Gaussian 09 GINC-KIMIK2064 CBGUSER 000100746 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27984.inp" -scrdir="/scratch/" chk=000100746.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 16 3 16 24 4 5 23 6 8 7 9 7 10 11 12 25 13 26 14 27 15 28 14 29 15 30 31 32 17 18 19 20 33 21 34 22 35 22 36 37 1.2283 1.4368 1.3903 1.0149 1.5189 1.5189 1.0965 1.4135 1.3855 1.4135 1.3855 1.4472 1.3854 1.3853 1.3959 1.0846 1.396 1.0841 1.398 1.0849 1.3981 1.085 1.405 1.0868 1.4049 1.0869 1.087 1.087 1.4855 1.3795 1.3793 1.3948 1.0859 1.3949 1.085 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 24 24 4 5 23 5 23 23 6 8 8 7 9 9 7 10 10 6 11 11 12 25 25 13 26 26 14 27 27 15 28 28 14 29 29 15 30 30 12 31 31 13 32 32 2 17 17 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 122.7067 116.8661 120.074 112.4011 112.2205 111.0057 101.7043 109.7483 109.3747 110.3949 128.3272 121.273 110.4019 128.3199 121.273 108.7541 120.5915 130.6538 108.7448 120.5967 130.658 118.1108 121.2675 120.6216 118.1054 121.5413 120.3532 118.3177 121.625 120.0572 118.3174 121.6277 120.0548 120.7842 119.7107 119.5051 120.7911 119.7027 119.5061 120.9209 119.6214 119.4576 120.9148 119.6259 119.4592 124.6032 119.2434 116.1434 118.8851 118.8611 122.2537 118.8773 122.031 119.0909 118.874 123.3696 117.7216 119.997 120.0192 119.9838 119.9956 120.0307 119.972 120.0023 120.0013 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 24 24 24 3 3 24 24 2 2 5 5 23 23 2 2 4 4 23 23 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 1 1 2 2 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 5 23 4 5 23 1 17 1 17 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 25 12 25 6 11 6 11 13 26 13 26 5 11 5 11 14 27 14 27 15 28 15 28 14 29 14 29 15 30 15 30 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 32 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 -153.0081 93.0754 -29.6578 33.82 -80.0965 157.1703 -0.0111 -178.8481 172.9492 -5.8878 -120.2318 60.579 -0.0254 -179.2145 115.7176 -63.4716 120.3746 -60.4564 0.0412 179.2102 -115.9753 63.1937 0.0016 -179.7487 179.2574 -0.4929 179.5966 -0.4641 0.4858 -179.5749 -0.0428 179.7044 -179.28 0.4672 -179.56 0.313 -0.4713 179.4017 0.0255 -179.6877 179.7422 0.029 0.1799 -179.9492 -179.5085 0.3625 -0.1676 179.9615 179.5169 -0.354 -0.1873 179.868 179.873 -0.0717 0.1964 -179.9079 -179.6782 0.2175 0.1154 179.9732 -179.7576 0.1001 -0.1043 -179.9624 179.7688 -0.0894 -0.1134 -179.9714 179.8314 -0.0266 0.0911 179.9495 -179.8048 0.0535 -25.9235 154.0947 152.9794 -27.0024 -179.9842 -0.3197 -0.003 179.6615 179.9908 -2.2049 0.0096 177.8139 0.0012 179.9427 -179.6733 0.2682 -0.0145 179.5107 -177.943 1.5821 -0.0063 -179.8984 -179.9478 0.16 0.0129 179.9051 -179.5125 0.3797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11513 LenP2D= 37037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00298 0.00847 0.00931 0.01310 0.01530 0.01739 0.01778 0.01841 0.01968 0.01981 0.02063 0.02064 0.02093 0.02096 0.02104 0.02106 0.02151 0.02158 0.02160 0.02168 0.02195 0.02201 0.02204 0.02208 0.02216 0.02220 0.02234 0.02265 0.02291 0.02368 0.04687 0.05057 0.05728 0.07277 0.13267 0.14737 0.15846 0.15878 0.15988 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16014 0.16051 0.16298 0.21955 0.21988 0.21999 0.22017 0.22138 0.22566 0.22672 0.22958 0.23558 0.24127 0.24404 0.24681 0.24925 0.26067 0.28152 0.29679 0.30183 0.34141 0.35165 0.35167 0.35179 0.35197 0.35238 0.35260 0.35275 0.35304 0.35333 0.35408 0.35429 0.35469 0.35609 0.36334 0.37223 0.37591 0.39232 0.40459 0.42532 0.42726 0.42796 0.43542 0.43713 0.44237 0.45518 0.45813 0.45891 0.46292 0.46637 0.47279 0.47342 0.47762 0.47828 0.48463 0.49109 0.49497 0.85047 RFO step: Lambda=-1.57733745D-08. 1 2 3 0.00435019 0.00001086 0.00000000 0.00000701 0.00000216 0.00000216 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.40695 2.77897 2.62332 1.92919 2.89610 2.89728 2.09849 2.69566 2.65313 2.69501 2.65292 2.79493 2.66724 2.66717 2.68076 2.07068 2.68051 2.07047 2.67493 2.07071 2.67486 2.07063 2.67852 2.07050 2.67870 2.07046 2.07085 2.07088 2.84864 2.68042 2.68339 2.66441 2.06896 2.66874 2.07298 2.67440 2.07004 2.67250 2.07013 2.07051 2.12579 2.05478 2.09984 1.99679 2.00187 1.82179 1.78574 1.93556 1.92512 1.92364 2.24788 2.11153 1.92371 2.24708 2.11224 1.89512 2.09976 2.28828 1.89494 2.09974 2.28848 2.07155 2.10710 2.10453 2.07090 2.10681 2.10547 2.07254 2.11234 2.09830 2.07220 2.11263 2.09835 2.10320 2.09171 2.08826 2.10341 2.09159 2.08818 2.10772 2.08955 2.08591 2.10783 2.08956 2.08579 2.12328 2.12625 2.03359 2.04750 2.15434 2.08112 2.10207 2.06036 2.12072 2.09922 2.11058 2.07266 2.09613 2.09230 2.09475 2.09689 2.09114 2.09511 2.09073 2.09734 2.09507 -2.17900 2.04805 -0.06045 1.04234 -1.01380 -3.12230 -0.03534 3.11799 3.02449 -0.10537 -2.22714 0.93164 -0.05139 3.10740 2.00135 -1.12305 2.22339 -0.93727 0.05101 -3.10966 -2.00917 1.11335 0.03437 -3.11446 -3.12285 0.01151 3.11822 -0.01995 -0.00455 3.14045 -0.03336 3.11520 3.12558 -0.00904 -3.11867 0.01993 0.00204 3.14064 -0.00062 3.13299 -3.13392 -0.00032 -0.00940 3.13376 3.12310 -0.01693 0.00845 -3.13482 -3.12437 0.01554 -0.00420 -3.14079 3.13399 -0.00260 0.00530 -3.14095 -3.13330 0.00364 0.00070 -3.13987 3.14075 0.00017 -0.00115 3.13932 -3.14108 -0.00061 0.00618 -3.13643 -3.14040 0.00017 -0.00580 3.13690 3.14043 -0.00005 -0.33415 2.78466 2.79569 -0.36869 3.14037 0.00701 0.02057 -3.11280 -3.13437 -0.03441 -0.01597 3.08398 -0.00920 3.13558 3.12388 -0.01453 0.00003 3.13149 -3.10083 0.03063 -0.00695 -3.13837 3.13145 0.00004 0.01151 -3.14024 -3.11992 0.01151 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00003 -0.00001 0.00014 -0.00012 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00001 0.00042 -0.00018 -0.00028 -0.00001 -0.00035 0.00040 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00007 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0.00004 0.00009 0.00011 0.00006 -0.00003 -0.00009 -0.00002 -0.00001 -0.00008 -0.00007 0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00004 -0.00002 -0.00007 0.00000 0.00000 -0.00006 0.00006 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00010 -0.00007 -0.00002 0.00002 0.00016 0.00000 -0.00009 -0.00008 0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00024 0.00025 0.00023 0.00044 0.00044 0.00042 0.00009 0.00013 -0.00010 -0.00006 -0.00018 -0.00016 -0.00018 -0.00016 -0.00031 -0.00029 0.00019 0.00000 0.00021 0.00002 0.00035 0.00016 0.00008 0.00001 0.00006 -0.00001 -0.00003 0.00006 -0.00001 0.00008 -0.00018 -0.00018 0.00000 -0.00001 0.00021 0.00010 0.00000 -0.00011 0.00006 0.00007 0.00015 0.00015 0.00003 0.00002 -0.00006 -0.00008 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00008 -0.00004 -0.00002 -0.00004 0.00009 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00005 0.00001 0.00007 0.00002 -0.00037 -0.00036 -0.00040 -0.00039 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00004 0.00003 -0.00001 -0.00007 -0.00001 -0.00008 -0.00002 -0.00004 0.00003 -0.00001 0.00006 0.00008 0.00001 0.00002 -0.00004 -0.00004 -0.00013 0.00003 -0.00001 0.00007 -0.00006 0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00012 -0.00008 0.00040 -0.00017 -0.00011 -0.00001 -0.00044 0.00032 0.00000 -0.00003 0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00006 -0.00010 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00694 0.00677 0.00655 0.00555 0.00539 0.00517 -0.00019 -0.00007 0.00124 0.00136 -0.00035 -0.00015 -0.00033 -0.00014 -0.00016 0.00003 0.00075 0.00079 0.00036 0.00040 0.00073 0.00077 0.00020 0.00014 0.00002 -0.00004 -0.00016 -0.00017 0.00005 0.00004 -0.00026 -0.00014 -0.00030 -0.00018 0.00010 0.00010 0.00015 0.00015 0.00004 -0.00009 0.00010 -0.00003 0.00002 0.00000 -0.00005 -0.00007 0.00011 0.00002 0.00025 0.00017 -0.00005 -0.00001 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00009 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00052 -0.00065 -0.00064 -0.00077 -0.00007 -0.00005 0.00006 0.00008 0.00012 0.00008 -0.00002 -0.00006 -0.00002 -0.00005 -0.00005 -0.00008 -0.00006 -0.00005 -0.00002 -0.00001 -0.00005 0.00004 -0.00002 0.00007 0.00009 0.00000 0.00009 0.00000 2.40691 2.77885 2.62335 1.92918 2.89617 2.89722 2.09854 2.69563 2.65313 2.69504 2.65292 2.79492 2.66725 2.66718 2.68074 2.07068 2.68052 2.07048 2.67492 2.07071 2.67485 2.07063 2.67854 2.07050 2.67868 2.07046 2.07085 2.07088 2.84867 2.68042 2.68341 2.66441 2.06896 2.66873 2.07299 2.67440 2.07003 2.67249 2.07014 2.07051 2.12584 2.05491 2.09976 1.99719 2.00170 1.82168 1.78572 1.93513 1.92544 1.92365 2.24785 2.11156 1.92370 2.24715 2.11218 1.89510 2.09977 2.28829 1.89496 2.09976 2.28844 2.07153 2.10711 2.10454 2.07095 2.10687 2.10536 2.07252 2.11235 2.09831 2.07222 2.11261 2.09836 2.10321 2.09170 2.08827 2.10341 2.09158 2.08819 2.10773 2.08955 2.08591 2.10781 2.08957 2.08580 2.12330 2.12626 2.03356 2.04747 2.15437 2.08112 2.10207 2.06038 2.12070 2.09922 2.11056 2.07267 2.09613 2.09229 2.09476 2.09690 2.09112 2.09512 2.09073 2.09735 2.09506 -2.17206 2.05483 -0.05390 1.04789 -1.00841 -3.11714 -0.03553 3.11791 3.02573 -0.10401 -2.22749 0.93149 -0.05172 3.10726 2.00119 -1.12302 2.22415 -0.93648 0.05136 -3.10926 -2.00844 1.11412 0.03456 -3.11432 -3.12283 0.01147 3.11806 -0.02012 -0.00450 3.14050 -0.03363 3.11506 3.12528 -0.00922 -3.11856 0.02003 0.00219 3.14078 -0.00058 3.13289 -3.13382 -0.00035 -0.00937 3.13376 3.12305 -0.01700 0.00855 -3.13481 -3.12412 0.01571 -0.00425 -3.14080 3.13394 -0.00261 0.00525 -3.14098 -3.13334 0.00361 0.00068 -3.13987 3.14075 0.00019 -0.00116 3.13929 -3.14100 -0.00055 0.00622 -3.13641 -3.14041 0.00015 -0.00583 3.13690 3.14039 -0.00006 -0.33467 2.78401 2.79505 -0.36946 3.14031 0.00696 0.02063 -3.11272 -3.13425 -0.03433 -0.01599 3.08393 -0.00922 3.13553 3.12383 -0.01460 -0.00003 3.13143 -3.10084 0.03062 -0.00700 -3.13833 3.13143 0.00010 0.01160 -3.14024 -3.11984 0.01151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.021722 0.004350 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.846563e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 16 3 16 24 4 5 23 6 8 7 9 7 10 11 12 25 13 26 14 27 15 28 14 29 15 30 31 32 17 18 19 20 33 21 34 22 35 22 36 37 1.2737 1.4706 1.3882 1.0209 1.5325 1.5332 1.1105 1.4265 1.404 1.4261 1.4039 1.479 1.4114 1.4114 1.4186 1.0958 1.4185 1.0956 1.4155 1.0958 1.4155 1.0957 1.4174 1.0957 1.4175 1.0956 1.0958 1.0959 1.5074 1.4184 1.42 1.4099 1.0948 1.4122 1.097 1.4152 1.0954 1.4142 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 16 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 24 24 4 5 23 5 23 23 6 8 8 7 9 9 7 10 10 6 11 11 12 25 25 13 26 26 14 27 27 15 28 28 14 29 29 15 30 30 12 31 31 13 32 32 2 17 17 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 121.7986 117.7304 120.3122 114.4077 114.6985 104.381 102.3152 110.8997 110.3011 110.2166 128.7943 120.9819 110.2204 128.7482 121.0225 108.5823 120.3075 131.1086 108.5722 120.3062 131.1201 118.6912 120.7278 120.5807 118.6538 120.7116 120.6344 118.7478 121.0284 120.2237 118.7283 121.045 120.2266 120.5045 119.8462 119.6486 120.5165 119.8393 119.6436 120.7637 119.7226 119.5137 120.7699 119.7231 119.5069 121.6548 121.8253 116.5163 117.3134 123.4343 119.2396 120.4397 118.0502 121.5083 120.2765 120.9271 118.7545 120.0996 119.88 120.0201 120.1431 119.8134 120.041 119.7902 120.1687 120.