Gaussian 09 GINC-KIMIK2021 CBGUSER 000184682 EM64L-G09RevD.01 11-Oct-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 282.2307999999998 0 1 AuxInfo=1/0/N:23,22,7,21,20,5,6,19,11,18,14,12,17,16,3,8,13,9,15,10,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40ON2C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;s3s4;s3;s2s9;s8;s9;s12;s10s11;s2s13;s13;s16;s15;s17s18;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21098.inp" -scrdir="/scratch/" chk=000184682.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 000184682 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 4 34 10 15 5 8 9 6 8 24 7 25 26 7 27 28 29 30 11 10 12 14 14 31 13 32 15 16 33 18 17 20 19 21 19 35 36 22 37 23 38 23 39 40 1.4386 0.9779 1.3736 1.3477 1.5042 1.3752 1.4471 1.5361 1.5147 1.1185 1.5338 1.1121 1.1095 1.5285 1.1091 1.1072 1.1066 1.1078 1.4374 1.4324 1.4135 1.4407 1.3624 1.0933 1.3907 1.0934 1.444 1.4616 1.0912 1.46 1.4157 1.4149 1.456 1.4143 1.3499 1.0926 1.0913 1.3866 1.0898 1.3862 1.0896 1.4084 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 10 5 5 8 1 1 1 6 6 8 3 3 3 7 7 25 4 4 4 7 7 27 5 5 5 6 6 29 3 3 4 3 3 10 2 2 9 8 8 14 9 9 13 12 12 15 10 10 11 2 2 13 13 13 17 16 16 19 15 15 19 17 17 18 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 15 8 9 9 6 8 24 8 24 24 7 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 4 11 11 10 12 12 9 14 14 14 31 31 13 32 32 15 16 16 11 33 33 13 18 18 17 20 20 19 21 21 19 35 35 18 36 36 22 37 37 23 38 38 23 39 39 22 40 40 110.8141 119.0398 121.2272 119.0834 119.682 109.6248 109.5408 101.4241 114.5706 110.3119 110.5634 112.2595 108.5833 110.8274 109.902 109.1859 105.8827 112.2137 108.6782 109.4256 110.3767 110.045 105.8947 110.6705 109.979 109.8674 110.1927 110.0657 105.9607 123.1632 120.7528 116.0826 118.858 123.6883 117.4536 122.1793 118.0024 119.8183 121.2317 117.7483 121.0159 121.079 119.2505 119.6704 117.6252 123.4753 118.8995 119.6308 117.9343 122.435 122.623 117.7449 119.6321 119.3456 121.7795 118.8749 120.0446 119.7017 120.2537 120.5196 116.8029 122.6774 121.5585 117.3247 121.1168 120.7106 119.4902 119.7992 120.4769 119.3491 120.1739 120.2677 120.2467 119.4856 119.9682 120.4199 119.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 34 34 34 15 15 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 1 1 1 8 8 8 24 24 24 1 1 6 6 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 4 4 3 3 12 12 3 3 10 10 2 2 9 9 8 8 31 31 9 9 32 32 12 12 16 16 12 12 15 15 2 2 13 13 13 13 20 20 13 13 17 17 16 16 21 21 16 16 19 19 15 15 35 35 16 16 37 37 17 17 38 38 20 20 39 39 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 10 10 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 6 8 24 9 14 13 18 7 25 26 7 25 26 4 11 4 11 10 12 10 12 7 27 28 7 27 28 7 27 28 3 11 3 11 3 11 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 5 29 30 14 31 14 31 2 14 2 14 13 32 13 32 11 33 11 33 10 33 10 33 15 16 15 16 2 18 2 18 17 20 17 20 19 35 19 35 19 21 19 21 22 37 22 37 18 36 18 36 23 38 23 38 17 36 17 36 23 39 23 39 22 40 22 40 21 40 21 40 -70.5425 55.9696 172.8394 -0.0709 179.9918 0.0517 -179.9766 23.6207 -98.0925 146.0071 -157.378 80.9088 -34.9915 0.4918 -179.0545 -178.5037 1.95 179.8112 -0.3425 -1.1717 178.6745 90.3434 -32.0051 -147.2042 -33.2636 -155.6121 89.1889 -158.7888 78.8627 -36.3364 -119.2801 60.2858 4.3718 -176.0623 129.7654 -50.6687 -51.9093 -173.8955 69.8426 69.0479 -52.9384 -169.2002 -175.2214 62.7924 -53.4695 57.295 179.1558 -64.3402 178.6743 -59.4649 57.0391 -64.8057 57.0551 173.5591 -1.3667 177.9 179.0561 -1.6772 179.8637 -0.2001 0.0078 179.944 -179.7714 0.264 0.0769 -179.8878 -179.2662 0.7321 0.795 -179.2067 -0.0417 179.9601 -179.2845 0.7173 -0.0949 179.91 179.8697 -0.1255 0.0302 -179.941 -179.9744 0.0544 179.9376 -0.0742 -0.0575 179.9306 -179.9882 0.0044 -0.0156 179.977 0.0225 -179.9902 -179.966 0.0213 179.993 -0.024 -0.0187 179.9642 0.0175 -179.9871 -179.9697 0.0257 -0.0091 179.9932 179.9782 -0.0196 -0.0209 179.9838 179.9869 -0.0083 0.0037 179.999 -179.9792 0.0161 -0.0062 179.9994 179.9916 -0.0028 0.0089 -179.9966 -179.9864 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12751 LenP2D= 40897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.81D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00265 0.00572 0.01138 0.01241 0.01472 0.01514 0.01542 0.01640 0.01655 0.01678 0.01719 0.01757 0.01804 0.01878 0.01976 0.01988 0.02008 0.02025 0.02034 0.02070 