Gaussian 09 GINC-KIMIK2028 CBGUSER 000234984 EM64L-G09RevD.01 18-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 294.2250999999998 0 1 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2338.inp" -scrdir="/scratch/" chk=000234984.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 000234984 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 21 10 17 12 13 11 28 14 32 12 15 16 16 18 15 21 20 21 20 37 38 11 13 22 12 23 24 14 25 26 27 18 29 19 30 31 20 33 34 35 36 1.8081 1.8301 1.4268 1.4751 1.423 0.9967 1.4284 0.9833 1.4817 1.399 1.4357 1.3367 1.4061 1.3764 1.3618 1.3831 1.369 1.3675 1.0091 1.0081 1.5343 1.5323 1.1189 1.5665 1.114 1.118 1.5336 1.1139 1.1057 1.1096 1.4378 1.0834 1.5119 1.1094 1.1058 1.4281 1.0993 1.0996 1.0997 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 14 12 12 15 16 15 20 20 20 37 1 1 1 11 11 13 3 3 3 10 10 12 2 2 2 5 5 11 2 2 2 10 10 14 4 4 4 13 13 26 5 5 7 5 5 6 1 1 1 19 19 30 6 6 15 17 17 17 33 33 34 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 13 28 32 15 16 16 18 21 21 37 38 38 11 13 22 13 22 22 10 12 23 12 23 23 5 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 7 18 18 6 29 29 19 30 31 30 31 31 15 20 20 33 34 35 34 35 35 9 18 18 8 36 36 101.4468 110.6396 109.2379 109.9703 125.0186 128.6389 106.3215 105.972 113.1322 118.9168 120.2873 120.865 118.8475 111.4453 108.9733 110.2271 104.9636 109.0637 112.0803 107.3231 109.3388 109.6125 103.6 114.0115 112.6537 107.3486 107.8627 106.5315 111.2621 109.8576 113.6545 105.2705 104.8997 105.5623 114.3343 114.2735 111.4215 110.0 109.9704 103.0876 111.6522 111.5194 110.2851 129.5162 105.6549 124.8284 111.959 120.7945 127.2465 106.48 109.9001 109.4634 112.015 111.8337 107.1488 110.0921 133.14 116.7679 112.4788 112.3496 110.8205 107.1855 106.8023 106.8666 118.5698 118.7998 122.6304 127.553 116.8265 115.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 10 13 13 13 12 12 12 28 28 28 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 21 21 15 15 21 21 20 20 37 37 38 38 1 1 1 13 13 13 22 22 22 1 1 1 11 11 11 22 22 22 3 3 3 10 10 10 23 23 23 2 2 2 10 10 10 25 25 25 5 5 7 7 1 1 1 30 30 30 31 31 31 6 6 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 10 10 10 17 17 17 12 12 12 13 13 13 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 11 13 22 19 30 31 5 11 24 10 14 25 10 12 23 13 26 27 2 11 24 2 11 24 7 18 7 18 6 29 6 29 5 29 15 20 5 18 8 36 9 18 7 36 8 18 8 18 3 12 23 3 12 23 3 12 23 2 14 25 2 14 25 2 14 25 2 5 24 2 5 24 2 5 24 4 26 27 4 26 27 4 26 27 6 20 6 20 33 34 35 33 34 35 33 34 35 8 9 8 9 72.7986 -171.8354 -48.4473 -160.3973 -38.8754 78.5449 115.4931 -4.496 -126.8652 20.3282 141.302 -100.896 170.1582 -78.0948 45.8496 -67.2762 56.0932 173.6862 -171.3467 -53.5466 73.2001 10.5547 128.3548 -104.8986 2.0259 -178.2326 -179.5215 0.2201 178.1894 -1.7787 -0.1882 179.8437 0.0675 -179.9669 0.0772 -179.8661 -179.766 0.5372 -0.2699 179.806 -179.8319 0.127 -0.0506 179.8743 -179.9815 0.0613 -0.1119 179.9309 -101.9083 142.4747 19.6832 140.2807 24.6637 -98.1278 20.0132 -95.6038 141.6047 -147.3267 98.0912 -31.9736 -27.8495 -142.4317 87.5035 90.3966 -24.1855 -154.2503 -127.1918 115.3196 -9.3172 -13.0138 -130.5024 104.8608 110.6714 -6.8172 -131.454 82.5751 -39.8051 -163.6876 -162.6254 74.9944 -48.8881 -31.1664 -153.5466 82.5709 -0.1909 179.7627 179.5662 -0.4802 -59.9373 61.1173 -179.4123 179.8974 -59.0479 60.4224 59.5914 -179.354 -59.8836 -179.9449 0.0123 0.1148 -179.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11678 LenP2D= 36527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.41D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00268 0.00327 0.00453 0.00611 0.00637 0.00859 0.01061 0.01164 0.01577 0.01672 0.01693 0.01841 0.01891 0.01960 0.02120 0.02120 0.02131 0.02187 0.02921 0.03125 0.03993 0.04374 0.04926 0.04974 0.05122 0.05226 0.05308 0.05471 0.05601 0.05636 0.05740 0.05820 0.06048 0.06101 0.06406 0.06798 0.08169 0.09271 0.11176 0.11537 0.11716 0.13533 0.13632 0.13822 0.14842 0.15905 0.15962 0.16002 0.16004 0.16014 0.16052 0.16078 0.16240 0.17386 0.19183 0.20039 0.20901 0.21957 0.22433 0.23128 0.23763 0.24176 0.24456 0.24989 0.24998 0.25057 0.25808 0.26631 0.27690 0.28114 0.29078 0.29653 0.31399 0.31765 0.31850 0.32131 0.32333 0.32532 0.32659 0.32847 0.33102 0.33172 0.33247 0.33618 0.33719 0.33747 0.33776 0.35305 0.35600 0.38149 0.39001 0.40223 0.40678 0.41828 0.41990 0.44736 0.46109 0.46275 0.46480 0.49274 0.49815 0.50848 0.51414 0.51574 0.53509 0.55101 0.77855 RFO step: Lambda=-3.74806523D-08. 1 2 0.00052731 0.00000020 0.00000045 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.55903 3.60743 2.75939 2.86995 2.72463 1.93702 2.76504 1.87418 2.79751 2.63893 2.65690 2.54658 2.65867 2.59123 2.58698 2.60532 2.57477 2.57983 1.92419 1.92419 2.90674 2.91089 2.09124 2.95338 2.10186 2.09472 2.88800 2.09264 2.09970 2.08342 2.68282 2.05199 2.89837 2.08094 2.08614 2.69534 2.08837 2.08679 2.08974 2.06625 1.71997 1.89335 1.83924 1.87786 2.17610 2.24555 1.85859 1.81706 1.95938 2.07265 2.09225 2.07886 2.11206 2.00046 1.93409 1.88752 1.80326 1.89983 1.93825 1.96006 1.97487 1.95516 1.77341 1.90330 1.88718 1.90620 1.86845 1.91721 1.95512 1.89880 1.91784 1.82923 1.86446 1.86571 2.01835 1.95161 1.92358 1.94448 1.94310 1.84671 1.90743 1.91380 1.90724 2.24654 1.83948 2.19714 1.97152 2.11663 2.19486 1.90261 1.85909 1.87298 1.96577 1.94816 1.91077 1.93809 2.31165 2.03342 1.94982 1.94038 1.91480 1.88948 1.88231 1.88494 2.07286 2.07571 2.13461 2.22806 2.02963 2.02549 1.38048 -2.87040 -0.74213 -2.97699 -0.85150 1.19365 2.29791 0.17763 -1.90407 0.24518 2.39545 -1.82865 -3.12863 -1.13324 1.00558 -1.00037 1.13376 -3.07920 -2.90598 -0.83908 1.28463 0.32938 2.39627 -1.76320 0.07910 -3.06914 -3.13881 -0.00386 3.06934 -0.09120 0.00813 3.13078 -0.00857 -3.13021 0.00590 3.13916 3.13681 0.00312 -0.00235 3.14150 -3.13787 0.00354 -0.00091 3.13843 3.13737 -0.00404 0.00086 -3.14055 -1.39927 2.76850 0.77856 2.77773 0.66231 -1.32762 0.71659 -1.39883 2.89442 -2.72330 1.51221 -0.70838 -0.57256 -2.62023 1.44237 1.46158 -0.58609 -2.80668 -2.63160 1.56244 -0.55031 -0.52654 -2.61569 1.55475 1.47538 -0.61377 -2.72652 1.06248 -1.09209 3.10088 3.09036 0.93578 -1.15443 -0.95827 -3.11285 1.08012 -0.00120 -3.13592 3.13400 -0.00072 -1.03195 1.08097 -3.11843 -3.09141 -0.97848 1.10530 1.03399 -3.13627 -1.05249 -3.13567 0.00574 -0.00277 3.13864 -0.00006 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00020 -0.00004 -0.00002 -0.00003 -0.00011 0.00001 -0.00004 -0.00001 -0.00003 -0.00010 0.00005 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00014 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00012 0.00001 0.00007 0.00005 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00005 -0.00008 0.00004 0.00003 0.00016 -0.00008 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-0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00073 -0.00073 -0.00067 0.00027 0.00027 0.00026 0.00063 0.00051 0.00065 -0.00050 -0.00052 -0.00055 0.00056 0.00052 0.00063 -0.00051 -0.00047 -0.00045 -0.00025 -0.00019 -0.00031 -0.00029 -0.00022 -0.00034 0.00005 -0.00022 0.00008 -0.00019 0.00003 0.00010 -0.00001 0.00007 0.00020 0.00012 -0.00032 -0.00010 -0.00030 0.00002 0.00015 -0.00027 0.00000 0.00006 -0.00019 0.00022 -0.00004 -0.00009 0.00005 -0.00001 -0.00006 -0.00009 -0.00001 0.00001 -0.00002 0.00005 -0.00005 -0.00008 0.00000 0.00026 0.00019 0.00029 0.00029 0.00022 0.00033 0.00022 0.00015 0.00025 -0.00027 -0.00029 -0.00026 -0.00030 -0.00033 -0.00030 -0.00044 -0.00046 -0.00043 0.00030 0.00025 0.00031 0.00038 0.00033 0.00040 0.00031 0.00026 0.00033 0.00032 0.00014 0.00006 -0.00012 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00015 -0.00010 0.00008 0.00014 -0.00033 0.00001 -0.00002 -0.00004 -0.00017 0.00007 -0.00004 0.00001 -0.00007 -0.00011 0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00018 0.00001 0.00005 -0.00002 0.00007 0.00003 0.00000 0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00011 -0.00003 0.00004 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00009 -0.00007 0.00020 -0.00006 -0.00019 0.00001 0.00001 0.00012 0.00017 -0.00007 -0.00018 -0.00008 -0.00003 0.00002 0.00009 0.00017 -0.00003 -0.00021 0.00008 0.00000 0.00004 0.00006 -0.00007 -0.00010 0.00000 0.00005 0.00006 -0.00005 -0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00007 0.00007 -0.00007 -0.00002 0.00002 0.00006 0.00005 -0.00004 -0.00003 0.00007 -0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00049 -0.00055 -0.00045 0.00026 0.00027 0.00023 0.00059 0.00040 0.00058 -0.00030 -0.00018 -0.00028 0.00081 0.00081 0.00092 -0.00078 -0.00080 -0.00080 -0.00041 -0.00031 -0.00048 -0.00053 -0.00043 -0.00060 0.00004 -0.00026 0.00014 -0.00016 0.00009 0.00020 -0.00001 0.00009 0.00017 0.00007 -0.00028 -0.00012 -0.00030 0.00005 0.00012 -0.00024 0.00002 0.00007 -0.00018 0.00018 -0.00006 -0.00011 0.00009 0.00004 0.00011 0.00000 0.00019 0.00018 0.00007 0.00026 0.00028 0.00017 0.00037 0.00009 0.00000 0.00015 0.00013 0.00004 0.00019 -0.00012 -0.00021 -0.00006 -0.00032 -0.00039 -0.00033 -0.00029 -0.00036 -0.00029 -0.00056 -0.00063 -0.00056 0.00041 0.00038 0.00048 0.00055 0.00051 0.00062 0.00042 0.00038 0.00048 0.00028 0.00015 -0.00001 -0.00014 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00009 -0.00004 0.00007 0.00012 3.55870 3.60744 2.75937 2.86991 2.72445 1.93709 2.76501 1.87418 2.79744 2.63882 2.65693 2.54655 2.65863 2.59122 2.58698 2.60533 2.57478 2.57982 1.92420 1.92420 2.90693 2.91089 2.09129 2.95336 2.10193 2.09476 2.88800 2.09268 2.09975 2.08341 2.68288 2.05199 2.89833 2.08094 2.08614 2.69535 2.08838 2.08682 2.08977 2.06624 1.72007 1.89332 1.83928 1.87791 2.17609 2.24558 1.85858 1.81707 1.95940 2.07266 2.09228 2.07889 2.11201 2.00056 1.93403 1.88772 1.80320 1.89964 1.93825 1.96007 1.97499 1.95533 1.77334 1.90312 1.88709 1.90617 1.86846 1.91730 1.95529 1.89877 1.91763 1.82931 1.86446 1.86575 2.01841 1.95155 1.92347 1.94448 1.94315 1.84677 1.90738 1.91378 1.90720 2.24650 1.83951 2.19715 1.97152 2.11656 2.19493 1.90253 1.85907 1.87300 1.96583 1.94821 1.91073 1.93806 2.31171 2.03339 1.94985 1.94040 1.91483 1.88945 1.88228 1.88490 2.07285 2.07573 2.13461 2.22804 2.02967 2.02548 1.37999 -2.87094 -0.74258 -2.97673 -0.85123 1.19388 2.29850 0.17802 -1.90349 0.24488 2.39527 -1.82893 -3.12782 -1.13243 1.00650 -1.00115 1.13296 -3.08000 -2.90639 -0.83939 1.28415 0.32885 2.39584 -1.76380 0.07913 -3.06940 -3.13868 -0.00402 3.06944 -0.09100 0.00812 3.13087 -0.00840 -3.13014 0.00562 3.13904 3.13650 0.00316 -0.00223 3.14126 -3.13785 0.00361 -0.00109 3.13861 3.13731 -0.00415 0.00095 -3.14051 -1.39916 2.76849 0.77875 2.77791 0.66238 -1.32736 0.71688 -1.39866 2.89479 -2.72322 1.51220 -0.70823 -0.57243 -2.62020 1.44255 1.46146 -0.58630 -2.80674 -2.63193 1.56204 -0.55064 -0.52683 -2.61605 1.55446 1.47481 -0.61440 -2.72708 1.06289 -1.09172 3.10135 3.09091 0.93630 -1.15382 -0.95785 -3.11246 1.08061 -0.00092 -3.13578 3.13399 -0.00086 -1.03199 1.08094 -3.11848 -3.09141 -0.97848 1.10529 1.03397 -3.13629 -1.05252 -3.13576 0.00569 -0.00270 3.13876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.002446 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.008106e-08 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 21 10 17 12 13 11 28 14 32 12 15 16 16 18 15 21 20 21 20 37 38 11 13 22 12 23 24 14 25 26 27 18 29 19 30 31 20 33 34 35 36 1.8834 1.909 1.4602 1.5187 1.4418 1.025 1.4632 0.9918 1.4804 1.3965 1.406 1.3476 1.4069 1.3712 1.369 1.3787 1.3625 1.3652 1.0182 1.0182 1.5382 1.5404 1.1066 1.5629 1.1123 1.1085 1.5283 1.1074 1.1111 1.1025 1.4197 1.0859 1.5338 1.1012 1.1039 1.4263 1.1051 1.1043 1.1058 1.0934 -DE/DX = -0.0001|-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 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 12 11 14 12 12 15 16 15 20 20 20 37 1 1 1 11 11 13 3 3 3 10 10 12 2 2 2 5 5 11 2 2 2 10 10 14 4 4 4 13 13 26 5 5 7 5 5 6 1 1 1 19 19 30 6 6 15 17 17 17 33 33 34 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 13 28 32 15 16 16 18 21 21 37 38 38 11 13 22 13 22 22 10 12 23 12 23 23 5 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 7 18 18 6 29 29 19 30 31 30 31 31 15 20 20 33 34 35 34 35 35 9 18 18 8 36 36 98.5469 108.4809 105.3806 107.5937 124.6816 128.6606 106.4891 104.1098 112.2644 118.7541 119.8771 119.1099 121.0124 114.6182 110.8153 108.147 103.3192 108.8523 111.0533 112.3032 113.1514 112.0226 101.609 109.0513 108.1274 109.2171 107.0541 109.8481 112.0203 108.7931 109.884 104.8071 106.8255 106.8973 115.6429 111.8191 110.2128 111.4103 111.3315 105.8087 109.2876 109.6525 109.2771 128.7175 105.3945 125.8868 112.9598 121.2741 125.7561 109.0115 106.518 107.3136 112.6303 111.6214 109.4792 111.0445 132.4476 116.5064 111.7164 111.1753 109.7099 108.2595 107.8485 107.9991 118.7663 118.9295 122.3042 127.6583 116.2895 116.