0.81411 0.75242 0.54145 0.78245 0.92038 0.90483 0.24107 0.03369 0.10363 1.17442 0.81416 0.75482 0.54007 0.77928 0.90965 0.91207 0.22371 -0.01188 0.14967 1.17442 0.81416 0.75743 0.52316 0.92014 0.79872 0.88278 0.16324 0.18882 -0.01247 1.17442 0.81414 0.75795 0.52698 0.89971 0.79406 0.90784 0.03312 0.16781 0.14627 1.17444 0.81417 0.75915 0.52705 0.89438 0.79770 0.90505 0.03103 0.21000 0.10921 0.51404 0.23292 0.49798 0.21371 0.51169 0.27282 0.50450 0.22107 0.51317 0.25866 0.51308 0.26489 0.51069 0.23265 0.51481 0.28826 0.51116 0.25104 0.51046 0.27184 0.51029 0.27553 0.51490 0.23627 0.51520 0.22543 0.50635 0.20656 0.50686 0.19330 0.51601 0.26027 0.51589 0.25406 0.51589 0.25507 0.51432 0.24641 0.51408 0.24480 0.51473 0.24999 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 S O O O N 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 0.918986 -0.307003 -0.542867 -0.523438 -0.348453 0.003489 -0.427108 -0.232278 -0.359918 -0.415363 0.488591 0.004281 -0.697617 -0.387618 -0.391720 -0.268353 -0.211674 -0.230948 -0.268440 -0.245975 -0.210398 -0.222302 -0.222187 0.253042 0.288308 0.215494 0.274425 0.228169 0.222027 0.256664 0.196929 0.237797 0.217699 0.214172 0.248831 0.259367 0.287085 0.299840 0.223715 0.230047 0.229043 0.239271 0.241115 0.235272 0.00000 -3.28796463e-01 -1.57515796e+00 2.72043516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8357 -4.0037 0.6915 4.1480 -140.5697 -154.3638 -120.0557 16.3365 1.4440 -2.6398 -2.2400 -16.0341 18.2740 16.3365 1.4440 -2.6398 -41.3103 -89.9048 -9.1936 17.2806 -38.5648 34.5077 -14.0376 -45.2879 5.7727 -14.3672 -3813.1987 -1761.8283 -3752.9065 104.1464 143.9291 11.0298 -11.1223 326.1182 -15.9823 -940.8306 -1290.4312 -957.4949 -32.7886 111.6747 106.1328 0 -1375.4174677 7.817E-9 3.683E-5 -1.6653599,-11.9209316,13.5862915,12.1457788,1.0736041,-1.9626292 C01 [X(C18H21N1O3S1)] -0.3287965 -1.575158 0.2720435 @ -0.000140678 -0.000093848 -0.000076609 -0.000051639 0.000000579 -0.000016824 0.000079692 0.000003086 0.000077450 0.000029544 0.000074230 0.000059663 0.000007908 0.000033158 0.000004590 0.000020938 0.000010578 0.000041467 -0.000008761 -0.000054001 -0.000127157 -0.000106764 -0.000022094 -0.000066448 0.000088391 0.000037855 -0.000023943 0.000123326 -0.000021303 -0.000004633 0.000034825 0.000097929 0.000039588 -0.000019122 0.000016229 -0.000038564 -0.000061988 0.000031477 -0.000003731 0.000011853 -0.000080996 -0.000005623 0.000013092 -0.000026433 -0.000026893 0.000038947 0.000063108 0.000004713 0.000024242 -0.000020382 0.000022369 0.000009513 -0.000004529 -0.000016151 -0.000010271 0.000023932 0.000001760 -0.000011100 -0.000014383 -0.000004157 -0.000008114 -0.000043440 0.000002832 0.000032782 0.000032296 -0.000012525 -0.000030026 -0.000000780 -0.000009262 -0.000014635 -0.000005217 -0.000008282 -0.000004702 -0.000002134 0.000018805 -0.000028807 -0.000026777 0.000040071 0.000019736 0.000002330 0.000054773 -0.000017028 -0.000010880 0.000027523 -0.000019784 0.000006197 -0.000001417 -0.000010017 -0.000015605 