Gaussian 09 GINC-KIMIK2028 CBGUSER 000218949 EM64L-G09RevD.01 28-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 284.24839999999983 0 1 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29417.inp" -scrdir="/scratch/" chk=000218949.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 000218949 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 12 13 6 11 14 6 13 13 14 34 7 9 8 22 23 10 24 25 12 26 27 11 28 29 30 31 32 33 15 16 17 19 35 20 36 19 20 21 37 38 39 40 41 1.8238 1.8219 1.4398 1.4504 1.2044 1.4763 1.2748 1.4119 1.4317 1.0287 1.5432 1.5512 1.5339 1.1061 1.1069 1.5333 1.1042 1.1127 1.5164 1.1079 1.1118 1.5285 1.1054 1.1066 1.1052 1.1035 1.1121 1.1061 1.4989 1.4012 1.4008 1.3951 1.0917 1.3949 1.091 1.4053 1.4057 1.4926 1.0887 1.0886 1.1015 1.0986 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 13 13 14 2 2 2 4 4 7 6 6 6 8 8 22 7 7 7 10 10 24 6 6 6 12 12 26 8 8 8 11 11 28 2 2 2 10 10 30 1 1 1 9 9 32 1 1 4 3 3 5 14 14 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 39 39 40 1 2 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 11 11 11 12 12 12 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 13 11 13 14 34 34 4 7 9 7 9 9 8 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 5 5 5 15 15 16 17 17 19 35 35 20 36 36 20 21 21 18 37 37 18 38 38 39 40 41 40 41 41 100.2598 115.9751 126.0921 125.9312 116.6129 117.4556 108.0384 111.7596 102.4973 108.1382 114.3523 111.9623 111.1048 109.114 109.9094 109.8763 109.8179 106.924 110.4507 110.1335 109.237 110.593 109.8125 106.5288 111.8764 109.7861 108.2024 111.5937 109.1354 106.0186 109.6256 110.4672 110.1177 110.0973 110.0453 106.4454 110.9671 108.2081 101.2766 112.071 113.114 110.6059 109.8439 109.2557 107.0528 110.6488 112.0814 107.8476 125.4406 108.759 125.7667 123.7992 125.0197 111.1797 118.9541 120.7422 120.2619 119.8345 119.9584 120.2062 119.851 120.1642 119.9823 119.5323 120.2275 120.2345 120.2622 119.7218 120.0148 120.2539 119.7572 119.9883 110.5954 112.5455 112.4775 107.0019 106.9826 106.9071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 11 11 11 6 6 6 13 13 13 6 6 14 14 34 34 13 13 34 34 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 7 7 7 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 12 12 12 13 13 6 6 6 11 11 11 6 6 6 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 9 32 33 4 5 4 7 9 10 30 31 2 7 9 1 5 1 4 1 4 3 15 3 15 8 22 23 8 22 23 8 22 23 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 11 28 29 11 28 29 11 28 29 1 32 33 1 32 33 1 32 33 2 30 31 2 30 31 2 30 31 16 17 16 17 19 35 19 35 20 36 20 36 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 39 40 41 39 40 41 42.4509 -79.0952 164.3707 -13.679 168.3329 66.046 -52.8034 -172.8652 56.0954 -67.2485 176.4322 92.0185 -146.854 -21.3851 3.8582 -178.4899 -178.1416 3.8786 2.0641 -175.9157 -1.3594 179.0468 178.4334 -1.1604 50.4079 -70.888 172.1635 -68.3823 170.3219 53.3734 164.7504 43.4545 -73.494 -62.3402 173.1945 57.9167 54.305 -70.1603 174.5619 177.7389 53.2736 -62.0042 -53.3095 -175.7571 67.5719 67.5385 -54.9091 -171.5801 -175.1186 62.4339 -54.2371 56.1275 177.6262 -65.0818 178.3055 -60.1959 57.0961 -64.4103 57.0883 174.3803 -65.6198 55.0889 175.5087 57.8318 178.5405 -61.0397 174.6697 -64.6217 55.7981 -56.197 64.8984 -169.2294 -177.9178 -56.8224 69.0498 65.0559 -173.8486 -47.9764 -63.4439 114.2125 116.144 -66.1996 178.4518 -1.207 0.7839 -178.875 -178.1675 1.2646 -0.5417 178.8905 -0.4758 179.9355 179.1822 -0.4065 -0.0086 179.7125 -179.4419 0.2793 -0.07 179.5176 -179.2041 0.3835 0.3134 -179.4071 179.4474 -0.2731 88.8103 -151.5714 -30.7381 -90.3177 29.3007 150.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12163 LenP2D= 37748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.02D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00470 0.00533 0.00597 0.00610 0.00729 0.00896 0.01176 0.01221 0.01431 0.01558 0.01617 0.01797 0.02029 0.02076 0.02094 0.02100 0.02116 0.02132 0.02235 0.02716 0.02892 0.03242 0.03841 0.04122 0.04489 0.04680 0.04714 0.04861 0.04912 0.04949 0.05188 0.05491 0.05652 0.06077 0.06265 0.07154 0.07296 0.07736 0.07877 0.07901 0.08027 0.08289 0.09045 0.09468 0.11215 0.11271 0.11777 0.11818 0.12121 0.12847 0.13961 0.14526 0.15712 0.15912 0.15992 0.16002 0.16003 0.16022 0.16043 0.16664 0.17208 0.19266 0.19977 0.21027 0.21149 0.22040 0.22339 0.22992 0.23766 0.24183 0.24410 0.24986 0.25071 0.25887 0.27279 0.27343 0.28300 0.28741 0.28916 0.29438 0.30007 0.32339 0.32373 0.32421 0.32819 0.32930 0.32971 0.33013 0.33032 0.33092 0.33120 0.33220 0.33276 0.33371 0.33553 0.33826 0.33885 0.34125 0.34628 0.34645 0.34967 0.35011 0.35657 0.37153 0.37820 0.40965 0.41591 0.42023 0.43207 0.43818 0.45168 0.45501 0.47152 0.48049 0.71795 0.95480 RFO step: Lambda=-1.57106647D-07. 