Gaussian 09 GINC-KIMIK2025 CBGUSER 000220488 EM64L-G09RevD.01 5-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4975.inp" -scrdir="/scratch/" chk=000220488.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 000220488 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 10 11 13 14 13 6 7 8 12 13 31 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 28 29 30 15 16 32 33 34 35 36 37 38 1.4426 1.4419 1.3797 1.4842 1.2145 1.5008 1.5005 1.5013 1.4847 1.3992 1.02 1.5371 1.1105 1.1127 1.5367 1.1113 1.1111 1.5374 1.1107 1.111 1.5334 1.112 1.1081 1.1044 1.1037 1.1037 1.1045 1.1136 1.1186 1.5189 1.5182 1.1129 1.0981 1.0982 1.0956 1.0964 1.1013 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 13 6 6 7 12 12 13 4 4 4 9 9 17 4 4 4 10 10 19 4 4 4 11 11 21 6 6 6 12 12 23 1 1 1 7 7 25 1 1 1 8 8 27 5 5 5 9 9 29 2 2 3 2 2 2 15 15 16 14 14 14 33 33 34 14 14 14 36 36 37 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 14 7 8 8 13 31 31 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 3 5 5 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.1955 116.9812 111.225 110.5497 109.6609 118.3221 116.3262 117.4532 108.872 113.0525 108.3736 110.5107 109.2768 106.6634 108.6551 112.9455 108.4092 109.7759 109.7494 107.2628 108.5465 108.4077 113.0231 109.6149 109.7095 107.4931 112.6521 109.1025 110.5321 109.2023 110.1754 104.8707 110.5324 108.9658 102.4199 111.7616 112.2891 110.4515 110.5778 102.4498 108.9878 112.2534 111.6915 110.4713 113.5707 107.1901 108.4499 111.1607 109.5276 106.6686 124.0189 108.2502 127.6075 102.1158 108.0736 106.9875 114.3275 112.6304 111.8694 111.5517 111.1638 111.2658 106.6696 107.8702 108.1172 111.8312 110.6605 111.6042 107.2792 107.7555 107.4965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 14 14 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 31 31 31 12 12 31 31 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 16 16 16 32 32 32 2 2 2 15 15 15 32 32 32 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 25 26 8 27 28 3 5 15 16 32 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 9 29 30 9 29 30 2 3 2 3 12 23 24 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 5 29 30 5 29 30 5 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 58.5767 -64.6075 178.3914 -58.6482 -178.4593 64.4927 5.0258 -171.2026 160.9204 -78.1983 42.4252 76.5643 -46.6581 -164.6742 -161.3588 75.4188 -42.5973 -178.2747 59.6715 -59.0492 59.1344 -62.9194 178.3599 177.8958 58.894 -60.1607 -59.1133 -178.1151 62.8302 85.1282 -151.6947 -36.8773 -63.191 59.9862 174.8035 -161.4196 22.5267 -13.4556 170.4907 168.3409 46.8946 -67.9226 -66.9294 171.6243 56.8071 50.147 -71.2993 173.8835 -58.0438 63.5028 -171.7302 65.9187 -172.5347 -47.7678 -176.4262 -54.8796 69.8874 58.1053 171.8355 -63.453 176.3448 -69.9251 54.7865 -65.839 47.8911 172.6027 69.4511 -51.5222 -169.1437 -169.1594 69.8673 -47.7542 -54.4828 -175.4561 66.9224 59.7078 -59.2147 -179.7782 -56.7333 -175.6558 63.7807 174.1161 55.1937 -65.3698 -52.6133 66.9265 -173.4092 60.3308 179.8706 -60.4651 -170.1388 -50.599 69.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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= 9870 NPrTT= 49230 LenC2= 8556 LenP2D= 27132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.80D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00024710 0.00000002 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.78208 2.78237 2.66286 2.84022 2.38225 2.80501 2.81103 2.81016 2.78215 2.60364 1.92712 2.91286 2.12063 2.09576 2.90496 2.11719 2.08741 2.90522 2.09192 2.11711 2.92386 2.09179 2.08876 2.10036 2.08359 2.08382 2.10050 2.09226 2.08586 2.89257 2.90212 2.09010 2.08720 2.08517 2.08836 2.08786 2.08444 2.08961 1.90912 2.02272 1.97295 1.95324 1.91557 2.12047 2.10999 2.05177 1.97424 1.94198 1.87074 1.91304 1.89328 1.86632 1.92141 1.93906 1.91346 1.90560 1.89998 1.88355 1.92183 1.90015 1.94817 1.90846 1.90023 1.88434 1.97094 1.89390 1.94271 1.90033 1.88304 1.86994 1.94428 1.91427 1.84119 1.90979 1.93886 1.91444 1.93984 1.84244 1.91449 1.94067 1.91074 1.91465 1.98831 1.88879 1.87250 1.92444 1.90295 1.88354 2.17949 1.90828 2.19533 1.83625 1.90620 1.86796 1.98789 1.94314 1.91675 1.93119 1.93451 1.91869 1.89294 1.89132 1.89416 1.92922 1.92940 1.92105 1.90523 1.89118 1.88681 1.00916 -1.10786 3.11473 -1.01153 -3.11761 1.10393 -0.03344 3.12081 2.71156 -1.43117 0.64291 1.23171 -0.93071 -2.96549 -2.87785 1.24291 -0.79186 -3.08946 1.08060 -0.99976 0.99972 -1.11340 3.08942 3.07307 0.98098 -1.09744 -1.00490 -3.09699 1.10778 1.55716 -2.57899 -0.55073 -1.53619 0.61085 2.63910 -3.12340 0.03099 -0.02851 3.12589 3.08696 0.97847 -1.07506 -1.01803 -3.12652 1.10314 1.01397 -1.09452 3.13514 -1.01384 1.10579 -3.06106 1.11920 -3.04435 -0.92802 -3.11170 -0.99206 1.12426 1.02178 3.06890 -1.09589 3.10883 -1.12724 0.99116 -1.11935 0.92776 3.04617 1.16657 -0.96090 -3.02583 -3.01179 1.14392 -0.92100 -0.98797 -3.11544 1.10282 1.06835 -1.03236 -3.12641 -1.01860 -3.11931 1.06982 3.08579 0.98508 -1.10898 -1.03149 1.07999 -3.12000 1.01542 3.12689 -1.07310 -3.07495 -0.96347 1.11973 -0.00004 0.00004 -0.00002 0.00002 0.00009 0.00004 -0.00001 0.00001 -0.00004 -0.00016 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 0.00010 -0.00001 -0.00018 0.00011 0.00007 -0.00013 0.00004 0.00006 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00004 0.00001 0.00009 0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00005 0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00008 -0.00004 -0.00004 -0.00006 -0.00001 -0.00001 