0.02082 0.02116 0.02136 0.02151 0.02166 0.02186 0.02271 0.02284 0.02889 0.02957 0.04325 0.04619 0.04947 0.05228 0.05847 0.06100 0.07320 0.07963 0.08044 0.08200 0.09494 0.10067 0.12162 0.15425 0.15588 0.15989 0.16000 0.16000 0.16000 0.16002 0.16012 0.16040 0.16139 0.16760 0.18585 0.19746 0.21994 0.22375 0.22573 0.22778 0.23801 0.24058 0.24447 0.24517 0.24786 0.24963 0.25038 0.25314 0.25533 0.28083 0.28264 0.28962 0.30705 0.31683 0.31731 0.32377 0.32671 0.32738 0.32845 0.32933 0.33222 0.33964 0.34437 0.34529 0.34537 0.34670 0.34687 0.34841 0.34864 0.34924 0.35026 0.35252 0.36063 0.36761 0.37801 0.37958 0.38658 0.39456 0.40290 0.40571 0.41284 0.42786 0.43821 0.44488 0.46026 0.46313 0.46556 0.48054 0.49876 0.51430 0.52027 0.53272 0.54153 RFO step: Lambda=-2.22119811D-08. 1 2 0.00051451 0.00000033 0.00000034 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.81975 1.87421 2.59552 2.57982 2.88550 2.65372 2.74278 2.90936 2.88250 2.08720 2.91777 2.09975 2.09156 2.91201 2.08711 2.09564 2.08877 2.09691 2.72317 2.75302 2.68822 2.71430 2.62069 2.07107 2.66649 2.06571 2.75291 2.77657 2.06674 2.73759 2.72328 2.69604 2.74255 2.69644 2.60417 2.06707 2.07204 2.65275 2.06889 2.64861 2.07205 2.68812 2.07006 2.06964 1.88941 2.06991 2.11445 2.09314 2.07555 1.94297 1.92189 1.77828 1.97920 1.91686 1.91413 1.97461 1.90374 1.91978 1.90391 1.90564 1.85210 1.93325 1.89114 1.90614 1.94564 1.90776 1.87876 1.92612 1.91740 1.91573 1.93092 1.91381 1.85872 2.13947 2.10349 2.04018 2.09198 2.15113 2.04002 2.14383 2.05805 2.08130 2.12253 2.05744 2.10317 2.12034 2.07532 2.08751 2.04223 2.16082 2.08013 2.09109 2.05428 2.13778 2.14996 2.04487 2.08836 2.07635 2.14522 2.06161 2.09306 2.08961 2.10051 2.10881 2.03820 2.13618 2.11965 2.06178 2.10176 2.11803 2.09595 2.06921 2.11163 2.07248 2.09907 2.09938 2.09197 2.09183 2.08610 2.10165 2.09543 -1.32142 0.88914 2.91940 -0.00755 3.13157 -0.00304 3.14035 0.29651 -1.82584 2.43272 -2.85506 1.30578 -0.71885 0.01164 -3.11912 -3.12007 0.03235 3.12523 -0.02798 -0.02612 3.10386 1.41198 -0.72731 -2.76916 -0.76679 -2.90608 1.33525 -2.91511 1.22879 -0.81307 -1.96061 1.17053 0.22949 -2.92256 2.37931 -0.77274 -0.83213 -2.96585 1.27912 1.29012 -0.84360 -2.88182 -2.97620 1.17326 -0.86496 1.08146 -3.07598 -1.03093 -3.09447 -0.96872 1.07633 -1.01962 1.10613 -3.13201 -0.01647 3.11563 3.13535 -0.01573 -3.14023 0.00386 0.01225 -3.12684 -3.13679 -0.00176 -0.00649 3.12855 -3.12680 0.00639 0.01242 -3.13758 -0.00656 -3.13933 -3.13841 0.01200 -0.00301 3.13953 -3.13800 0.00455 0.00828 -3.13515 -3.13422 0.00553 3.13552 -0.00583 -0.00510 3.13673 3.13745 -0.00347 -0.00242 3.13985 0.00162 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-0.00001 0.00001 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00010 -0.00008 0.00002 0.00006 -0.00008 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00220 -0.00216 -0.00216 0.00010 -0.00027 -0.00002 -0.00016 0.00057 0.00082 0.00067 0.00066 0.00091 0.00076 0.00007 0.00008 -0.00002 -0.00001 -0.00026 -0.00023 -0.00017 -0.00014 0.00031 0.00018 0.00017 0.00035 0.00021 0.00020 0.00027 0.00013 0.00012 -0.00048 -0.00049 -0.00054 -0.00055 -0.00048 -0.00048 -0.00068 -0.00064 -0.00071 -0.00078 -0.00074 -0.00081 -0.00072 -0.00069 -0.00075 0.00021 0.00013 0.00023 0.00029 0.00021 0.00031 0.00030 0.00022 0.00032 0.00008 0.00011 0.00009 0.00012 -0.00009 0.00028 -0.00012 0.00026 0.00004 -0.00002 0.00007 0.00001 0.00014 0.00023 -0.00022 -0.00013 0.00003 -0.00006 0.00001 -0.00009 0.00000 -0.00003 0.00006 0.00003 -0.00003 0.00011 0.00001 0.00015 -0.00007 -0.00007 -0.00010 -0.00011 0.00003 0.00007 -0.00010 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.81981 1.87416 2.59548 2.57987 2.88548 2.65374 2.74274 2.90932 2.88243 2.08722 2.91782 2.09975 2.09154 2.91202 2.08708 2.09568 2.08876 2.09689 2.72315 2.75309 2.68821 2.71430 2.62069 2.07107 2.66648 2.06572 2.75288 2.77657 2.06674 2.73756 2.72332 2.69602 2.74251 2.69642 2.60420 2.06706 2.07204 2.65275 2.06890 2.64861 2.07205 2.68811 2.07006 2.06963 1.88943 2.06992 2.11438 2.09321 2.07555 1.94290 1.92185 1.77828 1.97929 1.91685 1.91415 1.97451 1.90381 1.91980 1.90372 1.90576 1.85217 1.93325 1.89115 1.90613 1.94574 1.90765 1.87877 1.92592 1.91740 1.91580 1.93099 1.91385 1.85874 2.13947 2.10348 2.04019 2.09200 2.15114 2.03998 2.14385 2.05808 2.08126 2.12255 2.05748 2.10312 2.12037 2.07531 2.08748 2.04224 2.16081 2.08013 2.09110 2.05435 2.13771 2.14994 