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 24 24 24 3 3 24 24 2 2 5 5 23 23 2 2 4 4 23 23 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 1 1 2 2 16 16 19 19 16 16 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 5 23 4 5 23 1 17 1 17 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 25 12 25 6 11 6 11 13 26 13 26 5 11 5 11 14 27 14 27 15 28 15 28 14 29 14 29 15 30 15 30 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 32 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 -124.8473 117.3448 -3.4636 59.7214 -58.0865 -178.8948 -2.025 178.6475 173.2903 -6.0372 -127.6056 53.3792 -2.9441 178.0407 114.6691 -64.3461 127.3911 -53.7016 2.9225 -178.1702 -115.117 63.7903 1.9691 -178.4452 -178.9262 0.6595 178.6611 -1.1433 -0.2609 179.9347 -1.9116 178.4878 179.0828 -0.5177 -178.6865 1.1418 0.117 179.9452 -0.0353 179.5069 -179.5605 -0.0183 -0.5383 179.5512 178.9404 -0.9701 0.484 -179.6122 -179.0134 0.8904 -0.2405 -179.9539 179.5642 -0.1491 0.3035 -179.9631 -179.5249 0.2085 0.0403 -179.9012 179.9515 0.01 -0.0662 179.87 -179.9708 -0.0347 0.3542 -179.7042 -179.9319 0.0097 -0.3324 179.7313 179.9336 -0.0026 -19.1451 159.5495 160.1811 -21.1243 179.9302 0.4014 1.1786 -178.3502 -179.586 -1.9715 -0.9152 176.6993 -0.5269 179.6554 178.9853 -0.8324 0.0016 179.421 -177.6643 1.755 -0.3982 -179.8153 179.4191 0.0021 0.6596 -179.9226 -178.7584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85926 0.96755 0.85033 1.31743 1.03673 1.05836 0.43775 0.33088 0.25443 1.15913 0.83112 0.82364 0.70250 0.95669 1.14693 1.02472 0.09461 0.43367 0.20097 1.17420 0.81395 0.72530 0.64452 0.81104 0.89269 0.95679 -0.00505 0.14047 0.23457 1.17432 0.81366 0.75220 0.40393 0.87845 0.92674 0.80923 -0.02867 -0.05195 0.08188 1.17434 0.81365 0.75646 0.38813 0.88175 0.92543 0.80209 -0.06798 -0.06393 0.07278 1.17430 0.81366 0.75718 0.41901 0.90132 0.92441 0.81500 -0.03926 -0.04611 0.11943 1.17428 0.81367 0.75617 0.41475 0.89827 0.92348 0.82273 -0.02180 -0.05045 0.12565 1.17432 0.81397 0.75060 0.54759 0.90296 0.93278 0.81171 0.21232 0.06249 0.23242 1.17432 0.81395 0.75149 0.55870 0.91179 0.92746 0.80834 0.21337 0.04606 0.21544 1.17431 0.81399 0.75022 0.53302 0.90480 0.92684 0.81572 0.17878 0.08236 0.22677 1.17431 0.81399 0.75033 0.52950 0.90641 0.92617 0.81467 0.20529 0.06331 0.22000 1.17438 0.81412 0.75561 0.50902 0.87894 0.94162 0.80213 0.02404 0.16131 0.17739 1.17438 0.81410 0.75535 0.51836 0.88056 0.94258 0.79837 0.03645 0.15342 0.17470 1.17439 0.81410 0.75586 0.51841 0.89229 0.92603 0.79989 0.13308 0.03893 0.18753 1.17439 0.81410 0.75559 0.51558 0.88689 0.92955 0.80279 0.09675 0.05968 0.20444 1.17444 0.81397 0.79227 0.21374 0.90271 0.78162 0.84733 0.08750 0.14422 0.07994 1.17428 0.81379 0.75810 0.42422 0.91064 0.89752 0.84246 -0.05624 -0.12716 0.07604 1.17434 0.81397 0.75449 0.54286 0.90564 0.90098 0.83188 0.05167 0.20843 0.18804 1.17431 0.81398 0.75097 0.53859 0.92527 0.89501 0.82875 0.16535 0.12893 0.16804 1.17438 0.81411 0.75696 0.51005 0.92322 0.88122 0.82070 0.11346 0.10675 0.12825 1.17438 0.81409 0.75591 0.50886 0.90671 0.88997 0.82874 -0.00912 0.17377 0.20573 1.17439 0.81413 0.75854 0.50524 0.92441 0.87137 0.82606 0.13703 0.05096 0.17214 0.50771 0.19374 0.49638 0.18293 0.52037 0.21327 0.51822 0.20086 0.52088 0.23039 0.52134 0.23213 0.51990 0.24671 0.51998 0.24675 0.52002 0.24714 0.52026 0.24843 0.51472 0.20997 0.52169 0.24477 0.52011 0.24237 0.52060 0.24466 0.51999 0.24272 0.2727 1.6128 -3.1560 3.5547 -110.0559 -113.6344 -133.7340 0.0753 2.5954 0.7431 9.0856 5.5070 -14.5926 0.0753 2.5954 0.7431 -38.5775 -4.3315 -4.0425 14.9137 -4.6482 -61.3383 11.0462 11.2535 -4.2710 14.6888 -6349.9010 -2343.3270 -668.6637 107.6707 8.5847 23.8681 32.1439 37.4701 11.0688 -1505.2322 -1307.0827 -559.8030 -56.1045 -25.3800 -46.1528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324929 0.000000 2.836678 1.470569 0.000000 4.031168 2.524653 1.532548 0.000000 3.919533 2.529302 1.533173 2.387811 0.000000 5.213782 3.564621 2.427859 1.426484 2.359017 0.000000 5.160779 3.566503 2.428160 2.359443 1.426140 1.479012 0.000000 4.445643 3.219005 2.648773 1.403977 3.771006 2.463312 3.695342 0.000000 4.224006 3.226521 2.648733 3.770711 1.403865 3.695139 2.463409 5.129544 0.000000 6.462438 4.811622 3.765203 2.461526 3.744398 1.411443 2.631486 2.861548 5.029630 0.000000 6.365644 4.814566 3.765535 3.744826 2.461180 2.631572 1.411407 5.029738 2.861944 3.335216 0.000000 5.857187 4.552300 3.901367 2.428152 4.753622 2.819421 4.277203 1.418595 6.155569 2.462769 5.421636 0.000000 5.629133 4.558938 3.901149 4.753260 2.427474 4.276834 2.819130 6.155321 1.418463 5.421398 2.462895 6.994243 0.000000 6.721062 5.200317 4.329697 2.812140 4.740484 2.432621 3.865200 2.462275 6.111848 1.415510 4.727505 1.417414 6.683889 0.000000 6.549201 5.205136 4.329689 4.740471 2.811460 3.865010 2.432314 6.111713 