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0.00008 0.00005 0.00010 0.00003 -0.00001 -0.00003 -0.00008 0.00002 -0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00013 -0.00008 0.00000 0.00008 -0.00011 -0.00003 0.00005 0.00001 0.00002 0.00001 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 2.78215 2.78236 2.66285 2.84029 2.38224 2.80498 2.81098 2.81023 2.78225 2.60350 1.92708 2.91288 2.12058 2.09579 2.90498 2.11716 2.08748 2.90518 2.09195 2.11707 2.92387 2.09179 2.08873 2.10036 2.08360 2.08381 2.10050 2.09226 2.08596 2.89255 2.90216 2.09010 2.08716 2.08514 2.08835 2.08780 2.08442 2.08960 1.90915 2.02284 1.97297 1.95321 1.91558 2.12045 2.11000 2.05178 1.97413 1.94200 1.87076 1.91308 1.89335 1.86628 1.92138 1.93907 1.91341 1.90559 1.90008 1.88354 1.92186 1.90017 1.94818 1.90841 1.90023 1.88434 1.97095 1.89388 1.94276 1.90029 1.88306 1.86992 1.94429 1.91426 1.84123 1.90979 1.93884 1.91442 1.93979 1.84247 1.91453 1.94068 1.91073 1.91464 1.98838 1.88872 1.87259 1.92439 1.90295 1.88349 2.17949 1.90831 2.19531 1.83624 1.90625 1.86791 1.98791 1.94310 1.91676 1.93121 1.93450 1.91873 1.89292 1.89130 1.89415 1.92927 1.92938 1.92107 1.90520 1.89115 1.88682 1.00916 -1.10786 3.11474 -1.01153 -3.11759 1.10392 -0.03344 3.12076 2.71151 -1.43117 0.64293 1.23172 -0.93068 -2.96543 -2.87783 1.24295 -0.79180 -3.08949 1.08060 -0.99973 0.99970 -1.11339 3.08947 3.07302 0.98096 -1.09748 -1.00494 -3.09700 1.10775 1.55731 -2.57890 -0.55069 -1.53609 0.61088 2.63910 -3.12344 0.03091 -0.02849 3.12586 3.08691 0.97848 -1.07504 -1.01809 -3.12652 1.10314 1.01391 -1.09452 3.13515 -1.01381 1.10582 -3.06108 1.11922 -3.04434 -0.92805 -3.11165 -0.99203 1.12426 1.02178 3.06891 -1.09589 3.10884 -1.12722 0.99117 -1.11937 0.92775 3.04614 1.16654 -0.96085 -3.02570 -3.01187 1.14392 -0.92092 -0.98808 -3.11547 1.10287 1.06836 -1.03234 -3.12640 -1.01866 -3.11937 1.06976 3.08573 0.98503 -1.10903 -1.03153 1.07994 -3.12004 1.01542 3.12689 -1.07309 -3.07496 -0.96349 1.11971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000033 0.000944 0.000247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.467136e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 10 11 13 14 13 6 7 8 12 13 31 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 28 29 30 15 16 32 33 34 35 36 37 38 1.4722 1.4724 1.4091 1.503 1.2606 1.4843 1.4875 1.4871 1.4723 1.3778 1.0198 1.5414 1.1222 1.109 1.5372 1.1204 1.1046 1.5374 1.107 1.1203 1.5472 1.1069 1.1053 1.1115 1.1026 1.1027 1.1115 1.1072 1.1038 1.5307 1.5357 1.106 1.1045 1.1034 1.1051 1.1049 1.103 1.1058 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 13 6 6 7 12 12 13 4 4 4 9 9 17 4 4 4 10 10 19 4 4 4 11 11 21 6 6 6 12 12 23 1 1 1 7 7 25 1 1 1 8 8 27 5 5 5 9 9 29 2 2 3 2 2 2 15 15 16 14 14 14 33 33 34 14 14 14 36 36 37 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 14 7 8 8 13 31 31 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 3 5 5 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.3843 115.8936 113.0417 111.9124 109.754 121.4939 120.8933 117.5578 113.1157 111.2673 107.1853 109.6091 108.4768 106.9325 110.0885 111.1001 109.633 109.1827 108.8611 107.9193 110.1128 108.8704 111.622 109.3465 108.8753 107.9647 112.9266 108.5126 111.3091 108.8807 107.8904 107.1396 111.3992 109.6796 105.4923 109.4226 111.0887 109.6893 111.1449 105.5643 109.6924 111.1924 109.4771 109.7015 113.9217 108.2198 107.2861 110.2623 109.0312 107.9187 124.8758 109.3366 125.7832 105.2092 109.217 107.0261 113.8978 111.3335 109.8217 110.649 110.8391 109.933 108.4573 108.3648 108.5272 110.536 110.5467 110.0683 109.1614 108.3569 108.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 10 10 10 14 14 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 31 31 31 12 12 31 31 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 16 16 16 32 32 32 2 2 2 15 15 15 32 32 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 25 26 8 27 28 3 5 15 16 32 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 9 29 30 9 29 30 2 3 2 3 12 23 24 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 5 29 30 5 29 30 5 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 57.8207 -63.4758 178.4611 -57.9566 -178.6258 63.2505 -1.9162 178.809 155.3608 -81.9999 36.8363 70.5716 -53.3259 -169.9098 -164.8888 71.2137 -45.3702 -177.0129 61.914 -57.282 57.2798 -63.7933 177.0108 176.0737 56.2058 -62.8788 -57.5766 -177.4445 63.4709 89.2188 -147.765 -31.5548 -88.017 34.9992 151.2094 -178.9578 1.7756 -1.6333 179.1001 176.8696 56.0622 -61.5962 -58.3287 -179.1361 63.2055 58.096 -62.7113 179.6302 -58.0889 63.3574 -175.386 64.1254 -174.4283 -53.1717 -178.2873 -56.8411 64.4155 58.5436 175.8349 -62.7897 178.1226 -64.5861 56.7893 -64.1343 53.157 174.5325 66.8396 -55.0556 -173.367 -172.5628 65.542 -52.7694 -56.6066 -178.5017 63.1868 61.2122 -59.1498 -179.1301 -58.3614 -178.7234 61.2963 176.8027 56.4407 -63.5397 -59.1001 61.8787 -178.763 58.179 179.1578 -61.4839 -176.1816 -55.2027 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 208.12929999999994 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85942 0.94562 0.88276 1.20284 1.10778 1.12310 0.38459 0.31348 0.28352 1.13233 0.85936 0.94521 0.88664 1.12470 1.10928 1.20975 0.32772 0.29349 0.41170 1.13242 0.85928 0.96904 0.83164 1.15370 1.20602 1.06270 0.39561 0.40468 0.24114 1.15955 0.83071 0.84014 0.78995 0.91239 1.04017 1.01532 0.10322 0.20704 0.20048 1.15919 0.83114 0.82643 0.71779 1.03794 1.06168 0.99942 0.27043 0.27039 0.19007 1.17436 0.81418 0.73349 0.62194 0.81450 0.92043 0.88798 0.05751 0.18440 