Gaussian 09 GINC-KIMIK2022 CBGUSER 000261071 EM64L-G09RevD.01 9-Mar-2018 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 312.23689999999976 0 1 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6575.inp" -scrdir="/scratch/" chk=000261071.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 000261071 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 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 12 12 13 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 14 6 9 16 11 14 18 6 7 8 12 10 11 9 15 17 13 14 13 26 27 19 28 29 30 31 20 32 21 22 20 33 34 23 35 24 36 25 37 25 38 39 1.2036 1.2016 1.4057 1.4215 1.467 1.4485 1.4619 1.4429 1.4647 1.3721 1.4487 1.3964 1.4193 1.5018 1.4373 1.3959 1.3993 1.3893 1.4899 1.4042 1.0866 1.0923 1.3948 1.0957 1.106 1.1042 1.106 1.3952 1.0846 1.4068 1.4068 1.4072 1.089 1.091 1.3958 1.0922 1.3959 1.0919 1.3984 1.0898 1.3982 1.0897 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 11 11 14 6 6 7 3 3 5 5 5 10 5 5 9 3 3 8 7 7 13 1 1 4 6 6 13 10 10 12 2 2 4 8 8 19 3 3 3 29 29 30 9 9 20 4 4 21 15 15 20 17 17 19 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 16 16 14 18 18 7 8 8 5 12 12 10 11 11 9 15 15 8 17 17 13 14 14 4 7 7 13 26 26 12 27 27 4 10 10 19 28 28 29 30 31 30 31 31 20 32 32 21 22 22 20 33 33 19 34 34 23 35 35 24 36 36 25 37 37 25 38 38 24 39 39 109.127 124.8504 126.0226 111.1488 124.3813 124.4698 117.2437 107.0542 135.7021 107.9323 129.814 122.2537 120.1097 130.6985 109.1916 107.2064 132.841 119.9526 108.6801 129.91 121.4099 122.3537 109.1071 128.5391 125.3671 129.4694 105.1631 118.6393 121.0709 120.2898 119.3998 120.2266 120.3736 124.4843 130.1274 105.388 118.4472 119.8755 121.6773 110.7934 110.8674 110.8087 107.8612 108.5175 107.879 117.2554 121.6244 121.1202 119.7936 119.8713 120.3351 121.1295 119.6029 119.2676 121.8054 119.1904 119.0042 119.3538 120.8481 119.7927 119.3614 120.85 119.7841 120.652 119.3885 119.9595 120.6432 119.3931 119.9637 119.6539 120.1679 120.1782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 6 6 16 16 6 6 6 9 9 9 14 14 18 18 11 11 18 18 11 11 14 14 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 11 11 5 5 10 10 5 5 15 15 5 5 9 9 3 3 8 8 7 7 14 14 7 7 13 13 6 6 26 26 8 8 28 28 9 9 32 32 4 4 22 22 4 4 21 21 15 15 33 33 18 18 35 35 18 18 36 36 21 21 37 37 22 22 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 9 9 9 9 16 16 16 16 16 16 11 11 11 11 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 12 5 12 8 17 8 17 29 30 31 29 30 31 1 7 1 7 2 10 2 10 21 22 21 22 3 12 3 12 10 11 10 11 9 15 9 15 13 26 13 26 13 14 13 14 1 4 1 4 3 17 3 17 19 28 19 28 20 32 20 32 12 27 12 27 2 4 2 4 10 27 10 27 20 33 20 33 19 34 19 34 23 35 23 35 24 36 24 36 17 34 17 34 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 39 0.0548 -179.9773 179.9312 -0.101 -0.0448 179.9604 -179.9193 0.0859 59.798 179.5251 -60.7154 -120.3464 -0.6194 119.1401 179.6406 -0.1615 -0.2665 179.9313 179.7408 -0.067 -0.3521 179.8401 -157.3375 22.6667 22.7675 -157.2283 179.9508 -0.02 -0.044 179.9852 0.0943 -179.7256 -179.9128 0.2673 0.0167 -179.9419 -179.9766 0.0647 179.9987 0.0085 -0.0375 179.9723 -0.1173 179.7494 179.7381 -0.3951 0.387 -179.8219 -179.448 0.343 0.0164 -179.9884 179.9814 -0.0234 179.976 -0.0056 0.0216 -179.96 -179.9962 -0.0066 0.0096 179.9992 0.0573 -179.9455 -179.7817 0.2155 -179.5063 0.2865 0.3498 -179.8574 0.0189 -179.9784 -179.9908 0.012 -0.0074 -179.9902 179.9739 -0.009 0.005 179.9959 -179.9846 0.0063 -179.8637 -0.7094 0.1321 179.2864 -179.8921 -0.669 0.1121 179.3352 -0.0063 -179.9972 179.9766 -0.0143 -0.2555 179.7766 -179.4189 0.6133 -0.2374 179.801 -179.4688 0.5695 0.1331 -179.8741 -179.8992 0.0936 0.1167 -179.8761 -179.9218 0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 13341 LenP2D= 42416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.71D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00806 0.00966 0.01089 0.01200 0.01234 0.01523 0.01603 0.01644 0.01728 0.01755 0.01779 0.01794 0.01870 0.01903 0.02037 0.02050 0.02063 0.02081 0.02082 0.02086 0.02094 0.02111 0.02113 0.02126 0.02126 0.02128 0.02131 0.02139 0.02145 0.02154 0.02186 0.03828 0.04453 0.07259 0.07454 0.15512 0.15737 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16025 0.16040 0.16096 0.21404 0.22005 0.22008 0.22291 0.22631 0.23272 0.23772 0.24530 0.24711 0.24836 0.24999 0.25000 0.25000 0.25006 0.25021 0.25169 0.25423 0.30701 0.31662 0.32373 0.33026 0.33029 0.33227 0.33391 0.34165 0.34186 0.34557 0.34697 0.34727 0.34842 0.34864 0.34935 0.35138 0.35238 0.35486 0.35774 0.36079 0.36131 0.37436 0.39276 0.40066 0.40475 0.41100 0.41822 0.42285 0.42943 0.43099 0.43275 0.44092 0.44943 0.45461 0.45633 0.45886 0.46004 0.46122 0.46339 0.46718 0.47542 0.50749 0.74108 1.03579 RFO step: Lambda=-1.25223729D-06. 1 2 3 0.00162158 0.00000144 0.00000000 0.00000191 0.00000170 0.00000170 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 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 2.37790 2.37204 2.64276 2.67366 2.76416 2.71769 2.73842 2.71789 2.74393 2.65593 2.74712 2.67385 2.67617 2.82000 2.72022 2.67621 2.66433 2.66427 2.80671 2.67078 2.06790 2.06763 2.66379 2.06752 2.08960 2.07867 2.08973 2.66923 2.06863 2.67948 2.67921 2.68889 2.06894 2.07078 2.66592 2.06373 2.66599 2.06377 2.67135 2.07009 2.67130 2.07009 2.06994 1.89962 2.17386 2.20971 1.92791 2.17902 2.17626 2.03492 1.86545 2.38282 1.89674 2.23845 2.14799 2.09930 2.28970 1.89418 1.86157 2.32966 2.09195 1.90139 2.25863 2.12316 2.14018 1.90083 2.24217 2.18861 2.24184 1.85274 2.07088 2.11056 2.10175 2.07310 2.09399 2.11610 2.18997 2.24408 1.84911 2.06997 2.08542 2.12779 1.93678 1.91217 1.93747 1.88878 1.89810 1.88926 2.05089 2.13241 2.09988 2.09212 2.09505 2.09602 2.10958 2.08976 2.08385 2.12081 2.07874 2.08363 2.08816 2.09537 2.09955 2.08812 2.09545 2.09951 2.10454 