2.462390 4.727398 1.415473 6.683960 1.417508 6.100110 0.000000 1.273704 1.388203 2.498220 3.641506 3.594846 4.814899 4.793004 4.080903 3.990101 6.054075 6.014576 5.482671 5.390370 6.320195 6.250484 0.000000 2.433035 2.463327 3.846528 4.839635 4.827197 5.996887 5.990446 5.105337 5.079544 7.166161 7.153758 6.433015 6.404414 7.341466 7.319246 1.507434 0.000000 2.862024 3.714077 4.977397 6.093045 5.885154 7.263750 7.156588 6.351922 5.915081 8.477517 8.269197 7.707386 7.217271 8.660105 8.283320 2.499296 1.418415 0.000000 3.707969 2.943943 4.400069 5.092100 5.325006 6.166440 6.286799 5.221193 5.698763 7.188454 7.419543 6.388096 6.921311 7.273257 7.686284 2.578279 1.419989 2.448659 0.000000 4.264142 4.896859 6.253219 7.289494 7.120795 8.446355 8.356487 7.463807 7.104879 9.613388 9.434352 8.759469 8.341827 9.741541 9.415949 3.808582 2.454843 1.409944 2.826560 0.000000 4.873034 4.344009 5.806428 6.477880 6.668638 7.525980 7.628133 6.529097 6.929788 8.500517 8.703121 7.624857 8.091571 8.533531 8.899644 3.862017 2.456190 2.824969 1.412234 2.447785 0.000000 5.099391 5.152873 6.604622 7.457530 7.460929 8.563870 8.565384 7.544369 7.551628 9.627148 9.629886 8.727731 8.735297 9.689579 9.694819 4.344308 2.838325 2.447901 2.449548 1.415230 1.414225 0.000000 2.281711 2.051074 1.110471 2.189991 2.182928 3.145094 3.142222 3.029413 3.016648 4.407545 4.402878 4.319404 4.307488 4.868711 4.860054 2.480993 3.978852 4.888005 4.817903 6.254617 6.201644 6.816162 0.000000 3.234940 1.020882 2.145204 2.853623 2.848605 3.690454 3.687776 3.508122 3.499893 4.837647 4.832786 4.688991 4.679586 5.241696 5.233723 2.097582 2.621047 3.977029 2.606988 4.955882 3.944934 4.945673 2.975219 0.000000 3.959532 3.132785 2.935009 2.178067 4.317324 3.459315 4.535825 1.095757 5.571874 3.957299 5.921816 2.189689 6.744441 3.457071 6.887903 3.652962 4.554017 5.712693 4.720259 6.783760 5.971677 6.899268 3.095998 3.523639 0.000000 3.673001 3.141369 2.934110 4.316126 2.177702 4.535002 3.459043 5.571081 1.095647 5.921111 3.957583 6.743937 2.190051 6.887369 3.457419 3.536982 4.521377 5.153439 5.310580 6.331939 6.464361 6.908970 3.080354 3.514771 5.817437 0.000000 7.387898 5.695366 4.614918 3.461240 4.282098 2.188001 2.953971 3.957300 5.415126 1.095775 3.175446 3.454519 5.528310 2.183105 4.584002 6.978849 8.089580 9.399761 8.088316 10.530887 9.381473 10.526064 5.265832 5.660582 5.053045 6.405118 0.000000 7.320740 5.697217 4.615339 4.282840 3.460946 2.954396 2.188104 5.415404 3.957649 3.175820 1.095728 5.528721 3.454610 4.584344 2.183064 6.951498 8.080553 9.250193 8.252781 10.400450 9.528055 10.527541 5.263210 5.656830 6.405858 5.053282 2.663688 0.000000 6.442664 5.312165 4.816689 3.423362 5.792399 3.915021 5.371320 2.181732 7.187598 3.450137 6.511492 1.095663 8.071551 2.178537 7.779517 6.095068 6.923168 8.152511 6.805380 9.128131 7.947768 9.042082 5.141748 5.441250 2.521356 7.716502 4.352013 6.580058 0.000000 6.171176 5.319609 4.816443 5.791970 3.422752 5.370928 3.914707 7.187328 2.181521 6.511242 3.450174 8.071532 1.095641 7.779429 2.178549 5.986483 6.888441 7.543312 7.455934 8.601556 8.529744 9.051672 5.128629 5.430682 7.717007 2.521929 6.579640 4.351999 9.143139 0.000000 7.789667 6.274735 5.424527 3.907912 5.774321 3.427782 4.790016 3.450028 7.122549 2.177776 5.476095 2.177229 7.594816 1.095848 6.882875 7.388572 8.367005 9.693995 8.224722 10.741307 9.437594 10.630570 5.945217 6.268567 4.356264 7.937795 2.510425 5.144431 2.499267 8.686338 0.000000 7.605875 6.279510 5.424552 5.774444 3.907246 4.790000 3.427560 7.122503 3.450048 5.476218 2.177760 7.595004 2.177252 6.883045 1.095862 7.314474 8.342519 9.276150 8.677870 10.374405 9.847736 10.636023 5.936607 6.259955 7.938369 4.356624 5.144357 2.510429 8.686541 2.499160 7.569410 0.000000 2.508347 3.989652 5.032242 6.258310 5.903811 7.425564 7.243378 6.582233 5.835130 8.689446 8.335261 7.979154 7.142366 8.920596 8.278944 2.651356 2.161277 1.094846 3.429698 2.190923 3.919392 3.449933 4.717664 4.474652 5.945884 4.982840 9.604651 9.350603 8.454071 7.411496 9.976999 9.265170 0.000000 4.058014 2.681748 4.028337 4.453028 4.935295 5.445250 5.696612 4.532381 5.502342 6.354239 6.832859 5.581051 6.663698 6.401407 7.247635 2.832385 2.195648 3.450675 1.096976 3.922699 2.165238 3.434242 4.643374 2.089593 4.161272 5.325673 7.235941 7.575641 6.010364 7.311278 7.312024 8.233489 4.343105 0.000000 4.917539 5.848463 7.144277 8.243875 7.979002 9.409490 9.266743 8.426390 7.858912 10.606073 10.318506 9.742463 9.072104 10.744547 10.219477 4.673125 3.445632 2.174108 3.921969 1.095416 3.441072 2.180371 7.040318 5.978489 7.712714 7.000604 11.524338 11.313656 10.095766 9.243239 11.753351 11.156834 2.527946 5.018007 0.000000 5.835261 5.013437 6.439927 6.935381 7.254087 7.901218 8.076145 6.908613 7.579909 8.756328 9.108783 7.863889 8.664891 8.728926 9.366018 4.749908 3.447045 3.920338 2.175494 3.441360 1.095467 2.179733 6.955994 4.446738 6.405520 7.216377 9.600008 9.857671 8.126870 9.129859 9.558525 10.279015 5.014636 2.484781 4.347607 0.000000 6.170070 6.226335 7.684788 8.505873 8.512488 9.595477 9.598769 8.552096 8.566376 10.627331 10.633722 9.690896 9.707020 10.659867 10.671869 5.439834 3.933993 3.441058 3.441915 2.182176 2.179873 1.095669 7.911622 5.962833 7.891900 7.910251 11.515595 11.519713 9.956444 9.977007 11.572215 11.585412 4.359694 4.335107 2.513897 2.511133 0.000000 0.4547592 