1 2 3 0.00146392 0.00000176 0.00000000 0.00000322 0.00000307 0.00000307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.58860 3.57333 2.80547 2.80460 2.38078 2.79407 2.42175 2.66779 2.67922 1.93295 2.92811 2.91636 2.91970 2.09438 2.09009 2.92462 2.09003 2.08916 2.89884 2.08940 2.08878 2.90682 2.09299 2.09435 2.09233 2.08456 2.08108 2.08061 2.84933 2.68057 2.68272 2.65972 2.06912 2.66620 2.07326 2.68504 2.68112 2.86763 2.07226 2.07212 2.09285 2.08591 2.08651 1.65526 1.97966 2.20697 2.22484 2.01566 2.04050 1.88483 1.91994 1.81451 1.87229 2.01893 1.95114 1.94376 1.87944 1.90105 1.92271 1.92775 1.88757 1.92409 1.91674 1.89772 1.92730 1.91597 1.88130 1.97033 1.91596 1.86151 1.92348 1.90086 1.88900 1.92115 1.93062 1.91927 1.90472 1.90886 1.87861 1.94192 1.90501 1.81419 1.92709 1.95869 1.91346 1.92324 1.88728 1.83059 1.93859 1.95749 1.92255 2.22620 1.90896 2.14802 2.16217 2.13188 1.98880 2.05048 2.16089 2.07142 2.10467 2.06256 2.11595 2.10192 2.11063 2.06970 2.05989 2.11087 2.11209 2.11396 2.08642 2.08280 2.11434 2.08494 2.08386 1.93404 1.94886 1.94603 1.87295 1.87054 1.88796 0.82084 -1.30099 2.93094 -0.26226 2.87497 1.04772 -0.99040 -3.08208 1.01389 -1.11708 3.12550 1.87143 -2.34296 -0.15236 -0.06211 3.08439 2.79672 -0.34900 -0.27118 2.86628 -0.13521 3.03392 2.93178 -0.18227 0.95811 -1.15166 3.08844 -1.08784 3.08558 1.04249 2.96470 0.85493 -1.18816 -1.24849 2.88121 0.83848 0.81468 -1.33880 2.90165 2.96431 0.81083 -1.23190 -0.95735 -3.08477 1.14380 1.12688 -1.00054 -3.05515 -3.07216 1.08361 -0.97100 0.95561 3.06194 -1.14857 3.07676 -1.10010 0.97258 -1.13453 0.97179 3.04447 -1.18527 0.90578 3.06563 0.96405 3.05509 -1.06824 3.03380 -1.15835 1.00150 -0.97638 1.14175 -3.00096 -3.09821 -0.98007 1.16040 1.13406 -3.03099 -0.89052 -0.36751 2.74341 2.74708 -0.42518 3.13315 -0.00452 0.02061 -3.11706 -3.12627 -0.03175 -0.01570 3.07882 -0.01227 3.13002 3.12527 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0.00017 0.00020 0.00019 0.00015 0.00018 0.00017 0.00028 -0.00046 0.00014 0.00002 -0.00007 -0.00010 0.00011 -0.00001 0.00008 0.00002 0.00000 0.00008 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00010 0.00003 -0.00013 -0.00016 0.00010 0.00007 0.00006 0.00005 -0.00005 0.00002 0.00003 -0.00009 0.00003 0.00004 -0.00006 0.00001 0.00000 -0.00003 0.00007 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00006 -0.00010 -0.00002 0.00015 -0.00005 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00021 0.00006 -0.00003 0.00018 -0.00005 0.00019 0.00025 -0.00044 -0.00023 0.00015 0.00009 0.00006 -0.00008 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00013 0.00013 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00007 -0.00006 -0.00002 0.00001 -0.00003 0.00003 -0.00051 -0.00037 -0.00024 0.00059 0.00068 0.00021 0.00013 0.00025 -0.00002 -0.00002 -0.00002 -0.00035 -0.00026 -0.00035 -0.00020 -0.00030 -0.00066 -0.00058 -0.00086 -0.00078 -0.00023 -0.00011 -0.00003 0.00010 -0.00023 -0.00029 -0.00025 -0.00034 -0.00040 -0.00036 -0.00032 -0.00038 -0.00034 0.00031 0.00032 0.00041 0.00036 0.00037 0.00046 0.00033 0.00034 0.00043 0.00015 0.00013 0.00015 0.00023 0.00021 0.00023 0.00020 0.00018 0.00020 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00021 -0.00004 0.00000 0.00025 0.00000 0.00004 0.00026 0.00001 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00083 0.00029 0.00070 0.00016 0.00003 -0.00032 0.00054 0.00019 0.00018 0.00008 -0.00036 -0.00046 -0.00037 -0.00011 -0.00001 0.00025 0.00001 0.00000 0.00012 0.00010 0.00001 -0.00024 0.00018 -0.00008 0.00016 0.00018 0.00000 0.00001 -0.00171 -0.00170 -0.00171 -0.00154 -0.00153 -0.00154 0.00032 -0.00075 0.00011 0.00003 -0.00012 -0.00006 0.00012 0.00005 0.00019 0.00002 -0.00008 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00000 -0.00015 0.00003 0.00003 -0.00008 0.00000 0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00015 0.00006 0.00005 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00053 0.00014 -0.00025 0.00001 0.00011 -0.00005 0.00026 0.00004 -0.00014 0.00010 -0.00014 -0.00011 0.00008 0.00007 0.00005 -0.00004 -0.00005 -0.00011 0.00010 0.00004 -0.00001 -0.00003 -0.00004 -0.00007 0.00011 -0.00003 0.00001 0.00012 0.00006 -0.00029 0.00004 -0.00003 0.00000 0.00005 0.00000 -0.00007 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00011 -0.00026 -0.00016 0.00005 0.00018 0.00006 0.00030 0.00001 -0.00031 -0.00018 0.00026 -0.00008 0.00005 -0.00008 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00031 0.00031 0.00006 -0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00009 -0.00007 0.00006 0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00176 -0.00172 -0.00159 0.00081 0.00108 0.00053 0.00024 0.00042 -0.00012 -0.00015 -0.00017 -0.00325 -0.00302 -0.00318 0.00164 0.00134 0.00390 0.00416 0.00275 0.00301 -0.00113 -0.00103 0.00005 0.00015 -0.00034 -0.00039 -0.00032 -0.00073 -0.00078 -0.00071 -0.00055 -0.00059 -0.00052 0.00193 0.00172 0.00207 0.00209 0.00187 0.00223 0.00202 0.00181 0.00216 0.00019 0.00013 0.00020 0.00030 0.00025 0.00031 0.00011 0.00005 0.00012 -0.00005 0.00003 -0.00008 0.00005 0.00013 0.00002 -0.00007 0.00001 -0.00010 0.00065 0.00043 0.00068 0.00079 0.00056 0.00081 0.00054 0.00032 0.00057 0.00006 0.00008 0.00011 0.00003 0.00005 0.00008 0.00009 0.00011 0.00014 0.00034 -0.00010 0.00024 -0.00020 0.00000 -0.00023 0.00041 0.00019 0.00007 -0.00016 -0.00037 -0.00061 -0.00019 -0.00003 0.00004 0.00021 0.00010 0.00000 0.00035 0.00025 -0.00009 -0.00025 0.00006 -0.00010 