2.08202 2.09662 2.10462 2.08207 2.09648 2.08482 2.09921 2.09915 0.00117 -3.14072 3.14116 -0.00073 -0.00072 3.14043 -3.14067 0.00048 1.04812 3.13272 -1.06485 -2.09536 -0.01076 2.07486 3.14134 -0.00370 -0.00003 3.13811 -3.13289 0.00208 0.00848 -3.13973 -2.51814 0.62296 0.62371 -2.51838 3.14031 -0.00099 -0.00116 3.14072 0.00285 -3.13870 -3.13890 0.00273 0.00071 -3.13885 -3.14074 0.00289 3.14109 0.00021 -0.00085 3.14146 -0.00303 3.13887 3.13853 -0.00275 0.00034 -3.13767 -3.14122 0.00396 -0.00001 -3.14121 3.13988 -0.00131 3.14058 0.00016 0.00124 -3.13919 -3.14070 0.00007 0.00040 3.14117 0.00109 -3.14042 -3.14088 0.00079 3.13518 0.00048 -0.00608 -3.14078 0.00081 -3.14086 -3.14149 0.00002 -0.00032 -3.14127 3.14008 -0.00087 0.00055 3.14140 -3.14024 0.00062 -3.13624 -0.01060 0.00584 3.13149 -3.13601 -0.00968 0.00509 3.13142 -0.00060 -3.14146 3.14036 -0.00049 -0.01123 3.13567 -3.13684 0.01007 -0.01082 3.13611 -3.13710 0.00982 0.00559 -3.13604 -3.14135 0.00020 0.00552 -3.13603 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0.00014 -0.00001 -0.00013 -0.00039 -0.00003 -0.00028 -0.00016 -0.00014 -0.00026 -0.00024 -0.00017 -0.00008 0.00001 0.00010 0.00012 0.00010 0.00033 0.00031 -0.00102 -0.00052 -0.00125 -0.00075 0.00012 0.00006 0.00011 0.00004 -0.00006 -0.00004 -0.00004 -0.00002 -0.00010 -0.00005 -0.00002 0.00003 -0.00004 -0.00010 -0.00002 -0.00008 0.00069 0.00025 0.00067 0.00023 -0.00003 0.00004 -0.00011 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00017 0.00044 -0.00048 -0.00021 -0.00044 -0.00011 0.00021 0.00054 0.00000 -0.00003 0.00001 -0.00002 0.00036 0.00012 0.00009 -0.00015 0.00019 0.00002 -0.00015 -0.00031 0.00003 -0.00020 0.00027 0.00004 -0.00031 -0.00007 -0.00014 0.00009 -0.00018 -0.00011 -0.00033 -0.00018 -0.00004 0.00056 0.00073 0.00028 -0.00014 0.00027 0.00020 0.00022 -0.00074 0.00013 -0.00009 0.00018 0.00015 0.00016 -0.00008 0.00032 0.00010 0.00003 0.00024 -0.00005 -0.00003 -0.00005 -0.00003 0.00016 0.00019 0.00040 0.00046 0.00024 0.00007 0.00007 0.00014 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-0.00022 -0.00004 -0.00002 0.00016 -0.00004 -0.00019 0.00005 -0.00010 -0.00237 -0.00015 -0.00248 -0.00026 0.00017 0.00009 0.00012 0.00005 -0.00011 -0.00006 -0.00005 0.00000 -0.00011 -0.00006 -0.00002 0.00003 0.00006 -0.00016 0.00024 0.00002 0.00026 0.00042 0.00010 0.00025 -0.00003 0.00019 -0.00021 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00006 -0.00002 0.00019 0.00039 -0.00056 -0.00037 -0.00053 -0.00026 0.00022 0.00050 0.00000 -0.00003 0.00001 -0.00003 0.00044 0.00018 0.00024 -0.00002 0.00024 0.00005 -0.00003 -0.00022 0.00002 -0.00024 0.00028 0.00002 -0.00037 -0.00010 -0.00018 0.00009 2.37772 2.37193 2.64243 2.67348 2.76412 2.71824 2.73915 2.71817 2.74379 2.65620 2.74732 2.67407 2.67543 2.82013 2.72013 2.67639 2.66449 2.66443 2.80663 2.67111 2.06801 2.06767 2.66403 2.06747 2.08957 2.07862 2.08971 2.66939 2.06882 2.67988 2.67967 2.68912 2.06901 2.07085 2.66606 2.06360 2.66616 2.06357 2.67144 2.07019 2.67141 2.07020 2.07008 1.89964 2.17364 2.20990 1.92720 2.17959 2.17640 2.03502 1.86533 2.38283 1.89687 2.23846 2.14785 2.09937 2.28954 1.89428 1.86150 2.32978 2.09191 1.90143 2.25845 2.12330 2.14025 1.90099 2.24194 2.18909 2.24112 1.85296 2.07081 2.11110 2.10127 2.07306 2.09448 2.11565 2.19033 2.24349 1.84934 2.06995 2.08569 2.12755 1.93672 1.91224 1.93739 1.88884 1.89805 1.88932 2.05089 2.13256 2.09974 2.09215 2.09563 2.09541 2.10963 2.08963 2.08393 2.12070 2.07867 2.08381 2.08845 2.09537 2.09926 2.08835 2.09553 2.09920 2.10476 2.08181 2.09660 2.10488 2.08185 2.09644 2.08444 2.09940 2.09935 0.00105 -3.14067 3.14099 -0.00073 -0.00075 3.14048 -3.14065 0.00059 1.04823 3.13291 -1.06457 -2.09531 -0.01063 2.07507 -3.13918 -0.00317 0.00182 3.13782 -3.13332 0.00149 0.00887 -3.13950 -2.52041 0.62144 0.62050 -2.52084 3.14052 -0.00096 -0.00094 3.14077 0.00284 -3.13883 -3.13894 0.00258 0.00047 -3.13903 -3.14095 0.00273 3.14087 0.00016 -0.00087 -3.14157 -0.00307 3.13868 3.13858 -0.00285 -0.00204 -3.13782 3.13948 0.00370 0.00016 -3.14111 3.14000 -0.00127 3.14048 0.00009 0.00119 -3.13919 -3.14081 0.00001 0.00038 3.14121 0.00115 -3.14058 -3.14063 0.00081 3.13544 0.00090 -0.00598 -3.14052 0.00078 -3.14067 3.14149 0.00004 -0.00029 -3.14125 3.14006 -0.00090 0.00054 3.14143 -3.14029 0.00059 -3.13605 -0.01021 0.00528 3.13112 -3.13654 -0.00994 0.00531 3.13191 -0.00060 -3.14149 3.14037 -0.00052 -0.01079 3.13585 -3.13659 0.01005 -0.01057 3.13616 -3.13714 0.00960 0.00561 -3.13629 -3.14107 0.00021 0.00515 -3.13613 3.14156 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000056 0.007363 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342926e-06 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 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 12 12 13 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 14 6 9 16 11 14 18 6 7 8 12 10 11 9 15 17 13 14 13 26 27 19 28 29 30 31 20 32 21 22 20 33 34 23 35 24 36 25 37 25 38 39 1.2583 1.2552 1.3985 1.4148 1.4627 1.4381 1.4491 1.4382 1.452 1.4055 1.4537 1.4149 1.4162 1.4923 1.4395 1.4162 1.4099 1.4099 1.4852 1.4133 1.0943 1.0941 1.4096 1.0941 1.1058 1.1 1.1058 1.4125 1.0947 1.4179 1.4178 1.4229 1.0948 1.0958 1.4107 1.0921 1.4108 1.0921 1.4136 1.0954 1.4136 1.0954 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 9 11 11 14 6 6 7 3 3 5 5 5 10 5 5 9 3 3 8 7 7 13 1 1 4 6 6 13 10 10 12 2 2 4 8 8 19 3 3 3 29 29 30 9 9 20 4 4 21 15 15 20 17 17 19 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 16 16 14 18 18 7 8 8 5 12 12 10 11 11 9 15 15 8 17 17 13 14 14 4 7 7 13 26 26 12 27 27 4 10 10 19 28 28 29 30 31 30 31 31 20 32 32 21 22 22 20 33 33 19 34 34 23 35 35 24 36 36 25 37 37 25 38 38 24 39 39 108.8401 124.5528 126.607 110.4609 124.8488 124.6903 116.5922 106.8825 136.5252 108.6753 128.2537 123.071 120.2811 131.1903 