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 17 10 10 10 13 13 13 12 12 12 28 28 28 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 21 21 15 15 21 21 20 20 37 37 38 38 1 1 1 13 13 13 22 22 22 1 1 1 11 11 11 22 22 22 3 3 3 10 10 10 23 23 23 2 2 2 10 10 10 25 25 25 5 5 7 7 1 1 1 30 30 30 31 31 31 6 6 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 10 10 10 17 17 17 12 12 12 13 13 13 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 11 13 22 19 30 31 5 11 24 10 14 25 10 12 23 13 26 27 2 11 24 2 11 24 7 18 7 18 6 29 6 29 5 29 15 20 5 18 8 36 9 18 7 36 8 18 8 18 3 12 23 3 12 23 3 12 23 2 14 25 2 14 25 2 14 25 2 5 24 2 5 24 2 5 24 4 26 27 4 26 27 4 26 27 6 20 6 20 33 34 35 33 34 35 33 34 35 8 9 8 79.0955 -164.4615 -42.5209 -170.5689 -48.7875 68.3914 131.6607 10.1772 -109.0952 14.0481 137.2495 -104.774 -179.2574 -64.9299 57.6157 -57.3171 64.9597 -176.4254 -166.5003 -48.076 73.6036 18.8719 137.2962 -101.0242 4.5319 -175.8486 -179.8408 -0.2213 175.8605 -5.2251 0.4659 179.3803 -0.4912 -179.3478 0.3381 179.8607 179.7257 0.1785 -0.1345 179.9946 -179.7868 0.203 -0.0521 179.819 179.7582 -0.2312 0.0491 -179.9404 -80.1722 158.6231 44.6081 159.1524 37.9477 -76.0673 41.0578 -80.1469 165.8381 -156.0338 86.6432 -40.587 -32.8053 -150.1283 82.6415 83.7425 -33.5805 -160.8107 -150.7797 89.521 -31.5305 -30.1685 -149.8678 89.0807 84.5328 -35.1664 -156.2179 60.8755 -62.5724 177.6671 177.0644 53.6165 -66.1441 -54.905 -178.3529 61.8866 -0.0687 -179.675 179.5649 -0.0414 -59.1266 61.9353 -178.6731 -177.1246 -56.0627 63.3289 59.2432 -179.6949 -60.3033 -179.6608 0.3286 -0.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2250999999998 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.916456 0.000000 3.532840 3.461030 0.000000 4.589963 3.017625 5.838305 0.000000 4.767318 2.343489 3.453450 5.192786 0.000000 6.487817 4.137594 5.674857 6.418973 2.298518 0.000000 5.547379 4.483234 3.285172 7.404337 2.510446 3.651319 0.000000 7.517396 6.428534 5.714685 9.243077 4.119468 3.787778 2.449734 0.000000 8.551841 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70.7448 14.1321 24.9550 -19.1222 -6459.0063 -2536.7313 -767.7004 389.7289 -362.7815 193.4610 -43.7900 114.1784 -40.4468 -1813.3014 -1197.6473 -570.5612 46.0326 49.7771 -4.2697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2250999999998 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089897 0.000000 3.488212 3.671490 0.000000 4.841315 2.881192 6.049090 0.000000 5.202907 2.397233 3.289148 5.213413 0.000000 7.227895 4.207371 5.429095 6.605350 2.295850 0.000000 5.693526 4.484046 2.725142 7.332245 2.495150 3.649855 0.000000 7.907388 6.450317 5.146685 9.277659 4.102248 3.781200 2.451459 0.000000 9.218826 7.002518 6.859148 9.603928 4.684928 3.107596 4.229134 2.361355 0.000000 1.883356 2.423834 2.475508 3.874260 3.690911 5.871446 4.585319 6.917949 8.110467 0.000000 2.885583 2.431727 1.441810 4.812846 2.523680 4.728876 3.053676 5.384565 6.680305 1.538182 0.000000 4.136632 1.460206 2.508627 4.295045 1.480376 3.727795 3.101316 5.223955 6.115643 2.403340 1.562860 0.000000 2.825175 1.518712 3.703801 2.471665 3.550368 5.448554 5.203425 7.333188 8.094974 1.540375 2.414634 2.417563 0.000000 3.599438 2.446576 4.882861 1.463198 4.797877 6.597054 6.568881 8.729041 9.407851 2.597281 3.774755 3.592863 1.528264 0.000000 5.815768 3.727275 3.327542 6.570488 1.396463 2.330104 1.371221 2.727578 3.695768 4.509957 3.062622 2.548385 4.708935 6.047264 0.000000 6.207339 2.881569 4.684762 5.295950 1.405971 1.347592 3.589751 4.523242 4.357516 4.737247 3.783302 2.601683 4.183647 5.267619 2.245310 0.000000 1.908969 5.288347 3.310779 6.328341 6.044587 8.206248 5.860715 8.137369 9.830275 2.873994 3.521963 4.928261 4.271123 4.926394 6.377415 7.274576 0.000000 7.012851 4.584372 4.741175 7.277871 2.240137 1.406907 2.485565 2.416106 2.445263 5.745517 4.369320 3.677099 5.697467 6.994139 1.419689 2.172505 7.717846 0.000000 2.811426 6.656915 4.588063 7.513813 7.318282 9.370947 6.924590 9.028896 10.784506 4.257686 4.835164 6.320312 5.541186 6.169474 7.533476 8.520413 1.533751 8.820834 0.000000 7.994434 5.954121 5.503722 8.681491 3.573356 2.592770 2.864822 1.378675 1.365186 6.869615 5.400744 4.929338 6.990424 8.337673 2.420191 3.584180 8.516610 1.426314 9.502702 0.000000 6.854883 5.793833 3.909539 8.645976 3.631685 4.109841 1.368970 1.362510 3.599978 5.900646 4.368058 4.442476 6.531132 7.921832 2.275251 4.455566 6.904032 2.724604 7.814133 2.358908 0.000000 2.463727 2.881388 2.595646 4.108285 4.224642 6.486001 4.979886 7.400960 8.704298 1.106639 2.165809 2.788724 2.195937 2.711136 5.020184 5.324974 2.837617 6.320941 4.341413 7.427614 6.303795 0.000000 2.947414 2.871811 2.125699 5.159460 2.588454 4.474789 3.011747 5.075899 6.273613 2.172560 1.112258 2.182046 2.771868 4.274373 2.948689 3.687686 3.839706 4.094611 4.910805 5.053406 4.180544 3.072383 0.000000 4.720645 2.111885 2.602315 4.701602 2.116016 4.224339 3.302474 5.452129 6.455888 2.892439 2.202202 1.108481 3.085033 3.943491 2.944053 3.181614 5.189663 4.089776 6.662506 5.255369 4.607161 2.850481 3.073441 0.000000 2.877154 2.123774 4.256261 2.699230 3.804306 5.417279 5.479764 7.421475 8.030491 2.206135 2.867450 3.015775 1.107377 2.175161 4.904829 4.245450 4.614424 5.742426 5.679414 7.007564 6.725078 3.106308 2.784237 3.899501 0.000000 4.047176 2.694487 4.792450 2.135024 4.950611 6.861498 6.598849 8.837279 9.624884 2.804237 3.921816 3.619698 2.166091 1.111116 6.164489 5.524750 4.997351 7.185666 6.351742 8.511796 7.966888 2.480176 4.660391 3.645596 3.089873 0.000000 3.301058 3.417124 5.340888 2.058008 5.677571 7.510206 7.265669 9.472789 10.246664 2.902203 4.304229 4.450714 2.164351 1.102499 6.854972 6.207338 4.658936 7.848500 5.725622 9.153383 8.606506 3.008437 4.713869 4.842322 2.519332 1.805248 0.000000 4.341008 4.054285 1.025029 6.680830 3.001387 4.902887 1.772366 4.158185 5.982349 3.330605 1.978248 2.694141 4.364100 5.639227 2.637356 4.384521 4.205749 4.018098 5.353872 4.618203 2.894867 3.550676 2.342736 2.786880 4.817321 5.576803 6.186238 0.000000 6.313456 2.624446 5.268874 4.564464 2.177381 2.169156 