2.04487 2.08837 2.07635 2.14524 2.06159 2.09304 2.08960 2.10055 2.10879 2.03830 2.13609 2.11967 2.06184 2.10167 2.11805 2.09595 2.06918 2.11165 2.07246 2.09907 2.09938 2.09195 2.09186 2.08610 2.10164 2.09545 -1.32362 0.88698 2.91724 -0.00745 3.13130 -0.00306 3.14019 0.29708 -1.82502 2.43339 -2.85440 1.30669 -0.71809 0.01172 -3.11904 -3.12009 0.03234 3.12497 -0.02821 -0.02629 3.10372 1.41229 -0.72713 -2.76899 -0.76645 -2.90587 1.33545 -2.91485 1.22892 -0.81294 -1.96109 1.17004 0.22895 -2.92311 2.37883 -0.77322 -0.83280 -2.96649 1.27841 1.28934 -0.84434 -2.88263 -2.97693 1.17258 -0.86572 1.08167 -3.07585 -1.03070 -3.09418 -0.96851 1.07663 -1.01932 1.10634 -3.13170 -0.01639 3.11574 3.13544 -0.01562 -3.14032 0.00415 0.01213 -3.12659 -3.13675 -0.00178 -0.00642 3.12855 -3.12666 0.00662 0.01220 -3.13771 -0.00652 -3.13938 -3.13841 0.01192 -0.00301 3.13950 -3.13794 0.00457 0.00825 -3.13504 -3.13421 0.00568 3.13545 -0.00590 -0.00520 3.13663 3.13748 -0.00340 -0.00252 3.13979 0.00163 -3.14042 -3.14019 0.00094 3.14076 -0.00178 -0.00059 3.14005 0.00162 -3.14108 -3.13951 0.00098 -0.00060 3.14140 3.14053 -0.00066 -0.00118 3.14154 3.13966 -0.00081 -0.00012 3.14126 -3.14078 0.00060 -0.00013 -3.14150 3.14106 -0.00032 0.00049 -3.14132 -3.14089 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.004824 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.546510e-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 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 4 34 10 15 5 8 9 6 8 24 7 25 26 7 27 28 29 30 11 10 12 14 14 31 13 32 15 16 33 18 17 20 19 21 19 35 36 22 37 23 38 23 39 40 1.4921 0.9918 1.3735 1.3652 1.5269 1.4043 1.4514 1.5396 1.5254 1.1045 1.544 1.1111 1.1068 1.541 1.1045 1.109 1.1053 1.1096 1.441 1.4568 1.4225 1.4363 1.3868 1.096 1.411 1.0931 1.4568 1.4693 1.0937 1.4487 1.4411 1.4267 1.4513 1.4269 1.3781 1.0938 1.0965 1.4038 1.0948 1.4016 1.0965 1.4225 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 4 10 5 5 8 1 1 1 6 6 8 3 3 3 7 7 25 4 4 4 7 7 27 5 5 5 6 6 29 3 3 4 3 3 10 2 2 9 8 8 14 9 9 13 12 12 15 10 10 11 2 2 13 13 13 17 16 16 19 15 15 19 17 17 18 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 15 8 9 9 6 8 24 8 24 24 7 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 4 11 11 10 12 12 9 14 14 14 31 31 13 32 32 15 16 16 11 33 33 13 18 18 17 20 20 19 21 21 19 35 35 18 36 36 22 37 37 23 38 38 23 39 39 22 40 40 108.2552 118.5971 121.149 119.9283 118.9202 111.3242 110.116 101.888 113.3998 109.828 109.6719 113.1367 109.076 109.9952 109.0859 109.1851 106.1173 110.7672 108.3543 109.2139 111.4768 109.3064 107.6449 110.3585 109.8592 109.7635 110.6335 109.6534 106.4968 122.5824 120.521 116.8939 119.8616 123.2506 116.8847 122.8326 117.9176 119.2496 121.6119 117.8828 120.503 121.4868 118.9069 119.6053 117.0111 123.806 119.1829 119.8105 117.7019 122.4858 123.1837 117.1623 119.654 118.9662 122.9121 118.1217 119.9236 119.7259 120.3505 120.8257 116.7804 122.3939 121.4468 118.1314 120.4218 121.3539 120.0893 118.5567 120.9877 118.7446 120.2676 120.2858 119.8613 119.8529 119.5249 120.4158 120.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 34 34 34 15 15 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 1 1 1 8 8 8 24 24 24 1 1 6 6 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 4 4 3 3 12 12 3 3 10 10 2 2 9 9 8 8 31 31 9 9 32 32 12 12 16 16 12 12 15 15 2 2 13 13 13 13 20 20 13 13 17 17 16 16 21 21 16 16 19 19 15 15 35 35 16 16 37 37 17 17 38 38 20 20 39 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 4 4 4 10 10 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 6 8 24 9 14 13 18 7 25 26 7 25 26 4 11 4 11 10 12 10 12 7 27 28 7 27 28 7 27 28 3 11 3 11 3 11 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 5 29 30 14 31 14 31 2 14 2 14 13 32 13 32 11 33 11 33 10 33 10 33 15 16 15 16 2 18 2 18 17 20 17 20 19 35 19 35 19 21 19 21 22 37 22 37 18 36 18 36 23 38 23 38 17 36 17 36 23 39 23 39 22 40 22 40 21 40 21 -75.712 50.944 167.269 -0.4326 179.4258 -0.1742 179.9288 16.9887 -104.6128 139.3848 -163.5831 74.8154 -41.187 0.6671 -178.7126 -178.7667 1.8535 179.0623 -1.603 -1.4968 177.8379 80.9007 -41.6716 -158.6611 -43.934 -166.5062 76.5042 -167.0235 70.4042 -46.5853 -112.3347 67.0662 13.1489 -167.4503 136.3243 -44.2748 -47.6773 -169.9305 73.288 73.9187 -48.3345 -165.116 -170.5239 67.2229 -49.5586 61.963 -176.2405 -59.068 -177.3 -55.5034 61.669 -58.4202 63.3764 -179.4512 -0.9437 178.5125 