0.00013 0.00022 -0.00002 0.00008 -0.00154 -0.00150 -0.00152 -0.00139 -0.00135 -0.00137 3.58892 3.57258 2.80559 2.80463 2.38066 2.79401 2.42187 2.66784 2.67941 1.93297 2.92803 2.91635 2.91972 2.09438 2.09011 2.92456 2.09005 2.08916 2.89869 2.08943 2.08882 2.90674 2.09299 2.09438 2.09232 2.08456 2.08103 2.08061 2.84917 2.68063 2.68277 2.65971 2.06914 2.66614 2.07324 2.68505 2.68114 2.86760 2.07225 2.07212 2.09287 2.08591 2.08654 1.65579 1.97979 2.20672 2.22486 2.01577 2.04045 1.88509 1.91998 1.81438 1.87239 2.01878 1.95104 1.94384 1.87952 1.90110 1.92267 1.92771 1.88745 1.92419 1.91678 1.89770 1.92728 1.91593 1.88124 1.97044 1.91594 1.86152 1.92360 1.90092 1.88871 1.92119 1.93059 1.91927 1.90477 1.90886 1.87853 1.94189 1.90504 1.81417 1.92712 1.95868 1.91348 1.92334 1.88702 1.83043 1.93863 1.95766 1.92261 2.22650 1.90897 2.14770 2.16199 2.13214 1.98871 2.05053 2.16082 2.07143 2.10465 2.06255 2.11598 2.10191 2.11032 2.07001 2.05995 2.11082 2.11207 2.11393 2.08646 2.08279 2.11432 2.08503 2.08379 1.93410 1.94889 1.94604 1.87294 1.87049 1.88792 0.81908 -1.30272 2.92935 -0.26145 2.87605 1.04824 -0.99017 -3.08166 1.01377 -1.11723 3.12534 1.86817 -2.34598 -0.15554 -0.06047 3.08573 2.80062 -0.34484 -0.26844 2.86929 -0.13634 3.03289 2.93183 -0.18213 0.95777 -1.15204 3.08812 -1.08856 3.08481 1.04179 2.96415 0.85434 -1.18868 -1.24656 2.88293 0.84055 0.81677 -1.33693 2.90388 2.96633 0.81263 -1.22974 -0.95716 -3.08463 1.14400 1.12718 -1.00029 -3.05484 -3.07205 1.08366 -0.97089 0.95557 3.06197 -1.14865 3.07681 -1.09997 0.97260 -1.13460 0.97180 3.04437 -1.18461 0.90621 3.06630 0.96484 3.05566 -1.06743 3.03434 -1.15803 1.00207 -0.97632 1.14184 -3.00084 -3.09818 -0.98002 1.16049 1.13415 -3.03088 -0.89037 -0.36717 2.74331 2.74732 -0.42538 3.13314 -0.00475 0.02102 -3.11687 -3.12620 -0.03192 -0.01607 3.07821 -0.01246 3.13000 3.12532 -0.01541 0.00246 3.13342 -3.09290 0.03806 -0.00139 3.13933 -3.11522 0.02551 0.00636 -3.12461 3.12016 -0.01081 1.50263 -2.69360 -0.57936 -1.61036 0.47659 2.59083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000017 0.006097 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.799212e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 12 13 6 11 14 6 13 13 14 34 7 9 8 22 23 10 24 25 12 26 27 11 28 29 30 31 32 33 15 16 17 19 35 20 36 19 20 21 37 38 39 40 41 1.899 1.8909 1.4846 1.4841 1.2599 1.4786 1.2815 1.4117 1.4178 1.0229 1.5495 1.5433 1.545 1.1083 1.106 1.5476 1.106 1.1055 1.534 1.1057 1.1053 1.5382 1.1076 1.1083 1.1072 1.1031 1.1013 1.101 1.5078 1.4185 1.4196 1.4075 1.0949 1.4109 1.0971 1.4209 1.4188 1.5175 1.0966 1.0965 1.1075 1.1038 1.1041 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 6 6 13 13 14 2 2 2 4 4 7 6 6 6 8 8 22 7 7 7 10 10 24 6 6 6 12 12 26 8 8 8 11 11 28 2 2 2 10 10 30 1 1 1 9 9 32 1 1 4 3 3 5 14 14 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 39 39 40 1 2 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 11 11 11 12 12 12 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 13 11 13 14 34 34 4 7 9 7 9 9 8 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 5 5 5 15 15 16 17 17 19 35 35 20 36 36 20 21 21 18 37 37 18 38 38 39 40 41 40 41 41 94.8392 113.4259 126.4499 127.4742 115.4889 116.9119 107.9928 110.0047 103.9639 107.2741 115.6761 111.7924 111.3694 107.6843 108.9222 110.163 110.4522 108.1497 110.2423 109.8209 108.7312 110.4263 109.7768 107.7906 112.8918 109.7767 106.6568 110.2072 108.9115 108.2316 110.0737 110.6161 109.9661 109.1322 109.3697 107.6362 111.2637 109.1492 103.9455 110.4142 112.2249 109.6333 110.1933 108.133 104.885 111.0728 112.1557 110.1541 127.5519 109.3753 123.0723 123.883 122.1478 113.9498 117.484 123.81 118.6834 120.5889 118.1758 121.2349 120.4311 120.9301 118.5853 118.023 120.9438 121.014 121.1212 119.5432 119.3355 121.1428 119.4581 119.3964 110.8125 111.6614 111.4992 107.3121 107.1743 108.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 12 12 11 11 11 6 6 6 13 13 13 6 6 14 14 34 34 13 13 34 34 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 7 7 7 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 12 12 12 13 13 6 6 6 11 11 11 6 6 6 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 9 32 33 4 5 4 7 9 10 30 31 2 7 9 1 5 1 4 1 4 3 15 3 15 8 22 23 8 22 23 8 22 23 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 11 28 29 11 28 29 11 28 29 1 32 33 1 32 33 1 32 33 2 30 31 2 30 31 2 30 31 16 17 16 17 19 35 19 35 20 36 20 36 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 39 40 41 39 40 47.0306 -74.5415 167.9302 -15.0263 164.7237 60.0297 -56.746 -176.59 58.0917 -64.0043 179.0782 107.2248 -134.2415 -8.7295 -3.5588 176.7227 160.2401 -19.9964 -15.5376 164.2259 -7.747 173.8307 167.9788 -10.4436 54.8957 -65.985 176.9546 -62.3284 176.7909 59.7305 169.8647 48.984 -68.0764 -71.5332 165.0812 48.0415 46.6778 -76.7078 166.2525 169.8425 46.4569 -70.5829 -54.8522 -176.744 65.5352 64.5653 -57.3265 -175.0474 -176.0217 62.0864 -55.6344 54.7526 175.436 -65.8083 176.2854 -63.0312 55.7244 -65.004 55.6794 174.435 -67.9107 51.8971 175.6476 55.2361 175.044 -61.2056 173.8237 -66.3684 57.382 -55.9425 65.4176 -171.9422 -177.5142 -56.1541 66.4861 64.977 -173.6629 -51.0228 -21.0569 157.1856 157.3962 -24.3613 179.5162 -0.259 1.1807 -178.5945 -179.1223 -1.8193 -0.8995 176.4034 -0.7032 179.3371 179.065 -0.8946 0.1353 179.5317 -177.2301 2.1664 -0.075 179.8847 -178.4923 1.4674 0.3572 -179.0397 178.7733 -0.6235 86.1825 -154.2461 -33.1081 -92.1873 27.