Gaussian 09 GINC-KIMIK2030 CBGUSER 000233312 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.1769999999998 0 1 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24388.inp" -scrdir="/scratch/" chk=000233312.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 000233312 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 10 26 11 14 12 15 11 12 13 10 13 25 9 13 37 19 11 12 16 27 28 17 29 30 31 32 33 34 35 36 19 20 21 38 22 39 23 40 24 41 24 42 43 1.3973 1.0181 1.3676 1.4715 1.3564 1.4718 1.1988 1.2024 1.2137 1.4782 1.4234 1.0254 1.3722 1.4276 1.0256 1.3054 1.5603 1.5665 1.511 1.1049 1.1055 1.5113 1.1062 1.1038 1.098 1.1019 1.0974 1.0995 1.101 1.0966 1.4774 1.4072 1.405 1.1005 1.396 1.0881 1.3971 1.0935 1.3993 1.0889 1.398 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 10 10 13 9 9 13 8 1 1 1 7 7 11 2 2 4 3 3 5 6 6 7 2 2 2 16 16 27 3 3 3 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35 19 19 20 9 9 18 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 3 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 14 15 13 25 25 13 37 37 19 7 11 12 11 12 12 4 10 10 5 10 10 7 8 8 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 21 21 18 38 38 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 110.9683 117.7771 118.2963 119.3309 116.1037 121.5261 116.3947 122.1521 121.0953 118.8556 111.8978 104.1189 112.3531 112.5721 106.8652 109.1051 124.3187 109.012 126.6685 125.6031 107.3797 127.0171 121.9287 125.6552 112.3873 109.678 108.1498 100.2907 113.0769 113.7567 111.0001 109.1026 100.1653 108.4652 113.639 113.3842 111.1408 111.9843 111.471 111.4682 106.8286 107.6594 107.1601 111.7096 111.357 111.5799 106.8698 107.5399 107.5371 118.3988 121.9652 119.6359 118.89 125.9746 115.1353 119.9843 120.3668 119.6489 119.9812 119.868 120.1507 120.2363 119.8423 119.9214 120.2695 119.6968 120.0336 119.8927 120.0224 120.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 14 14 11 11 11 15 15 12 12 12 13 13 13 25 25 25 10 10 25 25 13 37 9 9 37 37 8 8 1 1 7 7 12 12 1 1 7 7 11 11 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 20 20 21 21 19 19 21 21 19 19 20 20 18 18 39 39 18 18 40 40 20 20 41 41 21 21 42 42 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 11 11 14 14 14 12 12 15 15 15 10 10 10 10 10 10 13 13 13 13 9 9 13 13 13 13 19 19 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 11 12 4 10 16 27 28 5 10 17 29 30 1 11 12 1 11 12 6 8 6 8 19 19 6 7 6 7 18 38 2 4 2 4 2 4 3 5 3 5 3 5 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 38 9 38 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 -68.5208 169.6301 51.7027 -1.4604 178.2233 -76.4671 47.2647 163.5485 5.0725 -175.0137 78.8034 -161.6452 -45.1466 39.4663 156.3256 -83.912 -121.1316 -4.2723 115.4901 4.8301 -177.0197 164.3449 -17.5049 176.4767 3.2794 -1.6226 -179.6904 171.652 -6.4159 178.9323 -1.0448 111.8599 -68.4657 -9.5416 170.1327 -127.998 51.6764 -9.1457 170.7665 113.9502 -66.1377 -124.0791 55.833 -50.637 68.9854 -171.3208 -171.4319 -51.8095 67.8843 60.7516 -179.6259 -59.9322 -73.0377 46.3731 166.5445 176.14 -64.4491 55.7222 47.9557 167.3665 -72.4621 177.1512 -2.8693 -2.9015 177.078 179.9583 -0.0888 0.0097 179.9626 -179.942 0.1053 0.0047 -179.948 -0.023 179.9787 -179.9762 0.0255 -0.0059 179.991 179.9466 -0.0565 0.0218 -179.9767 -179.9799 0.0216 -0.0073 179.9912 179.9959 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 12919 LenP2D= 39309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.35D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00268 0.00323 0.00390 0.00608 0.00659 0.00731 0.00786 0.00897 0.01070 0.01288 0.01432 0.01674 0.01723 0.02019 0.02065 0.02073 0.02083 0.02102 0.02106 0.02115 0.02121 0.02123 0.02292 0.02413 0.02596 0.03945 0.04333 0.04814 0.05119 0.05209 0.05500 0.05613 0.05637 0.05682 0.05837 0.05884 0.06055 0.06997 0.08213 0.10037 0.11592 0.11615 0.13684 0.13758 0.14493 0.15637 0.15867 0.15956 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16010 0.16034 0.16088 0.17116 0.17651 0.19025 0.21318 0.21936 0.21992 0.22003 0.22005 0.22085 0.22611 0.23443 0.23835 0.24675 0.24998 0.25071 0.25091 0.25510 0.25958 0.26213 0.26542 0.27729 0.29401 0.31253 0.31271 0.33001 0.33101 0.33139 0.33267 0.33352 0.33522 0.33585 0.33702 0.33880 0.33972 0.34061 0.34371 0.34411 0.34882 0.34946 0.34984 0.35024 0.35555 0.35823 0.36672 0.38460 0.39723 0.41374 0.41640 0.42991 0.43419 0.43532 0.43909 0.44944 0.45668 0.45900 0.46979 0.49683 0.50739 0.51795 0.59472 0.67697 0.85612 1.02034 1.05206 RFO step: Lambda=-1.27932478D-07. 1 2 3 0.00112240 0.00000118 0.00000000 0.00000084 0.00000028 0.00000028 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 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 2.76327 1.88564 2.62954 2.83911 2.61578 2.83599 2.35223 2.34939 2.37942 2.73937 2.63902 1.93190 2.60398 2.66636 1.94999 2.48822 2.93800 2.95875 2.89073 2.08554 2.08123 2.89014 2.08143 2.08596 2.08534 2.08325 2.08953 2.08178 2.08424 2.09003 2.77507 2.68747 2.69280 2.09850 2.66726 2.07436 2.65976 2.06868 2.67168 2.07042 2.67999 2.07064 2.07049 1.86487 2.03228 2.04145 2.09200 2.02059 2.15556 2.08848 2.10744 2.08727 2.05330 1.94666 1.83610 1.95456 1.91698 1.92108 1.88557 2.17651 1.93587 2.16906 2.19830 1.91485 2.16771 2.14104 2.17660 1.96551 1.93036 1.88224 1.80507 1.94903 1.96539 1.92493 1.91437 1.81054 1.87787 1.97124 1.95708 1.92485 1.94113 1.93512 1.90947 1.90118 1.88802 1.88755 1.93429 1.93907 1.90710 1.88533 1.90183 1.89542 2.08143 2.12310 2.07865 2.11322 2.13428 2.03568 2.10401 2.08730 2.09187 2.09683 2.06924 2.11711 2.09488 2.09268 2.09562 2.10235 2.08979 2.09104 2.08964 2.09674 2.09680 -2.12350 2.08228 0.03831 0.00496 -3.07528 -1.48779 0.64806 2.68715 0.18704 -3.02553 1.53685 -2.63609 -0.59634 1.33642 -2.91814 -0.84418 -1.62617 0.40246 2.47641 0.13875 -3.01178 3.08685 -0.06368 -3.14112 0.00089 0.02054 -3.11191 -3.12147 0.02927 3.14146 -0.00083 1.66388 -1.41668 -0.43327 2.76936 -2.52894 0.67369 0.07584 -3.13523 2.25190 -0.95916 -1.93819 1.13393 -0.99224 1.12599 -3.07687 -3.08853 -0.97030 1.11002 1.01772 3.13595 -1.06692 -1.05976 1.03646 3.12746 -3.06986 -0.97364 1.11736 1.02551 3.12173 -1.07046 -3.13932 0.00294 0.00269 -3.13824 -3.14129 0.00022 -0.00010 3.14141 3.14099 -0.00059 -0.00018 3.14142 0.00040 -3.14146 -3.14112 0.00021 0.00018 -3.14150 -3.14142 0.00009 -0.00040 3.14114 3.14146 -0.00019 0.00011 -3.14142 -3.14140 0.00025 0.00001 -0.00009 -0.00007 -0.00003 -0.00008 -0.00004 0.00000 0.00006 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00007 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 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 0.00001 -0.00001 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 0.00025 0.00006 -0.00005 -0.00009 0.00001 -0.00004 -0.00001 -0.00006 -0.00008 -0.00015 0.00007 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00009 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00005 