4.580014 5.605561 5.275767 4.825380 4.189405 2.904974 3.944864 4.798066 3.276864 1.085868 7.555581 3.232463 8.828207 4.621857 5.521233 5.396296 4.160219 3.480138 3.971822 5.110857 5.768586 5.143202 0.000000 2.460106 5.129306 2.453118 6.650050 5.476447 7.619204 4.952896 7.208273 9.022327 2.872650 3.029036 4.476781 4.392166 5.263438 5.622780 6.790538 1.101188 6.988754 2.205621 7.687870 5.933994 2.844470 3.386519 4.669864 4.798236 5.259490 5.214339 3.264925 7.209369 0.000000 2.473291 5.422925 3.714417 6.201111 6.437066 8.683200 6.410764 8.779694 10.460699 3.077508 3.959123 5.165293 4.403691 4.750889 6.885174 7.661578 1.103940 8.260133 2.195186 9.128821 7.520154 2.654528 4.509872 5.242756 4.937032 4.622447 4.443029 4.687716 7.860705 1.800570 0.000000 5.305997 2.458207 5.948156 0.991771 4.654290 5.883354 6.921933 8.748988 8.936423 4.054955 4.711909 3.891135 2.617599 2.000457 6.045163 4.583804 6.737509 6.647031 8.012144 8.068895 8.206010 4.293846 5.080394 4.247248 2.923274 2.415214 2.877180 6.462852 3.777271 6.908798 6.645968 0.000000 2.997761 7.017466 5.436648 7.449035 7.959319 10.007509 7.821134 9.952843 11.600867 4.647057 5.480790 6.895261 5.742592 6.161952 8.311933 9.083615 2.197269 9.575101 1.105115 10.338647 8.769751 4.729205 5.544693 7.276472 5.810120 6.409781 5.538160 6.262906 9.279250 3.125909 2.559188 8.064089 0.000000 3.015718 6.816899 4.670266 7.854017 7.226506 9.126586 6.689872 8.612520 10.344764 4.532743 4.869637 6.413785 5.760391 6.587768 7.319164 8.388728 2.189849 8.525024 1.104284 9.111348 7.464046 4.845544 4.704341 6.885195 5.728130 6.897724 6.197416 5.287546 8.763214 2.545040 3.114468 8.308668 1.790378 0.000000 3.806806 7.445384 4.999842 8.399691 7.985763 10.069198 7.338770 9.411304 11.314796 5.039741 5.510409 6.983105 6.417457 7.006462 8.093710 9.256899 2.172400 9.416442 1.105845 10.010363 8.142872 4.952047 5.679744 7.193930 6.657743 7.057175 6.592703 5.718094 9.624990 2.568623 2.535862 8.871711 1.786985 1.788022 0.000000 7.116630 6.560874 4.099314 9.384379 4.557905 5.202334 2.096560 2.088200 4.448287 6.327985 4.846573 5.159676 7.158687 8.537422 3.269477 5.494987 6.888278 3.817724 7.675631 3.328687 1.093414 6.647711 4.705039 5.238412 7.390577 8.533562 9.148884 3.100239 6.544467 5.852115 7.515112 9.008820 8.695189 7.309356 7.869007 0.000000 9.492313 6.967082 7.340245 9.405568 4.786830 2.819774 4.840474 3.287065 1.018235 8.328855 6.984385 6.261951 8.123217 9.365591 4.051043 4.160144 10.266882 2.654339 11.265121 2.070132 4.423832 8.953760 6.571573 6.645234 8.008871 9.624270 10.235490 6.538707 4.936596 9.526606 10.871637 8.690484 12.021061 10.845164 11.863377 5.349714 0.000000 9.939708 7.937328 7.481335 10.579083 5.585592 4.122514 4.784272 2.544083 1.018237 8.905615 7.435259 6.977973 8.988595 10.332232 4.482443 5.353973 10.440135 3.356899 11.323544 2.062293 3.899558 9.484795 7.009270 7.280761 8.922648 10.535163 11.149075 6.548571 6.288922 9.584186 11.102684 9.927563 12.182512 10.836944 11.796081 4.556568 1.772563 0.000000 0.4354990 0.1626117 0.1246936 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11549 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.47D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1363.33655283397 -1363.33589097142 0.000661862548 -1363.58599115599 -0.250100184570 -1363.56893126736 0.017059888636 -1363.64505536760 -0.076124100243 -1363.65206148057 -0.007006112970 -1363.65254328891 -0.000481808340 -1363.65264065863 -0.000097369717 -1363.65265202618 -0.000011367554 -1363.65278279019 -0.000130764011 -1363.65278299935 -0.000000209154 -1363.65278329733 -0.000000297980 -1363.65278364144 -0.000000344111 -1363.65278365811 -0.000000016672 -1363.65278365884 -0.000000000732 -1363.65278365906 -0.000000000222 -1363.65278365907 -0.000000000007 -1363.65278366 17 1.358693319204e+03 -6.951233211349e+03 2.353855848267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40542273e-01 -3.70439376e-01 2.04686128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 7 7 7 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 -0.013149583 0.008550808 -0.029548632 0.002492992 0.015376672 0.004459834 0.000579258 -0.023172511 0.019767814 -0.004112227 0.023616792 -0.012866810 0.012650833 0.002082050 -0.007453678 0.008417641 0.002380157 -0.006619082 -0.012099121 0.005757234 0.004098509 0.000155407 0.001875861 -0.000803041 -0.004781824 0.001716427 0.001893593 0.006201506 0.006314532 0.008667901 0.008611049 0.006301724 0.009768277 0.011892850 0.003610987 -0.002860613 -0.006960402 0.004278070 0.006687546 -0.011357653 -0.009497002 -0.008024907 0.011429460 -0.001374553 -0.004931808 -0.005889479 -0.017513828 0.013534561 -0.000896853 -0.011620391 0.018051659 -0.011692449 -0.000362350 0.007270899 -0.003022655 -0.014886186 -0.006455240 -0.001115777 -0.004567360 0.002475099 0.005275885 -0.001174130 -0.002512199 0.007225018 0.002283451 -0.005675829 -0.002938436 0.010018185 -0.001164108 0.000263750 -0.008911344 -0.006781739 -0.008863868 -0.003570883 0.002301554 0.002088099 -0.008126772 0.003320353 0.004982986 -0.003929473 0.002798455 0.000845821 0.002525121 -0.001208847 -0.000164928 0.001477566 -0.000456819 -0.001650157 0.001817413 -0.003780231 0.000026943 -0.000447669 -0.001018095 0.004845473 0.002872494 0.001024596 -0.003322941 0.002549606 -0.001776259 0.003680428 0.001551901 -0.000682493 -0.001405690 -0.003562918 0.002403820 -0.000938413 0.006075943 -0.002504688 -0.002250506 0.008072411 -0.002743335 0.004947567 -0.008388035 0.001343982 0.029548632 0.007893261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1363.67600566426 -1363.67601195607 -0.000006291806 -1363.67601193165 0.000000024422 -1363.67601198531 -0.000000053663 -1363.67601199055 -0.000000005233 -1363.67601199201 -0.000000001461 -1363.67601199216 -0.000000000159 -1363.67601199216 0.000000000005 -1363.67601199 8 1.358268375994e+03 -6.912285954471e+03 2.334543176795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.077530 -18.798436 -18.761522 -18.749068 -14.084204 -14.041042 -14.030585 -14.019041 -14.014159 -10.015345 -10.013081 -9.995586 -9.983948 -9.982547 -9.974372 -9.970575 -9.953903 -9.952457 -9.948109 -9.920572 -9.892758 -7.678354 -5.701906 -5.697220 -5.686985 -0.989283 -0.963456 -0.929988 -0.925972 -0.920146 -0.880204 -0.839223 -0.810904 -0.757534 -0.721000 -0.709200 -0.704465 -0.647796 -0.632060 -0.619512 -0.610278 -0.574943 -0.555517 -0.547338 -0.532343 -0.525688 -0.506661 -0.489646 -0.479959 -0.473882 -0.465519 -0.450063 -0.438704 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0.538110 0.545150 0.558765 0.570673 0.587555 0.596926 0.611535 0.616106 0.623808 0.632057 0.650649 0.660413 0.669169 0.693846 0.724696 0.728564 0.743431 0.759853 0.767757 0.786883 0.798709 0.808481 0.817900 0.835609 0.844629 0.872465 0.877313 0.891722 0.905243 0.911854 0.918363 0.925763 0.936044 0.953244 0.970634 0.989703 0.992797 1.005825 1.015221 1.034225 1.049910 1.059798 1.073317 1.075190 1.082939 1.089381 1.105527 1.125336 1.135489 1.147451 1.181217 1.195401 1.216449 1.231534 1.244640 1.270802 1.292775 1.319460 1.345176 1.362987 1.436609 1.457123 1.468511 1.542112 1.653363 1.758822 1.810032 5.154453 5.171248 5.290330 7.441478 22.329938 22.434973 22.442474 22.485509 22.499585 22.526981 22.558514 22.577028 22.599837 22.632180 22.657976 22.694261 31.433419 31.467693 31.504035 31.528899 31.547950 41.483136 41.541810 41.573547 191.683537 121.096245 29.117231 29.118876 29.117288 22.043855 22.045740 22.046002 22.047252 22.046237 15.959167 15.956538 15.952914 15.955509 15.956358 15.958355 15.958173 15.950977 15.958559 15.956119 15.957944 15.957449 18.393003 17.452815 17.460197 17.473769 2.050569 2.051374 2.507916 2.408978 2.006031 1.968082 2.088517 2.140238 1.727489 1.857918 1.598870 1.794368 1.776444 1.752697 1.798798 1.759491 1.663543 1.579277 1.467291 1.519610 1.477314 1.649644 1.563336 1.546004 1.542652 1.545514 1.672979 1.241686 1.568942 1.660433 1.390811 1.118572 1.327596 1.326077 1.292718 1.507768 1.620078 1.398336 1.463435 1.396051 1.367881 1.556888 1.134178 1.823028 1.985543 2.096672 1.920859 1.778959 1.859311 1.675021 2.023046 2.091129 2.054095 2.239416 2.171830 1.691215 1.901098 1.778727 1.889265 1.956679 2.013261 2.015194 2.210108 1.527952 2.029356 1.571477 2.031463 1.669256 1.239975 1.474141 1.491921 1.662531 1.520370 1.889652 1.682474 1.518035 1.578676 1.391733 1.615547 1.905820 1.631872 1.718003 1.509750 1.435626 1.362830 1.587739 1.429993 1.595000 1.731992 1.515263 1.963242 1.680628 1.556240 1.572219 1.620682 1.491014 2.068051 1.611685 1.393440 1.377011 1.521062 1.422466 1.723375 1.494500 1.775021 1.593142 1.617637 1.379600 1.610543 2.067468 1.576988 2.273186 2.222829 1.891080 1.689469 2.161130 2.273997 1.983495 1.901266 2.100908 1.961961 2.375822 1.945939 2.253964 2.203427 2.632497 2.413229 2.205903 2.132165 2.102919 2.379586 2.109684 2.450309 2.278792 2.189929 2.519325 2.334465 3.002942 2.114219 2.901527 2.297294 2.491488 2.315764 2.249186 2.558006 2.310197 2.256228 2.142274 2.226228 2.376778 2.442493 2.620745 2.513628 2.700469 2.600407 2.741206 2.703841 2.668740 2.718104 2.623410 2.673291 2.852785 2.679926 2.998167 2.867162 2.712846 2.735173 2.999883 3.037746 2.885046 3.033985 2.944048 2.867390 2.805567 2.689294 2.788165 2.901940 2.805971 2.612415 2.787912 2.673713 2.872722 2.709892 2.839862 2.850832 2.858015 2.783440 2.929540 3.065968 2.919186 3.064556 2.890378 2.987575 3.333107 3.809027 3.800105 4.031904 3.700673 4.068642 4.647849 5.084502 5.303481 13.862490 13.872086 13.871038 29.729722 57.407213 57.411536 57.402549 57.398976 57.409209 57.405560 57.403049 57.400127 57.389519 57.379787 57.377395 57.395456 80.071415 80.072799 80.071126 80.070018 80.069419 105.851645 105.843844 105.843756 495.219144 1.358268375994D+03 PT5507.900S 2017-12-18T02:22:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N N N N 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 0.222306 -0.296866 -0.448315 -0.418231 -0.209964 -0.074638 -0.079148 -0.066623 -0.603931 -0.663869 -0.048811 -0.090779 -0.038254 -0.370898 0.156586 -0.193913 -0.597478 -0.098098 -0.669659 0.169614 -0.358774 0.330843 0.292447 0.276357 0.279757 0.214148 0.231148 0.372694 0.285660 0.284038 0.258554 0.347501 0.229196 0.233772 0.224688 0.240407 0.344218 0.334315 0.00000 -14.04104 -14.03059 -14.01904 -14.01416 -10.01534 -10.01308 -9.99559 -9.98395 -9.98255 -9.97437 -9.97057 -9.95390 -9.95246 -9.94811 -9.92057 -9.89276 -7.67835 -5.70191 -5.69722 -5.68698 -0.98928 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07753 -18.79844 -18.76152 -18.74907 -14.08420 -14.04104 -14.03059 -14.01904 -14.01416 -10.01534 -10.01308 -9.99559 -9.98395 -9.98255 -9.97437 -9.97057 -9.95390 -9.95246 -9.94811 -9.92057 -9.89276 -7.67835 -5.70191 -5.69722 -5.68698 -0.98928 -0.96346 -0.92999 -0.92597 -0.92015 -0.88020 -0.83922 -0.81090 -0.75753 -0.72100 -0.70920 -0.70446 -0.64780 -0.63206 -0.61951 -0.61028 -0.57494 -0.55552 -0.54734 -0.53234 -0.52569 -0.50666 -0.48965 -0.47996 -0.47388 -0.46552 -0.45006 -0.43870 -0.42720 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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 0.74105 1.22734 0.97793 1.00827 1.06979 0.88384 1.80431 1.79293 1.79767 0.21057 0.21192 0.21173 0.76838 0.62694 0.68128 0.75382 0.45055 0.61783 1.13240 0.85933 0.94274 0.93211 1.01782 1.09774 1.28835 0.27053 0.35803 0.41333 1.13231 0.85948 0.93958 0.91784 1.13070 1.09350 1.22656 0.33230 0.35789 0.45680 1.13236 0.85948 0.94832 0.90613 1.11293 1.02297 1.29870 0.33491 0.31488 0.50306 1.15923 0.83092 0.83314 0.70300 0.99694 0.98607 1.10178 0.12700 0.08949 0.36325 1.15984 0.83025 0.88846 0.78245 0.99596 0.98832 0.91445 0.09153 0.13841 0.29391 1.15965 0.83046 0.86908 0.76684 1.06787 0.94030 0.95165 0.24671 0.01444 0.33199 1.15971 0.83040 0.88407 0.72841 1.05870 0.98246 0.90015 0.17448 0.07602 0.26688 1.15906 0.83134 0.82190 0.74026 0.98559 1.01302 1.15670 0.21415 0.21014 0.47209 1.17434 0.81400 0.70457 0.81255 0.86025 0.84925 0.90189 0.12819 0.07768 0.27055 1.17443 0.81402 0.73948 0.53398 0.87848 0.78048 0.89546 0.02117 0.06059 0.14169 1.17449 0.81400 0.75188 0.57353 0.75070 0.81698 0.95155 0.02412 0.04888 0.15159 1.17451 0.81392 0.74582 0.57504 0.73099 0.86582 0.92975 0.02108 0.05746 0.14981 1.17439 0.81418 0.74552 0.60237 0.93553 0.72369 0.93450 0.16318 0.04966 0.18428 1.17426 0.81408 0.76591 0.25208 0.87798 0.87025 0.85258 0.01784 -0.05011 0.18755 1.17444 0.81417 0.78202 0.44294 0.86022 0.89419 0.80378 0.10739 0.12799 0.19048 1.17436 0.81424 0.72136 0.76069 0.96028 0.79873 0.86907 0.22434 0.10787 0.14004 1.17420 0.81399 0.75239 0.38425 0.91523 0.85589 0.87516 0.03199 