179.6423 -0.9015 -179.9221 0.2213 0.7016 -179.155 -179.7247 -0.1006 -0.3716 179.2525 -179.1522 0.3661 0.7115 -179.7702 -0.3757 -179.8701 -179.8178 0.6878 -0.1725 179.8821 -179.794 0.2605 0.4743 -179.6311 -179.5776 0.317 179.6519 -0.334 -0.2924 179.7216 179.7625 -0.199 -0.1384 179.9002 0.0927 -179.9337 -179.9207 0.0529 179.9531 -0.1011 -0.033 179.9129 0.0907 -179.9713 -179.8828 0.0552 -0.0337 179.9892 179.9398 -0.0373 -0.0682 179.9952 179.891 -0.0456 -0.0072 179.9807 -179.9539 0.034 -0.007 -179.9947 179.9697 -0.0179 0.0278 -179.9846 -179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,22,7,21,20,5,6,19,11,18,14,12,17,16,3,8,13,9,15,10,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40ON2C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;s3s4;s3;s2s9;s8;s9;s12;s10s11;s2s13;s13;s16;s15;s17s18;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301866 0.000000 3.498864 3.754633 0.000000 1.438551 5.702605 2.542524 0.000000 3.978319 4.999939 1.504187 2.983698 0.000000 2.431770 6.574631 2.917681 1.536133 2.518707 0.000000 3.256770 6.226810 2.522483 2.543889 1.533780 1.528498 0.000000 2.412718 4.193012 1.375247 1.514657 2.509735 2.566877 2.858091 0.000000 4.693867 2.456415 1.447056 3.860532 2.544130 4.362799 3.834607 2.440527 0.000000 4.977883 1.373570 2.479190 4.331383 3.851499 5.222974 4.970992 2.820117 1.432364 0.000000 2.945337 3.654953 2.445239 2.504981 3.835418 3.869852 4.272935 1.437441 2.827225 2.423380 0.000000 5.928511 2.817036 2.522087 5.062925 2.965473 5.263950 4.424415 3.755080 1.413476 2.432364 4.238878 0.000000 7.090802 2.449365 3.787527 6.288579 4.356208 6.617493 5.806266 4.881166 2.441639 2.792910 5.056287 1.390736 0.000000 4.225916 2.412619 2.847240 3.777814 4.351414 5.004326 5.132843 2.439910 2.485910 1.440747 1.362391 3.756851 4.233581 0.000000 7.205743 1.347662 4.235497 6.515545 5.186871 7.149526 6.560455 5.012525 2.790791 2.345209 4.767351 2.425176 1.443959 3.649203 0.000000 8.399984 3.755922 5.034275 7.573452 5.303637 7.722957 6.755563 6.230458 3.803780 4.252159 6.503324 2.512556 1.461631 5.692176 2.502263 0.000000 9.551257 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6.220137 5.913584 8.708476 7.558963 7.243330 10.164180 9.175872 9.540670 8.865773 6.971754 5.593931 4.635599 8.648448 0.000000 10.707383 4.552497 7.632161 10.013983 8.376573 10.520154 9.858035 8.507773 6.189436 5.780655 8.201086 5.381633 3.973067 6.959553 3.457312 3.482990 2.192969 2.152109 1.096476 4.650967 2.702238 4.898490 4.100342 10.526480 8.421115 8.004089 11.593263 10.514037 10.472275 10.033353 9.117646 6.040007 6.976830 10.318216 2.519389 0.000000 8.116744 5.208004 4.799772 7.246930 4.431399 6.936992 5.807178 6.192522 4.093123 5.144833 6.910780 2.723130 2.788637 6.491850 4.231926 2.190935 3.459584 4.986395 4.688228 1.094811 3.915662 2.153723 3.433570 8.047457 4.235539 3.721902 7.898214 6.885774 5.938627 6.156055 7.998969 2.043460 7.314276 7.646684 6.060527 5.623559 0.000000 11.793494 6.243138 8.479275 11.024125 8.819966 11.214502 10.314848 9.610326 7.154573 7.214476 9.637266 5.970490 4.683301 8.570150 4.916704 3.466833 2.177870 4.077709 2.703235 3.917592 1.096484 3.438562 2.171625 11.656836 8.727486 8.248599 12.270499 11.157786 10.702903 10.536281 10.657904 6.224182 8.827314 11.326465 4.799755 2.443935 5.012142 0.000000 10.555241 7.180365 7.272302 9.704704 6.824747 9.305170 8.109667 8.663763 6.499472 7.398878 9.335410 5.088090 4.710041 8.801970 5.968877 3.456299 3.932703 6.219466 5.383981 2.168371 3.431455 1.095430 2.185123 10.503072 6.543484 6.048050 10.221392 9.205031 8.074663 8.428933 10.429094 4.514963 9.528087 10.042225 7.298696 5.975949 2.472569 4.343765 0.000000 12.187076 7.602634 8.812696 11.364716 8.715447 11.217473 10.121988 10.123729 7.731015 8.239054 10.496278 6.343133 5.427552 9.672306 6.245099 3.958693 3.455267 5.896748 4.667406 3.441388 2.172141 2.187160 1.095204 12.099108 8.497836 7.995614 12.207610 11.121419 10.254935 10.390761 11.579823 6.153538 10.171140 11.671711 6.831528 4.795287 4.331560 2.508731 2.516354 0.000000 0.6144569 0.1386931 0.1148784 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12703 LenP2D= 40692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.94D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.869591377308 -938.982786638112 -0.113195260804 -939.147391478607 -0.164604840495 -939.167483997338 -0.020092518731 -939.180185243946 -0.012701246608 -939.182463571939 -0.002278327993 -939.182533406497 -0.000069834558 -939.182549915801 -0.000016509303 -939.182555189921 -0.000005274120 -939.182458745479 0.000096444443 -939.182458868633 -0.000000123155 -939.182459112208 -0.000000243575 -939.182459341106 -0.000000228898 -939.182459381467 -0.000000040361 -939.182459382650 -0.000000001183 -939.182459382753 -0.000000000103 -939.182459382751 0.000000000002 -939.182459383 17 9.352487930375e+02 -5.674976520094e+03 2.054938341449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73152450e-01 -1.44040597e+00 1.68554879e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023523507 0.014943906 -0.015744520 -0.009710489 0.011603432 -0.000125007 0.018182776 -0.007417155 -0.000540492 -0.001755138 -0.004962731 0.015178670 0.003433938 -0.010160233 0.000391731 -0.006372016 -0.004933845 0.008869939 0.001054142 -0.006985965 -0.001491744 -0.013033417 0.009760882 0.004817001 -0.007568709 -0.005560514 -0.000409575 0.002990034 0.014575896 -0.000502025 -0.017055748 -0.006013853 0.001047664 -0.007641874 -0.009323916 0.000568161 0.011809114 0.002123032 -0.000408664 0.019515825 0.008675904 -0.001620112 0.010399504 0.003850051 -0.000437801 -0.011878045 -0.002872814 0.000604608 0.006044645 0.014138407 -0.000729556 -0.026555979 0.009167621 0.000792092 0.021279971 -0.014595842 -0.000434313 -0.007723229 -0.000128477 0.000320722 0.004181387 0.006138504 -0.000401683 0.002529993 -0.011196670 0.000266653 0.009335863 -0.006545273 -0.000171079 0.006775873 -0.004562050 -0.003112168 -0.001050873 -0.001795032 -0.000645344 -0.002199993 0.000933587 0.000995738 0.001081553 0.003265568 0.001056800 0.003084962 -0.000973564 0.001068914 -0.000230068 0.000282687 0.000102404 0.000726638 0.001296077 -0.001437131 -0.001350535 0.000826266 0.000360861 -0.000595467 0.001190269 0.000455569 0.001347010 0.001562904 0.000138820 0.006197358 -0.003142262 -0.008637547 -0.000932692 0.000810487 0.000019315 0.002800343 0.002330367 -0.000192707 -0.000953868 -0.003252098 0.000188805 0.003303639 0.003016889 -0.000237198 -0.000067982 -0.004318855 0.000151273 0.004125060 -0.001751588 -0.000117075 0.026555979 0.007393762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.191174773839 -939.191179638899 -0.000004865060 -939.191179539851 0.000000099048 -939.191179692219 -0.000000152368 -939.191179693973 -0.000000001754 -939.191179697200 -0.000000003227 -939.191179697224 -0.000000000024 -939.191179697263 -0.000000000040 -939.191179697 8 9.344077310869e+02 -5.643329333932e+03 2.039590001172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757968 -13.995822 -9.955105 -9.946381 -9.943449 -9.930441 -9.929103 -9.926838 -9.926577 -9.925405 -9.923806 -9.918446 -9.916264 -9.915850 -9.915245 -9.915045 -9.914249 -9.911823 -9.910046 -9.908168 -9.906321 -9.904611 -9.898644 -0.923076 -0.868736 -0.800713 -0.788668 -0.750862 -0.740961 -0.732274 -0.705220 -0.685120 -0.676067 -0.662221 -0.653432 -0.601190 -0.588643 -0.575374 -0.561002 -0.550080 -0.541432 -0.514176 -0.497147 -0.477732 -0.471521 -0.463512 -0.448157 -0.432220 -0.425910 -0.412788 -0.407447 -0.404028 -0.392391 -0.387323 -0.384561 -0.382452 -0.374231 -0.370536 -0.365761 -0.361193 -0.354341 -0.344400 -0.338176 -0.324037 -0.313721 -0.310816 -0.304997 -0.301129 -0.300130 -0.293079 -0.285587 -0.275402 -0.269252 -0.248920 -0.231423 -0.219226 -0.207945 -0.204731 -0.194700 -0.101804 -0.075102 -0.047677 -0.031881 -0.017878 0.008389 0.041864 0.053647 0.070951 0.089092 0.098042 0.103084 0.104948 0.111759 0.115020 0.120581 0.121617 0.125993 0.129985 0.131329 0.147691 0.150613 0.154917 0.155676 0.165728 0.169540 0.172163 0.184275 0.185736 0.189336 0.195056 0.200572 0.203871 0.208769 0.217335 0.219873 0.229703 0.232566 0.238854 0.245255 0.253114 0.254991 0.257114 0.265330 0.272512 0.274567 0.279034 0.290948 0.294845 0.298872 0.308168 0.314635 0.316841 0.321385 0.328826 0.332643 0.336824 0.337990 0.340235 0.348892 0.351473 0.355795 0.360804 0.366004 0.366987 0.371775 0.373608 0.378036 0.379093 0.386413 0.389858 0.396705 0.399907 0.404205 0.410420 0.413615 0.417879 0.425210 0.427145 0.435349 0.436697 0.444790 0.450166 0.461724 0.475047 0.480859 0.481163 0.493411 0.498520 0.514076 0.517182 0.529310 0.544979 0.552793 0.558108 0.566779 0.573041 0.583520 0.595704 0.601370 0.618659 0.624137 0.625074 0.647864 0.652336 0.657992 0.664488 0.675025 0.697137 0.702993 0.718862 0.740858 0.758141 0.763528 0.791536 0.802895 0.833139 