108.5287 106.6602 133.4799 119.8598 108.9418 129.4102 121.648 122.6231 108.9098 128.4672 125.3979 128.4478 106.154 118.6525 120.9262 120.4213 118.7799 119.9767 121.2434 125.4762 128.5764 105.9461 118.6008 119.4858 121.9133 110.9694 109.5591 111.0088 108.219 108.7534 108.2464 117.5076 122.1783 120.3141 119.8694 120.0373 120.0933 120.87 119.7343 119.3957 121.5137 119.1033 119.383 119.6428 120.0557 120.2951 119.6404 120.0604 120.2933 120.5812 119.2907 120.1273 120.5861 119.2936 120.1196 119.4516 120.2761 120.2723 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 16 16 6 6 16 16 6 6 6 9 9 9 14 14 18 18 11 11 18 18 11 11 14 14 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 11 11 5 5 10 10 5 5 15 15 5 5 9 9 3 3 8 8 7 7 14 14 7 7 13 13 6 6 26 26 8 8 28 28 9 9 32 32 4 4 22 22 4 4 21 21 15 15 33 33 18 18 35 35 18 18 36 36 21 21 37 37 22 22 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 9 9 9 9 16 16 16 16 16 16 11 11 11 11 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 12 5 12 8 17 8 17 29 30 31 29 30 31 1 7 1 7 2 10 2 10 21 22 21 22 3 12 3 12 10 11 10 11 9 15 9 15 13 26 13 26 13 14 13 14 1 4 1 4 3 17 3 17 19 28 19 28 20 32 20 32 12 27 12 27 2 4 2 4 10 27 10 27 20 33 20 33 19 34 19 34 23 35 23 35 24 36 24 36 17 34 17 34 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 0.0671 -179.9503 179.9754 -0.042 -0.0414 179.9334 -179.9474 0.0275 60.0527 179.4914 -61.0115 -120.0553 -0.6167 118.8804 -180.0147 -0.2122 -0.0019 179.8007 -179.5012 0.1194 0.486 -179.8934 -144.2786 35.6931 35.736 -144.2923 179.9267 -0.057 -0.0666 179.9497 0.1634 -179.8344 -179.8459 0.1563 0.0404 -179.8431 -179.9509 0.1657 179.971 0.0119 -0.0486 -180.0078 -0.1737 179.8442 179.8246 -0.1575 0.0193 -179.7752 180.0213 0.2268 -0.0006 -179.9778 179.9019 -0.0753 179.9423 0.0089 0.071 -179.8623 -179.9491 0.0037 0.023 179.9758 0.0625 -179.933 -179.9591 0.0454 179.6324 0.0276 -0.3484 -179.9532 0.0465 -179.958 180.0058 0.0014 -0.0181 -179.9818 179.9136 -0.0501 0.0314 179.9892 -179.9223 0.0354 -179.6935 -0.6071 0.3349 179.4212 -179.6799 -0.5547 0.2917 179.4169 -0.0345 -179.9921 179.9293 -0.0283 -0.6434 179.6608 -179.7275 0.5767 -0.6197 179.6858 -179.7428 0.5626 0.3205 -179.682 -179.9863 0.0112 0.3161 -179.6814 180.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85921 0.97027 0.84635 1.32699 1.08400 1.00833 0.41898 0.18628 0.35720 1.13243 0.85921 0.97352 0.83554 1.21782 1.19247 1.00490 0.29904 0.29880 0.35182 1.15912 0.83109 0.81510 0.73252 0.96043 0.96229 1.17107 0.08292 0.09397 0.42285 1.15925 0.83092 0.82068 0.77299 0.96599 0.96984 1.13114 0.14369 0.12134 0.46352 1.17425 0.81365 0.74917 0.45913 0.93851 0.90286 0.80181 -0.11755 -0.07652 0.21333 1.17435 0.81383 0.76219 0.32609 0.81954 0.95792 0.80855 0.01135 -0.08733 0.20399 1.17424 0.81364 0.74381 0.51933 0.93294 0.91238 0.80122 -0.08295 -0.11248 0.22741 1.17424 0.81375 0.74824 0.43887 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0.02044 0.23971 1.17433 0.81405 0.75199 0.54428 0.91185 0.94142 0.78599 0.01839 0.18888 0.22538 1.17432 0.81405 0.75190 0.54285 0.95155 0.90132 0.78689 0.09228 0.11476 0.22683 1.17438 0.81410 0.75505 0.52233 0.93187 0.90745 0.78377 0.09037 0.03795 0.22142 1.17438 0.81410 0.75498 0.52215 0.91729 0.92191 0.78406 -0.02938 0.15799 0.22112 1.17438 0.81414 0.75538 0.51867 0.93685 0.90197 0.78510 0.13092 0.02798 0.20360 0.51772 0.22993 0.51257 0.22119 0.50712 0.19144 0.50953 0.24722 0.50998 0.24818 0.50952 0.24700 0.51994 0.24394 0.51823 0.24814 0.51797 0.25310 0.50978 0.20542 0.51028 0.20675 0.51885 0.25135 0.51892 0.25173 0.51985 0.24882 5.8092 -1.4430 -0.0105 5.9858 -112.2218 -134.0633 -148.2578 -14.8415 -1.4724 -2.9867 19.2925 -2.5490 -16.7435 -14.8415 -1.4724 -2.9867 95.4505 7.6983 -0.0931 50.8020 -2.9028 12.3994 -7.7914 -7.4689 -5.2352 14.4594 -8876.0998 -2590.4551 -206.9695 -162.4423 -75.1361 -2.3071 13.3151 27.1659 34.2509 -1988.1094 -1910.9152 -531.7590 -52.2575 29.9288 23.5125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736784 0.000000 5.443545 6.601930 0.000000 2.397521 2.405586 5.951151 0.000000 3.201101 4.857933 2.316159 3.726886 0.000000 4.614798 5.205027 1.398489 4.704497 1.452026 0.000000 2.479010 3.580952 3.613931 2.342928 1.405455 2.431197 0.000000 3.492717 6.225787 2.322947 4.770944 1.453715 2.334027 2.655918 0.000000 4.924720 7.132108 1.414840 5.998910 2.320615 2.288113 3.719512 1.439478 0.000000 3.583986 2.471149 4.156342 2.342750 2.447057 2.770559 1.416169 3.875527 4.672280 0.000000 1.258328 3.577584 4.953130 1.438138 2.639061 3.885074 1.492279 3.445331 4.765989 2.361264 0.000000 5.311927 4.539617 2.531428 4.728317 2.520448 1.414940 2.854147 3.693600 3.669333 2.429784 4.320568 0.000000 4.887039 3.147378 3.771074 3.722354 2.885055 2.432545 2.479124 4.302450 4.681769 1.409869 3.714463 1.413317 0.000000 3.581720 1.255230 5.613530 1.449109 3.694628 4.241641 2.361101 5.016793 6.002820 1.485245 2.371744 3.854011 2.607470 0.000000 3.217438 6.965810 3.656010 5.113191 2.636684 3.736836 3.448635 1.416187 2.471358 4.829378 3.678190 5.061422 5.510816 5.713345 0.000000 6.895114 7.572446 1.462728 7.236236 3.729658 2.532933 4.937854 3.743852 2.570906 5.231500 6.341916 3.105562 4.509711 6.716639 5.004249 0.000000 5.874791 8.516146 2.553910 7.247123 3.669144 3.667178 5.039387 2.487914 1.409905 6.066748 5.933013 5.009029 6.081999 7.363694 2.884481 3.183333 0.000000 2.992851 3.000466 7.353327 1.438244 5.087740 6.133431 3.740013 5.994882 7.300974 3.738327 2.549627 6.150444 5.074629 2.557505 6.105553 8.662158 8.482387 0.000000 4.514091 8.363968 4.204768 6.515126 3.848548 4.686819 4.819885 2.429787 2.807685 6.170811 5.077860 6.085817 6.725262 7.113894 1.409617 5.326099 2.474040 7.462288 0.000000 5.680200 9.040924 3.777324 7.444035 4.241067 4.655224 5.463661 2.817716 2.413001 6.684416 6.036345 6.060374 6.960095 7.823203 