0.12775 1.17433 0.81419 0.73350 0.61676 0.90714 0.82425 0.90488 0.10509 0.09724 0.15701 1.17434 0.81418 0.73407 0.61008 0.84276 0.94195 0.84721 0.05358 0.20846 0.12699 1.17428 0.81418 0.72620 0.60597 0.88023 0.90703 0.88051 0.06944 0.19240 0.12684 1.17439 0.81415 0.74680 0.60318 0.80943 0.97280 0.81736 0.07127 0.21576 0.10687 1.17439 0.81414 0.74681 0.60034 0.91681 0.78852 0.89402 0.13359 0.10233 0.15144 1.17433 0.81425 0.72760 0.65639 0.84532 0.85543 0.92465 0.09895 0.12596 0.21319 1.17445 0.81433 0.80179 0.12386 0.83387 0.81083 0.85732 0.10259 0.10216 0.09727 1.17450 0.81410 0.75328 0.52154 0.77418 0.87508 0.88255 0.06156 0.07346 0.02512 1.17421 0.81428 0.72791 0.68246 0.92275 0.91679 0.89021 0.21091 0.20173 0.16315 1.17420 0.81433 0.72761 0.67518 0.91926 0.90964 0.90618 0.21052 0.18604 0.18566 0.51594 0.30093 0.51403 0.28370 0.51200 0.29236 0.51298 0.27899 0.51260 0.27754 0.51256 0.29206 0.50722 0.26890 0.51365 0.26145 0.51526 0.28783 0.51575 0.27014 0.51593 0.27145 0.51529 0.28860 0.51211 0.27454 0.50443 0.24204 0.49544 0.19741 0.51149 0.25804 0.51096 0.26454 0.51156 0.25422 0.51230 0.27858 0.51122 0.26868 0.50856 0.22761 0.51215 0.27271 -0.1405 -0.3059 -1.8945 1.9242 -107.0551 -97.6873 -97.1514 14.5680 1.4272 -5.2712 -6.4238 2.9440 3.4798 14.5680 1.4272 -5.2712 -107.8384 16.4634 2.8605 -18.5292 11.2617 -16.9105 18.5030 0.6623 4.3203 0.2219 -7103.4351 -1105.3964 -558.3365 183.6877 15.3214 -194.2991 51.5071 88.2766 48.8288 -1410.3208 -1236.7827 -275.5943 -36.5798 28.2107 -65.6915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.397275 0.000000 8.156148 2.367764 0.000000 2.913754 6.174323 5.773854 0.000000 7.164286 2.273684 2.349182 4.515825 0.000000 4.314908 4.984627 4.725668 1.484349 3.139582 0.000000 2.486358 6.113940 5.677516 1.487532 4.892888 2.478806 0.000000 2.482831 7.120238 7.059457 1.487071 5.518172 2.462148 2.432984 0.000000 5.323180 4.503609 3.592545 2.525026 2.531564 1.541420 3.119394 3.831810 0.000000 1.472211 7.606593 7.071254 2.479248 6.417036 3.824993 1.537236 2.863512 4.466023 0.000000 1.472365 8.428199 8.208709 2.479355 6.900037 3.814500 2.866973 1.537375 4.982489 2.402947 0.000000 6.749014 3.675880 2.893605 3.900676 1.472253 2.574498 4.535893 5.016977 1.547238 5.959283 6.327671 0.000000 7.819000 1.409126 1.260631 5.377443 1.377784 4.170128 5.417999 6.498868 3.359211 6.910727 7.777228 2.487001 0.000000 9.348253 1.502980 2.804660 7.334882 3.659518 6.272436 7.044012 8.344968 5.679693 8.455947 9.555239 4.945778 2.468675 0.000000 10.419131 2.410193 4.210820 8.451892 4.642251 7.325953 8.230439 9.310366 6.902916 9.656090 10.582419 6.041250 3.680018 1.530683 0.000000 8.753993 2.477277 3.299701 7.132453 4.330107 6.330255 6.540592 8.149341 5.833707 7.813505 9.188330 5.493931 3.175331 1.535737 2.570228 0.000000 4.567038 4.303733 4.540557 2.161242 2.809238 1.122187 2.715909 2.837670 2.190046 4.163500 4.244569 2.814340 3.770171 5.599050 6.535277 5.629956 0.000000 4.822647 5.515039 5.369146 2.099050 3.492824 1.109030 3.403609 2.564130 2.165516 4.576010 3.998611 2.789421 4.725003 6.908184 7.846140 7.147668 1.792813 0.000000 2.774628 5.707052 5.675476 2.160538 4.812472 2.779201 1.120371 2.736413 3.589869 2.179482 3.305950 4.789977 5.259215 6.591250 7.662809 6.002728 2.542503 3.715443 0.000000 3.427531 5.706772 4.929433 2.130043 4.561216 2.713640 1.104608 3.394855 2.762121 2.163590 3.855167 4.167547 4.883521 6.515577 7.821514 5.981754 3.009865 3.749221 1.799149 0.000000 3.431350 7.453096 7.397909 2.121715 5.653709 2.672907 3.391134 1.106999 4.016653 3.854935 2.171765 5.020704 6.787853 8.779402 9.690512 8.759373 3.186987 2.293339 3.750127 4.229242 0.000000 2.765648 6.837280 7.134712 2.166631 5.490218 2.773943 2.741333 1.120325 4.264650 3.300316 2.175557 5.281967 6.431971 8.043741 8.880109 7.815000 2.690531 2.929782 2.567342 3.759558 1.801556 0.000000 5.447119 5.495360 4.282519 2.737547 3.459131 2.164434 3.482325 4.025375 1.106928 4.570509 4.989256 2.174323 4.254557 6.624982 7.885835 6.787832 3.096571 2.496585 4.211266 3.101440 4.074737 4.701918 0.000000 5.269555 4.263663 3.120474 2.822501 2.743803 2.199094 2.851365 4.253993 1.105324 4.192367 5.235605 2.160191 3.124024 5.225011 6.571843 5.151615 2.564655 3.098085 3.272169 2.162781 4.680671 4.614225 1.779936 0.000000 2.122462 8.124206 7.294512 2.753668 6.752717 4.117669 2.175952 3.279711 4.527913 1.111463 2.679399 6.073099 7.267975 8.984537 10.263582 8.406723 4.701382 4.779040 3.098680 2.473490 4.076430 3.992248 4.364269 4.300506 0.000000 2.061620 7.851201 7.337751 3.442756 6.939929 4.656308 2.190554 3.845111 5.178554 1.102591 3.330962 6.628613 7.249002 8.534029 9.737524 7.708735 4.833804 5.508843 2.484481 2.543843 4.886958 4.084366 5.367272 4.704663 1.810205 0.000000 2.062793 9.177255 9.143725 3.443882 7.693724 4.642834 3.850923 2.192074 5.931070 3.331695 1.102712 7.190181 8.622908 10.332114 11.267260 9.973193 4.954902 4.678192 4.094244 4.888982 2.555169 2.481250 5.971645 6.243072 3.666734 4.112415 0.000000 2.122816 8.916340 8.428246 2.750108 7.222588 4.103934 3.277801 2.176833 5.048222 2.677755 1.111539 6.441322 8.115616 10.051528 11.160861 9.729918 4.772118 4.208710 3.992907 4.070877 2.482834 3.096523 4.809176 5.345751 2.471694 3.665929 1.810500 0.000000 7.076018 4.335749 3.860378 4.171581 2.100638 2.794944 5.094893 5.055570 2.192331 6.466076 6.434280 1.107176 3.319464 5.703426 6.626569 6.392158 3.112341 2.552164 5.368353 4.908222 4.820276 5.339624 2.552242 3.086021 6.550179 7.249318 7.201675 6.514010 0.000000 7.490943 3.939683 