0.00001 -0.00013 0.00022 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00010 0.00004 -0.00008 0.00014 0.00006 -0.00007 0.00004 0.00006 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0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00008 -0.00011 -0.00009 -0.00002 -0.00001 -0.00005 0.00001 0.00003 -0.00005 0.00001 -0.00004 -0.00004 -0.00005 0.00005 -0.00001 -0.00005 0.00008 0.00008 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00001 -0.00002 0.00002 0.00002 0.00009 -0.00001 -0.00001 0.00002 -0.00008 0.00002 0.00007 0.00004 0.00000 -0.00007 -0.00006 -0.00006 0.00007 -0.00003 0.00003 0.00004 -0.00008 0.00002 0.00002 -0.00003 0.00005 -0.00005 -0.00006 0.00001 0.00004 0.00001 -0.00013 0.00006 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00003 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00087 -0.00086 -0.00019 0.00020 0.00028 0.00029 0.00025 0.00061 0.00047 0.00024 0.00027 0.00029 -0.00056 -0.00046 -0.00058 -0.00132 -0.00122 -0.00133 0.00073 0.00073 0.00154 0.00153 0.00040 0.00013 0.00086 0.00087 0.00112 0.00113 -0.00005 -0.00016 0.00162 0.00202 0.00156 0.00195 0.00168 0.00207 -0.00013 -0.00025 -0.00012 -0.00025 -0.00020 -0.00032 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00049 0.00043 0.00045 0.00047 0.00041 0.00043 0.00041 0.00036 0.00037 -0.00057 -0.00046 -0.00052 -0.00041 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00007 0.00001 -0.00004 0.00003 -0.00002 0.00016 -0.00005 -0.00014 -0.00011 0.00000 -0.00009 0.00000 -0.00003 -0.00013 -0.00014 0.00003 -0.00007 -0.00004 0.00008 -0.00001 -0.00006 -0.00002 0.00016 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00002 0.00004 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00011 0.00023 0.00008 -0.00004 0.00002 0.00002 -0.00006 -0.00008 0.00011 -0.00003 0.00014 -0.00001 -0.00013 -0.00003 0.00013 -0.00013 0.00003 0.00000 -0.00004 0.00000 0.00006 -0.00006 -0.00013 0.00002 0.00003 0.00001 0.00007 0.00001 -0.00012 0.00002 0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00007 0.00020 -0.00008 0.00002 -0.00007 -0.00006 0.00007 0.00008 0.00003 -0.00010 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00008 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00105 -0.00125 -0.00114 -0.00015 0.00030 -0.00071 -0.00077 -0.00074 0.00062 0.00044 0.00025 0.00027 0.00029 -0.00092 -0.00074 -0.00081 -0.00215 -0.00197 -0.00205 0.00048 0.00028 0.00183 0.00162 0.00017 0.00018 0.00037 0.00058 0.00036 0.00057 -0.00040 -0.00005 0.00198 0.00243 0.00193 0.00238 0.00194 0.00238 0.00040 0.00023 0.00027 0.00010 0.00036 0.00019 -0.00013 -0.00029 -0.00029 -0.00006 -0.00022 -0.00022 -0.00014 -0.00029 -0.00029 0.00132 0.00136 0.00143 0.00134 0.00138 0.00145 0.00129 0.00134 0.00141 0.00009 -0.00024 0.00013 -0.00020 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 2.76344 1.88559 2.62940 2.83900 2.61578 2.83590 2.35223 2.34935 2.37930 2.73923 2.63906 1.93183 2.60393 2.66644 1.94997 2.48816 2.93799 2.95892 2.89074 2.08554 2.08122 2.89013 2.08143 2.08596 2.08536 2.08329 2.08951 2.08182 2.08426 2.09003 2.77511 2.68746 2.69277 2.09849 2.66727 2.07437 2.65979 2.06868 2.67170 2.07043 2.67998 2.07064 2.07049 1.86490 2.03233 2.04144 2.09190 2.02082 2.15564 2.08845 2.10745 2.08729 2.05324 1.94658 1.83621 1.95453 1.91712 1.92108 1.88545 2.17648 1.93600 2.16893 2.19832 1.91485 2.16768 2.14104 2.17666 1.96545 1.93022 1.88226 1.80510 1.94904 1.96546 1.92494 1.91425 1.81057 1.87791 1.97129 1.95709 1.92485 1.94112 1.93505 1.90967 1.90110 1.88805 1.88748 1.93423 1.93914 1.90717 1.88536 1.90174 1.89540 2.08140 2.12312 2.07866 2.11318 2.13436 2.03564 2.10401 2.08731 2.09187 2.09682 2.06927 2.11709 2.09488 2.09268 2.09562 2.10235 2.08978 2.09105 2.08964 2.09673 2.09681 -2.12455 2.08103 0.03717 0.00481 -3.07498 -1.48850 0.64728 2.68641 0.18766 -3.02510 1.53710 -2.63582 -0.59605 1.33551 -2.91888 -0.84500 -1.62832 0.40048 2.47436 0.13923 -3.01150 3.08867 -0.06206 -3.14095 0.00107 0.02091 -3.11133 -3.12111 0.02984 3.14106 -0.00088 1.66586 -1.41425 -0.43133 2.77175 -2.52701 0.67607 0.07623 -3.13501 2.25218 -0.95907 -1.93783 1.13412 -0.99237 1.12570 -3.07716 -3.08859 -0.97052 1.10980 1.01758 3.13566 -1.06721 -1.05844 1.03782 3.12889 -3.06852 -0.97226 1.11881 1.02680 3.12307 -1.06905 -3.13922 0.00270 0.00282 -3.13844 -3.14127 0.00024 -0.00012 3.14139 3.14098 -0.00061 -0.00016 3.14143 0.00040 -3.14147 -3.14111 0.00021 0.00017 -3.14151 -3.14143 0.00008 -0.00039 3.14117 3.14147 -0.00016 0.00011 -3.14145 -3.14140 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.007250 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 10 26 11 14 12 15 11 12 13 10 13 25 9 13 37 19 11 12 16 27 28 17 29 30 31 32 33 34 35 36 19 20 21 38 22 39 23 40 24 41 24 42 43 1.4623 0.9978 1.3915 1.5024 1.3842 1.5007 1.2447 1.2432 1.2591 1.4496 1.3965 1.0223 1.378 1.411 1.0319 1.3167 1.5547 1.5657 1.5297 1.1036 1.1013 1.5294 1.1014 1.1038 1.1035 1.1024 1.1057 1.1016 1.1029 1.106 1.4685 1.4221 1.425 1.1105 1.4115 1.0977 1.4075 1.0947 1.4138 1.0956 1.4182 1.0957 1.0957 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 12 10 10 13 9 9 13 8 1 1 1 7 7 11 2 2 4 3 3 5 6 6 7 2 2 2 16 16 27 3 3 3 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35 19 19 20 9 9 18 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 3 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 14 15 13 25 25 13 37 37 19 7 11 12 11 12 12 4 10 10 5 10 10 7 8 8 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 21 21 18 38 38 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 106.849 116.4412 116.9665 119.863 115.771 123.5043 119.6612 120.7473 119.5915 117.6452 111.5353 105.2009 111.988 109.8346 110.07 108.0354 124.7047 110.9171 124.2779 125.9532 109.713 124.2007 122.6723 124.71 112.6156 110.6014 107.8444 103.4229 111.6713 112.6087 110.2906 109.6854 103.7366 107.5941 112.9435 112.1322 110.286 111.2183 110.8742 109.4044 108.9295 108.1757 108.1485 110.8265 111.1008 109.2685 108.0217 108.967 108.5994 119.2572 121.6449 119.0978 121.0789 122.2855 116.6356 120.5511 119.5935 119.8554 120.1394 118.5589 121.3017 120.028 119.9018 120.0703 120.4561 119.7362 119.8077 119.7276 120.1343 120.1381 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 14 14 11 11 11 15 15 12 12 12 13 13 13 25 25 25 10 10 25 25 13 37 9 9 37 37 8 8 1 1 7 7 12 12 1 1 7 7 11 11 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 20 20 21 21 19 19 21 21 19 19 20 20 18 18 39 39 18 18 40 40 20 20 41 41 21 21 42 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 11 11 14 14 14 12 12 15 15 15 10 10 10 10 10 10 13 13 13 13 9 9 13 13 13 13 19 19 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 11 12 4 10 16 27 28 5 10 17 29 30 1 11 12 1 11 12 6 8 6 8 19 19 6 7 6 7 18 38 2 4 2 4 2 4 3 5 3 5 3 5 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 38 9 38 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 -121.6674 119.3058 2.1952 0.2841 -176.2005 -85.2441 37.1309 153.9624 10.7168 -173.3504 88.0551 -151.0366 -34.1679 76.5713 -167.197 -48.3682 -93.1727 23.059 141.8878 7.9497 -172.5622 176.8634 -3.6486 -179.9731 0.0511 1.1767 -178.2991 -178.8472 1.6771 179.9923 -0.0477 95.333 -81.1696 -24.8245 158.6729 -144.8978 38.5996 4.345 -179.6355 129.0246 -54.956 -111.0501 64.9693 -56.8511 64.5145 -176.2919 -176.9596 -55.5941 63.5996 58.3111 179.6766 -61.1297 -60.7199 59.3847 179.1902 -175.8901 -55.7855 64.02 58.7573 178.862 -61.3326 -179.8695 0.1682 0.1542 -179.808 -179.9827 0.0128 -0.0059 179.9897 179.9658 -0.0338 -0.0105 179.9899 0.0226 -179.9924 -179.9729 0.012 0.0102 -179.9944 -179.9902 0.0051 -0.0229 179.9739 179.9922 -0.0111 0.0065 -179.9902 -179.9888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13225 0.85949 0.93724 0.91946 1.27573 1.14920 1.04700 0.45403 0.33697 0.29695 1.13232 0.85935 0.94554 0.88096 1.20333 0.99478 1.25037 0.40057 0.14499 0.47519 1.13234 0.85932 0.94924 0.87604 1.24197 0.99237 1.21164 0.46180 0.13185 0.38856 1.13246 0.85917 0.97830 0.82799 1.08769 1.30406 1.01712 0.18666 0.41396 0.34972 1.13244 0.85920 0.97498 0.82496 1.03411 1.29662 1.08348 0.35093 0.42751 0.20132 1.13241 0.85928 0.96875 0.83199 1.29982 1.05951 1.06712 0.43233 0.24548 0.34197 1.15915 0.83112 0.81543 0.74640 0.92115 1.01210 1.17760 0.12627 0.21051 0.47083 1.15916 0.83112 0.82846 0.73429 0.91996 1.03915 1.13777 0.13094 0.27062 0.38388 1.15987 0.83011 0.90205 0.75992 0.86116 1.05684 0.96076 -0.07807 0.22969 0.24888 1.17443 0.81376 0.74059 0.59620 0.82931 0.89126 0.79360 0.04795 0.10966 0.00943 1.17451 0.81385 0.80285 0.19944 0.89464 0.84167 0.74599 0.07738 0.04876 0.15239 1.17452 0.81390 0.80326 0.21424 0.75420 0.84865 0.88093 0.14297 0.03784 0.08918 1.17445 0.81439 0.79558 0.08960 0.85213 0.84873 0.80699 0.07557 0.06481 0.11750 1.17443 0.81418 0.75415 0.59515 0.88170 0.75057 0.95045 0.13108 0.09592 0.10793 1.17443 0.81418 0.75442 0.59387 0.93964 0.74019 0.90489 0.10776 0.08820 0.13857 1.17418 0.81440 0.72719 0.67259 0.92460 0.94097 0.87347 0.20194 0.23010 0.12039 1.17418 0.81439 0.72733 0.67429 0.88296 0.93046 0.92546 0.13740 0.21271 0.20387 1.17436 0.81398 0.76152 0.39096 0.90635 0.87355 0.83373 -0.13812 -0.08959 0.03116 1.17433 0.81413 0.76501 0.50974 0.89114 0.88670 0.83691 0.04296 0.23685 0.24008 1.17436 0.81405 0.75297 0.53472 0.92504 0.87733 0.82699 0.05195 0.20925 0.22499 1.17436 0.81402 0.75395 0.55483 0.95311 0.85810 0.81349 0.13684 0.13172 0.17854 1.17438 0.81414 0.75620 0.50585 0.93632 0.86618 0.82080 0.10152 0.08620 0.16663 1.17439 0.81411 0.75630 0.51098 0.92070 0.87767 0.82270 -0.05273 0.19013 0.20908 1.17439 0.81415 0.75776 0.50855 0.94005 0.86353 0.81480 0.11998 0.09714 0.14890 0.48361 0.18769 0.44656 0.13906 0.51029 0.25072 0.51497 0.26450 0.51423 0.25961 0.51134 0.25599 0.50996 0.26130 0.50750 0.22731 0.50947 0.26282 0.50995 0.24175 0.50687 0.24300 0.51026 0.26739 0.49436 0.22922 0.51634 0.27060 0.52001 0.25420 0.51173 0.20645 0.51939 0.25014 0.51870 0.24818 0.51907 0.24726 -2.0830 -3.4702 -2.9465 5.0063 -135.6577 -108.4261 -147.6254 -2.5584 -1.2525 4.3364 -5.0880 22.1436 -17.0557 -2.5584 -1.2525 4.3364 -197.1688 0.1909 -28.4187 78.6897 -13.0297 -35.6562 -25.0485 10.2748 -18.8534 -31.8532 -12657.3869 -2703.4405 -780.4252 444.2327 170.1751 551.9152 40.9487 284.7577 79.2988 -2295.3632 -2495.8328 -606.4441 187.3977 42.9841 212.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154433 0.000000 2.582609 4.664342 0.000000 3.093352 2.336221 3.519660 0.000000 3.686671 4.090979 2.341468 3.338556 0.000000 3.261991 4.859460 3.105292 5.178438 3.136403 0.000000 2.407438 2.607751 3.491067 3.616612 2.988633 2.331127 0.000000 4.293652 4.641494 5.116689 5.937958 4.497918 2.366339 2.335925 0.000000 5.358691 6.014054 5.883007 7.192093 5.344877 2.814649 3.619106 1.377966 0.000000 1.462261 2.428610 2.414446 2.479202 2.487041 2.809539 1.449610 3.688416 4.863411 0.000000 2.397410 1.391492 3.404024 1.244747 3.081603 4.301375 2.459259 4.777327 6.072490 1.554724 0.000000 2.510787 3.674891 1.384212 2.896787 1.243243 2.678344 2.471953 4.265688 5.192152 1.565704 2.525055 0.000000 3.121437 3.998476 3.707271 4.838109 3.314066 1.259137 1.396511 1.410975 2.411217 2.463253 3.768576 2.908193 0.000000 4.432052 1.502394 5.861699 2.787828 5.207130 6.347344 4.095179 6.024055 7.399485 3.828635 2.460735 4.921358 5.477857 0.000000 4.063236 6.023287 1.500742 4.672072 2.822574 3.822265 4.736483 6.045066 6.584550 3.821139 4.734535 2.460141 4.691914 7.163668 0.000000 5.505077 2.492893 6.442111 3.343728 5.267243 6.892634 4.727872 6.501566 7.828609 4.578165 3.222377 5.340032 6.029073 1.529707 7.563444 0.000000 4.682586 6.846430 2.477418 5.888206 3.498954 3.410866 5.030377 5.745952 5.969259 4.486814 5.697977 3.234786 4.545336 8.136869 1.529396 8.550475 0.000000 7.716186 8.251243 8.212000 9.586623 7.618675 5.108303 6.000825 3.675440 2.426215 7.284763 8.447397 7.573359 4.837373 9.550129 8.759409 9.895421 7.913889 0.000000 6.478418 6.802439 7.176328 8.231017 6.513847 4.127452 4.639264 2.305697 1.316708 5.984861 7.065238 6.424135 3.597888 8.087017 7.893018 8.459949 7.257453 1.468501 0.000000 8.918014 9.190523 9.565359 10.710594 8.876667 6.468761 7.127933 4.798248 3.700483 8.478267 9.538756 8.864332 6.076077 10.394380 10.154013 10.693274 9.331154 1.422146 2.494063 0.000000 7.948201 8.908702 8.093589 9.958675 7.683213 5.059966 6.459505 4.274615 2.897083 7.585598 8.894239 7.638348 5.142733 10.291949 8.429859 10.656808 7.383436 1.424966 2.526414 2.454387 0.000000 10.136158 10.564346 10.642435 12.010208 10.008368 7.541285 8.423721 6.088284 4.884768 9.734292 10.856374 10.020460 7.294682 11.789185 11.112873 12.074429 10.157425 2.460761 3.794415 1.411455 2.832716 0.000000 9.291310 10.315639 9.340166 11.341352 8.964248 6.371422 7.862113 5.679826 4.303097 8.964165 10.290930 8.951641 6.533851 11.694292 9.562316 12.037378 8.403253 2.454713 3.809228 2.823381 1.407487 2.449196 0.000000 10.307008 11.076272 10.546223 12.301048 10.051615 7.503948 8.748835 6.460866 5.129848 9.954179 11.199290 10.063599 7.494341 12.387887 10.851220 12.695945 9.747611 2.841835 4.310084 2.447082 2.452715 1.413794 1.418188 0.000000 2.957244 2.103657 4.397145 3.757775 3.725828 3.259897 1.022316 2.544427 3.921014 2.105977 2.524477 3.324526 2.138112 3.497246 5.685819 4.151802 6.045500 6.155511 4.714322 7.135348 6.818062 8.493364 8.223935 8.976660 0.000000 0.997840 4.018372 1.932902 3.470643 3.633405 3.238383 3.049128 4.762103 5.667744 1.994927 3.037690 2.390340 3.475381 5.257835 3.318423 6.247066 3.941174 8.004585 6.871993 9.280208 8.062005 10.426037 9.355834 10.464211 3.776063 0.000000 4.422579 2.119279 5.792586 2.472275 5.457508 6.769469 4.647408 6.755328 8.126985 4.049157 2.573211 5.056532 6.042169 1.103621 7.076891 2.191994 8.188530 10.360412 8.906477 11.268911 11.020614 12.652951 