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.798047 0.000000 4.687497 4.796021 0.000000 2.763708 2.359889 2.870392 0.000000 2.639551 4.429603 2.327842 2.392223 0.000000 3.215443 1.439816 4.243277 1.476337 3.779891 0.000000 4.573572 2.470238 4.637075 2.445339 4.767048 1.543236 0.000000 5.587909 2.882748 4.393175 3.010940 5.197120 2.537575 1.533934 0.000000 2.739173 2.333628 5.396534 2.544470 4.323106 1.551180 2.564822 3.905039 0.000000 5.933024 2.454913 5.034685 3.576913 5.738028 2.925343 2.519449 1.533322 4.246871 0.000000 4.919618 1.450368 4.591188 2.931970 4.875335 2.450689 2.915846 2.502381 3.704551 1.528541 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8.346279 6.397043 4.902478 4.619875 4.108536 2.181224 3.441111 2.714734 1.103815 12.458126 11.127487 11.995789 10.267234 11.331195 12.306345 11.811625 12.846957 10.024519 11.671272 10.683009 11.351638 6.440748 5.583192 4.792544 3.770441 2.503639 1.781148 0.000000 9.481770 11.468601 6.976412 9.342359 7.212893 10.815303 11.310309 11.095746 11.525354 11.754519 11.255653 11.170515 8.621261 6.370796 4.899599 4.118893 4.606679 2.179444 2.734985 3.421095 1.104132 12.408020 10.949539 11.678601 10.035662 11.494557 12.589456 11.717204 12.835619 10.221292 11.962594 11.272388 11.899853 6.895875 4.842165 5.545998 2.540514 3.743240 1.779826 1.788212 0.000000 0.5519439 0.1305420 0.1142924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12152 LenP2D= 37657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1278.00624712703 -1277.64149834870 0.364748778330 -1278.28653761646 -0.645039267759 -1278.42480078625 -0.138263169787 -1278.45888317462 -0.034082388373 -1278.47464796989 -0.015764795269 -1278.47547480583 -0.000826835939 -1278.47555234931 -0.000077543477 -1278.47556884150 -0.000016492192 -1278.47585043253 -0.000281591033 -1278.47584814983 0.000002282701 -1278.47585125879 -0.000003108961 -1278.47585121294 0.000000045849 -1278.47585131986 -0.000000106916 -1278.47585132614 -0.000000006279 -1278.47585132650 -0.000000000369 -1278.47585132649 0.000000000014 -1278.47585132650 -0.000000000011 -1278.47585133 18 1.273943690859e+03 -6.570740930355e+03 2.232124674195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00376334e-01 -6.53510363e-01 2.00373925e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024992253 -0.030992709 0.005456947 0.012016251 -0.013564240 -0.005977168 0.031428281 0.068504367 -0.005850594 -0.001066743 0.020936173 -0.001387754 0.000430431 0.005597272 -0.002061211 -0.002554959 -0.010290070 0.015935973 -0.001161316 0.000838937 0.005967656 -0.007316943 0.007736774 0.002295737 0.012175180 0.007970471 0.009420435 0.002301038 0.006127110 -0.005040792 0.001266893 0.001069439 -0.010570114 0.019236401 -0.006411344 -0.011492846 0.000908775 -0.001657847 0.001960400 -0.022656906 -0.068117455 0.007907412 0.007979708 0.002232295 0.001773795 0.002824138 0.007485417 0.006294679 0.006328218 -0.005844926 -0.005397943 -0.005744266 -0.002868645 -0.000000040 -0.001780892 0.001793036 0.002784130 -0.002972991 -0.001641614 -0.002587042 -0.013365803 -0.000990751 -0.000904589 0.001353351 -0.001831567 -0.001713449 -0.001064583 -0.002195554 -0.001025780 0.001356323 0.000526740 0.000886121 0.003152601 -0.002493739 -0.000450583 -0.002638151 -0.000746498 -0.001031534 -0.003965003 0.002238605 -0.002451028 -0.001523825 0.000412245 -0.001457922 0.000928621 -0.002107004 0.000279613 -0.000755843 0.004487298 -0.001995241 -0.001913019 0.006282720 -0.003385086 -0.001198302 0.001696700 0.006245529 -0.003125902 0.002324061 0.001001234 0.001567485 0.004055046 -0.001404459 0.001869446 0.001329435 0.001460834 0.002513828 -0.001442254 -0.002375397 -0.003560894 0.001342236 0.003323572 -0.002825301 -0.002604739 -0.003390213 -0.002649890 0.002790984 -0.002113549 0.000008802 -0.003074619 -0.002663375 -0.000811988 0.001098212 0.003733643 0.068504367 0.011348317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1278.49525424864 -1278.49535380860 -0.000099559966 -1278.49535368192 0.000000126684 -1278.49531800079 0.000035681127 -1278.49531744295 0.000000557841 -1278.49531835060 -0.000000907647 -1278.49531849138 -0.000000140784 -1278.49531858008 -0.000000088698 -1278.49531858173 -0.000000001650 -1278.49531858218 -0.000000000454 -1278.49531858222 -0.000000000034 -1278.49531858224 -0.000000000021 -1278.49531858 12 1.273051008339e+03 -6.535972006620e+03 2.215283582385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 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 -88.089183 -18.751982 -18.743291 -14.047892 -13.987556 -10.014220 -10.002812 -9.983574 -9.931630 -9.931081 -9.927890 -9.925000 -9.924779 -9.917540 -9.915695 -9.914688 -9.904055 -9.902700 -9.886615 -9.883415 -9.878498 -7.690440 -5.712926 -5.709190 -5.700159 -0.957559 -0.929022 -0.884285 -0.824276 -0.792126 -0.733701 -0.722801 -0.711696 -0.698628 -0.687392 -0.650912 -0.636526 -0.600013 -0.581158 -0.564559 -0.562089 -0.550988 -0.529747 -0.515580 -0.493313 -0.475691 -0.445528 -0.432054 -0.426463 -0.422286 -0.405446 -0.398221 -0.394652 -0.393258 -0.388834 -0.384415 -0.383531 -0.380435 -0.368955 -0.358894 -0.358705 -0.346757 -0.337649 -0.331609 -0.323660 -0.321391 -0.315912 -0.309769 -0.309007 -0.306980 -0.291770 -0.278711 -0.274900 -0.256312 -0.239685 -0.233091 -0.226444 -0.218308 -0.206473 -0.200437 -0.187395 -0.084484 -0.051118 -0.031283 -0.013374 0.014513 0.020370 0.062984 0.075395 0.086472 0.093995 0.095983 0.104175 0.106246 0.109500 0.123332 0.127578 0.130966 0.137226 0.140695 0.142150 0.146520 0.149720 0.156341 0.158529 0.160980 0.163448 0.171353 0.177710 0.180044 0.188079 0.192927 0.196035 0.200585 0.203582 0.211581 0.217341 0.219134 0.229047 0.235546 0.238266 0.239419 0.243747 0.246991 0.253539 0.265095 0.267602 0.275726 0.284609 0.292725 0.294995 0.307303 0.310664 0.317713 0.323760 0.325490 0.329913 0.338293 0.341373 0.352312 0.355013 0.360780 0.366183 0.368930 0.375245 0.379587 0.385554 0.392043 0.399232 0.406034 0.410677 0.413743 0.419722 0.423410 0.426798 0.433360 0.444679 0.456601 0.458809 0.465553 0.473933 0.477529 0.488680 0.498432 0.507978 0.519845 0.534996 0.545443 0.565619 0.567503 0.582616 0.586631 0.610727 0.616345 0.619965 0.639483 0.659487 0.665961 0.690957 0.702509 0.702950 0.727510 0.730270 0.751497 0.766883 0.801347 0.834269 0.837969 0.844636 0.862862 0.876303 0.888510 0.903510 0.908378 0.916958 0.929830 0.941249 0.954956 0.961209 0.979299 0.983544 0.997375 1.016028 1.034136 1.035187 1.038570 1.058280 1.076208 1.079862 1.096189 1.110715 1.126120 1.134227 1.143226 1.151236 1.156420 1.179775 1.183568 1.198602 1.203072 1.205388 1.235762 1.244031 1.270390 1.338853 1.358521 1.398252 1.400823 1.454689 1.455694 1.542433 1.705505 1.818974 5.128824 5.148114 5.223317 7.435239 22.289321 22.423140 22.468307 22.490985 22.550912 22.562546 22.564228 22.596262 22.606631 22.627900 22.654063 22.658408 22.674448 22.686467 22.699027 22.773130 31.473976 31.585919 41.555955 41.593052 191.687967 121.096050 29.117099 29.117036 22.044387 22.043696 15.957289 15.957961 15.961420 15.956667 15.957061 15.953760 15.954691 15.958920 15.954810 15.954303 15.954773 15.955665 15.955994 15.956389 15.957773 15.957809 18.392400 17.453543 17.459561 17.472219 2.448735 2.312841 2.156584 2.073299 1.514027 1.646785 1.623851 1.533080 1.662870 1.616437 1.562768 1.711052 1.708984 1.654641 1.502415 1.483450 1.598336 1.599833 1.441526 1.336777 1.473575 1.262541 1.306961 1.294163 1.370729 1.319336 1.354080 1.366713 1.238854 1.214275 1.181221 1.011784 1.200134 1.247321 2.018943 1.458505 1.404552 1.309104 1.255894 1.248090 1.546072 1.286898 1.528484 1.415830 1.409300 1.689651 1.208344 1.453653 1.836658 1.153892 1.679082 1.660707 2.081071 1.894839 2.239769 2.214912 1.787026 1.365030 1.823159 1.982703 2.163698 2.338493 1.548485 1.906706 1.382459 1.163075 1.536315 1.153816 1.230029 1.339890 1.163355 1.166617 1.151255 1.435527 1.606525 1.433905 1.313753 1.293684 1.552197 1.272238 1.395435 1.323068 1.255585 1.293165 1.113626 1.457614 1.320514 1.239933 1.485294 1.477385 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22732 0.97819 1.00766 1.07844 0.84109 1.79327 1.79328 1.80841 0.21181 0.21188 0.20992 0.63160 0.63011 0.81960 0.46890 0.50811 0.90785 1.13242 0.85930 0.94382 0.93358 1.26838 1.11893 1.01359 0.44188 0.33967 0.22859 1.13254 0.85914 0.97743 0.85815 1.27832 1.08862 1.00376 0.39791 0.26272 0.35421 1.15962 0.83039 0.87248 0.72015 0.94853 1.08832 0.92631 -0.06112 0.17781 0.29243 1.15918 0.83108 0.82543 0.74143 0.96087 0.99064 1.16315 0.13011 0.13665 0.47732 1.17455 0.81391 0.75106 0.48856 0.77642 0.93195 0.76275 -0.01039 0.01331 -0.00453 1.17429 0.81417 0.72596 0.62307 0.91230 0.85796 0.89491 0.19917 0.06255 0.17595 1.17427 0.81425 0.72092 0.64026 0.93412 0.87192 0.85780 0.18214 0.14124 0.08398 1.17425 0.81416 0.72268 0.63205 0.91036 0.85480 0.91438 0.19449 0.02666 0.18743 1.17429 0.81427 0.72571 0.60585 0.90643 0.88432 0.87207 0.17881 0.11380 0.09679 1.17442 0.81414 0.74567 0.62245 0.95701 0.75000 0.87201 0.19265 0.06450 0.13429 1.17435 0.81416 0.71758 0.79739 0.76408 0.92024 0.94928 0.11829 0.18660 0.26252 1.17452 0.81424 0.77157 0.47723 0.85455 0.86923 0.79555 0.00760 0.19925 0.21225 1.17455 0.81399 0.79084 0.25745 0.90541 0.82913 0.74663 0.09788 0.07930 0.16673 1.17435 0.81392 0.75149 0.47684 0.88897 0.88267 0.83660 -0.06936 -0.07352 0.06354 1.17440 0.81400 0.75528 0.56162 0.92331 0.87464 0.80666 0.05095 0.17118 0.21485 1.17439 0.81401 0.75083 0.55828 0.92659 0.86504 0.81942 0.10783 0.16111 0.17144 1.17446 0.81404 0.76210 0.38677 0.90319 0.85935 0.79698 -0.12066 -0.08674 0.06355 1.17439 0.81404 0.75168 0.55655 0.92477 0.87189 0.81611 0.10940 0.16415 0.19209 1.17439 0.81405 0.75144 0.55033 0.91319 0.87627 0.82244 0.08868 0.18453 0.22429 1.17419 0.81433 0.72354 0.73157 0.87070 0.93358 0.92917 0.14564 0.24512 0.23575 0.51239 0.29050 0.51226 0.27262 0.51558 0.27572 0.50895 0.23328 0.50977 0.25406 0.50811 0.25156 