0.839175 0.855769 0.871329 0.880190 0.912916 0.918715 0.936039 0.948394 0.953321 0.959856 0.967892 0.978537 0.992613 0.999384 1.006075 1.017478 1.021329 1.027167 1.058164 1.074012 1.086242 1.097605 1.122801 1.129377 1.139422 1.154687 1.159459 1.177496 1.196604 1.200574 1.219615 1.228687 1.236570 1.258593 1.279553 1.295957 1.327817 1.381889 1.403659 1.431069 1.446567 1.476767 1.514347 1.528892 1.720620 22.264718 22.424507 22.474907 22.534185 22.549734 22.567874 22.584577 22.599108 22.620602 22.645495 22.649524 22.669637 22.671930 22.680312 22.697619 22.732303 22.757146 22.761788 22.771628 22.805801 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S 1.13240 0.85941 0.94964 0.91465 1.15667 1.31222 0.95317 0.42580 0.52545 0.20598 1.15977 0.83022 0.88543 0.78310 0.92526 1.15768 0.83517 -0.12190 0.26734 0.28684 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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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.435396 -0.008902 0.137334 -0.238244 -0.523806 -0.440933 -0.453600 0.205463 0.271135 -0.119672 -0.352872 -0.421071 0.297426 -0.358588 -0.149259 0.228788 0.416954 -0.345286 -0.458755 -0.385507 -0.440808 -0.266050 -0.244569 0.241763 0.229500 0.222875 0.237755 0.200950 0.221790 0.198488 0.258987 0.241051 0.266705 0.331339 0.267228 0.240924 0.222510 0.242910 0.229795 0.231646 0.00000 6.90249222e-01 -1.41201980e+00 1.18664232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7544 -3.5890 0.3016 4.0062 -129.6397 -124.7448 -136.9012 4.4486 -4.1531 0.2933 0.7888 5.6838 -6.4726 4.4486 -4.1531 0.2933 251.1709 -3.9935 -14.3502 21.8696 -9.8776 22.2887 -16.9184 2.6208 -1.1157 -5.7200 -9864.7362 -2192.9728 -229.5666 22.3586 -178.3970 -99.1769 5.0337 101.8405 10.9437 -1776.2800 -1696.2307 -456.3030 27.0378 10.6413 15.4550 0 -939.1911797 9.13E-9 1.589E-5 0.5864672,4.2257729,-4.8122402,3.3074588,-3.0877362,0.2180951 C01 [X(C21H17N1O1)] 0.6902492 -1.4120198 0.1186642 @ -0.000010663 -0.000011603 -0.000043475 -0.000036961 -0.000014324 0.000009090 0.000000679 0.000003564 -0.000002459 0.000070285 -0.000020944 0.000045362 0.000021441 0.000016178 -0.000003607 -0.000031755 0.000033107 -0.000024846 -0.000006571 -0.000013103 -0.000000415 -0.000032899 -0.000001193 -0.000002433 -0.000012212 -0.000036167 0.000006479 0.000040751 0.000039103 -0.000033232 0.000010147 -0.000011729 -0.000004583 0.000002085 0.000018701 -0.000001217 -0.000012942 0.000013776 -0.000001258 -0.000000408 -0.000001888 0.000015749 0.000031407 -0.000023846 0.000006912 -0.000014570 -0.000016732 0.000000315 0.000026305 0.000012923 -0.000000499 -0.000027469 0.000012346 -0.000001727 0.000005036 -0.000024732 0.000000984 0.000005223 0.000011220 0.000001012 -0.000007842 -0.000008942 0.000001595 0.000008472 -0.000002623 0.000000171 -0.000006478 -0.000003218 0.000000817 -0.000008919 0.000008500 -0.000005206 -0.000017815 -0.000005851 0.000004096 0.000000448 0.000004976 0.000006620 0.000008769 0.000003041 0.000007186 0.000007277 -0.000004839 0.000010401 0.000002077 0.000001785 -0.000010958 -0.000001728 -0.000003879 -0.000001830 0.000003674 0.000008237 0.000000352 0.000003667 -0.000002826 0.000000648 -0.000009851 0.000000206 -0.000001911 -0.000009882 0.000017813 0.000016295 0.000015319 -0.000003268 0.000000801 -0.000003619 0.000006206 0.000001200 -0.000001869 -0.000001745 0.000000862 -0.000001590 -0.000001126 0.000001236 -0.000005745 0.000001273 0.000000603 -0.000001274 0.000001624 0.000000870 282.2307999999998 AuxInfo=1/0/N:23,22,7,21,20,5,6,19,11,18,14,12,17,16,3,8,13,9,15,10,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40ON2C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;s3s4;s3;s2s9;s8;s9;s12;s10s11;s2s13;s13;s16;s15;s17s18;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000184682 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,22,7,21,20,5,6,19,11,18,14,12,17,16,3,8,13,9,15,10,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40ON2C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;s3s4;s3;s2s9;s8;s9;s12;s10s11;s2s13;s13;s16;s15;s17s18;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21767.inp" -scrdir="/scratch/" chk=000184682-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 000184682 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000056 0.000018 0.011486 0.002309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.179988e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.1404007511 