12.427977 13.189292 4.215907 5.150333 0.000000 4.882102 2.058725 6.639475 3.776877 6.070522 6.794690 4.480452 6.154082 7.517400 4.446217 3.278976 5.714933 5.809947 1.101341 8.009423 2.201884 8.890121 9.535275 8.067940 10.270398 10.387163 11.678534 11.776318 12.373592 3.709580 5.795009 1.809401 0.000000 4.421873 6.577753 2.061658 4.990647 3.765508 4.722945 5.535399 6.962100 7.521257 4.456508 5.233049 3.269350 5.583843 7.624378 1.101444 8.111023 2.205806 9.697239 8.836896 11.099194 9.334382 12.045590 10.441399 11.751782 6.453992 3.559140 7.385718 8.478153 0.000000 4.636961 6.047230 2.114750 4.569842 2.440424 4.276310 4.961731 6.328822 6.910609 4.081725 4.760642 2.557929 5.018878 7.078073 1.103842 7.258244 2.197629 9.074798 8.184524 10.441079 8.792994 11.415105 9.928981 11.188283 5.847589 4.044412 7.019871 8.004845 1.809617 0.000000 5.798517 2.737566 6.732340 4.028396 5.308140 6.707753 4.560470 6.010264 7.285916 4.740482 3.633980 5.502904 5.744810 2.186239 7.830409 1.103515 8.661837 9.209795 7.796426 9.924186 10.045738 11.299116 11.400963 11.980236 3.882656 6.578713 3.110812 2.554859 8.497988 7.509789 0.000000 5.429652 2.792899 5.928643 2.866885 4.639686 6.709717 4.746799 6.645133 7.935235 4.393617 3.034709 4.850668 6.003758 2.181071 6.908493 1.102409 7.974845 10.081634 8.680179 10.971560 10.722693 12.321841 12.096419 12.842184 4.385333 6.034391 2.519562 3.113273 7.439663 6.490247 1.795089 0.000000 6.445837 3.446258 7.429249 4.148173 6.305542 7.990092 5.802270 7.542506 8.870150 5.616624 4.193495 6.381565 7.114110 2.164845 8.535682 1.105732 9.584260 10.882129 9.444408 11.619043 11.692388 13.006908 13.067575 13.681657 5.182719 7.190320 2.549434 2.545977 9.022489 8.203353 1.789308 1.788105 0.000000 4.674593 6.532448 2.742642 5.881204 3.080807 2.698805 4.489291 4.920782 5.065978 4.236763 5.518451 3.026369 3.831830 7.876529 2.179606 8.202615 1.101630 6.972781 6.329387 8.378965 6.475609 9.214530 7.524978 8.841994 5.490396 4.118619 8.074941 8.590138 3.113992 2.544572 8.180146 7.674091 9.271118 0.000000 4.515147 7.064419 2.736627 6.245248 4.218718 3.395264 5.154041 5.743537 5.896553 4.639566 5.966957 3.674443 4.581452 8.407001 2.184047 8.993469 1.102934 7.782938 7.176285 9.203310 7.204762 9.997890 8.195476 9.552918 6.170227 3.699761 8.432312 9.072587 2.542406 3.113632 9.121355 8.514514 10.030681 1.783775 0.000000 5.759487 7.849997 3.434596 6.754810 4.259097 4.401451 6.076988 6.691940 6.799309 5.534269 6.668658 4.189039 5.554064 9.096371 2.163020 9.420981 1.105995 8.584256 8.050874 9.993731 7.925485 10.723408 8.828295 10.202510 7.085749 4.987313 9.123323 9.892742 2.567258 2.539388 9.535070 8.771117 10.437496 1.796895 1.793830 0.000000 4.576864 4.304612 5.725992 5.951428 4.959803 3.269579 2.488798 1.031888 2.101782 3.931116 4.738710 4.754034 2.119811 5.561024 6.772948 6.019013 6.627202 3.999254 2.531948 4.887890 4.867228 6.262056 6.240400 6.841018 2.260172 5.214857 6.392675 5.550805 7.670503 6.997147 5.440222 6.313149 7.002015 5.826513 6.652823 7.596196 0.000000 6.700222 6.576960 7.670674 8.257895 6.880674 4.760770 4.742749 2.564762 2.128120 6.166104 7.054230 6.799040 3.973182 7.738124 8.518971 8.082174 8.037578 2.202687 1.110479 2.672933 3.497254 4.082101 4.656797 4.896146 4.574978 7.232614 8.629693 7.598238 9.460468 8.764142 7.347536 8.424937 9.000383 7.121290 7.988771 8.883733 2.319679 0.000000 9.010336 8.957124 9.871577 10.658533 9.082070 6.828617 7.129315 4.871569 4.014931 8.537177 9.459672 9.070193 6.242897 10.058622 10.579973 10.332621 9.887647 2.183879 2.701763 1.097705 3.449509 2.177096 3.921086 3.440871 6.979345 9.480088 10.982046 9.842251 11.532422 10.833616 9.515331 10.704272 11.197951 8.932259 9.788586 10.616026 4.726535 2.406940 0.000000 7.207394 8.418265 7.153882 9.259317 6.873122 4.206216 5.873665 3.891373 2.569669 6.871616 8.253901 6.796220 4.498233 9.851177 7.414329 10.246959 6.320047 2.172637 2.734034 3.439090 1.094697 3.927257 2.186407 3.452506 6.372599 7.224890 10.507352 10.037869 8.300623 7.810201 9.720061 10.229442 11.313844 5.436685 6.130549 6.849414 4.667673 3.829788 4.343913 0.000000 11.060682 11.329787 11.663108 12.882802 10.971469 8.559368 9.303752 6.973748 5.843160 10.650986 11.710683 10.998840 8.237757 12.492318 12.168571 12.749163 11.238056 3.451612 4.668684 2.175872 3.928337 1.095621 3.443654 2.179786 9.292510 11.397422 13.391371 12.316430 13.107780 12.453787 11.929125 13.052501 13.638953 10.287361 11.083469 11.809957 7.036500 4.761866 2.504091 5.022860 0.000000 9.659135 10.920734 9.482676 11.762859 9.235560 6.665689 8.391010 6.337225 4.969770 9.379579 10.771587 9.223222 7.017982 12.338408 9.552272 12.692208 8.279997 3.446573 4.693887 3.919115 2.170616 3.441279 1.095736 2.181011 8.857003 9.613130 13.017485 12.486030 10.385718 9.943483 12.105207 12.678021 13.746946 7.461944 8.042985 8.588152 7.007041 5.624396 5.016820 2.519775 4.348397 0.000000 11.337414 12.167339 11.506259 13.361183 11.041034 8.500424 9.822153 7.545720 6.204895 11.005835 12.270764 11.068154 8.549961 13.482347 11.740888 13.780131 10.572871 3.937488 5.405724 3.440482 3.443949 2.180501 2.184500 1.095655 10.067241 11.459002 14.281143 13.468374 12.624373 12.081906 13.056608 13.915017 14.765337 9.688402 10.362046 10.958618 7.936645 5.971842 4.346218 4.358861 2.512817 2.512982 0.000000 0.3648193 0.0940293 0.0785052 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= 260 261 261 262 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 12860 LenP2D= 39068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.01D-03 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= 258 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1196.50562696917 -1196.17060332144 0.335023647730 -1196.89813806220 -0.727534740764 -1196.93929873815 -0.041160675949 -1197.06216217717 -0.122863439012 -1197.07577517041 -0.013612993247 -1197.07788940696 -0.002114236543 -1197.07810742663 -0.000218019673 -1197.07812574240 -0.000018315769 -1197.07803278302 0.000092959377 -1197.07803062798 0.000002155038 -1197.07803359649 -0.000002968505 -1197.07803358820 0.000000008287 -1197.07803363774 -0.000000049537 -1197.07803364116 -0.000000003422 -1197.07803364152 -0.000000000365 -1197.07803364151 0.000000000015 -1197.07803364157 -0.000000000058 -1197.07803364 18 1.192704236063e+03 -6.850129192682e+03 2.435611890983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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. -8.19507310e-01 -1.36528619e+00 -1.15924946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001784217 0.016287739 0.031715041 -0.017407983 -0.003899659 -0.002130808 -0.001452601 0.007434259 0.012314565 0.065694542 0.017457726 0.012293665 0.016528468 -0.015149077 -0.068791863 -0.008439512 0.059853209 0.030066174 -0.015192223 -0.007614059 -0.002444131 0.009387431 0.010556369 0.006054390 0.004399328 -0.002247574 0.001335588 -0.003740663 0.001513061 -0.009780683 -0.062371497 -0.002301782 -0.015752511 -0.011830144 -0.000726311 0.060158244 0.018852159 -0.064080128 -0.039226337 -0.005973698 -0.007973751 0.006655860 0.006395790 0.005665427 0.008655424 0.009534905 0.001382121 -0.009219922 -0.010121848 0.002461992 -0.007101704 0.014704923 -0.011066998 -0.006939427 -0.015925891 0.007501457 0.003687489 -0.001054243 -0.003386775 -0.002301951 0.006774505 0.009468130 0.007635110 -0.009290857 -0.004273407 -0.004267303 0.004129343 0.007361783 0.005854189 -0.011798262 0.002927189 0.000821538 0.000539803 0.002044937 0.001404171 0.008508519 -0.016437881 -0.005310771 0.000728774 -0.002175214 -0.001116952 0.007302582 -0.003717056 0.000098288 0.000709675 0.003726464 -0.007398944 0.000103261 0.002145198 -0.001018788 -0.004765972 -0.001313392 -0.001577166 0.000639629 0.000706043 0.001897157 0.001678020 -0.005095492 0.001284272 0.001634470 -0.002123943 -0.002178120 0.000042389 0.000709643 0.003735154 0.002172951 0.005283493 -0.001714336 0.001456654 -0.003110224 -0.001821439 0.004929934 -0.004665546 -0.002749853 0.001336318 -0.005029452 -0.003585611 0.001804021 -0.001521102 -0.000889534 -0.004018267 -0.001793792 -0.001806205 -0.000326369 0.003377322 0.002548375 -0.004494147 0.001839056 0.000909664 0.068791863 0.016162868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1197.10324876020 -1197.10341659585 -0.000167835655 -1197.10341577733 0.000000818522 -1197.10346787542 -0.000052098095 -1197.10346372031 0.000004155110 -1197.10346866739 -0.000004947080 -1197.10346867320 -0.000000005811 -1197.10346872484 -0.000000051640 -1197.10346872648 -0.000000001634 -1197.10346872713 -0.000000000648 -1197.10346872713 -0.000000000005 -1197.10346872718 -0.000000000049 -1197.10346873 12 1.191638396819e+03 -6.822564020568e+03 2.422578148654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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 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 -18.827746 -18.816077 -18.779294 -18.769353 -18.767368 -18.741838 -14.073355 -14.049620 -14.037111 -10.048679 -10.041317 -10.040023 -10.032171 -9.973016 -9.959050 -9.948151 -9.924532 -9.913940 -9.911919 -9.911389 -9.909560 -9.905846 -9.905302 -9.884810 -1.031159 -1.017859 -0.984269 -0.953182 -0.950719 -0.941182 -0.929988 -0.858938 -0.796124 -0.771303 -0.722044 -0.706985 -0.694364 -0.679173 -0.671086 -0.615869 -0.606377 -0.586211 -0.567098 -0.552557 -0.551166 -0.537912 -0.516226 -0.507526 -0.496318 -0.492201 -0.472056 -0.460051 -0.446957 -0.434778 -0.424698 -0.416866 -0.412635 -0.409302 -0.408250 -0.401214 -0.393837 -0.388753 -0.380429 -0.376279 -0.371127 -0.365457 -0.358264 -0.354175 -0.350719 -0.343250 -0.335970 -0.325342 -0.322912 -0.316620 -0.314765 -0.313695 -0.304001 -0.298293 -0.278294 -0.265214 -0.259758 -0.254507 -0.243186 -0.239174 -0.235141 -0.230843 -0.230348 -0.223081 -0.197697 -0.084944 -0.069114 -0.053601 -0.040964 -0.009704 0.007024 0.023662 0.032383 0.044441 0.075753 0.079508 0.092944 0.094356 0.098095 0.102161 0.105529 0.109382 0.112898 0.120650 0.128612 0.129848 0.131536 0.139801 0.145531 0.148439 0.156182 0.159325 0.162491 0.167520 0.175002 0.176679 0.180537 0.186089 0.188141 0.197565 0.205242 0.212600 0.213551 0.217198 0.225518 0.229455 0.243080 0.247959 0.249929 0.257029 0.259908 0.264843 0.267379 0.270977 0.274531 0.282662 0.288595 0.292459 0.294761 0.303145 0.305895 0.309498 0.321087 0.328531 0.329797 0.331847 0.345380 0.349259 0.355140 0.362755 0.365682 0.368619 0.372356 0.385062 0.389262 0.398611 0.402692 0.409147 0.413137 0.414739 0.420528 0.425328 0.430174 0.436940 0.452491 0.463323 0.471676 0.479298 0.480644 0.484439 0.489222 0.507506 0.512254 0.523930 0.537262 0.551320 0.555810 0.580183 0.583831 0.596368 0.605580 0.608547 0.624932 0.642565 0.652730 0.655417 0.675537 0.689491 0.693075 0.716779 0.726526 0.736712 0.759894 0.765190 0.780288 0.791804 0.803754 0.811525 0.821069 0.835294 0.838525 0.847917 0.866225 0.874872 0.881980 0.893925 0.901393 0.904386 0.916244 0.927212 0.933712 0.948251 0.950395 0.976054 0.991013 1.010320 1.016500 1.021313 1.038706 1.041383 1.054012 1.072041 1.074051 1.077435 1.092226 1.099853 1.106529 1.112540 1.120167 1.127652 1.165251 1.172107 1.194647 1.218514 1.241944 1.264372 1.284820 1.298546 1.337285 1.349392 1.402475 1.477033 1.496937 1.549072 1.642202 1.666934 1.733629 1.739199 1.789084 1.830400 22.281188 22.346581 22.405571 22.464154 22.483667 22.499774 22.507402 22.550589 22.591090 22.599233 22.606808 22.620992 22.654837 22.680650 22.769220 31.419832 31.505168 31.538193 41.474325 41.501989 41.530109 41.549706 41.559447 41.579687 29.115770 29.115744 29.116644 29.116710 29.116539 29.117012 22.045156 22.046642 22.044036 15.955961 15.956694 15.959086 15.959133 15.959732 15.959667 15.953927 15.954993 15.955050 15.955992 15.956337 15.955865 15.954702 15.956749 15.956643 2.426565 2.492734 2.243179 2.705605 2.621839 2.675073 2.440064 2.231735 1.784605 1.718221 1.633366 1.621686 1.641225 1.615652 1.796412 1.627592 1.743362 1.636599 1.665148 1.476109 1.454621 1.599376 1.611681 1.759613 1.592343 1.562387 1.615098 1.120824 1.505883 1.610530 1.737739 1.467502 1.538737 2.043709 1.601714 1.826912 1.450232 1.529131 1.359137 1.195634 1.535957 2.210491 1.423324 1.376645 1.394345 1.494010 1.537215 1.607591 1.466868 1.957358 1.648279 1.487945 1.370363 1.579017 2.266788 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85938 0.94776 0.91446 1.32584 1.09180 1.02049 0.50453 0.28922 0.31758 1.13238 0.85932 0.94767 0.89764 1.18302 0.98538 1.25202 0.40174 0.16853 0.47183 1.13235 0.85936 0.94387 0.89796 1.24052 0.99525 1.19215 0.44916 0.18454 0.40640 1.13255 0.85912 0.97989 0.85150 1.06511 1.29295 1.01561 0.22132 0.42926 0.35746 1.13254 0.85911 0.97962 0.84902 1.04258 1.27889 1.05369 0.37057 0.43320 0.20319 1.13251 0.85918 0.97383 0.85871 1.29215 1.02092 1.07181 0.44006 0.20887 0.39389 1.15909 0.83115 0.81678 0.72482 0.93378 0.98786 1.21384 0.11061 0.16358 0.50191 1.15916 0.83112 0.82886 0.73122 0.92504 0.96157 1.21124 0.12852 0.17128 0.47768 1.15989 0.83011 0.90178 0.77412 0.85460 1.14718 0.86386 -0.07340 0.21759 0.26095 1.17446 0.81376 0.73795 0.62139 0.82675 0.89465 0.78183 0.08152 0.07399 0.00981 1.17462 0.81389 0.80524 0.21921 0.88199 0.82082 0.73393 0.08072 0.02342 0.15420 1.17461 0.81395 0.80251 0.24109 0.73399 0.83229 0.86883 0.14966 0.05375 0.06803 1.17445 0.81441 0.79683 0.08158 0.85104 0.86744 0.78398 0.07732 0.03526 0.13667 1.17446 0.81418 0.75282 0.60878 0.85757 0.77849 0.93104 0.14134 0.10022 0.09965 1.17447 0.81415 0.75361 0.61057 0.94117 0.71089 0.91317 0.11856 0.06045 0.15676 1.17422 0.81441 0.72772 0.67686 0.93225 0.93096 0.85823 0.21608 0.21712 0.10962 1.17422 0.81441 0.72792 0.67801 0.87578 0.91113 0.93583 0.12763 0.18251 0.22077 1.17438 0.81400 0.76053 0.40379 0.90232 0.92182 0.77797 -0.14203 -0.26700 0.20995 1.17435 0.81413 0.76529 0.51342 0.89229 