2.544941 4.688657 2.086055 3.512162 5.207126 5.917418 2.173955 6.559937 7.128411 1.103788 2.594453 4.998563 6.175361 5.610011 3.840503 3.758031 5.557331 4.647215 5.929897 6.272056 2.448515 2.500556 6.548223 7.174694 8.050106 7.129604 1.787786 0.000000 7.187162 2.355145 3.225397 4.635544 1.019790 3.224978 5.095574 5.398536 3.092229 6.624054 6.857833 2.179277 2.058722 3.855643 4.562195 4.567080 2.642840 3.423315 4.856147 4.967725 5.481859 5.201009 4.062969 3.431423 7.073153 7.168979 7.537609 7.295357 2.418498 2.982181 0.000000 9.869093 2.110866 2.451825 7.725445 3.876636 6.641871 7.470307 8.852884 5.809647 8.870691 10.049557 4.975829 2.558085 1.106034 2.190458 2.175720 6.123749 7.261826 7.160659 6.818201 9.247782 8.673659 6.637540 5.332801 9.283106 8.968222 10.891980 10.443145 5.761460 4.783113 4.289684 0.000000 10.086742 2.661719 4.797557 8.286185 4.811849 7.211068 8.051404 8.998812 7.021172 9.451141 10.262929 6.270679 4.059233 2.180661 1.104497 2.824986 6.303950 7.715519 7.364427 7.776155 9.400519 8.450894 8.067113 6.731447 10.153501 9.518987 10.865099 10.931581 6.800686 6.586419 4.527271 3.106467 0.000000 10.931912 2.646489 4.397129 8.766264 4.627027 7.520866 8.719757 9.605846 7.056698 10.198382 10.957978 5.992614 3.806961 2.182254 1.103422 3.522627 6.783083 7.906247 8.218789 8.328952 9.867666 9.211470 7.994152 6.870873 10.756366 10.380913 11.632444 11.496193 6.434793 6.081577 4.501851 2.521630 1.791408 0.000000 11.223053 3.390278 4.875825 9.363403 5.637104 8.296177 9.031658 10.259149 7.812250 10.408194 11.478692 6.992878 4.558065 2.172016 1.105113 2.836961 7.516850 8.870647 8.450772 8.563774 10.690850 9.826348 8.772694 7.387013 11.016436 10.401376 12.179368 12.058195 7.632502 7.036884 5.630551 2.553846 1.791738 1.792696 0.000000 8.313230 2.724582 4.003274 6.902948 4.505710 6.173439 6.269986 7.763241 5.948741 7.511377 8.784193 5.734249 3.598162 2.183945 2.823291 1.104850 5.337657 6.988544 5.571836 5.874651 8.415711 7.297203 6.972984 5.319718 8.225475 7.377420 9.484875 9.431491 6.568721 6.048487 4.533523 3.095791 2.628350 3.827721 3.191203 0.000000 8.095799 2.746607 2.775638 6.486384 4.080578 5.793516 5.815502 7.616917 5.170447 7.040650 8.572861 5.019703 2.933963 2.182718 3.518887 1.103039 5.234153 6.693282 5.403558 5.138420 8.267117 7.404335 6.050765 4.360233 7.553348 6.921442 9.427539 9.034343 6.017922 5.065409 4.510013 2.490642 3.828562 4.349280 3.840112 1.799281 0.000000 9.639755 3.442084 4.085989 8.148678 5.374951 7.400320 7.466246 9.180648 6.851464 8.661471 10.161016 6.509505 4.147857 2.178683 2.842000 1.105777 6.717097 8.237870 6.924451 6.859978 9.824934 8.841481 7.764471 6.110589 9.245677 8.459353 10.950108 10.699017 7.423369 6.528796 5.636109 2.542502 3.198465 3.849155 2.661495 1.792473 1.788171 0.000000 0.9612517 0.1731534 0.1608457 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= 198 198 198 198 198 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 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 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= 9870 NPrTT= 49230 LenC2= 8504 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.185342711661 -766.203113806219 -0.017771094559 -766.437134259350 -0.234020453131 -766.358545280466 0.078588978884 -766.523810194073 -0.165264913607 -766.540193759190 -0.016383565116 -766.540867951267 -0.000674192077 -766.540929559010 -0.000061607743 -766.540934721335 -0.000005162325 -766.540901403791 0.000033317545 -766.540901586657 -0.000000182866 -766.540901770816 -0.000000184159 -766.540901857865 -0.000000087050 -766.540901885277 -0.000000027411 -766.540901886095 -0.000000000818 -766.540901886151 -0.000000000056 -766.540901886155 -0.000000000004 -766.540901886 17 7.632550432035e+02 -4.080895633904e+03 1.405444514450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52864822e-02 -1.20341202e-01 -7.45347256e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010456528 -0.015946168 -0.003992787 0.002014382 -0.007223127 -0.015021397 -0.012907180 0.022736463 0.059620558 -0.005161057 -0.008570820 -0.016537583 0.007341400 0.002406034 0.017289620 0.009304620 0.008210749 0.010809652 -0.000450299 0.009117949 0.011122544 0.003516197 0.009685381 0.006141170 0.001810291 0.002636194 0.003883371 -0.004025212 -0.009100268 0.002906708 0.003581763 -0.000708176 -0.010109330 -0.011780599 0.010219290 0.001182601 0.019248238 -0.003316491 -0.058308231 0.000661227 0.001537131 -0.004939828 -0.007393635 -0.002659008 -0.003947856 0.001706752 -0.000265047 0.012494625 -0.000080416 -0.005693639 -0.002161671 0.001292383 -0.001197515 0.003161782 0.000301812 -0.001450068 -0.004781701 0.003298554 -0.000735300 -0.001836562 -0.000293573 -0.001666681 0.001529131 -0.001623048 -0.004157076 -0.000809910 0.000160500 -0.000738664 -0.005139682 -0.003374989 0.000791061 -0.001606647 -0.003472333 0.003387519 0.004345391 -0.005336532 0.001935566 0.004978289 -0.000419117 0.007087901 -0.002573350 -0.000634884 0.006506500 -0.000241590 0.001513409 -0.002448711 0.003319048 0.000848928 -0.006418929 -0.007899479 -0.004610945 -0.002021984 -0.002371419 0.000859169 -0.005221345 0.000047917 0.004402047 -0.002599288 0.001084967 -0.001754526 0.003727643 -0.001275269 -0.005102940 -0.003064693 0.002617428 0.002527897 -0.003026030 -0.005493539 -0.000589959 0.001711923 0.000862791 -0.005834855 -0.003468277 0.001650235 0.059620558 0.010051386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.554011389323 -766.554011741853 -0.000000352530 -766.554003901324 0.000007840529 -766.554004137093 -0.000000235769 -766.554004089149 0.000000047945 -766.554004258522 -0.000000169373 -766.554004270890 -0.000000012368 -766.554004271063 -0.000000000173 -766.554004271141 -0.000000000078 -766.554004271129 0.000000000012 -766.554004271 10 7.628252240189e+02 -4.061286650960e+03 1.395982118345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787870 -18.755830 -18.737196 -14.025703 -13.994171 -10.036221 -9.957161 -9.938805 -9.937374 -9.936658 -9.923886 -9.921796 -9.919468 -9.896387 -9.888915 -9.885127 -0.994705 -0.929451 -0.914978 -0.849205 -0.839042 -0.721298 -0.702119 -0.696316 -0.647748 -0.623783 -0.598449 -0.584517 -0.560988 -0.528276 -0.521223 -0.500990 -0.484458 -0.449195 -0.441685 -0.418961 -0.417464 -0.412945 -0.408582 -0.402857 -0.393685 -0.382105 -0.381065 -0.363264 -0.360090 -0.357432 -0.346707 -0.343058 -0.340228 -0.329428 -0.319503 -0.316008 -0.312687 -0.311010 -0.304880 -0.291184 -0.285619 -0.254036 -0.239437 -0.221872 -0.215043 -0.200393 -0.169497 0.000148 0.048517 0.056029 0.069059 0.080452 0.087259 0.092667 0.097244 0.105462 0.112950 0.115497 0.119553 0.121957 0.131643 0.136906 0.139863 0.144059 0.151080 0.151665 0.153868 0.163391 0.164155 0.175419 0.180197 0.180801 0.186038 0.190663 0.191713 0.196158 0.198976 0.200344 0.206155 0.210128 0.212321 0.216062 0.230753 0.239154 0.253548 0.264711 0.272035 0.277092 0.281947 0.291951 0.298045 0.304764 0.312358 0.324849 0.326333 0.329882 0.331176 0.342101 0.352482 0.358011 0.363549 0.369446 0.371107 0.374588 0.381002 0.392454 0.402759 0.425186 0.427819 0.441748 0.455362 0.463646 0.473731 0.488439 0.502544 0.510456 0.523880 0.555690 0.577896 0.601755 0.631907 0.667306 0.681406 0.706492 0.749366 0.758194 0.785203 0.815681 0.828268 0.829631 0.842791 0.852316 0.863077 0.868965 0.901151 0.904324 0.914376 0.925220 0.933819 0.959783 0.970802 0.972560 0.995005 0.999872 1.012509 1.036845 1.052868 1.064241 1.068561 1.088601 1.105968 1.111258 1.121480 1.122722 1.130561 1.135589 1.145280 1.161963 1.177684 1.193584 1.229210 1.240319 1.270495 1.273498 1.342057 1.383201 1.449087 1.489056 1.544554 1.689448 1.709634 1.736546 22.368008 22.458303 22.486575 22.525807 22.554000 22.593255 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-0.33341 -0.34096 -0.10341 0.20261 -0.12968 0.65076 -0.66776 0.13915 -0.04370 -0.48306 -0.03511 0.03796 -0.66939 -0.86052 0.35295 0.26277 -0.00301 0.34001 0.03699 -1.20769 0.74800 -0.15578 -0.31169 0.59128 0.01813 0.74684 1.48187 -0.64882 0.14892 -0.27546 0.36573 0.04088 0.13553 -0.10416 0.23315 -0.17982 0.07597 -0.17542 0.07169 -0.17713 0.07262 -0.05630 -0.02999 0.00013 0.13538 -0.06037 -0.01261 -0.04379 0.00091 -0.00067 -0.00269 0.00384 -0.09969 0.11149 0.00504 -0.00793 -0.02271 -0.00755 0.00025 0.01511 0.00083 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85935 0.95008 0.90133 1.20793 1.11301 1.07976 0.39695 0.34010 0.26577 1.13239 0.85933 0.94696 0.90113 1.12830 1.11779 1.17197 0.33184 0.32715 0.40189 1.13251 0.85921 0.97142 0.85368 1.18368 1.17614 1.02593 0.42761 0.42404 0.24258 1.15943 0.83085 0.83207 0.76345 0.93606 1.07291 0.99250 0.11180 0.22852 0.16048 1.15910 0.83125 0.82032 0.69368 1.06230 1.07228 0.99201 0.29431 0.27715 0.17152 1.17436 0.81420 0.73320 0.61707 0.82009 0.91659 0.88716 0.05473 0.17608 0.13253 1.17432 0.81420 0.73323 0.61274 0.90486 0.84049 0.89332 0.10130 0.11882 0.14541 1.17433 0.81419 0.73391 0.60566 0.84926 0.93794 0.84650 0.05157 0.20923 0.12477 1.17429 0.81420 0.72627 0.61255 0.86624 0.91239 0.88529 0.05647 0.19716 0.13634 1.17441 0.81415 0.74429 0.61570 0.81200 0.96283 0.81178 0.07461 0.20428 0.11009 1.17441 0.81414 0.74413 0.61448 0.91228 0.80328 0.87057 0.13370 0.11459 0.13643 1.17432 0.81427 0.73022 0.63947 0.86125 0.83374 0.93618 0.09329 0.12152 0.20329 1.17453 0.81437 0.80098 0.13331 0.81362 0.79996 0.85314 0.11709 0.10880 0.08827 1.17451 0.81409 0.75087 0.53018 0.78719 0.86037 0.87243 0.04673 0.06047 0.05936 1.17423 0.81432 0.72676 0.68856 0.89885 0.92266 0.89455 0.18027 0.21701 0.16892 1.17424 0.81434 0.72752 0.67960 0.91359 0.88670 0.91572 0.20482 0.16120 0.20414 0.51116 0.30746 0.51607 0.28767 0.50890 0.30218 0.51496 0.27301 0.51402 0.27655 0.50923 0.30190 0.51037 0.27084 0.51382 0.25479 0.51202 0.29484 0.51579 0.26941 0.51587 0.27108 0.51202 0.29506 0.51438 0.27743 0.50985 0.23371 0.49166 0.18863 0.51314 0.25303 0.50878 0.27098 0.50947 0.25920 0.50819 0.28460 0.50847 0.27630 0.50859 0.23923 0.50813 0.28174 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246711 -0.318738 -0.296805 -0.088075 -0.373910 -0.326015 -0.338671 -0.347363 -0.381196 -0.324134 -0.318013 -0.407546 0.295932 0.043791 -0.686149 -0.681876 0.181380 0.196261 0.188925 0.212023 0.209429 0.188872 0.218790 0.231391 0.193139 0.214805 0.213043 0.192917 0.208196 0.256433 0.319715 0.233831 0.220239 0.231335 0.207216 0.215232 0.252184 0.210123 0.00000 -3.20508827e-01 1.84755721e-01 -9.45529190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8147 0.4696 -2.4033 2.5807 -106.1036 -96.5713 -96.6426 13.7446 1.1551 -5.8568 -6.3311 3.2012 3.1299 13.7446 1.1551 -5.8568 -128.3277 26.4391 -0.7374 -31.5905 19.2314 -20.6661 18.6079 3.3067 1.6210 3.9426 -7314.5394 -1122.5510 -546.0146 153.2998 -114.3329 -231.7423 58.7849 34.7073 49.5140 -1445.2400 -1261.2538 -269.8147 -27.4529 4.1365 -87.4387 0 -766.5540043 4.817E-9 3.004E-5 -4.707008,2.38002,2.326988,10.2187768,0.8587593,-4.3544199 C01 [X(C11H22N2O3)] -0.3205088 0.1847557 -0.9455292 @ -0.000028048 -0.000049425 0.000054057 0.000069807 0.000016608 -0.000022464 0.000072196 