0.000023022 0.000013924 0.000028469 0.000007682 0.000018336 -0.000006195 0.000005569 0.000004191 0.000005246 -0.000005747 0.000011196 -0.000014424 0.000003345 -0.000014850 0.000012845 -0.000005690 -0.000002229 0.000007119 0.000000185 -0.000012965 -0.000019874 -0.000001227 -0.000004131 0.000018729 0.000004391 -0.000006514 -0.000005437 0.000003470 0.000001237 -0.000006710 0.000002999 0.000006890 -0.000006142 0.000004812 -0.000005049 0.000010302 0.000004489 0.000000456 -0.000009718 -0.000003248 -0.000001844 -0.000004392 0.000002564 310.26249999999976 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000186423 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.26249999999976 0 1 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14033.inp" -scrdir="/scratch/" chk=000186423-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 000186423 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000079 0.112881 0.026098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.766961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2162.9169143790 280 648 280 88 88 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 0 310.26249999999976 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042971 0.000000 1.640629 5.443795 0.000000 1.631668 6.069396 2.842803 0.000000 1.936786 3.166810 2.864066 2.968892 0.000000 4.031060 1.520242 4.157628 5.322416 2.432462 0.000000 2.826322 2.569689 2.926277 4.020094 1.488002 1.516886 0.000000 2.920161 3.311443 4.107475 3.204678 1.513908 3.263052 2.528811 0.000000 5.392846 1.511368 5.330303 6.602927 3.778158 1.497111 2.625591 4.323736 0.000000 3.429455 4.236084 4.409354 3.171645 2.594785 4.246394 3.201066 1.553966 5.044464 0.000000 3.422509 4.285101 4.926425 3.411499 2.497190 4.327382 3.823678 1.532784 5.488164 2.613472 0.000000 1.895044 5.760643 2.822798 2.860945 2.981614 4.712010 4.000390 3.984561 6.196890 4.927822 3.870355 0.000000 4.936392 4.737026 5.950067 4.519684 3.923296 5.190976 4.431039 2.572372 5.718312 1.544723 3.216729 6.302216 0.000000 4.232883 4.193914 5.665124 4.545197 3.122455 4.368274 4.328312 2.535157 5.506396 3.879456 1.419188 4.144480 4.329991 0.000000 3.855443 5.657001 5.456236 3.229892 3.554054 5.650920 4.938903 2.593966 6.823014 3.028645 1.417226 4.264043 3.445890 2.439095 0.000000 2.821868 6.164553 3.009438 4.043521 3.791134 4.916889 4.417814 5.047584 6.332571 6.038587 5.092747 1.404010 7.461310 5.174431 5.629133 0.000000 2.853271 6.369019 4.105604 3.205369 3.683965 5.570903 4.962671 4.251666 7.063907 5.239797 3.611443 1.402965 6.418936 3.727863 3.701952 2.479651 0.000000 5.210405 5.498527 6.721896 5.330152 4.418338 5.691588 5.690015 3.847453 6.828367 5.049623 2.463444 4.746853 5.347593 1.411212 2.824961 5.768067 3.933711 0.000000 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6.792568 7.688772 7.378668 8.717204 8.586121 7.661377 8.457751 8.442562 2.573092 3.975870 3.786619 4.525512 0.000000 5.656972 2.206222 5.452075 6.741532 4.148990 2.247990 2.839806 4.581440 1.097536 4.966127 