0.1656889 0.1352334 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= 243 243 244 244 244 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11406 LenP2D= 36513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.22D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 244 245 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.585146944684 -899.587759108890 -0.002612164206 -899.766818512699 -0.179059403809 -899.371521037724 0.395297474975 -899.894911541908 -0.523390504185 -899.917927614629 -0.023016072721 -899.921293635148 -0.003366020519 -899.921388758571 -0.000095123423 -899.921417250208 -0.000028491637 -899.921336487675 0.000080762533 -899.921344761666 -0.000008273991 -899.921341265610 0.000003496056 -899.921345766767 -0.000004501157 -899.921345895361 -0.000000128594 -899.921345897120 -0.000000001759 -899.921345897458 -0.000000000337 -899.921345897505 -0.000000000047 -899.921345897501 0.000000000004 -899.921345898 18 8.967389270329e+02 -5.296086508338e+03 1.898076041144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07269082e-01 6.34531068e-01 -1.24165194e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012648266 -0.031975244 0.054117179 -0.019387742 0.003895143 0.005731830 0.017788995 -0.002892379 0.000091868 -0.004703950 -0.004726664 0.002702825 0.001769376 0.003161994 0.004124030 -0.005390504 0.000606689 0.003093842 -0.005902007 -0.001147655 0.003072946 -0.008209088 0.001260634 0.003611429 -0.008532405 -0.001357256 0.004131566 0.011042257 0.003248707 -0.005515155 0.010312877 -0.005038048 -0.006726498 0.006424429 0.013388641 -0.001875592 0.003026389 -0.012712259 -0.003945790 0.004967724 0.008958572 -0.001525838 0.003225594 -0.009459423 -0.003109131 -0.000948390 0.020684884 -0.038687230 0.034669898 0.000536288 0.007220840 -0.019541252 -0.016005088 0.003532028 -0.009558829 0.020042157 -0.017745450 -0.008752667 -0.007921899 0.002140917 -0.001577189 0.011294471 -0.008148160 -0.011230099 0.003011843 -0.006990117 -0.007662014 -0.001050165 0.006598923 -0.001012574 0.000120421 -0.004499057 -0.005994309 0.002505272 0.003929690 -0.006434542 -0.000306057 0.003950819 0.005546450 -0.003241015 -0.003471554 0.006340241 0.002158022 -0.003183210 0.000321397 0.006154064 0.000933189 -0.001311937 -0.006011021 0.000110955 0.004206949 0.004106247 -0.001775183 0.003223836 -0.004652954 -0.002463639 0.005504910 -0.002159242 0.005105593 0.006685785 0.002924263 0.001929665 -0.004945930 -0.003997630 0.000557181 -0.000937646 0.005273467 -0.003788765 -0.005672300 0.001322220 -0.003236947 0.054117179 0.010430529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.938597571289 -899.939482981945 -0.000885410656 -899.939484044913 -0.000001062967 -899.939485720850 -0.000001675938 -899.939631719923 -0.000145999073 -899.939636786747 -0.000005066824 -899.939635732722 0.000001054025 -899.939636970246 -0.000001237524 -899.939636998978 -0.000000028732 -899.939637001141 -0.000000002163 -899.939637001201 -0.000000000060 -899.939637001243 -0.000000000043 -899.939637001 12 8.953104881662e+02 -5.230781740851e+03 1.866268603761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -18.734415 -14.032705 -10.004738 -9.951198 -9.928737 -9.924183 -9.920170 -9.919851 -9.917891 -9.917486 -9.916897 -9.915446 -9.914780 -9.914258 -9.911696 -9.911286 -9.911177 -9.910841 -9.910812 -9.910445 -9.910123 -9.909555 -0.947984 -0.854601 -0.806514 -0.787973 -0.771565 -0.728808 -0.703556 -0.691311 -0.686660 -0.677419 -0.651584 -0.633034 -0.583555 -0.573405 -0.557105 -0.538839 -0.534685 -0.531242 -0.522789 -0.495049 -0.471545 -0.447577 -0.445239 -0.434749 -0.422513 -0.411967 -0.405149 -0.400114 -0.396090 -0.389785 -0.384702 -0.379860 -0.376871 -0.365870 -0.360242 -0.353974 -0.336317 -0.329280 -0.322919 -0.320132 -0.315864 -0.315028 -0.309665 -0.300150 -0.297364 -0.258961 -0.239931 -0.238005 -0.235515 -0.230440 -0.217042 -0.205993 -0.199189 -0.076353 -0.068144 -0.054173 -0.049090 -0.032693 -0.005117 0.007798 0.056536 0.072700 0.089728 0.094505 0.096668 0.099521 0.113692 0.120050 0.121006 0.125726 0.126137 0.130954 0.131318 0.137187 0.138803 0.158751 0.161266 0.164864 0.176968 0.180637 0.188363 0.201784 0.202944 0.204425 0.210688 0.222715 0.223412 0.234416 0.238177 0.249296 0.254393 0.256840 0.267271 0.269179 0.272606 0.278824 0.282059 0.285516 0.286501 0.293599 0.311897 0.315912 0.317367 0.320543 0.324928 0.329791 0.333125 0.347854 0.349060 0.353929 0.358656 0.363639 0.364720 0.368250 0.370214 0.371661 0.379581 0.381377 0.388471 0.391718 0.394351 0.398395 0.400573 0.405171 0.410219 0.413439 0.414374 0.426050 0.429855 0.438715 0.441103 0.443726 0.458765 0.464508 0.467916 0.475446 0.482203 0.485537 0.507834 0.510312 0.511894 0.519781 0.527381 0.535837 0.572304 0.582671 0.589969 0.599781 0.602409 0.606371 0.610312 0.619930 0.637939 0.640181 0.646010 0.657345 0.674405 0.681293 0.689106 0.709680 0.716283 0.767148 0.782224 0.795924 0.816369 0.817005 0.835313 0.848591 0.862842 0.878324 0.902559 0.914839 0.928061 0.934484 0.939278 0.951537 0.952162 0.965216 0.987173 0.997637 1.002485 1.005987 1.023673 1.051547 1.074068 1.099494 1.120857 1.131978 1.151090 1.159283 1.170449 1.181460 1.187340 1.210457 1.225839 1.253070 1.258784 1.278697 1.306922 1.347510 1.401224 1.463290 1.464961 1.480701 1.526974 1.706544 22.262674 22.309705 22.446762 22.492369 22.520930 22.543819 22.574192 22.584241 22.588824 22.612252 