0.000041037 0.000094570 0.000050262 0.000030659 -0.000027768 -0.000063937 -0.000043569 -0.000018132 -0.000020378 0.000012672 -0.000034952 -0.000035717 0.000010871 -0.000006756 0.000003079 0.000002272 -0.000008498 -0.000078974 -0.000018083 0.000084779 -0.000006393 0.000003709 0.000003721 0.000018610 -0.000032019 -0.000005955 0.000026759 -0.000028267 0.000026270 -0.000000400 0.000057956 -0.000138969 -0.000046416 -0.000038573 0.000012077 -0.000002540 0.000028857 -0.000017570 0.000022015 0.000037230 0.000025198 0.000004516 0.000019850 0.000005095 -0.000020492 -0.000002303 -0.000005664 0.000006307 -0.000003216 -0.000000883 0.000009651 -0.000008532 0.000004613 -0.000001399 -0.000009536 0.000023645 0.000013932 -0.000001981 0.000016856 0.000026894 -0.000002575 0.000007720 0.000002020 0.000010944 -0.000015436 0.000004194 0.000005742 0.000008956 0.000000264 0.000008829 -0.000000449 0.000008514 -0.000003273 0.000020959 -0.000001728 0.000017057 0.000002697 -0.000008379 -0.000039453 -0.000018052 -0.000010117 -0.000003284 0.000008395 -0.000022783 0.000000765 -0.000009901 0.000024118 0.000021344 -0.000004345 -0.000015170 -0.000006310 -0.000014824 0.000027049 -0.000011277 0.000014694 -0.000008533 -0.000013762 0.000000091 0.000015860 -0.000011856 0.000005716 -0.000012314 -0.000009597 -0.000030272 -0.000022328 0.000010488 -0.000039220 208.12929999999994 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000220488 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20632.inp" -scrdir="/scratch/" chk=000220488-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220488 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000309 0.000086 0.083534 0.028144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.206024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.9253340502 204 472 204 63 63 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.397274 0.000000 8.156147 2.367764 0.000000 2.913753 6.174323 5.773854 0.000000 7.164285 2.273684 2.349182 4.515825 0.000000 4.314907 4.984627 4.725668 1.484349 3.139581 0.000000 2.486358 6.113939 5.677516 1.487531 4.892887 2.478806 0.000000 2.482831 7.120238 7.059456 1.487070 5.518171 2.462148 2.432984 0.000000 5.323179 4.503610 3.592545 2.525026 2.531564 1.541420 3.119394 3.831809 0.000000 1.472211 7.606592 7.071253 2.479248 6.417035 3.824993 1.537236 2.863512 4.466022 0.000000 1.472365 8.428199 8.208709 2.479355 6.900037 3.814501 2.866974 1.537375 4.982489 2.402947 0.000000 6.749013 3.675880 2.893604 3.900676 1.472253 2.574498 4.535892 5.016976 1.547238 5.959282 6.327671 0.000000 7.819000 1.409126 1.260631 5.377443 1.377785 4.170128 5.417998 6.498868 3.359211 6.910727 7.777229 2.487001 0.000000 9.348253 1.502980 2.804660 7.334882 3.659518 6.272435 7.044012 8.344967 5.679693 8.455946 9.555239 4.945778 2.468675 0.000000 10.419131 2.410193 4.210820 8.451893 4.642252 7.325953 8.230439 9.310366 6.902917 9.656090 10.582420 6.041250 3.680018 1.530683 0.000000 8.753993 2.477278 3.299701 7.132453 4.330107 6.330255 6.540592 8.149341 5.833707 7.813505 9.188331 5.493931 3.175331 1.535737 2.570228 0.000000 4.567037 4.303733 4.540557 2.161242 2.809238 1.122186 2.715909 2.837669 2.190045 4.163500 4.244569 2.814339 3.770172 5.599050 6.535278 5.629957 0.000000 4.822646 5.515039 5.369146 2.099051 3.492824 1.109030 3.403608 2.564130 2.165516 4.576009 3.998611 2.789421 4.725003 6.908184 7.846140 7.147668 1.792813 0.000000 2.774628 5.707052 5.675476 2.160538 4.812472 2.779201 1.120371 2.736413 3.589870 2.179482 3.305950 4.789977 5.259215 6.591250 7.662810 6.002729 2.542503 3.715443 0.000000 3.427530 5.706772 4.929433 2.130043 4.561216 2.713640 1.104609 3.394855 2.762121 2.163590 3.855168 4.167547 4.883521 6.515576 7.821515 5.981754 3.009865 3.749221 1.799149 0.000000 3.431349 7.453095 7.397909 2.121715 5.653709 2.672907 3.391134 1.106999 4.016652 3.854935 2.171765 5.020704 6.787852 8.779402 9.690512 8.759373 3.186986 2.293338 3.750127 4.229242 0.000000 2.765648 6.837280 7.134711 2.166631 5.490217 2.773942 2.741333 1.120326 4.264650 3.300316 2.175557 5.281966 6.431971 8.043740 8.880109 7.815000 2.690530 2.929782 2.567341 3.759558 1.801556 0.000000 5.447119 5.495360 4.282518 2.737547 3.459130 2.164434 3.482324 4.025375 1.106928 4.570509 4.989257 2.174322 4.254556 6.624981 7.885834 6.787832 3.096571 2.496584 4.211266 3.101440 4.074737 4.701918 0.000000 5.269554 4.263664 3.120474 2.822501 2.743803 2.199094 2.851364 4.253992 1.105324 4.192366 5.235606 2.160191 3.124025 5.225011 6.571843 5.151616 2.564655 3.098085 3.272169 2.162780 4.680671 4.614225 1.779936 0.000000 2.122462 8.124206 7.294512 2.753668 6.752717 4.117669 2.175953 3.279711 4.527913 1.111464 2.679400 6.073099 7.267976 8.984537 10.263583 8.406724 4.701383 4.779040 3.098680 2.473490 4.076430 3.992248 4.364270 4.300506 0.000000 2.061620 7.851201 7.337751 3.442756 6.939928 4.656308 2.190555 3.845111 5.178554 1.102591 3.330962 6.628613 7.249002 8.534029 9.737524 7.708735 4.833804 5.508843 2.484480 2.543843 4.886958 4.084365 5.367272 4.704662 1.810204 0.000000 2.062793 9.177254 9.143725 3.443881 7.693723 4.642834 3.850923 2.192074 5.931069 3.331696 1.102711 7.190181 8.622908 10.332114 11.267260 9.973194 4.954902 4.678191 4.094244 4.888982 2.555169 2.481250 5.971645 6.243071 3.666734 4.112415 0.000000 2.122816 8.916341 8.428246 2.750109 7.222588 4.103935 3.277802 2.176833 5.048222 2.677756 1.111540 6.441322 8.115616 10.051528 11.160862 9.729919 4.772118 4.208710 3.992907 4.070878 2.482834 3.096524 4.809176 5.345751 2.471694 3.665929 