5.917285 6.734341 5.569318 6.153926 7.163593 6.927591 7.660164 7.526531 8.374939 8.539175 8.044848 8.676875 8.845860 3.178821 3.313886 2.515819 3.915185 1.858229 0.000000 3.148006 5.199937 4.208788 2.405129 2.978812 5.003496 3.783182 2.193564 5.938441 1.102883 2.852632 4.677605 2.197951 4.250452 2.802717 5.875025 4.913219 5.256136 4.170724 5.228533 7.076957 6.308021 7.257703 5.596165 4.309135 3.513498 3.081446 6.995672 5.866324 0.000000 3.534463 4.061882 4.101922 3.528846 2.709328 3.947251 2.785109 2.175669 4.564748 1.107811 3.533730 5.235224 2.170106 4.691290 4.083166 6.173111 5.802769 5.959665 5.493334 6.298964 7.476833 7.176021 7.907255 4.793857 3.426176 2.095045 2.534195 5.658282 4.291663 1.764740 0.000000 5.266118 5.278703 6.493568 4.689822 4.337327 5.787233 5.112834 2.858730 6.429373 2.204773 2.935048 6.395346 1.104508 3.978693 2.869729 7.647671 6.268128 4.761119 3.877537 4.723025 8.668669 7.490811 8.597075 6.406295 6.006809 4.750686 3.063780 7.401270 6.417327 2.576556 3.102779 0.000000 5.539148 5.601613 6.411245 4.938562 4.752196 6.008421 5.127649 3.531961 6.429846 2.193691 4.217510 7.053005 1.105010 5.399601 4.236778 8.211908 7.213834 6.370248 5.416573 6.381670 9.403712 8.553564 9.551347 6.836661 5.897964 4.434472 3.721695 7.476491 6.118629 2.537580 2.503805 1.785220 0.000000 5.474278 4.130619 6.386693 5.333775 4.123468 4.862933 4.385324 2.825469 5.149422 2.200402 3.593881 6.782494 1.106530 4.437741 4.134095 7.842194 6.963497 5.525848 5.283041 5.891421 8.962470 8.211038 9.122048 5.678933 5.366051 3.784779 2.492451 6.115034 4.981885 3.118617 2.533319 1.784762 1.787802 0.000000 4.446736 3.363093 5.669864 5.088131 3.014259 3.625826 3.932966 2.705150 4.679007 4.187090 2.173327 4.356089 4.675115 1.096718 3.430304 5.157839 4.200948 2.178237 3.913287 3.442425 5.733412 4.897082 5.613871 3.431554 4.778175 4.531113 2.447821 5.203001 5.436626 4.752126 4.803685 4.516814 5.773192 4.555120 0.000000 3.790993 6.093918 5.298312 2.778040 3.781083 6.013101 5.067237 2.821357 7.140685 2.688431 2.180816 4.550293 3.133271 3.435022 1.093579 5.938581 4.147509 3.918387 2.171289 3.438836 6.832212 5.363722 6.588725 6.313168 5.649223 5.138372 3.737446 8.094146 7.330890 2.130230 3.711252 2.654256 3.690513 4.042569 4.339320 0.000000 2.906713 6.041911 2.488471 4.304874 3.848953 4.647263 4.112082 5.263367 5.953537 6.138703 5.606941 2.171618 7.620743 5.790163 6.246908 1.094688 3.457782 6.559331 6.969021 7.114704 2.201751 3.935942 3.457305 4.151722 3.431942 5.067857 5.813776 6.389698 6.462791 6.031013 6.074728 7.956671 8.308696 7.949341 5.652065 6.456599 0.000000 2.979728 6.397688 4.474612 2.837922 3.668099 5.795959 5.091435 3.843429 7.251011 4.691870 2.973127 2.181379 5.729191 3.297400 2.747034 3.465074 1.093978 3.421884 2.893591 3.236083 3.940904 2.192703 3.453701 5.546911 5.302572 5.770506 4.728836 7.967925 7.778749 4.283573 5.410826 5.453588 6.497162 6.360516 4.016959 3.182707 4.349071 0.000000 6.016938 5.810497 7.446100 6.299750 5.143706 6.066458 6.301961 4.711046 