264 620 264 79 79 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 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7.280276 9.438794 8.763977 7.474441 5.120948 4.811273 7.250580 4.285163 2.876777 6.064901 2.458397 2.503928 1.451296 1.378068 0.000000 8.792465 5.021126 5.407820 7.940943 5.284400 7.784603 6.720552 6.754545 4.451719 5.248884 7.283224 3.029684 2.544058 6.664839 3.850930 1.426682 2.459747 4.315197 3.792397 0.000000 10.899836 5.666832 7.545503 10.107737 7.796765 10.222857 9.285419 8.733499 6.275306 6.494816 8.873735 5.018915 3.815029 7.895264 4.304319 2.480327 1.426893 3.762034 2.497005 2.821151 0.000000 10.154534 6.253097 6.794114 9.309625 6.570420 9.076134 7.955804 8.151040 5.854373 6.603431 8.683242 4.432849 3.827606 8.030126 4.990435 2.467823 2.837274 5.147544 4.288553 1.403775 2.439873 0.000000 11.140491 6.530154 7.757397 10.317715 7.732248 10.226092 9.167510 9.053117 6.647635 7.144623 9.403702 5.269482 4.332352 8.578378 5.178944 2.863511 2.461665 4.929148 3.785074 2.451154 1.401586 1.422494 0.000000 2.031116 6.157926 3.361913 1.104500 3.920478 2.178021 3.482503 2.163542 4.549379 4.825948 2.704946 5.817884 6.994375 4.049503 7.084230 8.324746 9.485652 8.451721 9.510175 8.702319 10.773122 10.077276 11.043553 0.000000 4.747125 5.369684 2.162213 3.578580 1.111138 2.884396 2.177286 3.166996 2.971052 4.313290 4.433542 3.150306 4.498813 4.892859 5.430418 5.315313 6.711570 6.810472 7.333745 5.125026 7.690844 6.351106 7.547192 4.283828 0.000000 4.656537 5.141435 2.170793 3.948632 1.106806 3.483019 2.175359 3.369012 2.758501 4.166855 4.572742 2.740664 4.079872 4.892942 5.093350 4.837950 6.247181 6.451944 6.916976 4.615660 7.204241 5.844460 7.044530 4.927018 1.772696 0.000000 2.599787 7.619874 3.970563 2.158927 3.505243 1.104453 2.200144 3.482565 5.421069 6.257265 4.675142 6.329751 7.709021 5.920838 8.231818 8.805420 10.150891 9.677646 10.511565 8.783577 11.269514 10.048802 11.232712 2.562124 3.857924 4.343792 0.000000 3.424730 6.703595 3.170812 2.173437 2.753347 1.108963 2.175859 2.945126 4.505957 5.400770 4.182436 5.328522 6.670221 5.247664 7.227399 7.734693 9.061809 8.651649 9.439748 7.731840 10.166638 8.994749 10.145736 2.423882 2.663795 3.798187 1.786653 0.000000 4.137042 7.214419 3.503510 3.499496 2.182948 2.190152 1.105328 3.958203 4.739868 6.005777 5.395762 5.107182 6.504454 6.255875 7.413025 7.290760 8.717899 8.827177 9.377563 6.941965 9.639748 8.068971 9.365156 4.336095 2.437890 2.558352 2.524595 2.543983 0.000000 2.902985 6.476514 2.926628 2.769420 2.184935 2.180840 1.109635 3.134336 4.172284 5.235496 4.438027 4.805224 6.157642 5.321609 6.848278 7.125976 8.479544 8.261718 8.953985 7.030269 9.525715 8.257338 9.437422 3.821473 3.085886 2.445176 2.550405 3.094638 1.774712 0.000000 2.921355 4.565270 3.443312 2.672476 4.733079 4.174421 4.901290 2.180577 3.933881 3.443693 1.095962 5.354701 6.166693 2.160395 5.773631 7.627339 8.527299 6.966678 8.207428 8.379035 9.923688 9.778749 10.486178 2.507156 5.286156 5.490191 4.784740 4.521203 5.967536 4.956463 0.000000 6.135962 3.940248 2.758747 5.244483 2.619117 5.098829 4.112541 4.149310 2.172998 3.449841 4.917497 1.093130 2.170254 4.660651 3.446875 2.781753 4.207164 4.673518 4.958723 2.712948 5.185908 4.066050 5.140016 6.042929 2.632994 2.131519 6.115093 5.125778 4.514560 4.487073 5.994627 0.000000 5.099072 2.599445 3.974748 4.707216 5.501547 6.002245 6.274154 3.474460 3.474537 2.172494 2.179124 4.624365 4.858038 1.093673 3.961553 6.283798 6.838951 4.855727 6.200073 7.364512 8.265487 8.684607 9.088553 4.781665 5.965928 5.960902 6.849459 6.217939 7.331198 6.342570 2.530619 5.593015 0.000000 0.991787 6.169730 3.336836 2.034036 3.687500 2.803477 2.999204 2.579830 4.462648 4.891490 3.260967 5.584663 6.764190 4.365437 6.962936 8.014579 9.192959 8.321638 9.298076 8.317414 10.428173 9.653751 10.640134 2.857187 4.634684 4.180474 2.994234 3.830167 3.945978 2.403308 3.335479 5.729324 5.151153 0.000000 8.930722 2.575783 6.259147 8.325329 7.366366 9.119211 8.731630 6.803424 4.848394 3.947229 6.183796 4.617461 3.480887 4.836209 2.173276 3.983208 3.475388 1.093846 2.170415 5.408809 4.664836 6.220138 5.913584 8.708477 7.558963 7.243331 10.164180 9.175872 9.540670 8.865773 6.971754 5.593932 4.635600 8.648448 0.000000 10.707383 4.552496 7.632161 10.013983 8.376573 10.520153 9.858034 8.507772 6.189435 5.780655 8.201086 5.381632 3.973067 6.959553 3.457313 