0.06432 0.23449 1.17423 0.81440 0.72332 0.68725 0.91516 0.88602 0.90936 0.19041 0.16333 0.19838 1.17442 0.81407 0.77936 0.24664 0.87676 0.89049 0.77981 0.07372 0.04496 0.14668 1.17446 0.81421 0.78225 0.46433 0.83030 0.95586 0.77032 0.18715 0.15326 0.20074 0.50750 0.20618 0.51082 0.24484 0.51152 0.22798 0.51244 0.22746 0.51210 0.29412 0.51210 0.25155 0.44661 0.16175 0.50811 0.20268 0.50528 0.18674 0.51198 0.24166 0.48515 0.16425 0.50909 0.26695 0.50854 0.25997 0.50827 0.26932 0.51496 0.23319 0.48555 0.16457 0.48573 0.17603 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 S O O O N N N N N 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 0.163839 -0.312370 -0.446952 -0.433753 -0.190821 -0.083550 -0.178987 -0.061286 -0.604256 -0.593268 -0.039779 -0.057718 -0.064223 -0.327316 0.237574 -0.197612 -0.570974 -0.101910 -0.661857 0.173096 -0.332887 0.286324 0.244342 0.260506 0.260100 0.193777 0.236351 0.391646 0.289217 0.307977 0.246355 0.350598 0.223959 0.231486 0.222407 0.251850 0.349879 0.338239 0.00000 1.02582571e+00 -3.42328652e-01 3.18569294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6074 -0.8701 0.8097 2.8655 -120.4127 -138.1766 -132.4224 13.5881 -10.5209 3.2717 9.9246 -7.8394 -2.0852 13.5881 -10.5209 3.2717 283.0982 -15.6063 47.2143 56.2445 -34.9058 -4.1261 47.8205 17.8060 25.7650 -10.5105 -6879.7678 -2811.7620 -435.7410 261.0947 -365.1248 75.8193 -13.9181 32.9560 -34.8024 -1998.0422 -1358.7170 -554.1370 -17.8280 8.4093 -66.6650 0 -1363.676012 8.628E-9 2.184E-5 7.3786658,-5.8283762,-1.5502896,10.1024518,-7.8220682,2.4324404 C01 [X(C12H17N5O3S1)] 1.0258257 -0.3423287 0.3185693 @ 0.000032872 0.000045330 0.000030838 0.000004108 0.000016436 0.000008281 -0.000043606 0.000037337 -0.000029047 -0.000001897 -0.000001735 -0.000009109 -0.000002438 -0.000018846 0.000023284 -0.000004719 -0.000007252 0.000026895 -0.000005383 -0.000002290 0.000010365 0.000006762 -0.000004260 0.000001948 -0.000007100 -0.000002974 0.000008969 -0.000084442 -0.000026192 -0.000067323 0.000061065 -0.000066402 0.000102950 0.000019664 0.000001607 -0.000052066 0.000006863 -0.000016597 0.000013062 -0.000005012 0.000018053 -0.000021934 -0.000022865 0.000031159 0.000014984 0.000026030 -0.000006632 -0.000021868 -0.000006555 0.000001637 0.000002217 0.000011189 0.000013185 -0.000024391 -0.000002135 0.000004986 -0.000010696 -0.000001250 -0.000008296 -0.000000474 -0.000009019 -0.000015585 -0.000011889 0.000010521 -0.000000053 0.000016296 -0.000008378 0.000013562 -0.000024372 -0.000004215 -0.000015502 0.000006070 -0.000005481 0.000004157 -0.000011605 0.000004341 -0.000002054 0.000015199 0.000005405 -0.000004639 0.000008681 0.000018347 -0.000002125 -0.000007732 -0.000005467 -0.000004975 0.000008137 -0.000001351 0.000004069 -0.000001517 0.000001772 0.000001814 -0.000003227 0.000014377 0.000009680 0.000016025 -0.000005869 0.000007535 -0.000006075 -0.000001230 0.000005641 -0.000009551 -0.000004502 0.000001641 -0.000002082 0.000001411 0.000000393 0.000001182 0.000003122 -0.000001781 -0.000000379 0.000005066 -0.000010030 -0.000000044 294.2250999999998 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234984 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2250999999998 0 1 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3295.inp" -scrdir="/scratch/" chk=000234984-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 000234984 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000049 0.026806 0.008192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.121743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.7984147783 252 584 252 82 82 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 38 38 38 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 0 294.2250999999998 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089897 0.000000 3.488212 3.671490 0.000000 4.841315 2.881192 6.049090 0.000000 5.202906 2.397234 3.289148 5.213413 0.000000 7.227894 4.207372 5.429095 6.605350 2.295850 0.000000 5.693526 4.484046 2.725141 7.332245 2.495150 3.649855 0.000000 7.907387 6.450317 5.146684 9.277659 4.102247 3.781199 2.451458 0.000000 9.218825 7.002519 6.859148 9.603928 4.684928 3.107596 4.229134 2.361356 0.000000 1.883355 2.423834 2.475507 3.874261 3.690911 5.871446 4.585319 6.917948 8.110467 0.000000 2.885583 2.431728 1.441809 4.812846 2.523680 4.728876 3.053675 5.384564 6.680305 1.538182 0.000000 4.136632 1.460206 2.508627 4.295045 1.480376 3.727795 3.101316 5.223954 6.115643 2.403340 1.562860 0.000000 2.825174 1.518712 3.703800 2.471666 3.550368 5.448554 5.203425 7.333187 8.094974 1.540375 2.414634 2.417564 0.000000 3.599438 2.446576 4.882860 1.463199 4.797878 6.597054 6.568881 8.729041 9.407851 2.597281 3.774755 3.592864 1.528264 0.000000 5.815767 3.727276 3.327542 6.570488 1.396463 2.330104 1.371221 2.727577 3.695768 4.509957 3.062621 2.548384 4.708935 6.047264 0.000000 6.207338 2.881569 4.684761 5.295950 1.405971 1.347592 3.589751 4.523241 4.357516 4.737247 3.783302 2.601682 4.183647 5.267618 2.245309 0.000000 1.908970 5.288347 3.310780 6.328341 6.044588 8.206248 5.860715 8.137368 9.830276 2.873994 3.521964 4.928262 4.271123 4.926394 6.377415 7.274576 0.000000 7.012851 4.584373 4.741175 7.277871 2.240137 1.406907 2.485564 2.416105 2.445263 5.745516 4.369320 3.677099 5.697468 6.994139 1.419689 2.172505 7.717846 0.000000 2.811427 6.656916 4.588064 7.513814 7.318282 9.370947 6.924591 9.028896 10.784507 4.257687 4.835165 6.320313 5.541187 6.169475 7.533477 8.520413 1.533751 8.820835 0.000000 7.994433 5.954122 5.503722 8.681491 3.573356 2.592770 2.864822 1.378675 1.365186 6.869615 5.400744 4.929338 6.990424 8.337673 2.420191 3.584180 8.516610 1.426314 9.502703 0.000000 6.854883 5.793833 3.909539 8.645976 3.631684 4.109841 1.368970 1.362510 3.599978 5.900645 4.368057 4.442476 6.531131 7.921832 2.275251 4.455566 6.904033 2.724603 7.814133 2.358908 0.000000 2.463726 2.881388 2.595645 4.108285 4.224641 6.486001 4.979885 7.400959 8.704298 1.106639 2.165808 2.788724 2.195937 2.711136 5.020183 5.324973 2.837617 6.320941 4.341414 7.427614 6.303794 0.000000 2.947414 2.871812 2.125698 5.159460 2.588454 4.474789 3.011747 5.075898 6.273613 2.172560 1.112258 2.182046 2.771868 4.274373 2.948689 3.687686 3.839707 4.094611 4.910806 5.053406 4.180544 3.072383 0.000000 4.720644 2.111885 2.602314 