0.91686 0.79646 0.03753 0.23073 0.24411 1.17439 0.81407 0.75246 0.55134 0.91743 0.93159 0.75965 0.05019 0.17284 0.25750 1.17439 0.81404 0.75433 0.56500 0.94968 0.91539 0.74284 0.12908 0.09885 0.22130 1.17441 0.81417 0.75588 0.51821 0.92963 0.92101 0.75496 0.09383 0.01879 0.24375 1.17442 0.81414 0.75590 0.52378 0.91336 0.94090 0.74925 -0.04927 0.14974 0.24715 1.17443 0.81418 0.75762 0.52381 0.93468 0.91396 0.74865 0.12021 0.00273 0.24429 0.48421 0.17698 0.46605 0.14591 0.50987 0.24694 0.51557 0.25705 0.51590 0.25932 0.50995 0.24863 0.50867 0.26686 0.50751 0.23268 0.50621 0.27144 0.50557 0.22045 0.50842 0.26538 0.50668 0.28654 0.49405 0.23803 0.51350 0.28424 0.51569 0.26351 0.51108 0.20920 0.51597 0.25641 0.51559 0.25499 0.51564 0.25419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.403428 -0.299521 -0.301575 -0.204750 -0.202398 -0.251938 -0.443412 -0.425681 0.063312 -0.016113 0.291944 0.261291 0.381005 -0.258544 -0.253808 -0.657471 -0.648199 0.444261 -0.385177 -0.381457 -0.364898 -0.224651 -0.219360 -0.234564 0.338811 0.388040 0.243181 0.227382 0.224783 0.241424 0.224469 0.259813 0.222346 0.273978 0.226203 0.206781 0.267913 0.202262 0.220806 0.279722 0.227623 0.229420 0.230174 0.00000 -5.30305609e-01 -1.61304941e+00 6.44782282e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3479 -4.1000 0.1639 4.3190 -127.2459 -102.8621 -151.5203 -0.0737 0.4274 -0.3279 -0.0365 24.3473 -24.3109 -0.0737 0.4274 -0.3279 -183.8620 -5.9663 0.0068 69.9589 -13.5378 -2.4797 6.3516 7.8777 -7.8434 7.7879 -12418.0295 -3001.3183 -571.3354 425.6423 183.8163 449.8311 -6.9267 149.1979 51.4266 -2167.9366 -2532.8190 -661.0012 -1.3084 17.8565 222.5702 0 -1197.1034687 3.87E-9 3.345E-5 -0.0271064,18.1016355,-18.074529,-0.0548089,0.3177885,-0.2437864 C01 [X(C15H19N3O6)] -0.5303056 -1.6130494 0.0644782 @ 0.000007937 0.000145292 -0.000015402 0.000070696 0.000023495 0.000030807 0.000021660 -0.000048887 -0.000012155 0.000019763 -0.000016356 0.000070948 0.000009128 -0.000037907 -0.000055112 0.000007121 -0.000043622 -0.000019858 -0.000013833 -0.000030582 0.000005730 -0.000048056 -0.000005900 0.000014198 -0.000038416 -0.000012982 -0.000024868 -0.000018290 -0.000036433 0.000063512 -0.000076026 -0.000057872 -0.000148253 -0.000017490 0.000146318 0.000056552 0.000031749 0.000036855 0.000071475 -0.000021043 0.000022111 -0.000013459 -0.000007970 -0.000031730 0.000008417 0.000016292 -0.000020440 0.000015142 0.000018840 -0.000010541 -0.000005540 -0.000021439 0.000028819 0.000015251 0.000071779 0.000000819 -0.000027092 0.000011110 0.000003272 0.000001017 0.000014352 -0.000023934 0.000007248 0.000003235 -0.000004867 -0.000000596 -0.000011465 -0.000001689 -0.000003031 0.000006886 0.000006772 -0.000001789 0.000005155 0.000033709 -0.000039229 -0.000009931 -0.000093658 0.000008417 0.000005072 0.000006012 0.000007465 0.000001466 0.000014018 0.000002584 -0.000004662 -0.000005490 0.000000852 0.000003702 0.000006825 -0.000008724 -0.000013060 -0.000003276 -0.000000985 0.000004828 0.000009024 -0.000002831 -0.000000979 0.000008343 -0.000006828 -0.000012679 -0.000005409 -0.000001839 -0.000004145 0.000002363 0.000012367 0.000000440 -0.000003023 -0.000006634 0.000000000 0.000005582 -0.000007327 -0.000008084 -0.000001122 0.000010838 -0.000000155 -0.000006250 0.000000900 -0.000000833 0.000003696 -0.000001957 -0.000001448 -0.000003920 -0.000001128 0.000002128 0.000001967 -0.000000631 -0.000003336 0.000000597 0.000001547 318.1769999999998 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233312 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H19N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1769999999998 0 1 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12723.inp" -scrdir="/scratch/" chk=000233312-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 000233312 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000050 0.088158 0.026445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.000722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.2439494642 278 652 278 89 89 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154434 0.000000 2.582609 4.664341 0.000000 3.093353 2.336221 3.519660 0.000000 3.686672 4.090979 2.341467 3.338556 0.000000 3.261992 4.859461 3.105292 5.178439 3.136403 0.000000 2.407438 2.607751 3.491066 3.616612 2.988633 2.331127 0.000000 4.293652 4.641494 5.116689 5.937959 4.497918 2.366340 2.335926 0.000000 5.358692 6.014054 5.883007 7.192094 5.344877 2.814649 3.619107 1.377966 0.000000 1.462262 2.428610 2.414446 2.479202 2.487041 2.809540 1.449610 3.688417 4.863412 0.000000 2.397410 1.391492 3.404024 1.244747 3.081604 4.301375 2.459260 4.777327 6.072491 1.554724 0.000000 2.510787 3.674891 1.384212 2.896787 1.243243 2.678345 2.471952 4.265688 5.192152 1.565704 2.525055 0.000000 3.121438 3.998477 3.707270 4.838109 3.314066 1.259137 1.396511 1.410976 2.411218 2.463254 3.768577 2.908193 0.000000 4.432052 1.502394 5.861699 2.787828 5.207130 6.347344 4.095179 6.024055 7.399485 3.828634 2.460735 4.921358 5.477857 0.000000 4.063236 6.023287 1.500742 4.672073 2.822574 3.822265 4.736482 6.045067 6.584550 3.821140 4.734535 2.460141 4.691914 7.163669 0.000000 5.505078 2.492893 6.442110 3.343728 5.267244 6.892634 4.727872 6.501567 7.828609 4.578164 3.222377 5.340032 6.029074 1.529707 7.563444 0.000000 4.682586 6.846430 2.477418 5.888206 3.498953 3.410866 5.030377 5.745952 5.969259 4.486814 5.697977 3.234786 4.545336 8.136870 1.529396 8.550475 0.000000 7.716186 8.251243 8.212001 9.586623 7.618675 5.108304 6.000826 3.675440 2.426215 7.284763 8.447398 7.573359 4.837373 9.550129 8.759410 9.895421 7.913890 0.000000 6.478418 6.802440 7.176328 8.231018 6.513847 4.127453 4.639264 2.305697 1.316708 5.984861 7.065239 6.424135 3.597889 8.087017 7.893019 8.459950 7.257454 1.468501 0.000000 8.918015 9.190523 9.565360 10.710594 8.876667 6.468762 7.127934 4.798248 3.700483 8.478268 9.538757 8.864332 6.076077 10.394380 10.154014 10.693275 9.331155 1.422145 2.494063 0.000000 7.948201 8.908703 8.093589 9.958675 7.683213 5.059967 6.459505 4.274615 2.897082 7.585599 8.894240 7.638348 5.142733 10.291949 8.429860 10.656809 7.383437 1.424966 2.526414 2.454387 0.000000 10.136158 10.564346 10.642435 12.010208 10.008368 7.541285 8.423721 6.088284 4.884768 9.734292 10.856375 10.020459 7.294682 11.789185 11.112873 12.074430 10.157426 2.460761 3.794415 1.411455 2.832716 0.000000 9.291310 10.315639 9.340166 11.341352 8.964247 6.371422 7.862112 5.679825 4.303096 8.964165 10.290930 8.951641 6.533850 11.694292 9.562316 12.037379 8.403254 2.454713 3.809228 2.823381 1.407486 2.449196 0.000000 10.307009 11.076272 10.546223 12.301048 10.051614 7.503948 8.748835 6.460866 5.129848 9.954179 11.199290 10.063599 7.494341 12.387887 10.851220 12.695946 9.747611 2.841835 4.310084 2.447082 2.452715 1.413793 1.418188 0.000000 2.957245 2.103657 4.397145 3.757775 3.725828 3.259898 