22.653692 22.655908 22.668440 22.674085 22.705695 22.729893 22.732595 22.764936 22.792748 22.810293 31.505957 41.562574 29.117675 22.044957 15.956839 15.956675 15.953743 15.954804 15.955919 15.956078 15.952538 15.951825 15.955767 15.952156 15.952149 15.954472 15.955665 15.954993 15.955488 15.955251 15.955686 15.955006 15.955933 15.954677 2.424333 2.012532 1.583282 1.509745 1.494556 1.533853 1.608875 1.645705 1.621534 1.635083 1.675431 1.662847 1.525476 1.570237 1.478927 1.460562 1.560800 1.541207 1.436372 1.141839 1.114253 1.174563 1.393326 1.463363 1.341304 1.371204 1.301728 1.320714 1.360390 1.291201 1.208636 1.276565 1.440251 1.334361 1.336351 1.920614 1.198504 1.166702 1.473964 1.008084 1.431360 1.466152 1.455371 1.471082 1.467567 1.093513 1.208003 1.256170 1.369143 1.260438 1.730715 2.238414 1.329747 1.658889 1.427068 1.383075 1.387902 1.475060 1.502558 1.929071 1.435697 1.565662 1.214470 1.436763 1.213622 1.481402 1.304013 1.224183 1.200407 1.143452 1.141896 1.664715 1.237758 1.259446 1.306307 1.314763 1.333400 1.121938 1.472870 2.350532 1.586595 1.143586 1.230512 1.489157 1.087429 1.099766 1.278762 1.432136 1.419355 1.281781 1.321343 1.383652 1.282879 1.417923 1.697535 1.344668 1.359939 1.955221 1.422123 1.443379 1.439881 1.747400 1.674373 1.368190 1.546136 1.521743 1.644173 1.676315 1.667784 1.753472 1.733639 1.808274 2.014541 1.754572 1.723764 1.664469 1.658981 1.673548 1.718294 1.739229 1.681906 1.549757 1.848635 1.828524 1.830994 2.146444 2.036283 2.025701 2.015225 2.354834 2.198323 1.811658 2.097117 1.707802 1.652931 1.697558 2.082803 1.758038 2.019444 1.926172 1.979770 2.182883 1.841117 2.495559 1.978279 1.962179 2.051476 2.604648 2.453663 2.584988 2.637169 3.012138 2.029736 2.322929 3.029892 2.085711 2.406056 2.368167 2.694954 2.753605 2.763706 2.302474 2.620437 2.377999 2.496992 2.396473 2.651421 2.556810 2.909079 2.611555 2.962352 2.871482 2.925996 2.861199 2.858426 2.920941 2.874415 2.880038 2.987222 2.864029 2.936839 2.970250 2.963675 2.923490 2.872294 2.702147 2.624592 2.616159 2.615776 2.732822 2.677222 2.781957 2.701072 2.679912 2.912720 3.051315 2.771611 2.800273 2.724984 2.857824 3.463983 2.928139 3.095000 2.901814 3.332585 5.141522 57.411458 57.409401 57.406831 57.409030 57.411506 57.406060 57.405407 57.401387 57.401533 57.406651 57.403212 57.402426 57.396522 57.401164 57.406168 57.390150 57.393468 57.381221 57.385216 57.382126 80.073843 105.844392 8.953104881662D+02 PT8064.400S 2017-07-25T07:55:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.245138 -0.373983 -0.388468 0.240235 0.317283 0.161067 0.143250 -0.441143 -0.420912 -0.406806 -0.403983 -0.238560 -0.248260 -0.240514 -0.239756 0.162259 0.286365 -0.372288 -0.389213 -0.229113 -0.249037 -0.234275 0.298546 0.320691 0.266362 0.280915 0.248727 0.246537 0.233389 0.233275 0.232839 0.231306 0.275310 0.233539 0.237525 0.234735 0.237294 0.00000 -9.92418 -9.92017 -9.91985 -9.91789 -9.91749 -9.91690 -9.91545 -9.91478 -9.91426 -9.91170 -9.91129 -9.91118 -9.91084 -9.91081 -9.91045 -9.91012 -9.90955 -0.94798 -0.85460 -0.80651 -0.78797 -0.77157 -0.72881 -0.70356 -0.69131 -0.68666 -0.67742 -0.65158 -0.63303 -0.58356 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85920 0.97153 0.86496 1.30565 1.04115 1.02964 0.46136 0.38376 0.23204 1.15917 0.83110 0.82326 0.72227 0.94973 1.17192 0.98669 0.10536 0.49139 0.14523 1.17426 0.81393 0.72219 0.67189 0.79815 0.88105 0.95135 -0.01806 0.16220 0.20492 1.17437 0.81371 0.75219 0.43483 0.88288 0.91600 0.79259 -0.09808 -0.06335 0.12179 1.17437 0.81371 0.75274 0.43086 0.88823 0.91548 0.78778 -0.10820 -0.05843 0.12338 1.17435 0.81372 0.75323 0.46092 0.90765 0.90628 0.79584 -0.07864 -0.05082 0.15900 1.17435 0.81372 0.75307 0.46220 0.90473 0.90657 0.79899 -0.06689 -0.05615 0.15781 1.17436 0.81400 0.74988 0.57183 0.91587 0.91798 0.78658 0.19711 0.06499 0.23459 1.17436 0.81400 0.75002 0.57246 0.92014 0.91373 0.78679 0.21074 0.06014 0.22187 1.17436 0.81403 0.74963 0.55118 0.91374 0.91308 0.79218 0.17455 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AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000100746 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20849.inp" -scrdir="/scratch/" chk=000100746-Freq.chk nprocshared=4 mem=3GB #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 000100746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000030 0.100456 0.028502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.043275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2630320831 250 588 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324929 0.000000 2.836678 1.470569 0.000000 4.031168 2.524653 1.532549 0.000000 3.919533 2.529302 1.533173 2.387811 0.000000 5.213782 3.564621 2.427859 1.426484 2.359017 0.000000 5.160779 3.566503 2.428159 2.359442 1.426139 1.479012 0.000000 4.445642 3.219005 2.648773 1.403976 3.771005 2.463312 3.695341 0.000000 4.224006 3.226521 2.648732 3.770711 1.403865 3.695139 2.463409 5.129544 0.000000 6.462439 4.811623 3.765203 2.461526 3.744399 1.411443 2.631486 2.861548 5.029630 0.000000 6.365644 4.814567 3.765535 3.744827 2.461180 2.631572 1.411407 5.029738 2.861945 3.335216 0.000000 5.857187 4.552301 3.901367 2.428152 4.753623 2.819422 4.277202 1.418595 6.155569 2.462768 5.421636 0.000000 5.629133 4.558938 3.901149 4.753260 2.427473 4.276834 2.819131 6.155321 1.418464 5.421398 2.462896 6.994243 0.000000 