2.463720 4.579804 1.412495 8.529089 1.422898 0.000000 4.275471 2.980777 8.316988 2.471903 6.131392 7.032136 4.751908 7.141550 8.391000 4.442803 3.749569 6.843557 5.627167 3.060879 7.333122 9.551351 9.616933 1.417921 8.695475 9.729207 0.000000 2.976144 4.282123 7.962181 2.473871 5.660898 6.862298 4.451934 6.317584 7.701433 4.756153 3.060321 7.078581 6.132053 3.760045 6.148897 9.338861 8.752842 1.417775 7.407072 8.600397 2.456939 0.000000 5.236587 4.247396 9.667808 3.759932 7.440152 8.404664 6.075631 8.361848 9.663799 5.836226 4.939938 8.246707 7.023757 4.441212 8.407576 10.929821 10.841419 2.445277 9.725630 10.846595 1.410742 2.826558 0.000000 4.245155 5.241203 9.365015 3.761205 7.058340 8.263397 5.844534 7.671751 9.072890 6.077600 4.440728 8.442303 7.433465 4.947948 7.399850 10.745040 10.084602 2.445152 8.595837 9.849108 2.826449 1.410779 2.441644 0.000000 5.232350 5.235199 10.143624 4.269543 7.848317 8.955323 6.542945 8.601376 9.974988 6.539538 5.227021 8.964772 7.826181 5.231068 8.444368 11.478463 11.059554 2.831300 9.688561 10.908017 2.453099 2.453168 1.413618 1.413593 0.000000 6.402061 5.292572 2.847667 5.761318 3.509596 2.188840 3.948372 4.518480 4.189139 3.428102 5.412939 1.094288 2.182009 4.774471 5.925329 2.869811 5.400166 7.166429 6.820637 6.598118 7.781822 8.129800 9.185523 9.481444 9.959748 0.000000 5.757944 2.970530 4.702858 4.232747 3.978655 3.436815 3.461273 5.395295 5.717113 2.174029 4.530478 2.190605 1.094145 2.888499 6.600648 5.237021 7.103966 5.445888 7.819210 8.030184 5.772147 6.603481 7.129927 7.816670 8.052592 2.534933 0.000000 2.341316 6.598829 4.497138 4.511163 2.956780 4.288476 3.317625 2.174369 3.461162 4.732197 3.092117 5.477168 5.658180 5.350169 1.094082 5.911319 3.978458 5.323225 2.194220 3.465619 6.577577 5.228674 7.555825 6.418806 7.494748 6.444111 6.713490 0.000000 7.307480 7.577840 2.126020 7.451481 4.152954 2.869931 5.234374 4.344562 3.291254 5.353591 6.666750 3.120790 4.490833 6.815738 5.632162 1.105768 3.937111 8.879332 6.016069 5.305591 9.768779 9.553646 11.148223 10.961971 11.697945 2.687105 5.093803 6.488539 0.000000 7.440814 8.572448 2.104008 8.053980 4.401657 3.416843 5.717916 4.060354 2.676549 6.178601 7.040009 4.171036 5.560361 7.656341 5.128312 1.099986 2.756999 9.457247 5.151572 4.157110 10.408228 10.039943 11.765594 11.441839 12.243915 3.967924 6.324412 6.137535 1.786970 0.000000 7.311358 7.589485 2.126563 7.458244 4.156115 2.876606 5.240535 4.341703 3.285393 5.362876 6.672538 3.133837 4.503162 6.824660 5.626195 1.105840 3.925935 8.885208 6.006363 5.293750 9.642218 9.691993 11.039045 11.081085 11.702261 2.703782 5.107739 6.483551 1.797736 1.787337 0.000000 6.935826 9.287267 2.895911 8.188516 4.516283 4.212975 5.917100 3.490454 2.197729 6.817133 6.920801 5.426371 6.639782 8.184440 3.979010 2.992518 1.094672 9.467334 3.463320 2.180442 10.570567 9.788733 11.826924 11.135286 12.090965 5.611025 7.596870 5.073039 3.721812 2.224434 3.708345 0.000000 4.834085 9.056675 5.298859 7.038956 4.782976 5.731149 5.599820 3.425464 3.902302 6.993853 5.612102 7.114883 7.667076 7.801590 2.171769 6.409702 3.455376 7.826880 1.094837 2.180046 9.074217 7.601578 9.991010 8.678627 9.820640 7.885630 8.759645 2.531100 7.093813 6.186616 7.083160 4.352687 0.000000 6.651736 10.135329 4.700847 8.504302 5.334899 5.686769 6.556784 3.913396 3.408493 7.779391 7.085716 7.077654 8.027542 8.915135 3.448054 5.302519 2.168322 9.550991 2.180709 1.095809 10.760711 9.556590 11.845649 10.766172 11.855408 7.546955 9.089507 4.363942 6.017640 4.693816 6.003927 2.498036 2.497940 0.000000 4.761437 2.441364 8.141808 2.698133 6.095076 6.815158 4.731135 7.228897 8.372296 4.166427 4.019242 6.453931 5.177647 2.791774 7.595726 9.281090 9.655102 2.180416 8.976924 9.902341 1.092076 3.446270 2.176508 3.918509 3.442700 7.312705 5.180070 6.954399 9.493534 10.192246 9.258984 10.549634 9.453633 10.957176 0.000000 2.437704 4.768993 7.485625 2.701472 5.224910 6.500580 4.181199 5.706739 7.098810 4.741119 2.796654 6.889431 6.111539 4.032678 5.417302 8.888918 8.064604 2.180356 6.614261 7.830653 3.446349 1.092101 3.918643 2.176542 3.442758 7.956647 6.715802 4.481856 9.098901 9.513791 9.348596 9.112236 6.765184 8.753379 4.348703 0.000000 6.236682 4.707935 10.456165 4.637676 8.284116 9.164081 6.912491 9.262534 10.527272 6.536653 5.873286 8.896643 7.621816 5.112119 9.364406 11.668323 11.731429 3.434812 10.688657 11.782447 2.168487 3.921988 1.095447 3.436996 2.180096 9.779930 7.605364 8.537900 11.885254 12.538096 11.699051 12.695195 10.972259 12.788918 2.497632 5.014073 0.000000 4.707587 6.241252 9.953572 4.639585 7.666348 8.932536 6.548246 8.130048 9.545395 6.917266 5.114626 9.217560 8.284841 5.882593 7.702878 11.358779 10.461060 3.434702 8.797609 10.103279 3.921879 2.168550 3.436947 1.095445 2.179990 10.270502 8.724489 6.679006 11.572859 11.992919 11.769661 11.528078 8.761952 10.959174 5.013938 2.497697 4.346569 0.000000 6.229366 6.231275 11.228635 5.364910 8.928212 10.048470 7.632956 9.643835 11.030583 7.629227 6.299056 10.056130 8.904121 6.302483 9.421980 12.569836 12.087146 3.926667 10.627381 11.881705 3.445191 3.445222 2.181623 2.181560 1.095367 11.045612 9.097160 8.440431 12.789898 13.327063 12.793813 13.129155 10.693843 12.803755 4.347383 4.347373 2.515697 2.515481 0.000000 0.4873511 0.1277347 0.1024802 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= 264 264 265 265 265 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 13308 LenP2D= 42235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.87D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 265 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1066.82213467446 -1066.65179454142 0.170340133045 -1067.12966449544 -0.477869954024 -1067.19305053591 -0.063386040472 -1067.23930470002 -0.046254164111 -1067.24669023862 -0.007385538593 -1067.24787094633 -0.001180707708 -1067.24792738943 -0.000056443100 -1067.24793875180 -0.000011362375 -1067.24802095864 -0.000082206837 -1067.24802014292 0.000000815717 -1067.24802146023 -0.000001317312 -1067.24802150424 -0.000000044006 -1067.24802155680 -0.000000052562 -1067.24802155994 -0.000000003144 -1067.24802156010 -0.000000000153 -1067.24802156010 -0.000000000005 -1067.24802156017 -0.000000000071 -1067.24802156 18 1.062921454938e+03 -6.447615436709e+03 2.336088449796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28552561e+00 -5.67737821e-01 -4.12840011e-03 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 8 8 7 7 6 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 0.007828209 0.078940607 0.000848230 -0.049258916 -0.062299498 -0.000868193 0.001122323 0.001044033 0.000001065 -0.000221844 0.002230384 -0.000027361 0.027779237 -0.003016927 -0.000067481 0.006192901 0.021016875 0.000144460 -0.025820821 -0.004300102 0.000031015 0.002877896 -0.012867224 -0.000124730 -0.009198709 -0.011107718 -0.000090972 -0.009595245 0.013520691 0.000090234 -0.007855613 -0.084140280 -0.000427626 0.005931578 -0.006542129 -0.000107557 -0.002260462 -0.013571294 -0.000057234 0.050471211 0.062034803 0.000332855 -0.013056056 0.008603660 0.000084430 -0.000753701 -0.000891569 0.000009810 0.002983521 -0.010122700 -0.000087840 0.016796687 -0.007254342 -0.000061917 -0.000534800 0.011232636 0.000099879 0.008093718 0.010097787 0.000051688 0.000361539 -0.010774447 0.005451142 0.007800205 0.007233789 -0.005376657 -0.007472386 -0.004513071 0.002699635 -0.001875233 0.008457865 -0.002696215 -0.009948401 0.004005327 0.000077862 0.003105155 -0.004447182 -0.000034953 -0.001133890 -0.001271248 0.000012987 0.001537830 -0.000588269 0.000018548 -0.000096301 -0.000036552 -0.000088850 -0.003670161 0.000649084 0.000006369 -0.000060052 -0.000082428 0.000107809 0.006857782 -0.001348348 -0.000010670 -0.000389279 0.004029076 0.000043626 0.002833003 0.001872067 0.000013858 0.000259336 0.002068444 -0.000564829 -0.001099337 -0.001473423 0.000551897 -0.002852280 -0.002346442 0.001428109 -0.000376882 0.003738847 -0.001432647 -0.005301761 0.002219217 0.000020225 0.084140280 0.016217154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.26114367142 -1067.26130326786 -0.000159596444 -1067.26129103316 0.000012234699 -1067.26130526805 -0.000014234889 -1067.26141568355 -0.000110415496 -1067.26141553107 0.000000152476 -1067.26141616723 -0.000000636158 -1067.26141625140 -0.000000084169 -1067.26141634094 -0.000000089543 -1067.26141634261 -0.000000001661 -1067.26141634296 -0.000000000356 -1067.26141634297 -0.000000000005 -1067.26141634303 -0.000000000061 -1067.26141634 13 1.062025243935e+03 -6.418434899598e+03 2.322015137061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766941 -18.764480 -14.068083 -14.058411 -10.026441 -10.022781 -9.967350 -9.959408 -9.958811 -9.951735 -9.938700 -9.938304 -9.932936 -9.931691 -9.930177 -9.923176 -9.920340 -9.918256 -9.909878 -9.907814 -9.904629 -9.904521 -9.904008 -9.903868 -9.903522 -0.982137 -0.965389 -0.927320 -0.883875 -0.806501 -0.785478 -0.774073 -0.739998 -0.726979 -0.694286 -0.677478 -0.675053 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0.335210 0.335973 0.339119 0.342285 0.345920 0.348224 0.351667 0.358473 0.362284 0.364421 0.370574 0.372920 0.379034 0.384409 0.387552 0.391310 0.397832 0.398608 0.399802 0.408213 0.415817 0.416771 0.418714 0.425403 0.435426 0.437265 0.444365 0.446426 0.451861 0.465243 0.469791 0.475063 0.478402 0.489505 0.496600 0.504395 0.510417 0.532266 0.538959 0.545856 0.550333 0.571949 0.575895 0.596889 0.604608 0.609752 0.617865 0.625607 0.631484 0.635779 0.638103 0.639443 0.656834 0.663195 0.680350 0.686008 0.689524 0.712909 0.715501 0.744570 0.754474 0.769637 0.792283 0.798322 0.811537 0.833700 0.861075 0.884750 0.891386 0.909962 0.917038 0.923355 0.928117 0.937965 0.945260 0.958316 0.970045 0.976959 0.980850 0.985014 1.004474 1.013238 1.040565 1.042459 1.046505 1.056705 1.066256 1.086351 1.107413 1.119515 1.121857 1.134451 1.149918 1.171849 1.187607 1.196237 1.221376 1.240373 1.251401 1.260712 1.265807 1.288767 1.327855 1.385491 1.414245 1.456533 1.460727 1.507142 1.528249 1.690431 1.767121 22.243468 22.329645 22.443223 22.516081 22.521627 22.545956 22.548802 22.560300 22.571151 22.574655 22.601445 22.621881 22.634507 22.663687 22.678453 22.679225 22.717748 22.745957 22.774581 22.786019 22.822152 31.519871 31.530162 41.538990 41.569586 29.116619 29.116795 22.045239 22.044355 15.955165 15.955257 15.953322 15.953392 15.957155 15.956868 15.950375 15.951701 15.954674 15.954392 15.950957 15.951974 15.954669 15.956302 15.954222 15.955803 15.955783 15.955337 15.954683 15.954632 15.956280 2.396635 2.660033 1.810487 2.183420 1.575418 1.542509 1.529420 1.560028 1.614133 1.638915 1.675379 1.616724 1.700491 1.691146 1.846794 1.668253 1.570202 1.573940 1.504672 1.540756 1.571849 1.373915 1.497437 1.427879 1.317113 1.527195 1.350894 1.049207 1.460997 1.232747 1.476364 1.736513 1.260017 1.457152 1.546163 1.407997 1.461067 1.895950 1.077298 1.465843 1.484600 1.757285 1.671459 1.545380 1.068838 1.220682 1.399215 1.440294 1.454187 1.368101 1.292288 1.179373 1.765901 1.287425 2.149291 1.379885 2.417004 1.300646 1.475654 1.496205 1.926881 1.565837 1.533264 1.428363 1.540201 1.589579 1.841860 2.102667 1.290169 1.479898 1.302189 1.784925 1.288960 1.474899 1.704414 1.462015 1.939871 1.211021 1.385733 1.885399 1.333711 1.338260 1.256356 1.080901 1.565850 1.427721 1.813606 1.463487 1.445230 1.664098 1.475633 1.824531 1.390442 1.667041 1.432222 1.668947 1.601007 1.291858 1.358489 1.207657 1.393814 1.620083 1.776644 1.536198 1.376095 1.356754 1.540919 1.359609 1.249832 2.099749 1.556913 1.524739 1.950051 1.434151 1.659598 2.452329 1.816925 1.651673 1.575586 1.723897 1.763595 