1.022316 2.544427 3.921015 2.105977 2.524478 3.324527 2.138113 3.497246 5.685819 4.151802 6.045501 6.155511 4.714322 7.135348 6.818063 8.493364 8.223935 8.976660 0.000000 0.997840 4.018372 1.932902 3.470644 3.633405 3.238382 3.049128 4.762103 5.667744 1.994928 3.037690 2.390340 3.475381 5.257836 3.318422 6.247066 3.941173 8.004585 6.871993 9.280209 8.062004 10.426037 9.355834 10.464211 3.776063 0.000000 4.422580 2.119279 5.792586 2.472275 5.457508 6.769469 4.647408 6.755328 8.126986 4.049156 2.573211 5.056532 6.042169 1.103621 7.076891 2.191993 8.188530 10.360412 8.906477 11.268912 11.020614 12.652951 12.427977 13.189292 4.215907 5.150333 0.000000 4.882102 2.058725 6.639474 3.776876 6.070522 6.794691 4.480452 6.154083 7.517400 4.446216 3.278976 5.714933 5.809947 1.101340 8.009422 2.201884 8.890120 9.535276 8.067941 10.270399 10.387163 11.678534 11.776318 12.373592 3.709580 5.795009 1.809400 0.000000 4.421872 6.577753 2.061658 4.990648 3.765508 4.722945 5.535399 6.962100 7.521257 4.456508 5.233049 3.269350 5.583843 7.624378 1.101444 8.111023 2.205805 9.697239 8.836895 11.099194 9.334382 12.045590 10.441399 11.751782 6.453993 3.559139 7.385718 8.478153 0.000000 4.636962 6.047230 2.114751 4.569843 2.440425 4.276310 4.961732 6.328823 6.910610 4.081726 4.760643 2.557930 5.018878 7.078074 1.103843 7.258244 2.197629 9.074799 8.184525 10.441080 8.792995 11.415106 9.928982 11.188284 5.847590 4.044412 7.019871 8.004845 1.809617 0.000000 5.798517 2.737566 6.732339 4.028396 5.308139 6.707753 4.560470 6.010264 7.285916 4.740481 3.633980 5.502904 5.744810 2.186239 7.830409 1.103516 8.661836 9.209795 7.796426 9.924186 10.045738 11.299116 11.400963 11.980236 3.882655 6.578713 3.110812 2.554859 8.497988 7.509789 0.000000 5.429652 2.792899 5.928642 2.866885 4.639686 6.709717 4.746799 6.645134 7.935235 4.393616 3.034709 4.850667 6.003758 2.181071 6.908493 1.102409 7.974845 10.081634 8.680179 10.971560 10.722693 12.321841 12.096419 12.842184 4.385332 6.034391 2.519562 3.113273 7.439663 6.490247 1.795089 0.000000 6.445837 3.446258 7.429249 4.148172 6.305542 7.990093 5.802270 7.542507 8.870151 5.616623 4.193495 6.381565 7.114110 2.164845 8.535682 1.105731 9.584260 10.882130 9.444408 11.619044 11.692388 13.006908 13.067576 13.681657 5.182719 7.190320 2.549434 2.545977 9.022489 8.203353 1.789309 1.788105 0.000000 4.674593 6.532448 2.742642 5.881205 3.080807 2.698805 4.489291 4.920782 5.065978 4.236764 5.518452 3.026369 3.831830 7.876529 2.179607 8.202616 1.101630 6.972781 6.329387 8.378965 6.475609 9.214530 7.524977 8.841994 5.490396 4.118618 8.074941 8.590137 3.113992 2.544573 8.180146 7.674091 9.271118 0.000000 4.515147 7.064419 2.736627 6.245249 4.218718 3.395264 5.154041 5.743537 5.896553 4.639567 5.966957 3.674443 4.581452 8.407001 2.184047 8.993470 1.102934 7.782939 7.176286 9.203311 7.204763 9.997891 8.195476 9.552919 6.170228 3.699761 8.432312 9.072587 2.542405 3.113632 9.121354 8.514514 10.030681 1.783775 0.000000 5.759487 7.849997 3.434596 6.754811 4.259097 4.401451 6.076988 6.691940 6.799309 5.534269 6.668659 4.189040 5.554064 9.096371 2.163020 9.420981 1.105995 8.584257 8.050875 9.993731 7.925485 10.723408 8.828295 10.202510 7.085750 4.987312 9.123323 9.892742 2.567257 2.539388 9.535070 8.771117 10.437496 1.796895 1.793829 0.000000 4.576864 4.304612 5.725992 5.951428 4.959803 3.269580 2.488799 1.031889 2.101783 3.931117 4.738711 4.754035 2.119812 5.561024 6.772949 6.019014 6.627203 3.999254 2.531948 4.887890 4.867228 6.262056 6.240400 6.841018 2.260172 5.214857 6.392676 5.550805 7.670503 6.997148 5.440222 6.313149 7.002015 5.826514 6.652824 7.596197 0.000000 6.700223 6.576960 7.670675 8.257895 6.880675 4.760771 4.742749 2.564762 2.128120 6.166104 7.054231 6.799041 3.973183 7.738124 8.518971 8.082175 8.037579 2.202686 1.110479 2.672933 3.497254 4.082101 4.656797 4.896146 4.574978 7.232614 8.629693 7.598239 9.460468 8.764143 7.347537 8.424938 9.000383 7.121290 7.988772 8.883734 2.319679 0.000000 9.010336 8.957125 9.871577 10.658533 9.082070 6.828617 7.129315 4.871569 4.014931 8.537178 9.459673 9.070193 6.242897 10.058622 10.579974 10.332622 9.887648 2.183879 2.701763 1.097706 3.449509 2.177097 3.921087 3.440871 6.979345 9.480088 10.982046 9.842251 11.532422 10.833617 9.515330 10.704272 11.197951 8.932259 9.788586 10.616026 4.726535 2.406940 0.000000 7.207395 8.418266 7.153882 9.259317 6.873122 4.206216 5.873665 3.891374 2.569669 6.871617 8.253902 6.796220 4.498233 9.851177 7.414329 10.246960 6.320048 2.172637 2.734034 3.439090 1.094697 3.927257 2.186407 3.452507 6.372599 7.224890 10.507352 10.037870 8.300622 7.810201 9.720061 10.229442 11.313845 5.436685 6.130550 6.849414 4.667674 3.829789 4.343914 0.000000 11.060683 11.329788 11.663108 12.882802 10.971469 8.559368 9.303752 6.973748 5.843160 10.650987 11.710683 10.998840 8.237757 12.492318 12.168571 12.749163 11.238057 3.451611 4.668684 2.175872 3.928337 1.095621 3.443655 2.179786 9.292510 11.397422 13.391371 12.316431 13.107780 12.453788 11.929125 13.052502 13.638954 10.287361 11.083470 11.809957 7.036501 4.761866 2.504092 5.022861 0.000000 9.659135 10.920734 9.482676 11.762859 9.235560 6.665688 8.391010 6.337224 4.969769 9.379579 10.771587 9.223221 7.017982 12.338408 9.552272 12.692208 8.279997 3.446573 4.693887 3.919115 2.170616 3.441278 1.095735 2.181011 8.857002 9.613129 13.017484 12.486030 10.385718 9.943484 12.105206 12.678021 13.746946 7.461943 8.042986 8.588152 7.007041 5.624395 5.016820 2.519774 4.348397 0.000000 11.337414 12.167339 11.506259 13.361183 11.041034 8.500423 9.822153 7.545720 6.204895 11.005835 12.270765 11.068154 8.549961 13.482347 11.740887 13.780131 10.572872 3.937488 5.405724 3.440481 3.443949 2.180501 2.184500 1.095655 10.067241 11.459001 14.281143 13.468374 12.624372 12.081907 13.056607 13.915017 14.765338 9.688401 10.362046 10.958618 7.936645 5.971842 4.346219 4.358861 2.512818 2.512982 0.000000 C15H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.1769999999998 AuxInfo=1/0/N:16,17,14,15,24,22,23,20,21,19,18,11,12,13,10,9,7,8,4,5,6,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:43OOOO1O1O1NNN2CC3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s7;s2s4s10;s3s5s10;s6s7s8;s2;s3;s14;s15;;s9s18;s18;s18;s20;s21;s22s23;s7;s1;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s8;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648193 0.0940293 0.0785052 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= 16653 NPrTT= 85639 LenC2= 12860 LenP2D= 39068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.01D-03 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= 258 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1196.52109385591 -1196.02397048609 0.497123369822 -1196.90324087722 -0.879270391136 -1196.91837837673 -0.015137499502 -1197.07102757568 -0.152649198951 -1197.09748036600 -0.026452790326 -1197.10300087356 -0.005520507557 -1197.10347246647 -0.000471592910 -1197.10351926047 -0.000046794004 -1197.10353034638 -0.000011085902 -1197.10343563219 0.000094714183 -1197.10343448839 0.000001143802 -1197.10343620847 -0.000001720075 -1197.10343622028 -0.000000011811 -1197.10343630668 -0.000000086401 -1197.10343631006 -0.000000003383 -1197.10343631019 -0.000000000129 -1197.10343631024 -0.000000000046 -1197.10343631027 -0.000000000037 -1197.10343631 19 1.191638451101e+03 -6.822564033246e+03 2.422578196371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873933. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 8.00D+02 2.32D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.78D+02 3.36D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 9.35D-01 9.95D-02. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 5.75D-04 1.90D-03. 93 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 8.68D-08 2.44D-05. 13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.25D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.00D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 625 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.411 2.878 228.372 6.905 2.798 120.796 572.212 30.970 416.720 17.934 9.942 216.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3861.600S 2017-12-19T20:46:31.000+01:00 -18.82774 -18.81609 -18.77931 -18.76936 -18.76736 -18.74182 -14.07335 -14.04961 -14.03710 -10.04869 -10.04131 -10.04001 -10.03217 -9.97302 -9.95905 -9.94814 -9.92453 -9.91394 -9.91192 -9.91139 -9.90956 -9.90585 -9.90531 -9.88482 -1.03116 -1.01786 -0.98426 -0.95319 -0.95072 -0.94118 -0.92998 -0.85893 -0.79612 -0.77130 -0.72205 -0.70698 -0.69436 -0.67917 -0.67109 -0.61587 -0.60638 -0.58621 -0.56709 -0.55256 -0.55116 -0.53791 -0.51623 -0.50753 -0.49632 -0.49220 -0.47206 -0.46005 -0.44696 -0.43478 -0.42470 -0.41687 -0.41264 -0.40930 -0.40824 -0.40121 -0.39384 -0.38875 -0.38043 -0.37628 -0.37113 -0.36545 -0.35826 -0.35417 -0.35072 -0.34325 -0.33597 -0.32534 -0.32291 -0.31662 -0.31477 -0.31370 -0.30400 -0.29829 -0.27830 -0.26522 -0.25976 -0.25451 -0.24318 -0.23918 -0.23514 -0.23084 -0.23034 -0.22307 -0.19769 -0.08494 -0.06912 -0.05360 -0.04097 -0.00970 0.00703 0.02367 0.03239 0.04444 0.07576 0.07951 0.09294 0.09437 0.09809 0.10216 0.10553 0.10939 0.11291 0.12066 0.12861 0.12985 0.13154 0.13981 0.14555 0.14845 0.15619 0.15934 0.16250 0.16753 0.17499 0.17668 0.18054 0.18609 0.18814 0.19757 0.20524 0.21261 0.21358 0.21720 0.22552 0.22948 0.24310 0.24797 0.24994 0.25703 0.25992 0.26485 0.26739 0.27099 0.27454 0.28269 0.28858 0.29248 0.29477 0.30314 0.30593 0.30952 0.32111 0.32852 0.32980 0.33185 0.34539 0.34927 0.35514 0.36276 0.36571 0.36859 0.37237 0.38506 0.38926 0.39863 0.40271 0.40911 0.41315 0.41472 0.42053 0.42535 0.43016 0.43695 0.45248 0.46334 0.47170 0.47932 0.48066 0.48446 0.48922 0.50750 0.51226 0.52393 0.53728 0.55133 0.55583 0.58018 0.58386 0.59638 0.60560 0.60855 0.62494 0.64259 0.65279 0.65543 0.67556 0.68952 0.69308 0.71678 0.72653 0.73673 0.75990 0.76519 0.78029 0.79179 0.80375 0.81152 0.82108 0.83528 0.83852 0.84791 0.86621 0.87488 0.88198 0.89393 0.90140 0.90439 0.91626 0.92725 0.93371 0.94826 0.95037 0.97606 0.99097 1.01032 1.01650 1.02133 1.03871 1.04139 1.05401 1.07205 1.07405 1.07744 1.09223 1.09983 1.10652 1.11252 1.12017 1.12763 1.16525 1.17211 1.19465 1.21852 1.24195 1.26438 1.28481 1.29856 1.33730 1.34940 1.40248 1.47704 1.49695 1.54911 1.64221 1.66695 1.73367 1.73921 1.78912 1.83042 22.28119 22.34659 22.40557 22.46415 22.48367 22.49978 22.50740 22.55059 22.59109 22.59922 22.60680 22.62099 22.65484 22.68065 22.76922 31.41984 31.50517 31.53820 41.47432 41.50198 41.53010 41.54970 41.55946 41.57969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.403442 -0.299529 -0.301655 -0.204729 -0.202511 -0.252005 -0.443563 -0.425697 0.063272 -0.016067 0.291910 0.261569 0.381169 -0.258475 -0.253760 -0.657459 -0.648213 0.444185 -0.385169 -0.381427 -0.364870 -0.224661 -0.219344 -0.234563 0.338811 0.388056 0.243168 0.227349 0.224761 0.241402 0.224467 0.259799 0.222342 0.273959 0.226205 0.206790 0.267921 0.202247 0.220817 0.279719 0.227635 0.229416 0.230169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C C C C C C C C -0.015387 -0.299529 -0.301655 -0.204729 -0.202511 -0.252005 -0.104752 -0.157775 0.063272 -0.016067 0.291910 0.261569 0.381169 0.212043 0.212403 0.049149 0.058741 0.444185 -0.182923 -0.160609 -0.085151 0.002974 0.010073 -0.004395 0.00000 -3.28282667e-01 -1.66716786e+00 4.99767894e-03 3.51411047e+02 2.87796935e+00 2.28372349e+02 6.90543298e+00 2.79756759e+00 1.20795577e+02 -5.5956 -2.4633 -0.0007 -0.0006 -0.0004 1.9468 20.6241 24.0046 28.2238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3366 23.9517 28.1982 28.9966 39.0445 48.3746 58.2126 69.1126 85.0892 87.5979 110.1628 116.8917 140.7504 153.3151 172.9681 183.6589 202.0628 207.0457 217.1167 241.8408 245.1058 259.7686 296.4472 304.8733 315.7303 333.5507 360.8628 379.8472 404.1328 405.8833 426.0556 443.3104 457.4616 494.0793 513.7786 534.4537 594.2685 614.8550 619.1339 627.9884 662.1815 699.1679 704.6498 712.7687 720.1710 748.4375 758.0201 771.4374 807.8719 818.6758 821.2639 841.3824 855.1497 859.5209 916.9947 945.3573 947.7359 984.3094 984.9446 987.3887 1002.3297 1005.3787 1007.7839 1020.5304 1023.7026 1066.8476 1087.2613 1096.2405 1099.7283 1134.6500 1145.9825 1155.5806 1161.8363 1173.1270 1184.7927 1198.0810 1219.4228 1240.4238 1272.1030 1274.7348 1315.3678 1326.5483 1347.5743 1352.6201 1354.9006 1389.8654 1394.7607 1401.2935 1438.3760 1457.7123 1459.5587 1461.8018 1463.3578 1464.3078 1481.1936 1482.1145 1483.4845 1520.2999 1573.0583 1598.1388 1613.6136 1647.2972 1653.4936 1673.7483 2960.2022 2996.4580 2997.7965 3034.0130 3036.4591 3091.0946 3093.2475 3099.5878 3102.4174 3114.9754 3125.2160 3126.9700 3130.1370 3143.0318 3157.9868 3169.0790 3367.9620 3458.4146 3531.0260 3.9187 4.5093 4.5807 4.1600 2.6650 4.5978 3.9206 5.2717 6.1633 3.9360 5.7984 6.0498 5.4782 4.6344 3.0424 1.8829 2.0368 2.6248 2.9546 2.1119 6.1440 4.9106 3.4097 3.8091 3.7720 3.8722 2.2118 5.7491 2.5709 2.4692 2.5560 3.2437 6.6666 1.9188 3.5037 3.0182 6.0121 6.4767 1.7949 2.7673 5.3798 1.8069 5.8287 8.2734 7.0929 3.8139 3.2395 1.7475 1.7471 1.5222 2.4169 3.8400 1.2537 4.3895 1.3767 3.7315 1.5779 1.3737 9.3675 6.2507 2.8736 1.3352 3.4231 4.7178 2.2024 4.2394 1.8512 2.1859 2.1557 4.2431 3.0689 1.7152 1.8878 1.0581 1.1133 5.1564 2.1099 1.9108 1.1305 1.1197 1.5406 1.6145 1.5176 1.2700 1.2932 5.9636 1.2290 1.2197 2.3037 1.1033 1.0992 1.2809 1.0750 1.2320 1.0636 2.2222 1.0521 1.9523 6.3914 5.8157 6.0634 7.0848 9.6801 10.8268 1.0866 1.0363 1.0370 1.0594 1.0596 1.0976 1.0980 1.1031 1.1042 1.0875 1.1066 1.1047 1.0867 1.0921 1.0961 1.1004 1.0750 1.0648 1.0777 0.0010 0.0015 0.0021 0.0021 0.0024 0.0063 0.0078 0.0148 0.0263 0.0178 0.0415 0.0487 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