0.51194 0.29079 0.51291 0.28859 0.51216 0.27060 0.51759 0.27639 0.50663 0.19168 0.51112 0.22229 0.49190 0.17885 0.51029 0.21833 0.51646 0.25859 0.51536 0.24887 0.51569 0.24942 0.50572 0.25311 0.50993 0.26253 0.50923 0.26141 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 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.131477 -0.280165 -0.212794 0.045090 -0.415855 0.302423 -0.440322 -0.420904 -0.431261 -0.372346 -0.327137 -0.704476 -0.175996 0.138095 0.254509 -0.346881 -0.348943 0.446962 -0.375075 -0.399612 -0.803591 0.197112 0.215111 0.208699 0.257779 0.236165 0.240326 0.197269 0.198508 0.217242 0.206030 0.301687 0.266591 0.329246 0.271376 0.224945 0.235765 0.234886 0.241169 0.227533 0.229362 0.00000 -8.82931044e-01 -5.95062958e-01 -2.23357304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2442 -1.5125 -0.5677 2.7652 -101.7255 -129.6365 -131.7605 0.2784 5.5421 0.9161 19.3153 -8.5957 -10.7197 0.2784 5.5421 0.9161 -172.6731 58.0489 -46.3809 -4.4825 24.5435 -4.6848 -10.0942 27.1515 -20.2767 -23.9906 -9004.6108 -2083.9140 -671.8498 -9.2338 84.3021 52.5739 114.0605 -97.4973 103.2805 -1867.0794 -1771.1599 -461.1580 66.0841 -29.5626 47.2088 0 -1278.4953186 4.449E-9 3.585E-5 14.3604747,-6.3906659,-7.9698087,0.2069928,4.1204315,0.68107 C01 [X(C16H20N2O2S1)] -0.882931 -0.595063 -0.2233573 @ -0.000045657 0.000120403 -0.000045394 0.000023725 -0.000007752 -0.000027564 0.000006556 -0.000104406 -0.000006840 0.000012689 0.000087251 0.000041637 0.000012428 0.000002298 0.000002538 -0.000070927 0.000028486 -0.000002019 0.000005780 -0.000025043 -0.000003987 0.000012386 0.000000638 -0.000000790 -0.000003107 -0.000033254 -0.000038730 -0.000022915 -0.000001622 0.000009138 0.000006297 0.000017366 -0.000002746 0.000059664 0.000009216 0.000006764 0.000014759 -0.000241352 0.000010750 -0.000041777 0.000148265 -0.000005252 0.000052146 -0.000075114 0.000023467 -0.000038209 0.000042698 -0.000012250 -0.000026625 -0.000010393 -0.000011797 -0.000010458 -0.000014649 -0.000002135 0.000018687 0.000007058 0.000015274 0.000015999 -0.000005511 0.000017139 0.000018577 -0.000000611 -0.000001685 -0.000004035 -0.000000326 0.000011959 -0.000000244 -0.000008629 0.000010592 -0.000000812 0.000003668 0.000011814 0.000006032 -0.000000504 0.000012758 0.000011779 -0.000005080 -0.000005055 0.000001714 0.000011490 0.000004017 0.000001356 0.000009495 0.000014777 0.000007777 0.000007353 0.000004982 0.000001724 0.000014733 0.000000784 -0.000000233 0.000017560 0.000003793 -0.000009797 -0.000000475 -0.000009121 -0.000007733 -0.000012632 -0.000028526 -0.000007968 -0.000007834 -0.000009462 0.000007158 -0.000005695 0.000013043 0.000018498 0.000020900 -0.000006912 -0.000002681 -0.000002920 0.000007191 -0.000008245 0.000007851 -0.000009551 -0.000010625 0.000018348 0.000009053 0.000001809 -0.000001292 -0.000015888 -0.000005493 -0.000009984 0.000014235 284.24839999999983 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000218949 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23352.inp" -scrdir="/scratch/" chk=000218949-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 000218949 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (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| 0.000636 0.000101 0.102174 0.026940 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.636426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.1421179863 258 596 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121581 0.000000 4.736194 5.083264 0.000000 2.858639 2.397133 2.933810 0.000000 2.709211 4.553648 2.364098 2.368512 0.000000 3.327947 1.484593 4.252716 1.478558 3.769655 0.000000 4.597252 2.485727 4.406777 2.438782 4.667269 1.549490 0.000000 5.630238 2.928135 4.157626 2.947375 5.023509 2.555920 1.545038 0.000000 2.823205 2.385676 5.338326 2.558351 4.339679 1.543272 2.560881 3.923552 0.000000 6.119484 2.494921 5.046538 3.511789 5.643185 2.962226 2.537120 1.547641 4.316857 0.000000 5.194814 1.484130 4.878349 2.885561 4.891192 2.481649 2.929916 2.528936 3.762619 1.538223 0.000000 1.899005 3.004013 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9.099313 9.091885 8.701464 8.947223 6.241388 3.809275 2.454588 1.407463 2.816419 1.420862 0.000000 6.469285 8.475455 4.861525 6.525474 4.317983 7.981058 8.778857 8.720100 8.615171 9.179504 8.398969 8.072069 5.694786 3.864908 2.456619 2.815295 1.410893 1.418789 2.434348 0.000000 8.897315 10.814935 6.601010 8.787621 6.641308 10.265108 10.870339 10.655020 10.980882 11.200034 10.593473 10.544891 8.049093 5.886871 4.381052 3.854559 3.857044 1.517485 2.557140 2.556241 0.000000 5.197790 2.755629 5.514102 3.389974 5.661548 2.161614 1.108298 2.189963 2.688775 2.820864 3.341140 4.180606 4.452493 6.082025 7.588867 8.350151 8.449496 10.448494 9.750080 9.837843 11.963621 0.000000 4.536881 3.434085 4.146039 2.666122 4.529897 2.176172 1.106029 2.191957 2.860827 3.502957 3.925007 4.200085 3.550987 4.777548 6.263856 6.899095 7.261865 9.093059 8.302454 8.608604 10.600624 1.793127 0.000000 6.565226 3.925676 4.784114 3.955515 5.929741 3.512290 2.183855 1.105999 4.727619 2.193900 3.494239 6.044482 5.165082 