6.721062 5.200317 4.329697 2.812139 4.740484 2.432621 3.865199 2.462275 6.111847 1.415509 4.727504 1.417413 6.683889 0.000000 6.549201 5.205136 4.329689 4.740471 2.811460 3.865010 2.432314 6.111713 2.462391 4.727399 1.415473 6.683960 1.417508 6.100110 0.000000 1.273705 1.388202 2.498220 3.641505 3.594845 4.814899 4.793003 4.080902 3.990100 6.054075 6.014575 5.482671 5.390370 6.320194 6.250484 0.000000 2.433035 2.463327 3.846528 4.839635 4.827197 5.996886 5.990446 5.105337 5.079543 7.166161 7.153759 6.433015 6.404414 7.341466 7.319246 1.507434 0.000000 2.862023 3.714077 4.977397 6.093045 5.885154 7.263750 7.156587 6.351922 5.915080 8.477516 8.269197 7.707387 7.217271 8.660105 8.283319 2.499296 1.418415 0.000000 3.707970 2.943943 4.400070 5.092100 5.325006 6.166440 6.286799 5.221193 5.698764 7.188454 7.419544 6.388097 6.921311 7.273257 7.686285 2.578279 1.419990 2.448660 0.000000 4.264143 4.896858 6.253219 7.289494 7.120796 8.446355 8.356487 7.463807 7.104879 9.613388 9.434352 8.759469 8.341828 9.741541 9.415949 3.808583 2.454843 1.409944 2.826560 0.000000 4.873035 4.344008 5.806429 6.477880 6.668639 7.525980 7.628133 6.529097 6.929788 8.500517 8.703122 7.624858 8.091571 8.533531 8.899644 3.862017 2.456190 2.824970 1.412234 2.447785 0.000000 5.099391 5.152872 6.604622 7.457529 7.460929 8.563869 8.565383 7.544368 7.551628 9.627148 9.629886 8.727731 8.735297 9.689578 9.694819 4.344308 2.838325 2.447901 2.449548 1.415230 1.414224 0.000000 2.281711 2.051074 1.110471 2.189991 2.182928 3.145094 3.142222 3.029412 3.016648 4.407545 4.402878 4.319404 4.307488 4.868710 4.860054 2.480992 3.978852 4.888005 4.817903 6.254617 6.201644 6.816162 0.000000 3.234941 1.020883 2.145204 2.853623 2.848605 3.690454 3.687776 3.508122 3.499893 4.837647 4.832786 4.688992 4.679586 5.241695 5.233723 2.097582 2.621047 3.977030 2.606989 4.955883 3.944934 4.945673 2.975219 0.000000 3.959533 3.132786 2.935010 2.178067 4.317324 3.459315 4.535824 1.095757 5.571874 3.957299 5.921816 2.189688 6.744442 3.457070 6.887904 3.652962 4.554018 5.712694 4.720260 6.783761 5.971678 6.899268 3.095998 3.523640 0.000000 3.673001 3.141369 2.934110 4.316127 2.177703 4.535002 3.459043 5.571081 1.095647 5.921112 3.957583 6.743938 2.190051 6.887369 3.457419 3.536982 4.521377 5.153438 5.310580 6.331938 6.464361 6.908969 3.080355 3.514772 5.817438 0.000000 7.387897 5.695366 4.614917 3.461239 4.282098 2.188001 2.953971 3.957300 5.415126 1.095775 3.175445 3.454519 5.528309 2.183105 4.584002 6.978848 8.089580 9.399760 8.088316 10.530886 9.381473 10.526063 5.265832 5.660581 5.053045 6.405118 0.000000 7.320740 5.697218 4.615338 4.282840 3.460946 2.954396 2.188105 5.415403 3.957649 3.175821 1.095728 5.528721 3.454610 4.584344 2.183064 6.951497 8.080553 9.250192 8.252781 10.400450 9.528055 10.527541 5.263210 5.656829 6.405858 5.053283 2.663688 0.000000 6.442664 5.312165 4.816690 3.423362 5.792399 3.915022 5.371320 2.181733 7.187598 3.450137 6.511493 1.095663 8.071552 2.178537 7.779517 6.095068 6.923168 8.152510 6.805380 9.128131 7.947768 9.042081 5.141748 5.441250 2.521355 7.716503 4.352014 6.580058 0.000000 6.171177 5.319609 4.816443 5.791971 3.422752 5.370929 3.914707 7.187328 2.181522 6.511243 3.450174 8.071533 1.095641 7.779429 2.178549 5.986483 6.888441 7.543312 7.455935 8.601557 8.529745 9.051672 5.128629 5.430682 7.717008 2.521929 6.579640 4.351999 9.143139 0.000000 7.789666 6.274735 5.424527 3.907912 5.774321 3.427782 4.790016 3.450028 7.122549 2.177775 5.476095 2.177229 7.594816 1.095849 6.882875 7.388571 8.367004 9.693995 8.224721 10.741306 9.437594 10.630569 5.945216 6.268567 4.356263 7.937795 2.510426 5.144431 2.499267 8.686338 0.000000 7.605875 6.279510 5.424551 5.774444 3.907246 4.790000 3.427561 7.122503 3.450049 5.476218 2.177760 7.595005 2.177252 6.883045 1.095862 7.314474 8.342519 9.276149 8.677871 10.374406 9.847736 10.636023 5.936608 6.259955 7.938369 4.356624 5.144357 2.510429 8.686541 2.499160 7.569411 0.000000 2.508347 3.989651 5.032242 6.258310 5.903811 7.425564 7.243377 6.582233 5.835129 8.689446 8.335261 7.979154 7.142366 8.920595 8.278944 2.651356 2.161276 1.094845 3.429697 2.190923 3.919391 3.449933 4.717664 4.474652 5.945885 4.982839 9.604651 9.350603 8.454070 7.411496 9.976999 9.265170 0.000000 4.058014 2.681748 4.028337 4.453028 4.935296 5.445249 5.696611 4.532381 5.502342 6.354239 6.832859 5.581052 6.663698 6.401407 7.247635 2.832385 2.195648 3.450675 1.096976 3.922699 2.165239 3.434241 4.643374 2.089593 4.161272 5.325673 7.235940 7.575641 6.010364 7.311279 7.312024 8.233489 4.343104 0.000000 4.917539 5.848463 7.144278 8.243875 7.979002 9.409490 9.266743 8.426390 7.858912 10.606073 10.318506 9.742464 9.072103 10.744547 10.219477 4.673126 3.445631 2.174109 3.921969 1.095416 3.441072 2.180371 7.040318 5.978490 7.712715 7.000603 11.524338 11.313656 10.095766 9.243239 11.753351 11.156834 2.527946 5.018007 0.000000 5.835261 5.013437 6.439928 6.935381 7.254087 7.901218 8.076145 6.908613 7.579909 8.756328 9.108783 7.863890 8.664891 8.728926 9.366018 4.749908 3.447045 3.920338 2.175493 3.441360 1.095468 2.179733 6.955994 4.446738 6.405520 7.216376 9.600007 9.857670 8.126869 9.129860 9.558524 10.279015 5.014635 2.484781 4.347607 0.000000 6.170071 6.226335 7.684788 8.505873 8.512489 9.595477 9.598769 8.552096 8.566376 10.627331 10.633722 9.690896 9.707020 10.659867 10.671869 5.439834 3.933993 