7.131414 6.007076 3.452833 5.341573 6.270953 2.176055 3.920760 6.180427 4.526330 1.095825 3.438974 2.181685 6.276978 4.672922 5.586234 5.676658 7.027622 6.935321 4.719959 7.536251 7.931488 6.290173 6.860675 5.702629 7.320876 6.322546 2.507181 5.014209 6.991272 4.201218 0.000000 5.546957 7.711322 7.164491 4.631983 5.621276 7.728454 7.058475 4.767044 8.934353 5.060286 3.447797 5.506380 5.201949 3.912496 2.175638 6.852710 4.485880 3.439124 1.095942 2.179887 7.305787 5.174407 6.579842 7.763659 7.641234 7.335852 5.488729 9.753343 9.322807 4.621764 6.129371 4.354134 5.797866 5.943687 5.009197 2.492466 7.661386 3.419361 4.348208 0.000000 6.466090 7.617331 8.073684 6.127254 6.151632 7.764191 7.554051 5.477443 8.946906 6.342467 3.945687 5.855987 6.482235 3.442492 3.447291 6.963339 4.666274 2.183791 2.182163 1.096021 7.053237 4.823527 6.095306 7.527073 8.206735 8.057348 5.870959 9.542976 9.582608 6.248207 7.379052 5.644542 7.337000 6.883092 4.350056 4.343054 7.899077 3.931819 2.517291 2.514927 0.000000 4.996217 7.677859 4.974588 6.140698 5.795100 6.436660 6.279401 7.044456 7.733344 8.155857 6.929213 3.407639 9.533827 6.694351 7.463856 2.174618 3.942085 7.016981 7.757953 7.548527 1.095052 3.448880 2.182579 5.619550 5.777826 7.332956 7.535905 7.936841 8.455069 8.025667 8.296487 9.660163 10.334844 9.847884 6.567114 7.896318 2.538492 5.035902 7.145522 8.395435 8.053026 0.000000 5.024384 7.957460 6.198324 5.198556 5.666401 7.305504 6.951773 6.045681 8.768245 7.115622 5.029744 3.402705 8.087332 4.702018 4.906709 3.936905 2.171471 4.230455 4.456687 4.095010 3.449143 1.094833 2.183121 6.715539 7.042862 7.824901 6.725470 9.254306 9.493702 6.793058 7.808791 7.715299 8.927439 8.604216 5.224439 5.530635 5.030707 2.519771 4.455948 4.828952 4.227395 4.354454 0.000000 5.764329 8.498386 6.381607 6.464224 6.487923 7.563079 7.415633 7.340284 8.965928 8.530471 6.693431 3.869970 9.710965 6.245517 6.933680 3.441993 3.444441 6.049812 6.760140 6.321738 2.177288 2.177665 1.095492 6.740387 7.221919 8.447342 7.895526 9.235326 9.772273 8.310835 8.979591 9.548943 10.575760 10.106865 6.380860 7.523969 4.365121 4.358210 6.042063 7.255818 6.520550 2.510680 2.512222 0.000000 C18H21NO3S 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 0 310.26249999999976 AuxInfo=1/0/N:13,10,20,23,18,19,21,22,14,15,16,17,7,9,11,6,12,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,20.1,21.1/rA:44SOO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s5;s2s6;s8;s8;s1;s10;s11;s11;s12;s12;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671959 0.2226861 0.1711851 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= 85623 LenC2= 15228 LenP2D= 47206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.40D-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= 269 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.73205412328 -1374.24933229184 0.482721831447 -1374.50480071066 -0.255468418825 -1374.35715730421 0.147643406450 -1375.28852674689 -0.931369442683 -1375.19768276523 0.090843981659 -1375.39281813150 -0.195135366267 -1375.41406575343 -0.021247621929 -1375.41713181863 -0.003066065201 -1375.41758555285 -0.000453734213 -1375.41766584167 -0.000080288826 -1375.41767134504 -0.000005503366 -1375.41739451072 0.000276834316 -1375.41739476099 -0.000000250272 -1375.41739489426 -0.000000133264 -1375.41739534724 -0.000000452982 -1375.41739562411 -0.000000276873 -1375.41739563324 -0.000000009125 -1375.41739563559 -0.000000002352 -1375.41739563571 -0.000000000122 -1375.41739563591 -0.000000000195 -1375.41739564 21 1.369446135705e+03 -7.548369429905e+03 2.640588984185e+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=784944331. 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= 1.69D-14 1.00D-09 XBig12= 4.72D+02 9.34D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.06D+02 3.15D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.36D-01 1.40D-01. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.50D-04 1.82D-03. 90 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.81D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.55D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.47D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.819 -18.966 241.098 -19.728 -5.881 192.801 425.102 -59.290 511.301 -27.136 -18.472 429.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5758.600S Mon Oct 9 13:44:09 2017 -88.28973 -18.78342 -18.76374 -18.76253 -14.03906 -9.96837 -9.96120 -9.95898 -9.94567 -9.94247 -9.93263 -9.93090 -9.92938 -9.92845 -9.92785 -9.91564 -9.90973 -9.90820 -9.90791 -9.90498 -9.90468 -9.89284 -9.88120 -7.88072 -5.90082 -5.89894 -5.89761 -0.97055 -0.96622 -0.87584 -0.84327 -0.80326 -0.77838 -0.72139 -0.71398 -0.69939 -0.67865 -0.67280 -0.66964 -0.63518 -0.61469 -0.58700 -0.57003 -0.55678 -0.55014 -0.54175 -0.53897 -0.51363 -0.48911 -0.47366 -0.46393 -0.44824 -0.43391 -0.43041 -0.42989 -0.41955 -0.41256 -0.40961 -0.40424 -0.39824 -0.39495 -0.38700 -0.37727 -0.37201 -0.36301 -0.35381 -0.34996 -0.34681 -0.33916 -0.33160 -0.32889 -0.32709 -0.31882 -0.31495 -0.30505 -0.29392 -0.29045 -0.28725 -0.25776 -0.25491 -0.24869 -0.24280 -0.23890 -0.23679 -0.22771 -0.22709 -0.22341 -0.20111 -0.09680 -0.07297 -0.05887 -0.04520 -0.03825 -0.01559 -0.00680 0.00811 0.01683 0.03248 0.07523 0.08184 0.08590 0.09053 0.09503 0.09931 0.10125 0.10567 0.11743 0.12112 0.12457 0.13017 0.13304 0.13551 0.14156 0.14337 0.14722 0.15224 0.15493 0.15946 0.16738 0.17334 0.17643 0.18315 0.19260 0.19902 0.20271 0.20923 0.21727 0.22022 0.22428 0.22941 0.23668 0.24379 0.25120 0.25291 0.25751 0.26688 0.26818 0.28357 0.28498 0.29072 0.29646 0.30058 0.31254 0.31623 0.31682 0.32416 0.32842 0.33426 0.33798 0.34348 0.35074 0.35295 0.35881 0.36209 0.36608 0.36950 0.37143 0.37522 0.38184 0.38558 0.39204 0.39760 0.40390 0.40636 0.41621 0.42265 0.42571 0.42929 0.43381 0.44909 0.45248 0.45747 0.46294 0.46962 0.47795 0.48213 0.49192 0.50053 0.50750 0.51634 0.52123 0.54950 0.56595 0.58070 0.59041 0.59806 0.60562 0.60843 0.61507 0.62620 0.63354 0.65086 