5.759545 7.153719 7.576013 8.246347 9.855164 8.944069 9.518583 11.314426 2.509142 2.543046 0.000000 5.436796 3.339960 3.141428 2.625065 4.324836 2.828701 2.169421 1.105536 4.290423 2.185232 2.810749 5.293594 3.771214 4.065622 5.438074 5.949241 6.493093 8.145078 7.312865 7.761865 9.611354 3.091409 2.484639 1.786791 0.000000 2.959129 3.351657 5.367375 2.960427 4.487769 2.181483 2.702441 4.203098 1.105660 4.920509 4.608839 2.178840 3.190445 5.406542 6.790323 7.766457 7.392781 9.552409 9.080408 8.767998 11.041321 2.823381 2.570668 4.846764 4.525386 0.000000 3.803519 2.465370 6.277136 3.448506 5.390915 2.140414 2.847682 4.172249 1.105338 4.332467 3.872491 2.161950 3.979729 6.343988 7.749914 8.821904 8.241454 10.534459 10.139685 9.643779 12.026493 2.541556 3.345470 4.874678 4.773813 1.791358 0.000000 6.965424 3.442471 5.245062 4.245851 6.140719 3.957274 3.504797 2.197493 5.375967 1.107561 2.170156 6.310216 5.467563 6.006721 7.239077 7.822162 8.069260 9.769017 9.076162 9.289521 11.165743 3.846462 4.356197 2.563888 2.506926 5.968802 5.430781 0.000000 6.655814 2.784975 6.063006 4.274621 6.535546 3.382896 2.829074 2.189714 4.474320 1.108281 2.173763 5.588959 5.526070 6.723047 8.109980 8.838145 8.897359 10.823013 10.167846 10.220349 12.281775 2.661434 3.847749 2.507778 3.100831 5.079878 4.215517 1.788510 0.000000 4.964180 2.122882 4.089662 2.557923 4.165757 2.764469 3.352820 2.822211 4.140551 2.186362 1.107213 4.553036 3.520980 4.369931 5.557571 6.483539 6.101574 8.120467 7.699635 7.382207 9.540370 4.033903 4.162532 3.840827 2.652708 4.925755 4.505103 2.488876 3.095130 0.000000 5.866784 2.051481 5.854597 3.854024 5.724816 3.375606 3.901536 3.504091 4.433684 2.206032 1.103101 4.885426 4.835034 6.117938 7.313411 8.283401 7.747113 9.841183 9.484366 9.021533 11.237926 4.115885 4.945784 4.360058 3.851171 5.386427 4.356985 2.580761 2.487827 1.806519 0.000000 2.474007 2.654751 5.890148 3.149471 4.258331 2.770657 4.264917 5.224754 2.186490 5.124543 3.947307 1.101259 3.059462 5.492877 6.626891 7.927322 6.708610 9.152555 9.077017 8.040774 10.562062 4.519154 4.757420 6.226761 5.395314 3.098696 2.554182 6.036146 5.393715 4.105077 4.246608 0.000000 2.427475 3.935368 6.663222 4.046888 4.950760 3.528799 4.752261 6.055138 2.199835 6.272249 5.372701 1.101013 3.753062 6.254939 7.386038 8.628367 7.511893 9.887130 9.778484 8.816015 11.287479 4.832842 4.942806 6.913691 6.301101 2.555650 2.511596 7.290754 6.414085 5.617507 5.791022 1.805693 0.000000 2.647168 5.245808 3.234884 3.228474 1.022875 4.529049 5.554630 6.006471 4.855194 6.562991 5.687680 4.284427 2.069324 2.090258 2.544184 3.881388 2.542820 4.861761 4.843644 3.862058 6.279806 6.496163 5.402675 6.928974 5.339776 4.989465 5.910839 7.075425 7.426659 4.962543 6.433324 4.456998 5.026136 0.000000 6.569725 7.589003 2.533600 5.392963 4.002514 6.754260 6.852264 6.521948 7.712637 7.426732 7.305516 7.890454 5.118564 2.657582 2.162810 1.094932 3.425515 3.460537 2.185880 3.910003 4.741229 7.947339 6.429444 6.961905 5.455015 7.609965 8.710062 7.438380 8.469927 6.414281 8.216331 8.130241 8.784750 4.392212 0.000000 4.532212 6.571470 4.043685 4.792909 2.662196 6.169603 7.190110 7.312505 6.697395 7.647885 6.676694 6.025944 3.871303 2.839915 2.195480 3.445412 1.097120 3.444757 3.912432 2.162301 4.717316 8.180736 7.155580 8.242462 6.500706 6.977301 7.687672 7.919733 8.614464 5.740236 7.256167 5.918199 6.778327 2.084218 4.342607 0.000000 8.365657 9.800942 4.922643 7.634730 5.834201 9.067209 9.312233 8.964114 9.948220 9.740510 9.480645 9.891935 7.154768 4.670984 3.443825 2.169222 3.912996 2.179006 1.096593 3.430178 2.760254 10.414470 8.912258 9.425993 7.879857 9.873140 10.981596 9.659250 10.816824 8.491254 10.287265 10.058884 10.728454 5.860305 2.516052 5.008965 0.000000 6.847204 9.003014 5.819505 7.190201 4.979139 8.605888 9.529377 9.523573 9.147125 9.880248 8.975156 8.443842 6.289090 4.750480 3.445547 3.911718 2.171322 2.177747 3.430809 1.096521 2.760591 10.558509 9.415093 10.376945 8.607447 9.357184 10.153105 10.007497 10.899231 7.966337 9.509305 8.338669 9.122249 4.372924 5.006317 2.475363 4.340341 0.000000 9.523015 11.101000 6.979850 9.195721 7.171538 10.667965 11.258639 10.909998 11.487642 11.346869 10.746107 11.075930 8.555147 6.348661 4.874915 4.327436 4.361876 2.173375 3.060518 3.102672 1.107488 12.355645 11.067718 11.561765 9.852588 11.625901 12.499901 11.212524 12.443128 9.662429 11.325143 11.004004 11.871613 6.883412 5.160585 5.176391 3.152535 3.222397 0.000000 8.985666 11.187170 7.252274 9.195832 6.952494 10.659078 11.384031 11.275604 11.257815 11.783866 11.064949 10.681473 8.346279 6.397043 4.902477 4.619874 4.108536 2.181224 3.441111 2.714734 1.103815 12.458126 11.127486 11.995789 10.267234 11.331194 12.306346 11.811625 12.846957 10.024519 11.671272 10.683008 11.351638 6.440747 5.583191 4.792543 3.770440 2.503639 1.781148 0.000000 9.481770 11.468602 6.976412 9.342359 7.212894 10.815304 11.310309 11.095746 11.525354 11.754519 11.255653 11.170515 8.621261 6.370797 4.899599 4.118893 4.606680 2.179444 2.734986 3.421095 1.104132 12.408021 10.949539 11.678601 10.035663 11.494557 12.589456 