1.357917 1.732195 1.806420 2.154223 1.769438 1.845651 1.485688 1.442141 1.675983 1.597858 1.749795 1.731789 1.864689 1.969116 2.012183 1.971141 1.847340 1.727697 2.195504 2.301919 1.766873 1.722440 1.929959 1.964480 2.157119 2.055798 2.374223 1.811692 1.813567 2.244179 1.912586 1.792362 2.306034 2.226077 2.586397 1.847141 2.046591 1.868952 2.609133 2.795061 2.104407 2.464856 2.370936 2.841810 2.947109 2.864427 2.010503 1.842659 2.297847 2.247080 2.203813 2.348056 2.493164 2.941709 2.696093 2.645113 2.700981 2.405665 2.492151 2.494917 2.488604 2.611177 2.562549 2.719771 2.740415 2.919354 2.848691 2.920861 2.713684 2.967559 2.819118 2.877330 2.890587 2.960430 2.833435 2.799366 2.853159 2.757140 2.566557 2.706271 2.976028 2.905029 2.874971 2.886785 2.815104 2.904656 2.796894 2.714135 2.944222 2.572319 2.708822 2.815919 3.050039 2.858534 2.951759 2.944015 2.759103 2.916847 2.712088 3.019969 2.980912 3.586965 3.019803 3.410668 4.176486 5.141253 5.188118 57.411287 57.408408 57.407504 57.402551 57.396128 57.408544 57.410206 57.406429 57.408875 57.402879 57.405261 57.408182 57.392370 57.399954 57.397325 57.399919 57.395919 57.396013 57.382026 57.387082 57.390028 80.072454 80.070998 105.843271 105.841122 1.062025243935D+03 PT4012S Fri Mar 9 02:16:24 2018 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 O O N N C 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 -0.190022 -0.165541 -0.231358 -0.379361 0.141377 0.209515 0.070468 0.154597 0.215052 0.160528 0.091112 -0.369914 -0.410653 0.047496 -0.354306 -0.653500 -0.380622 0.473058 -0.277486 -0.216359 -0.356545 -0.356766 -0.238696 -0.238616 -0.248993 0.252355 0.266243 0.301441 0.243249 0.241844 0.243478 0.236119 0.233634 0.228931 0.284801 0.282972 0.229797 0.229343 0.231325 0.00000 -10.02278 -9.96735 -9.95941 -9.95881 -9.95174 -9.93870 -9.93830 -9.93294 -9.93169 -9.93018 -9.92318 -9.92034 -9.91826 -9.90988 -9.90781 -9.90463 -9.90452 -9.90401 -9.90387 -9.90352 -0.98214 -0.96539 -0.92732 -0.88387 -0.80650 -0.78548 -0.77407 -0.74000 -0.72698 -0.69429 -0.67748 -0.67505 -0.67344 -0.65060 -0.61497 -0.60150 -0.57907 -0.56304 -0.54950 -0.53621 -0.53341 -0.50540 -0.49112 -0.47691 -0.47533 -0.44615 -0.44000 -0.43950 -0.43905 -0.42674 -0.41876 -0.40484 -0.40342 -0.39715 -0.39144 -0.38977 -0.38357 -0.37899 -0.37508 -0.37391 -0.36740 -0.36055 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85914 0.97472 0.86859 1.32645 1.04478 1.00201 0.43105 0.20856 0.36828 1.13254 0.85913 0.97805 0.85805 1.21053 1.16002 0.99917 0.32347 0.30837 0.36324 1.15911 0.83108 0.81613 0.72488 0.96556 0.96652 1.16876 0.08427 0.09039 0.41961 1.15923 0.83093 0.82106 0.76351 0.96999 0.96948 1.13610 0.13611 0.10781 0.46302 1.17427 0.81369 0.74775 0.47289 0.92676 0.90160 0.80149 -0.11680 -0.08751 0.21363 1.17434 0.81384 0.76135 0.33945 0.82234 0.95528 0.80928 0.01186 -0.09209 0.20568 1.17426 0.81368 0.74345 0.52612 0.92296 0.91088 0.80038 -0.08993 -0.12737 0.22887 1.17427 0.81378 0.74666 0.45973 0.88306 0.93147 0.82110 -0.12228 -0.08924 0.22518 1.17435 0.81381 0.76139 0.34103 0.96111 0.80895 0.81439 -0.08023 -0.01826 0.20969 1.17425 0.81375 0.74317 0.51049 0.89534 0.92894 0.81559 -0.06715 -0.21877 0.23544 1.17453 0.81375 0.78823 0.26459 0.87101 0.87697 0.73643 0.15939 0.08272 0.16435 1.17431 0.81409 0.74547 0.55279 0.92651 0.91963 0.78723 0.07405 0.10532 0.26155 1.17437 0.81400 0.75051 0.59441 0.91590 0.94929 0.74615 0.10257 0.14082 0.22057 1.17454 0.81377 0.78912 0.25985 0.92152 0.82579 0.73493 0.12883 0.15435 0.16800 1.17439 0.81396 0.75411 0.57956 0.96759 0.90949 0.73235 0.15383 0.05116 0.22086 1.17421 0.81438 0.73250 0.72000 0.84809 0.89193 0.96278 0.14073 0.16056 0.20801 1.17431 0.81412 0.74445 0.53787 0.92443 0.91447 0.80006 0.14713 0.05516 0.26165 1.17437 0.81412 0.76317 0.30852 0.80947 0.90848 0.85994 -0.11503 -0.08075 0.07106 1.17439 0.81413 0.75064 0.54201 0.90282 0.93962 0.76897 -0.03884 0.15918 0.25641 1.17443 0.81412 0.75598 0.54636 0.93225 0.91509 0.74732 0.06557 0.02279 0.24345 1.17437 0.81407 0.75438 0.54474 0.90534 0.90681 0.80698 0.03235 0.19496 0.21641 1.17437 0.81407 0.75425 0.54435 0.93523 0.87617 0.80800 0.10069 0.12488 0.21960 1.17441 0.81414 0.75530 0.52930 0.91829 0.87732 0.81027 0.08343 0.06700 0.19549 1.17441 0.81414 0.75526 0.52916 0.90352 0.89237 0.81006 -0.01929 0.17185 0.19334 1.17442 0.81417 0.75546 0.53445 0.92734 0.87295 0.80316 0.13377 0.06712 0.16176 0.51445 0.23651 0.51092 0.22068 0.50746 0.19167 0.50947 0.24675 0.51186 0.24588 0.50944 0.24660 0.51561 0.25389 0.51525 0.25397 0.51562 0.25825 0.51214 0.21769 0.51227 0.21851 0.51577 0.25675 0.51582 0.25710 0.51584 0.25543 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 O O N N C 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 -0.216097 -0.192545 -0.226309 -0.357249 0.152240 0.198658 0.096705 0.156262 0.213772 0.168958 0.068017 -0.360957 -0.408598 0.029292 -0.357304 -0.653189 -0.373643 0.486670 -0.269331 -0.217362 -0.350400 -0.351606 -0.224944 -0.224829 -0.244594 0.249040 0.268399 0.300869 0.243777 0.242259 0.243961 0.230494 0.230782 0.226132 0.270169 0.269219 0.227473 0.227076 0.228730 0.00000 2.26433794e+00 -5.39431802e-01 2.55641651e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7554 -1.3711 0.0065 5.9164 -110.0377 -136.1552 -147.2835 -16.5428 -2.3411 -4.0967 21.1211 -4.9964 -16.1247 -16.5428 -2.3411 -4.0967 86.5877 5.9389 0.5441 60.1378 8.1735 18.9575 -15.1103 -6.7377 -5.6280 22.8129 -8940.3788 -2596.1325 -254.0108 -239.1740 -131.8123 -10.6700 -5.9663 2.8993 3.1439 -2026.3700 -1911.2955 -531.3734 -80.2428 33.6894 11.3586 0 -1067.2614163 5.445E-9 8.085E-5 15.7030279,-3.7147295,-11.9882984,-12.2991599,-1.7405504,-3.045809 C01 [X(C21H14N2O2)] 2.2643379 -0.5394318 0.0025564 @ 0.000122029 -0.000068331 0.000127480 0.000048656 -0.000033310 -0.000005869 -0.000057972 