4.701602 2.116016 4.224339 3.302474 5.452128 6.455889 2.892439 2.202202 1.108481 3.085033 3.943490 2.944054 3.181614 5.189663 4.089776 6.662507 5.255370 4.607161 2.850481 3.073440 0.000000 2.877154 2.123773 4.256261 2.699230 3.804306 5.417279 5.479764 7.421474 8.030491 2.206136 2.867451 3.015775 1.107377 2.175162 4.904829 4.245449 4.614425 5.742426 5.679415 7.007564 6.725077 3.106308 2.784238 3.899500 0.000000 4.047175 2.694487 4.792449 2.135025 4.950611 6.861498 6.598849 8.837279 9.624884 2.804237 3.921816 3.619699 2.166091 1.111115 6.164489 5.524750 4.997351 7.185665 6.351743 8.511796 7.966888 2.480175 4.660391 3.645595 3.089873 0.000000 3.301058 3.417124 5.340888 2.058008 5.677571 7.510206 7.265669 9.472789 10.246665 2.902204 4.304230 4.450714 2.164351 1.102500 6.854972 6.207338 4.658937 7.848500 5.725622 9.153383 8.606506 3.008437 4.713870 4.842322 2.519332 1.805248 0.000000 4.341008 4.054286 1.025029 6.680830 3.001387 4.902887 1.772366 4.158184 5.982349 3.330605 1.978248 2.694141 4.364099 5.639227 2.637356 4.384521 4.205749 4.018097 5.353873 4.618203 2.894867 3.550675 2.342736 2.786880 4.817321 5.576803 6.186238 0.000000 6.313455 2.624446 5.268873 4.564464 2.177381 2.169156 4.580014 5.605560 5.275767 4.825381 4.189406 2.904974 3.944864 4.798066 3.276864 1.085868 7.555581 3.232463 8.828208 4.621857 5.521233 5.396296 4.160219 3.480138 3.971821 5.110857 5.768586 5.143202 0.000000 2.460106 5.129307 2.453118 6.650050 5.476447 7.619204 4.952897 7.208273 9.022328 2.872649 3.029036 4.476781 4.392166 5.263438 5.622780 6.790538 1.101188 6.988755 2.205621 7.687870 5.933994 2.844470 3.386520 4.669865 4.798237 5.259489 5.214339 3.264926 7.209370 0.000000 2.473292 5.422926 3.714418 6.201112 6.437066 8.683200 6.410764 8.779694 10.460700 3.077508 3.959123 5.165293 4.403691 4.750890 6.885174 7.661578 1.103940 8.260134 2.195187 9.128821 7.520154 2.654528 4.509873 5.242756 4.937032 4.622447 4.443029 4.687716 7.860705 1.800569 0.000000 5.305996 2.458206 5.948155 0.991771 4.654290 5.883354 6.921933 8.748987 8.936422 4.054955 4.711909 3.891135 2.617599 2.000457 6.045162 4.583803 6.737510 6.647030 8.012144 8.068895 8.206009 4.293846 5.080394 4.247247 2.923273 2.415214 2.877180 6.462851 3.777271 6.908797 6.645968 0.000000 2.997762 7.017465 5.436648 7.449035 7.959319 10.007509 7.821134 9.952842 11.600867 4.647056 5.480790 6.895261 5.742591 6.161952 8.311933 9.083614 2.197268 9.575101 1.105115 10.338647 8.769751 4.729204 5.544693 7.276471 5.810120 6.409780 5.538160 6.262906 9.279250 3.125908 2.559187 8.064089 0.000000 3.015719 6.816899 4.670266 7.854018 7.226506 9.126586 6.689872 8.612519 10.344764 4.532742 4.869637 6.413785 5.760391 6.587769 7.319164 8.388727 2.189849 8.525024 1.104283 9.111348 7.464046 4.845544 4.704342 6.885194 5.728131 6.897723 6.197416 5.287547 8.763214 2.545040 3.114468 8.308668 1.790378 0.000000 3.806807 7.445384 4.999842 8.399692 7.985764 10.069198 7.338771 9.411304 11.314797 5.039741 5.510410 6.983106 6.417457 7.006462 8.093711 9.256899 2.172400 9.416442 1.105845 10.010364 8.142873 4.952047 5.679744 7.193930 6.657744 7.057175 6.592703 5.718095 9.624990 2.568623 2.535862 8.871711 1.786985 1.788021 0.000000 7.116630 6.560875 4.099314 9.384379 4.557905 5.202334 2.096561 2.088200 4.448287 6.327985 4.846573 5.159676 7.158687 8.537422 3.269478 5.494987 6.888278 3.817724 7.675632 3.328687 1.093414 6.647711 4.705039 5.238412 7.390577 8.533562 9.148885 3.100239 6.544468 5.852116 7.515112 9.008820 8.695189 7.309356 7.869008 0.000000 9.492312 6.967082 7.340245 9.405568 4.786830 2.819773 4.840474 3.287066 1.018236 8.328854 6.984385 6.261950 8.123218 9.365591 4.051043 4.160145 10.266882 2.654339 11.265122 2.070132 4.423833 8.953759 6.571573 6.645234 8.008871 9.624269 10.235490 6.538707 4.936596 9.526607 10.871637 8.690483 12.021061 10.845164 11.863377 5.349714 0.000000 9.939707 7.937328 7.481334 10.579082 5.585591 4.122513 4.784271 2.544082 1.018236 8.905615 7.435259 6.977972 8.988594 10.332231 4.482442 5.353973 10.440135 3.356898 11.323544 2.062292 3.899557 9.484794 7.009269 7.280761 8.922647 10.535163 11.149075 6.548570 6.288922 9.584186 11.102684 9.927562 12.182511 10.836943 11.796081 4.556568 1.772564 0.000000 C12H17N5O3S 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 0 294.2250999999998 AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s11;s2s10;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4354990 0.1626117 0.1246936 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= 13530 NPrTT= 68387 LenC2= 11549 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.47D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1363.37032161430 -1363.35782559316 0.012496021148 -1363.60814985299 -0.250324259832 -1363.58334122197 0.024808631013 -1363.66906659666 -0.085725374684 -1363.67560407484 -0.006537478177 -1363.67593717714 -0.000333102306 -1363.67602615771 -0.000088980565 -1363.67603911356 -0.000012955853 -1363.67602906497 0.000010048588 -1363.67602917964 -0.000000114671 -1363.67602940810 -0.000000228459 -1363.67602958989 -0.000000181788 -1363.67602960149 -0.000000011601 -1363.67602960215 -0.000000000657 -1363.67602960226 -0.000000000110 -1363.67602960220 0.000000000053 -1363.67602960 17 1.358268228873e+03 -6.912285509977e+03 2.334542836723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227733. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.15D+02 1.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.97D+02 2.95D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 6.97D-01 8.34D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.01D-04 1.65D-03. 90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 8.47D-08 2.55D-05. 13 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.66D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.54D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.116 2.104 207.847 -12.704 -12.541 119.254 419.637 1.133 387.559 -41.544 -42.954 221.