1.810500 0.000000 7.076018 4.335749 3.860378 4.171581 2.100638 2.794944 5.094893 5.055570 2.192332 6.466076 6.434281 1.107176 3.319464 5.703426 6.626569 6.392158 3.112342 2.552164 5.368353 4.908223 4.820275 5.339624 2.552242 3.086022 6.550179 7.249318 7.201675 6.514011 0.000000 7.490943 3.939683 2.544941 4.688657 2.086055 3.512162 5.207126 5.917418 2.173955 6.559937 7.128411 1.103788 2.594453 4.998562 6.175361 5.610011 3.840503 3.758031 5.557331 4.647215 5.929896 6.272056 2.448515 2.500557 6.548224 7.174694 8.050106 7.129605 1.787786 0.000000 7.187162 2.355145 3.225397 4.635545 1.019791 3.224978 5.095574 5.398536 3.092230 6.624054 6.857833 2.179277 2.058722 3.855643 4.562196 4.567081 2.642841 3.423315 4.856148 4.967725 5.481859 5.201009 4.062969 3.431424 7.073154 7.168979 7.537609 7.295358 2.418498 2.982181 0.000000 9.869093 2.110867 2.451825 7.725446 3.876637 6.641871 7.470307 8.852884 5.809647 8.870691 10.049557 4.975829 2.558085 1.106035 2.190459 2.175720 6.123750 7.261826 7.160659 6.818201 9.247782 8.673659 6.637539 5.332801 9.283107 8.968222 10.891980 10.443145 5.761460 4.783113 4.289684 0.000000 10.086741 2.661719 4.797557 8.286186 4.811849 7.211067 8.051403 8.998812 7.021172 9.451140 10.262929 6.270679 4.059233 2.180661 1.104498 2.824987 6.303951 7.715519 7.364427 7.776154 9.400518 8.450893 8.067113 6.731448 10.153501 9.518987 10.865099 10.931581 6.800686 6.586419 4.527271 3.106467 0.000000 10.931911 2.646488 4.397129 8.766264 4.627027 7.520865 8.719756 9.605846 7.056698 10.198381 10.957978 5.992614 3.806960 2.182253 1.103421 3.522626 6.783083 7.906247 8.218788 8.328951 9.867666 9.211470 7.994151 6.870873 10.756366 10.380912 11.632443 11.496193 6.434793 6.081577 4.501851 2.521630 1.791408 0.000000 11.223052 3.390278 4.875825 9.363403 5.637104 8.296177 9.031657 10.259148 7.812250 10.408193 11.478692 6.992878 4.558065 2.172016 1.105113 2.836960 7.516850 8.870647 8.450772 8.563774 10.690849 9.826348 8.772693 7.387013 11.016436 10.401376 12.179368 12.058195 7.632502 7.036884 5.630551 2.553846 1.791738 1.792696 0.000000 8.313230 2.724582 4.003274 6.902949 4.505710 6.173439 6.269985 7.763241 5.948741 7.511377 8.784193 5.734248 3.598162 2.183945 2.823291 1.104851 5.337657 6.988544 5.571836 5.874651 8.415711 7.297203 6.972984 5.319719 8.225476 7.377421 9.484875 9.431492 6.568721 6.048487 4.533523 3.095791 2.628349 3.827720 3.191202 0.000000 8.095798 2.746606 2.775638 6.486384 4.080578 5.793516 5.815502 7.616916 5.170448 7.040650 8.572861 5.019703 2.933963 2.182717 3.518886 1.103039 5.234153 6.693283 5.403558 5.138420 8.267116 7.404334 6.050766 4.360234 7.553349 6.921443 9.427539 9.034344 6.017922 5.065409 4.510013 2.490643 3.828562 4.349279 3.840111 1.799281 0.000000 9.639754 3.442084 4.085989 8.148678 5.374951 7.400320 7.466245 9.180648 6.851464 8.661471 10.161016 6.509505 4.147857 2.178683 2.842000 1.105776 6.717097 8.237870 6.924451 6.859978 9.824934 8.841481 7.764471 6.110589 9.245678 8.459353 10.950108 10.699018 7.423370 6.528796 5.636110 2.542503 3.198465 3.849155 2.661494 1.792473 1.788170 0.000000 C11H22N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,9,12,6,7,8,10,11,14,13,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:11.3,14.1/rA:38OOO1NNCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s1s7;s1s8;s5s9;s2s3s5;s2;s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9612518 0.1731534 0.1608457 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= 9870 NPrTT= 49230 LenC2= 8504 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.200073831054 -766.312969351167 -0.112895520112 -766.394573312400 -0.081603961234 -765.797560670488 0.597012641912 -766.502998037273 -0.705437366785 -766.551611133760 -0.048613096486 -766.553978439058 -0.002367305299 -766.554018539659 -0.000040100600 -766.554027150217 -0.000008610558 -766.553940844673 0.000086305544 -766.553940853003 -0.000000008329 -766.553940970438 -0.000000117436 -766.553941476977 -0.000000506539 -766.553941500966 -0.000000023989 -766.553941501353 -0.000000000387 -766.553941501431 -0.000000000078 -766.553941501424 0.000000000008 -766.553941501 17 7.628254276562e+02 -4.061286980763e+03 1.395982277555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943069. 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= 20910 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= 8.88D-15 1.00D-09 XBig12= 1.36D+02 4.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 6.81D+01 3.19D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.55D-01 3.48D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 4.76D-05 4.70D-04. 53 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.88D-09 6.41D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.89D-13 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.839 10.285 133.884 -2.875 -3.992 126.666 220.952 20.218 209.328 -12.505 -4.516 232.