0.000050983 0.000001618 -0.000178603 0.000094574 0.000028311 0.000111326 -0.000114403 0.000012567 0.000153235 0.000209537 -0.000008149 -0.000189520 -0.000275229 0.000064779 0.000090918 -0.000051152 -0.000004478 -0.000145881 -0.000075202 0.000002333 0.000074969 0.000328160 0.000005162 0.000020835 0.000084510 -0.000243706 0.000158045 -0.000023894 -0.000005568 -0.000187311 -0.000076186 -0.000024448 0.000034195 -0.000105069 0.000055220 -0.000136658 -0.000001550 -0.000004031 -0.000002400 -0.000010111 -0.000000547 0.000013796 -0.000072592 -0.000001368 0.000209939 -0.000050298 0.000042302 0.000007366 0.000069949 0.000006331 0.000078622 0.000060730 0.000003597 -0.000053831 -0.000084880 0.000023124 -0.000008278 0.000137018 -0.000091458 -0.000003925 0.000005417 0.000007665 -0.000012640 -0.000008023 -0.000012380 -0.000086278 0.000049343 0.000016912 -0.000037623 -0.000073514 0.000001953 0.000050250 -0.000035692 0.000001946 0.000030705 0.000025654 -0.000002669 -0.000008593 -0.000000598 0.000005892 -0.000015960 -0.000010629 -0.000000160 -0.000011865 -0.000002222 -0.000010134 0.000070266 -0.000006832 -0.000000780 -0.000013345 0.000022407 0.000002276 0.000032743 -0.000002057 -0.000000233 -0.000012355 0.000027639 -0.000013545 -0.000073051 -0.000025031 0.000019828 -0.000021861 -0.000016442 0.000015800 -0.000002010 0.000035950 -0.000015888 -0.000047933 0.000021379 0.000000315 312.23689999999976 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000261071 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18900.inp" -scrdir="/scratch/" chk=000261071-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 000261071 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 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000086 0.020129 0.003716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.1330478519 278 656 278 85 85 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 39 39 39 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 0 312.23689999999976 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736785 0.000000 5.443545 6.601930 0.000000 2.397522 2.405586 5.951151 0.000000 3.201101 4.857933 2.316160 3.726886 0.000000 4.614798 5.205027 1.398490 4.704497 1.452026 0.000000 2.479010 3.580952 3.613931 2.342928 1.405455 2.431198 0.000000 3.492717 6.225787 2.322947 4.770944 1.453715 2.334027 2.655918 0.000000 4.924720 7.132108 1.414840 5.998910 2.320615 2.288114 3.719512 1.439478 0.000000 3.583986 2.471149 4.156343 2.342750 2.447057 2.770559 1.416169 3.875527 4.672280 0.000000 1.258328 3.577584 4.953130 1.438137 2.639061 3.885074 1.492278 3.445330 4.765989 2.361264 0.000000 5.311927 4.539616 2.531428 4.728317 2.520448 1.414940 2.854147 3.693600 3.669333 2.429784 4.320568 0.000000 4.887039 3.147378 3.771074 3.722354 2.885055 2.432546 2.479125 4.302450 4.681769 1.409870 3.714463 1.413317 0.000000 3.581720 1.255230 5.613530 1.449108 3.694628 4.241641 2.361101 5.016793 6.002820 1.485245 2.371744 3.854011 2.607470 0.000000 3.217437 6.965810 3.656010 5.113190 2.636684 3.736835 3.448634 1.416187 2.471358 4.829378 3.678189 5.061422 5.510816 5.713344 0.000000 6.895114 7.572446 1.462728 7.236236 3.729658 2.532933 4.937854 3.743852 2.570907 5.231501 6.341916 3.105562 4.509712 6.716639 5.004249 0.000000 5.874791 8.516147 2.553910 7.247123 3.669144 3.667179 5.039387 2.487914 1.409905 6.066749 5.933014 5.009029 6.082000 7.363694 2.884482 3.183333 0.000000 2.992852 3.000467 7.353327 1.438244 5.087740 6.133431 3.740013 5.994882 7.300974 3.738327 2.549627 6.150445 5.074630 2.557505 6.105553 8.662159 8.482388 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7.058339 8.263397 5.844533 7.671751 9.072889 6.077599 4.440728 8.442303 7.433465 4.947947 7.399850 10.745040 10.084602 2.445151 8.595837 9.849108 2.826449 1.410778 2.441644 0.000000 5.232350 5.235200 10.143624 4.269543 7.848317 8.955323 6.542945 8.601376 9.974988 6.539538 5.227021 8.964772 7.826182 5.231068 8.444367 11.478463 11.059555 2.831300 9.688562 10.908017 2.453099 2.453168 1.413618 1.413593 0.000000 6.402061 5.292572 2.847668 5.761318 3.509596 2.188840 3.948373 4.518480 4.189140 3.428102 5.412939 1.094288 2.182008 4.774471 5.925329 2.869812 5.400166 7.166429 6.820637 6.598118 7.781822 8.129800 9.185523 9.481443 9.959748 0.000000 5.757944 2.970529 4.702858 4.232747 3.978655 3.436814 3.461273 5.395295 5.717113 2.174029 4.530478 2.190605 1.094145 2.888500 6.600648 5.237021 7.103966 5.445888 7.819211 8.030184 5.772147 6.603481 7.129927 7.816669 8.052592 2.534932 0.000000 2.341316 6.598829 4.497138 4.511163 2.956780 4.288476 3.317625 2.174369 3.461162 4.732197 3.092117 5.477168 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9.281090 9.655102 2.180416 8.976924 9.902341 1.092076 3.446270 2.176508 3.918508 3.442700 7.312705 5.180071 6.954399 9.493534 10.192246 9.258984 10.549634 9.453633 10.957175 0.000000 2.437704 4.768994 7.485625 2.701472 5.224910 6.500579 4.181199 5.706739 7.098809 4.741118 2.796654 6.889430 6.111540 4.032678 5.417302 8.888918 8.064605 2.180356 6.614261 7.830653 3.446349 1.092102 3.918643 2.176542 3.442758 7.956647 6.715802 4.481856 9.098901 9.513791 9.348595 9.112235 6.765184 8.753378 4.348703 0.000000 6.236682 4.707935 10.456165 4.637676 8.284115 9.164081 6.912490 9.262534 10.527272 6.536652 5.873285 8.896643 7.621816 5.112118 9.364405 11.668323 11.731429 3.434811 10.688657 11.782447 2.168486 3.921987 1.095446 3.436996 2.180096 9.779930 7.605364 8.537899 11.885253 12.538096 11.699051 12.695195 10.972259 12.788917 2.497631 5.014073 0.000000 4.707588 6.241253 9.953573 4.639586 7.666349 8.932537 6.548246 8.130048 9.545395 6.917266 5.114626 9.217560 8.284842 5.882593 7.702878 11.358780 10.461060 3.434703 8.797610 10.103280 3.921880 2.168551 3.436948 1.095446 2.179990 10.270503 8.724490 6.679006 11.572860 11.992919 11.769661 