0.65682 0.66361 0.67844 0.69376 0.70694 0.71266 0.72076 0.73202 0.77033 0.77835 0.78737 0.79336 0.81623 0.83297 0.83770 0.85439 0.86332 0.88740 0.89530 0.90351 0.90581 0.91963 0.92733 0.93207 0.94680 0.96674 0.98366 0.98834 1.00065 1.00988 1.01651 1.02787 1.05400 1.05966 1.07269 1.09116 1.10519 1.11733 1.13100 1.13621 1.13982 1.14647 1.17689 1.18041 1.18973 1.21136 1.25026 1.25768 1.27644 1.29053 1.30408 1.35027 1.36230 1.39566 1.43332 1.46270 1.48710 1.49363 1.54430 1.58855 1.64120 5.09227 5.15464 5.20215 7.42506 22.26601 22.33264 22.39558 22.51758 22.53420 22.54193 22.55899 22.56281 22.57898 22.62031 22.62530 22.65152 22.65922 22.67340 22.69061 22.70624 22.76170 22.78218 31.49758 41.43998 41.45946 41.46606 191.66924 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 S O O O N 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 0.919131 -0.307062 -0.542937 -0.523495 -0.348800 0.003592 -0.426477 -0.232021 -0.359912 -0.415295 0.488884 0.004242 -0.697716 -0.387552 -0.392109 -0.268439 -0.211677 -0.230878 -0.268355 -0.246080 -0.210454 -0.222244 -0.222149 0.252919 0.288151 0.215394 0.274402 0.228167 0.222014 0.256647 0.196881 0.237797 0.217702 0.214166 0.248868 0.259327 0.287088 0.299833 0.223706 0.230020 0.229074 0.239276 0.241106 0.235263 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 S O O O N C C C C C C C C C C C C C C C C C C 0.919131 -0.307062 -0.542937 -0.523495 -0.348800 0.256511 0.077069 0.042381 0.090269 0.038233 0.488884 0.004242 -0.028052 -0.138684 -0.132782 0.018649 0.088156 -0.007172 -0.038335 -0.017006 0.028823 0.018863 0.013114 0.00000 -3.94279879e-01 -2.44698362e-01 1.56442324e+00 2.52819040e+02 -1.89660548e+01 2.41097889e+02 -1.97282213e+01 -5.88065494e+00 1.92800984e+02 -9.6159 -6.4739 -3.8149 0.0015 0.0015 0.0020 19.8237 30.3787 37.9072 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 19.5071 30.3506 37.8813 50.1290 55.4942 65.0155 80.2292 82.5028 101.1247 113.2451 138.2292 164.1378 181.8172 185.5378 198.7950 210.5591 224.1994 247.3307 257.1806 278.0655 299.8395 323.0155 354.6649 377.9816 401.0457 401.7267 405.2058 430.0077 450.6452 489.5365 501.3368 514.3917 559.1738 603.1657 615.5300 626.8496 657.3307 685.7909 690.0788 702.1795 730.9725 759.9341 765.7313 788.2839 807.5430 825.4517 850.9688 854.6407 857.9980 885.5085 915.7707 919.7714 934.9047 938.2516 971.1059 977.4522 979.3343 986.5124 992.3699 996.2064 1003.0208 1008.9186 1025.0563 1028.2268 1046.2728 1047.5537 1048.4516 1070.9934 1078.7017 1084.5696 1090.3219 1108.0911 1124.4651 1138.8644 1171.6341 1172.4858 1179.1341 1194.1660 1212.6118 1228.4784 1235.8137 1258.1081 1295.3504 1304.0139 1314.8378 1316.3457 1336.1483 1343.6880 1383.2117 1383.5442 1387.8302 1390.6974 1435.5961 1438.2786 1453.5895 1454.7303 1475.0785 1478.2142 1482.0094 1486.2796 1496.2770 1577.5785 1591.1334 1604.0902 1612.0293 2941.7031 2958.3047 2979.0429 2995.2669 3018.6336 3057.5001 3067.0323 3079.2243 3083.8879 3114.4335 3121.0392 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