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3399S 2017-12-18T02:36:56.000+01:00 -88.07754 -18.79843 -18.76152 -18.74907 -14.08421 -14.04104 -14.03059 -14.01905 -14.01416 -10.01534 -10.01309 -9.99560 -9.98396 -9.98255 -9.97437 -9.97057 -9.95391 -9.95246 -9.94811 -9.92057 -9.89276 -7.67836 -5.70192 -5.69723 -5.68700 -0.98928 -0.96346 -0.92999 -0.92597 -0.92015 -0.88021 -0.83923 -0.81091 -0.75753 -0.72100 -0.70920 -0.70446 -0.64780 -0.63206 -0.61951 -0.61028 -0.57495 -0.55552 -0.54734 -0.53234 -0.52569 -0.50666 -0.48964 -0.47996 -0.47388 -0.46552 -0.45007 -0.43871 -0.42720 -0.41727 -0.41278 -0.40760 -0.40172 -0.39692 -0.38774 -0.37743 -0.37449 -0.36339 -0.35721 -0.34405 -0.33972 -0.32483 -0.31348 -0.30716 -0.30066 -0.28153 -0.27690 -0.27162 -0.26875 -0.25740 -0.24734 -0.24497 -0.22545 -0.22325 -0.21906 -0.21553 -0.19008 -0.07974 -0.05553 -0.02569 -0.01383 -0.00016 0.03013 0.04844 0.05702 0.06277 0.07981 0.08733 0.08975 0.09614 0.09954 0.10554 0.11140 0.11655 0.11820 0.12120 0.12576 0.13766 0.14174 0.15029 0.15680 0.16309 0.16600 0.17212 0.17460 0.17796 0.18254 0.18418 0.19516 0.20313 0.20685 0.21337 0.22093 0.22494 0.22979 0.23426 0.24013 0.25025 0.25308 0.26505 0.26602 0.27762 0.28276 0.28749 0.28980 0.29497 0.29708 0.30205 0.30755 0.31689 0.32060 0.32779 0.33862 0.34173 0.35515 0.36438 0.37145 0.37767 0.38711 0.39045 0.39316 0.39800 0.40847 0.41730 0.42753 0.43596 0.45137 0.45855 0.46178 0.46550 0.48056 0.49865 0.51025 0.51447 0.52154 0.53811 0.54515 0.55875 0.57067 0.58755 0.59692 0.61153 0.61610 0.62381 0.63205 0.65065 0.66040 0.66917 0.69383 0.72468 0.72855 0.74341 0.75984 0.76775 0.78688 0.79870 0.80848 0.81788 0.83559 0.84462 0.87246 0.87731 0.89172 0.90524 0.91184 0.91836 0.92577 0.93604 0.95324 0.97062 0.98970 0.99279 1.00581 1.01522 1.03423 1.04991 1.05978 1.07331 1.07519 1.08293 1.08938 1.10552 1.12533 1.13548 1.14746 1.18120 1.19540 1.21643 1.23154 1.24462 1.27079 1.29277 1.31947 1.34518 1.36299 1.43659 1.45712 1.46852 1.54212 1.65337 1.75883 1.81004 5.15443 5.17124 5.29032 7.44147 22.32993 22.43497 22.44247 22.48550 22.49959 22.52698 22.55851 22.57703 22.59984 22.63218 22.65798 22.69425 31.43342 31.46768 31.50403 31.52890 31.54794 41.48314 41.54181 41.57355 191.68353 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 S O O O N N N N N 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 0.163873 -0.312352 -0.446990 -0.433768 -0.190881 -0.083528 -0.178969 -0.061316 -0.604271 -0.593412 -0.039475 -0.057701 -0.064270 -0.327289 0.237520 -0.197608 -0.570971 -0.101979 -0.661879 0.173155 -0.332854 0.286359 0.244246 0.260499 0.260091 0.193778 0.236359 0.391647 0.289226 0.307979 0.246353 0.350599 0.223965 0.231490 0.222411 0.251845 0.349880 0.338239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N N N N C C C C C C C C C C C C 0.163873 -0.312352 -0.055343 -0.083169 -0.190881 -0.083528 -0.178969 -0.061316 0.083848 -0.307053 0.204770 0.202798 0.195821 0.102848 0.237520 0.091618 -0.016639 -0.101979 0.015987 0.173155 -0.081009 0.00000 1.00024978e+00 -3.85633619e-01 3.49381594e-01 2.53116078e+02 2.10392266e+00 2.07847056e+02 -1.27035322e+01 -1.25405929e+01 1.19253627e+02 -3.9403 -0.0011 0.0002 0.0005 2.8609 5.7923 29.4490 29.9452 39.1552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4299 29.8117 39.0439 61.1931 64.6207 76.3901 88.1020 99.0374 136.6317 152.3424 173.8208 194.7835 209.7590 237.5750 242.7490 248.4366 270.8169 288.0004 308.9325 317.2010 360.2381 400.7946 429.7875 464.4606 468.4855 519.3826 539.1004 551.0448 556.8785 557.7348 563.5410 608.8874 615.2837 625.7926 643.3850 664.1586 710.4295 754.7095 792.0250 793.3374 796.7310 830.2946 842.2723 866.3685 878.3017 930.5250 952.0806 961.5845 982.6619 996.6119 1006.4434 1013.5577 1017.9169 1043.2778 1045.9091 1057.4485 1083.8675 1092.1113 1112.1402 1146.5825 1170.8372 1179.4569 1190.2193 1205.2380 1222.5968 1241.6239 1247.5299 1268.6819 1280.3404 1288.7183 1293.8749 1301.3117 1317.0002 1325.9013 1337.8171 1346.2517 1356.7884 1373.3480 1381.5903 1383.7674 1397.3660 1432.7275 1455.2452 1470.8862 1471.9677 1473.1473 1477.8042 1483.4949 1539.3104 1581.4424 1637.1918 2948.4741 2961.8351 2965.9190 2984.5456 2994.6248 3010.7681 3020.8826 3025.9895 3075.5943 3083.8345 3087.7426 3112.6858 3172.1016 3262.7047 3536.1695 3552.2935 3690.2983 5.7746 5.6226 3.8373 5.5024 4.5405 2.6807 4.9087 4.3767 4.0527 4.1216 6.4748 4.9873 6.2919 3.4405 3.3014 1.4794 3.9384 5.0804 5.6848 4.5280 5.3551 3.6117 1.4359 3.0287 3.6833 8.7227 1.3355 3.2049 1.6478 1.8490 3.7821 5.8673 5.7459 4.8191 4.6981 9.4040 7.2177 4.8195 7.0291 1.1044 4.1700 3.2999 1.6638 4.5467 1.2252 1.4265 3.6364 2.6143 5.5534 1.7763 2.4430 5.4591 3.7323 3.7627 1.4284 2.6443 3.1860 3.7605 2.1376 4.6019 1.2143 1.6930 1.3283 1.2695 2.4938 1.2416 1.4482 1.7007 1.5926 1.6572 1.8851 1.6373 1.3195 2.7774 1.3887 1.4206 1.2691 1.9591 6.6619 1.3995 1.2085 3.0635 1.0832 1.0837 1.0591 3.6010 1.3280 1.0491 8.4824 1.8126 2.8579 1.0759 1.0683 1.0765 1.0356 1.0852 1.0851 1.0602 1.0847 1.1003 1.0993 1.0957 1.1069 1.0926 1.0988 1.0445 1.0657 1.1056 0.0029 0.0029 0.0034 0.0121 0.0112 0.0092 0.0224 0.0253 0.0446 0.0564 0.1153 0.1115 0.1631 0.1144 0.1146 0.0538 0.1702 0.2483 0.3197 0.2684 0.4094 0.3418 0.1563 0.3849 0.4763 1.3864 0.2287 0.5734 0.3011 0.3389 0.7077 1.2816 1.2816 1.1119 1.1458 2.4440 2.1463 1.6174 2.5979 0.4095 1.5596 1.3403 0.6954 2.0107 0.5568 0.7277 1.9421 1.4242 3.1595 1.0395 1.4580 3.3042 2.2785 2.4130 0.9206 1.7421 2.2052 2.6426 1.5577 3.5645 0.9808 1.3876 1.1086 1.0865 2.1962 1.1278 1.3280 1.6128 1.5382 1.6216 1.8594 1.6336 1.3484 2.8769 1.4644 1.5170 1.3764 2.1771 7.4921 1.5788 1.3903 3.7051 1.3516 1.3814 1.3520 4.6043 1.7088 1.3602 11.8419 2.6710 4.5134 5.5108 5.5218 5.5794 5.4348 5.7340 5.7955 5.7005 5.8516 6.1323 6.1596 6.1550 6.3190 6.4775 6.8920 7.6951 7.9232 8.8713 0.7529 0.3391 2.1461 0.5747 1.6271 2.5462 1.2059 3.2004 4.2263 3.3222 2.2144 4.0198 4.1375 4.5959 0.6814 0.4326 5.3191 3.0240 4.3773 7.2458 11.3860 12.7672 165.7079 23.7847 4.7566 8.8881 220.2175 21.4597 4.2903 10.7316 15.8014 4.2306 2.1114 12.2045 45.0382 15.1165 25.3710 7.0078 6.3428 8.7105 43.5120 17.2245 11.0999 11.8915 114.7393 5.7709 89.1879 29.8000 160.9067 25.4349 8.0780 48.4464 18.1657 20.5787 1.3562 1.0881 20.5541 45.1953 3.0724 21.1719 11.0007 65.2792 30.3556 3.4156 33.0461 11.4815 3.6327 63.8054 95.9791 38.5484 24.5719 8.2365 0.9722 12.6455 41.1243 48.8911 18.7276 40.4207 13.0009 26.0941 19.4691 47.8307 3.2649 4.9036 27.7668 29.6315 149.3644 9.4697 43.2411 29.6848 661.7554 533.2294 65.4463 485.4352 29.6377 28.1132 4.9046 24.0683 32.0057 21.6941 18.6873 15.4515 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