11.528078 8.761953 10.959174 5.013938 2.497697 4.346570 0.000000 6.229367 6.231276 11.228636 5.364911 8.928213 10.048470 7.632956 9.643835 11.030583 7.629227 6.299056 10.056130 8.904122 6.302483 9.421980 12.569837 12.087147 3.926667 10.627382 11.881706 3.445191 3.445222 2.181624 2.181561 1.095367 11.045612 9.097160 8.440431 12.789898 13.327063 12.793813 13.129155 10.693843 12.803755 4.347383 4.347374 2.515697 2.515482 0.000000 C21H14N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:16,25,23,24,19,20,21,22,15,17,13,12,18,8,10,9,6,5,7,14,11,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s1s4s7;s6;s10s12;s2s4s10;s8;s3;s9;s4;s15;s17s19;s18;s18;s21;s22;s23s24;s12;s13;s15;s16;s16;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4873510 0.1277347 0.1024802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 13308 LenP2D= 42235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.87D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 265 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1066.84396173519 -1066.94127450551 -0.097312770318 -1067.09187687573 -0.150602370215 -1066.30939787733 0.782478998402 -1067.20685879673 -0.897460919405 -1067.25825219113 -0.051393394401 -1067.26113995799 -0.002887766856 -1067.26127369236 -0.000133734374 -1067.26129120748 -0.000017515121 -1067.26129843278 -0.000007225296 -1067.26139097970 -0.000092546926 -1067.26139114945 -0.000000169745 -1067.26139117864 -0.000000029194 -1067.26139145777 -0.000000279126 -1067.26139151147 -0.000000053701 -1067.26139151289 -0.000000001421 -1067.26139151308 -0.000000000191 -1067.26139151314 -0.000000000056 -1067.26139151311 0.000000000033 -1067.26139151 19 1.062025339336e+03 -6.418434918669e+03 2.322015139968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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=762872825. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.25D+03 1.90D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.29D+02 4.92D+00. 117 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.75D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 8.96D-04 3.04D-03. 97 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.85D-07 5.10D-05. 23 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.46D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 4.82D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.34D-14 Solved reduced A of dimension 591 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.963 21.519 292.937 3.843 7.900 108.047 787.687 92.247 713.418 11.134 22.857 181.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4457.900S Fri Mar 9 02:35:18 2018 -18.76694 -18.76448 -14.06808 -14.05841 -10.02644 -10.02278 -9.96735 -9.95941 -9.95881 -9.95173 -9.93870 -9.93830 -9.93294 -9.93169 -9.93017 -9.92318 -9.92034 -9.91826 -9.90988 -9.90781 -9.90463 -9.90452 -9.90401 -9.90387 -9.90352 -0.98214 -0.96539 -0.92732 -0.88387 -0.80650 -0.78548 -0.77407 -0.74000 -0.72698 -0.69429 -0.67748 -0.67505 -0.67344 -0.65060 -0.61497 -0.60150 -0.57907 -0.56304 -0.54950 -0.53621 -0.53341 -0.50540 -0.49112 -0.47691 -0.47532 -0.44615 -0.44000 -0.43950 -0.43905 -0.42674 -0.41876 -0.40484 -0.40342 -0.39715 -0.39144 -0.38977 -0.38357 -0.37899 -0.37508 -0.37391 -0.36740 -0.36055 -0.35226 -0.34145 -0.33419 -0.32438 -0.32321 -0.31828 -0.31134 -0.30487 -0.29568 -0.27050 -0.26593 -0.24773 -0.23982 -0.22152 -0.22016 -0.21529 -0.20947 -0.19514 -0.11814 -0.08020 -0.04415 -0.03387 -0.03280 -0.01789 -0.00226 0.02741 0.05877 0.06909 0.08600 0.09111 0.09278 0.09609 0.10010 0.10724 0.11568 0.12557 0.12898 0.13193 0.13603 0.13747 0.14292 0.15049 0.15447 0.15749 0.16130 0.16619 0.17263 0.17376 0.18067 0.19564 0.19960 0.20059 0.20774 0.21027 0.22096 0.22727 0.23009 0.23281 0.23820 0.24897 0.25233 0.25562 0.26940 0.27195 0.27378 0.27556 0.28585 0.28989 0.29501 0.29668 0.29781 0.30913 0.31457 0.32191 0.32569 0.33521 0.33597 0.33912 0.34228 0.34592 0.34822 0.35167 0.35847 0.36229 0.36442 0.37057 0.37292 0.37904 0.38441 0.38755 0.39131 0.39783 0.39861 0.39980 0.40822 0.41583 0.41677 0.41872 0.42540 0.43543 0.43726 0.44436 0.44643 0.45186 0.46524 0.46979 0.47506 0.47840 0.48951 0.49660 0.50440 0.51042 0.53227 0.53896 0.54586 0.55034 0.57195 0.57589 0.59689 0.60461 0.60975 0.61786 0.62561 0.63148 0.63578 0.63810 0.63944 0.65683 0.66320 0.68035 0.68601 0.68953 0.71291 0.71550 0.74457 0.75448 0.76965 0.79229 0.79832 0.81154 0.83370 0.86109 0.88475 0.89139 0.90996 0.91703 0.92335 0.92812 0.93797 0.94526 0.95832 0.97004 0.97697 0.98084 0.98501 1.00447 1.01324 1.04057 1.04245 1.04651 1.05670 1.06626 1.08635 1.10741 1.11952 1.12186 1.13445 1.14992 1.17185 1.18760 1.19623 1.22137 1.24038 1.25140 1.26071 1.26581 1.28877 1.32786 1.38549 1.41425 1.45653 1.46073 1.50714 1.52824 1.69044 1.76713 22.24347 22.32965 22.44322 22.51608 22.52163 22.54596 22.54880 22.56030 22.57115 22.57465 22.60145 22.62188 22.63451 22.66369 22.67846 22.67922 22.71775 22.74596 22.77458 22.78602 22.82215 31.51987 31.53016 41.53899 41.56959 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 O O N N C 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 -0.216122 -0.192539 -0.226309 -0.357269 0.152173 0.198659 0.096747 0.156216 0.213906 0.168980 0.068063 -0.360965 -0.408600 0.029259 -0.357338 -0.653167 -0.373703 0.486713 -0.269322 -0.217359 -0.350398 -0.351619 -0.224949 -0.224840 -0.244594 0.249041 0.268402 0.300871 0.243773 0.242252 0.243958 0.230501 0.230777 0.226131 0.270166 0.269219 0.227474 0.227080 0.228729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.216122 -0.192539 -0.226309 -0.357269 0.152173 0.198659 0.096747 0.156216 0.213906 0.168980 0.068063 -0.111924 -0.140198 0.029259 -0.056466 0.076816 -0.143202 0.486713 -0.038545 0.008772 -0.080232 -0.082400 0.002526 0.002240 -0.015865 0.00000 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