3.441059 3.441915 2.182176 2.179873 1.095669 7.911622 5.962834 7.891900 7.910251 11.515595 11.519713 9.956444 9.977008 11.572215 11.585413 4.359694 4.335107 2.513896 2.511133 0.000000 C20H15NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,20,21,14,15,12,13,18,19,10,11,8,9,17,6,7,4,5,3,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547592 0.1656889 0.1352334 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= 13203 NPrTT= 68403 LenC2= 11406 LenP2D= 36513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.22D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.624845103008 -899.555349563443 0.069495539565 -899.773517590378 -0.218168026935 -899.841539172038 -0.068021581660 -899.933341119177 -0.091801947139 -899.938270152024 -0.004929032847 -899.939372951713 -0.001102799689 -899.939572116447 -0.000199164734 -899.939581729808 -0.000009613361 -899.939605005470 -0.000023275662 -899.939611072156 -0.000006066686 -899.939606787218 0.000004284938 -899.939612427250 -0.000005640031 -899.939612565381 -0.000000138132 -899.939612567178 -0.000000001797 -899.939612567324 -0.000000000146 -899.939612567360 -0.000000000036 -899.939612567352 0.000000000008 -899.939612567 18 8.953105943440e+02 -5.230781816722e+03 1.866268577728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.87D+02 1.69D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D+02 2.68D+00. 111 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.83D-01 7.55D-02. 111 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.93D-04 1.12D-03. 88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.26D-08 2.95D-05. 12 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.36D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.95D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.000 7.685 247.715 20.552 8.514 147.135 514.505 23.408 478.198 73.143 32.756 314.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4741.500S 2017-07-25T08:15:44.000+02:00 -18.73442 -14.03270 -10.00474 -9.95119 -9.92874 -9.92418 -9.92017 -9.91985 -9.91789 -9.91748 -9.91690 -9.91544 -9.91478 -9.91426 -9.91170 -9.91129 -9.91117 -9.91084 -9.91081 -9.91045 -9.91013 -9.90955 -0.94799 -0.85460 -0.80651 -0.78797 -0.77156 -0.72881 -0.70356 -0.69131 -0.68666 -0.67742 -0.65158 -0.63303 -0.58356 -0.57341 -0.55711 -0.53884 -0.53469 -0.53124 -0.52279 -0.49505 -0.47154 -0.44757 -0.44524 -0.43475 -0.42251 -0.41197 -0.40515 -0.40011 -0.39609 -0.38978 -0.38470 -0.37986 -0.37687 -0.36587 -0.36024 -0.35398 -0.33632 -0.32928 -0.32292 -0.32014 -0.31586 -0.31503 -0.30967 -0.30015 -0.29736 -0.25896 -0.23993 -0.23801 -0.23552 -0.23044 -0.21704 -0.20600 -0.19919 -0.07636 -0.06814 -0.05417 -0.04909 -0.03270 -0.00512 0.00780 0.05654 0.07270 0.08971 0.09450 0.09667 0.09952 0.11370 0.12005 0.12101 0.12573 0.12614 0.13095 0.13132 0.13719 0.13881 0.15875 0.16126 0.16486 0.17697 0.18063 0.18835 0.20178 0.20293 0.20442 0.21070 0.22271 0.22341 0.23440 0.23819 0.24928 0.25438 0.25684 0.26727 0.26915 0.27261 0.27880 0.28200 0.28552 0.28644 0.29360 0.31191 0.31591 0.31736 0.32053 0.32493 0.32979 0.33313 0.34787 0.34908 0.35393 0.35866 0.36361 0.36472 0.36826 0.37022 0.37166 0.37962 0.38142 0.38847 0.39172 0.39435 0.39839 0.40058 0.40518 0.41020 0.41343 0.41439 0.42603 0.42986 0.43872 0.44111 0.44372 0.45876 0.46450 0.46787 0.47543 0.48220 0.48554 0.50784 0.51033 0.51191 0.51980 0.52740 0.53583 0.57230 0.58267 0.58998 0.59978 0.60242 0.60638 0.61036 0.61995 0.63797 0.64020 0.64601 0.65732 0.67441 0.68129 0.68912 0.70968 0.71629 0.76715 0.78224 0.79591 0.81636 0.81704 0.83532 0.84860 0.86284 0.87833 0.90256 0.91483 0.92806 0.93450 0.93929 0.95153 0.95214 0.96520 0.98716 0.99761 1.00245 1.00599 1.02367 1.05154 1.07406 1.09948 1.12085 1.13199 1.15107 1.15928 1.17044 1.18141 1.18733 1.21045 1.22590 1.25309 1.25878 1.27871 1.30692 1.34748 1.40120 1.46329 1.46497 1.48070 1.52696 1.70652 22.26267 22.30970 22.44676 22.49237 22.52093 22.54382 22.57419 22.58424 22.58882 22.61225 22.65369 22.65591 22.66844 22.67408 22.70570 22.72989 22.73260 22.76493 22.79275 22.81030 31.50596 41.56257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.281784 -0.386124 -0.361895 0.273079 0.280153 0.158487 0.151597 -0.427193 -0.424383 -0.389494 -0.388694 -0.236058 -0.236591 -0.233051 -0.232968 0.191740 0.253657 -0.351014 -0.359594 -0.224404 -0.237298 -0.226463 0.284953 0.305789 0.256946 0.258630 0.240688 0.240591 0.228197 0.228200 0.227479 0.227342 0.275131 0.217867 0.233059 0.230365 0.233057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.281784 -0.080335 -0.076942 0.273079 0.280153 0.158487 0.151597 -0.170248 -0.165753 -0.148805 -0.148103 -0.007861 -0.008391 -0.005572 -0.005626 0.191740 0.253657 -0.075882 -0.141726 0.008655 -0.006933 0.006594 0.00000 2.98122348e-02 -1.48757684e-01 -1.44876882e+00 2.93000365e+02 7.68490465e+00 2.47714986e+02 2.05523275e+01 8.51402749e+00 1.47134801e+02 -7.2071 -4.2111 -0.0008 -0.0007 -0.0005 3.3327 14.4139 26.1502 41.0281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2157 26.1387 41.0275 50.4169 89.3092 131.3809 137.7022 158.2115 163.5840 243.1438 251.9522 279.6133 303.5353 380.7212 403.1603 410.9958 413.0376 429.8131 443.4005 475.2983 507.0141 554.7700 569.3002 577.6412 612.0293 614.6599 623.6580 632.7055 668.9405 685.8036 702.7172 727.9760 744.5885 746.6830 764.9047 790.3591 792.3969 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