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.400S Tue Dec 5 20:28:33 2017 -18.78787 -18.75584 -18.73719 -14.02569 -13.99416 -10.03621 -9.95716 -9.93881 -9.93737 -9.93665 -9.92389 -9.92179 -9.91947 -9.89639 -9.88892 -9.88512 -0.99470 -0.92946 -0.91497 -0.84920 -0.83904 -0.72130 -0.70212 -0.69632 -0.64775 -0.62378 -0.59845 -0.58452 -0.56099 -0.52828 -0.52122 -0.50099 -0.48446 -0.44919 -0.44169 -0.41896 -0.41746 -0.41294 -0.40858 -0.40286 -0.39368 -0.38210 -0.38107 -0.36326 -0.36009 -0.35743 -0.34670 -0.34306 -0.34023 -0.32943 -0.31950 -0.31601 -0.31269 -0.31101 -0.30488 -0.29118 -0.28562 -0.25404 -0.23944 -0.22187 -0.21504 -0.20040 -0.16949 0.00017 0.04852 0.05604 0.06906 0.08046 0.08729 0.09267 0.09724 0.10547 0.11296 0.11551 0.11956 0.12196 0.13165 0.13692 0.13986 0.14408 0.15109 0.15167 0.15387 0.16339 0.16416 0.17546 0.18021 0.18080 0.18604 0.19068 0.19172 0.19616 0.19897 0.20034 0.20616 0.21014 0.21232 0.21607 0.23074 0.23916 0.25358 0.26471 0.27208 0.27710 0.28201 0.29196 0.29806 0.30479 0.31236 0.32486 0.32633 0.32989 0.33118 0.34210 0.35248 0.35801 0.36356 0.36944 0.37111 0.37459 0.38101 0.39245 0.40276 0.42519 0.42782 0.44176 0.45537 0.46365 0.47374 0.48845 0.50253 0.51045 0.52388 0.55571 0.57792 0.60176 0.63191 0.66734 0.68145 0.70650 0.74936 0.75826 0.78522 0.81571 0.82828 0.82963 0.84284 0.85235 0.86308 0.86897 0.90117 0.90433 0.91437 0.92522 0.93382 0.95980 0.97080 0.97255 0.99501 0.99987 1.01251 1.03685 1.05287 1.06425 1.06857 1.08861 1.10597 1.11126 1.12148 1.12272 1.13055 1.13558 1.14528 1.16198 1.17769 1.19357 1.22922 1.24033 1.27049 1.27351 1.34207 1.38319 1.44910 1.48906 1.54457 1.68944 1.70962 1.73658 22.36802 22.45830 22.48658 22.52580 22.55400 22.59325 22.61925 22.62768 22.63315 22.65243 22.66225 31.48669 31.54217 41.52554 41.53272 41.54975 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246763 -0.318773 -0.296885 -0.088170 -0.373989 -0.325851 -0.338417 -0.347495 -0.381404 -0.324134 -0.317834 -0.407567 0.296220 0.043638 -0.686081 -0.681733 0.181368 0.196258 0.188885 0.211960 0.209464 0.188850 0.218834 0.231404 0.193124 0.214801 0.213003 0.192859 0.208213 0.256438 0.319707 0.233872 0.220229 0.231321 0.207208 0.215207 0.252137 0.210095 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 O O O N N C C C C C C C C C C C -0.246763 -0.318773 -0.296885 -0.088170 -0.054282 0.051775 0.062428 0.050819 0.068834 0.083791 0.088027 0.057084 0.296220 0.277510 -0.027322 -0.004294 0.00000 -3.01310397e-01 4.10593351e-01 -8.78146109e-01 1.68838691e+02 1.02848351e+01 1.33883842e+02 -2.87495036e+00 -3.99248459e+00 1.26665507e+02 -12.3711 -7.1751 -4.1281 0.0003 0.0005 0.0008 6.8917 21.3125 31.7439 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 -3.6886 20.9813 31.6320 56.7272 61.1387 83.7241 102.6516 134.4919 149.1585 192.0258 197.0290 217.8715 237.3864 240.9417 280.0593 310.3862 321.6711 361.2150 377.9724 401.2329 403.3805 441.9362 467.0382 486.0088 515.1861 537.4861 604.4168 661.8059 700.3579 755.9933 779.1884 787.8486 807.4676 841.1837 858.4454 892.5218 905.6913 917.8154 924.9211 941.4972 981.6129 1008.1820 1027.4664 1052.7184 1071.8228 1085.8403 1098.6908 1105.7694 1107.8873 1116.6349 1135.4543 1155.1403 1157.2927 1179.4618 1190.6029 1199.9529 1212.5210 1248.7006 1266.7625 1268.9070 1291.5345 1300.2246 1320.2949 1327.5391 1332.6823 1339.0907 1346.2187 1360.4616 1366.4402 1370.9476 1378.4938 1393.5720 1394.5315 1443.3110 1446.3766 1451.0788 1451.7225 1456.2703 1458.5203 1461.2820 1464.7982 1472.1520 1480.4328 1484.0978 1488.5592 1657.4974 2833.7230 2854.7910 2866.4070 2954.1151 2958.0472 2986.6972 2991.6328 2994.1110 2998.7803 2999.7083 3023.3315 3025.2396 3046.1757 3063.5286 3074.7315 3079.0749 3081.8035 3082.6015 3092.1017 3097.0263 3102.0833 3578.1369 4.4067 3.1665 3.3456 4.0842 4.5500 4.0227 4.3090 2.4292 3.5061 1.0224 2.5391 3.6323 1.7625 1.1988 3.3738 2.4178 2.3538 2.7084 3.9680 2.0185 3.3264 2.8201 2.8072 3.3412 2.2214 1.3054 1.8442 4.5709 10.2356 2.6128 1.7567 2.8406 3.6499 1.5924 2.3263 2.7681 2.5142 2.2950 1.2318 1.3602 2.8683 2.5443 2.1610 2.1534 2.6239 2.3510 3.0031 1.8104 2.9896 3.2884 2.6443 2.2885 2.1621 2.0214 1.0651 1.9345 1.3025 1.3269 1.3361 1.3146 1.2132 1.2386 1.3780 1.2543 1.2731 1.3187 1.2922 1.3239 1.3467 1.2668 1.2659 1.4591 1.2323 1.0815 1.0803 1.1027 1.1152 1.0540 1.0968 1.0832 1.0481 1.0529 1.1296 1.4681 1.1668 8.8686 1.0699 1.0707 1.0688 1.0664 1.0665 1.0355 1.0357 1.0855 1.0608 1.0640 1.0892 1.0864 1.0892 1.0999 1.1026 1.0963 1.0992 1.0978 1.0987 1.1006 1.1005 1.0775 0.0000 0.0008 0.0020 0.0077 0.0100 0.0166 0.0268 0.0259 0.0460 0.0222 0.0581 0.1016 0.0585 0.0410 0.1559 0.1372 0.1435 0.2082 0.3340 0.1915 0.3189 0.3245 0.3608 0.4650 0.3474 0.2222 0.3970 1.1795 2.9580 0.8798 0.6284 1.0388 1.4021 0.6639 1.0101 1.2992 1.2151 1.1391 0.6209 0.7104 1.6284 1.5237 1.3441 1.4060 1.7760 1.6332 2.1359 1.3042 2.1620 2.4158 2.0086 1.7991 1.7061 1.6568 0.8896 1.6412 1.1283 1.2190 1.2632 1.2471 1.1923 1.2337 1.4152 1.3024 1.3322 1.3932 1.3798 1.4437 1.4815 1.4029 1.4173 1.6695 1.4120 1.3274 1.3315 1.3680 1.3848 1.3170 1.3747 1.3628 1.3250 1.3444 1.4587 1.9051 1.5233 14.3553 5.0617 5.1411 5.1739 5.4831 5.4981 5.4425 5.4615 5.7335 5.6204 5.6408 5.8656 5.8584 5.9550 6.0818 6.1418 6.1238 6.1509 6.1462 6.1894 6.2199 6.2395 8.1281 0.7782 0.8472 0.9587 1.0544 8.3839 0.6488 0.7146 0.1865 1.7344 0.0306 9.8782 4.3209 1.9288 0.5527 7.1785 18.7316 1.9285 2.2012 10.0126 1.3183 1.0525 1.1969 1.4223 2.1986 24.4978 125.5676 17.0996 5.4580 18.9304 7.2597 4.2302 7.3027 25.7390 0.4338 17.0908 6.8803 19.5635 5.0959 2.4876 0.1766 109.7187 46.5757 7.1115 21.5267 8.0588 7.5271 65.7257 88.3552 65.8039 93.3300 36.2442 1.0602 17.4025 95.3867 2.0659 151.1407 17.4721 15.8413 65.9057 2.7892 2.2991 20.2903 7.7643 4.3707 6.3659 4.8077 15.4137 4.9307 2.5602 2.5342 33.0317 4.0106 22.4883 2.7228 3.2208 42.3746 21.9243 7.6545 3.5657 3.4059 5.3004 6.8456 39.7817 167.6195 118.9992 254.9908 65.6258 49.2881 151.0486 30.1721 109.4342 16.9974 25.6594 30.0576 31.7335 17.8647 49.9509 7.0693 36.1117 41.9451 20.3532 43.6891 8.8993 32.2397 57.2394 20.1011 34.5310 28.3261 8 8 8 7 7 6 6 6 6 6 6 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