11.717205 12.835620 10.221293 11.962595 11.272388 11.899853 6.895874 4.842165 5.545998 2.540515 3.743240 1.779827 1.788212 0.000000 C16H20N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:21,8,10,19,20,16,17,7,9,11,12,18,15,14,13,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:41SOO1N2NCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s6;s7;s6;s8;s2s10;s1s9;s1s4s5;s3s5;s14;s15;s15;;s16s18;s17s18;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519439 0.1305420 0.1142924 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12152 LenP2D= 37657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1278.03236759155 -1277.52658460354 0.505782988011 -1278.27055378482 -0.743969181278 -1278.41231138942 -0.141757604606 -1278.48251976038 -0.070208370954 -1278.49388050240 -0.011360742018 -1278.49489260698 -0.001012104580 -1278.49514744837 -0.000254841392 -1278.49518208616 -0.000034637790 -1278.49518581457 -0.000003728415 -1278.49524620451 -0.000060389941 -1278.49524544966 0.000000754854 -1278.49524661074 -0.000001161085 -1278.49524674491 -0.000000134169 -1278.49524685103 -0.000000106115 -1278.49524685454 -0.000000003514 -1278.49524685482 -0.000000000277 -1278.49524685489 -0.000000000069 -1278.49524685492 -0.000000000033 -1278.49524685 19 1.273051506671e+03 -6.535972985843e+03 2.215284114330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863202. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.87D+02 1.27D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.44D+02 1.82D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.86D-01 1.05D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.05D-04 1.42D-03. 82 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.34D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.40D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.09D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.571 3.721 205.315 -3.834 16.164 145.465 477.935 -11.326 410.383 -4.279 57.713 260.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3633.100S 2017-11-28T16:24:47.000+01:00 -88.08918 -18.75198 -18.74328 -14.04790 -13.98753 -10.01421 -10.00280 -9.98357 -9.93162 -9.93109 -9.92788 -9.92499 -9.92477 -9.91753 -9.91568 -9.91468 -9.90406 -9.90270 -9.88662 -9.88340 -9.87850 -7.69043 -5.71292 -5.70918 -5.70015 -0.95756 -0.92902 -0.88428 -0.82427 -0.79211 -0.73370 -0.72280 -0.71169 -0.69862 -0.68739 -0.65091 -0.63652 -0.60001 -0.58116 -0.56456 -0.56208 -0.55099 -0.52974 -0.51558 -0.49331 -0.47568 -0.44553 -0.43205 -0.42646 -0.42228 -0.40544 -0.39822 -0.39465 -0.39326 -0.38883 -0.38442 -0.38353 -0.38043 -0.36896 -0.35889 -0.35870 -0.34675 -0.33764 -0.33161 -0.32366 -0.32139 -0.31591 -0.30976 -0.30900 -0.30698 -0.29177 -0.27871 -0.27490 -0.25631 -0.23969 -0.23309 -0.22644 -0.21830 -0.20647 -0.20044 -0.18739 -0.08448 -0.05112 -0.03127 -0.01337 0.01452 0.02037 0.06299 0.07539 0.08649 0.09400 0.09599 0.10418 0.10625 0.10950 0.12334 0.12758 0.13097 0.13724 0.14070 0.14216 0.14652 0.14973 0.15634 0.15853 0.16099 0.16346 0.17136 0.17771 0.18005 0.18809 0.19293 0.19604 0.20059 0.20360 0.21158 0.21734 0.21914 0.22905 0.23555 0.23828 0.23942 0.24376 0.24701 0.25353 0.26510 0.26762 0.27575 0.28463 0.29274 0.29504 0.30730 0.31066 0.31775 0.32376 0.32552 0.32992 0.33831 0.34139 0.35230 0.35503 0.36080 0.36620 0.36898 0.37526 0.37972 0.38556 0.39203 0.39926 0.40606 0.41069 0.41382 0.41973 0.42343 0.42683 0.43338 0.44469 0.45665 0.45884 0.46555 0.47393 0.47755 0.48869 0.49844 0.50799 0.51985 0.53503 0.54547 0.56561 0.56752 0.58264 0.58666 0.61074 0.61635 0.61998 0.63950 0.65948 0.66597 0.69098 0.70252 0.70294 0.72755 0.73032 0.75152 0.76689 0.80137 0.83427 0.83801 0.84465 0.86287 0.87632 0.88852 0.90351 0.90840 0.91699 0.92984 0.94131 0.95497 0.96121 0.97930 0.98355 0.99736 1.01604 1.03416 1.03520 1.03858 1.05828 1.07621 1.07987 1.09621 1.11073 1.12613 1.13423 1.14323 1.15124 1.15642 1.17977 1.18357 1.19861 1.20308 1.20538 1.23577 1.24405 1.27039 1.33886 1.35854 1.39826 1.40083 1.45468 1.45572 1.54248 1.70553 1.81899 5.12884 5.14812 5.22333 7.43525 22.28933 22.42315 22.46831 22.49099 22.55091 22.56255 22.56423 22.59626 22.60663 22.62791 22.65407 22.65841 22.67445 22.68646 22.69903 22.77314 31.47397 31.58594 41.55597 41.59305 191.68797 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 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.131454 -0.280220 -0.212899 0.044938 -0.415918 0.302639 -0.440572 -0.420736 -0.431229 -0.372295 -0.327069 -0.704639 -0.175900 0.138293 0.254657 -0.346884 -0.349132 0.446981 -0.375110 -0.399523 -0.803527 0.197186 0.215156 0.208666 0.257733 0.236147 0.240320 0.197248 0.198466 0.217202 0.206031 0.301710 0.266638 0.329257 0.271358 0.224986 0.235755 0.234829 0.241149 0.227512 0.229341 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 S O O N N C C C C C C C C C C C C C C C C 0.131454 -0.280220 -0.212899 0.044938 -0.086661 0.302639 -0.028230 0.045663 0.045238 0.023419 0.096165 -0.136291 -0.175900 0.138293 0.254657 -0.075526 -0.124145 0.446981 -0.139355 -0.164694 -0.105525 0.00000 -8.72924663e-01 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