3.482990 2.192969 2.152109 1.096476 4.650967 2.702238 4.898490 4.100342 10.526480 8.421115 8.004089 11.593263 10.514037 10.472274 10.033352 9.117645 6.040007 6.976830 10.318216 2.519389 0.000000 8.116745 5.208005 4.799772 7.246930 4.431399 6.936992 5.807178 6.192522 4.093122 5.144833 6.910780 2.723130 2.788637 6.491851 4.231926 2.190935 3.459585 4.986395 4.688229 1.094811 3.915662 2.153724 3.433570 8.047458 4.235539 3.721903 7.898213 6.885775 5.938626 6.156055 7.998969 2.043460 7.314276 7.646684 6.060527 5.623559 0.000000 11.793495 6.243137 8.479275 11.024125 8.819966 11.214502 10.314848 9.610326 7.154572 7.214477 9.637267 5.970490 4.683302 8.570150 4.916704 3.466834 2.177871 4.077709 2.703235 3.917593 1.096484 3.438562 2.171625 11.656837 8.727486 8.248600 12.270498 11.157786 10.702903 10.536282 10.657903 6.224183 8.827315 11.326465 4.799755 2.443935 5.012143 0.000000 10.555241 7.180364 7.272302 9.704704 6.824747 9.305170 8.109667 8.663763 6.499471 7.398878 9.335410 5.088090 4.710041 8.801970 5.968877 3.456298 3.932704 6.219466 5.383981 2.168371 3.431455 1.095430 2.185123 10.503072 6.543484 6.048050 10.221391 9.205031 8.074662 8.428933 10.429093 4.514963 9.528087 10.042225 7.298696 5.975949 2.472568 4.343765 0.000000 12.187076 7.602635 8.812697 11.364717 8.715447 11.217473 10.121989 10.123729 7.731015 8.239055 10.496278 6.343134 5.427553 9.672307 6.245100 3.958693 3.455267 5.896749 4.667407 3.441388 2.172141 2.187160 1.095205 12.099109 8.497837 7.995615 12.207610 11.121420 10.254935 10.390762 11.579823 6.153538 10.171141 11.671711 6.831529 4.795288 4.331560 2.508731 2.516354 0.000000 C21H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,22,7,21,20,5,6,19,11,18,14,12,17,16,3,8,13,9,15,10,4,2,1/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40ON2C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;s3s4;s3;s2s9;s8;s9;s12;s10s11;s2s13;s13;s16;s15;s17s18;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s11;s12;s14;s1;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6144569 0.1386931 0.1148784 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= 14878 NPrTT= 76779 LenC2= 12703 LenP2D= 40692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.94D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.897407367381 -939.002905171784 -0.105497804404 -939.148310361475 -0.145405189691 -939.173492890762 -0.025182529287 -939.187770512570 -0.014277621808 -939.190915556026 -0.003145043456 -939.191146305723 -0.000230749697 -939.191186344693 -0.000040038970 -939.191193724609 -0.000007379916 -939.191185583739 0.000008140870 -939.191185573645 0.000000010094 -939.191185971331 -0.000000397687 -939.191186114595 -0.000000143264 -939.191186151227 -0.000000036632 -939.191186153382 -0.000000002155 -939.191186153409 -0.000000000027 -939.191186153428 -0.000000000019 -939.191186153449 -0.000000000022 -939.191186153 18 9.344076943255e+02 -5.643329221886e+03 2.039589940656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134302. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.44D+03 2.39D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.43D+02 3.38D+00. 120 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.60D+00 8.75D-02. 120 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.89D-04 2.59D-03. 86 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.16D-07 2.79D-05. 13 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.47D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.60D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.386 28.468 256.982 -5.380 0.279 109.993 871.825 88.690 575.240 -12.634 2.021 183.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4192.899S 2017-10-11T16:16:29.000+02:00 -18.75797 -13.99582 -9.95511 -9.94638 -9.94345 -9.93044 -9.92910 -9.92684 -9.92658 -9.92540 -9.92381 -9.91845 -9.91626 -9.91585 -9.91525 -9.91505 -9.91425 -9.91182 -9.91005 -9.90817 -9.90632 -9.90461 -9.89865 -0.92308 -0.86874 -0.80071 -0.78867 -0.75086 -0.74096 -0.73227 -0.70522 -0.68512 -0.67607 -0.66222 -0.65343 -0.60119 -0.58864 -0.57537 -0.56100 -0.55008 -0.54143 -0.51418 -0.49715 -0.47773 -0.47152 -0.46351 -0.44816 -0.43222 -0.42591 -0.41279 -0.40745 -0.40403 -0.39239 -0.38732 -0.38456 -0.38245 -0.37423 -0.37054 -0.36576 -0.36119 -0.35434 -0.34440 -0.33818 -0.32404 -0.31372 -0.31082 -0.30500 -0.30113 -0.30013 -0.29308 -0.28559 -0.27540 -0.26925 -0.24892 -0.23142 -0.21923 -0.20795 -0.20473 -0.19470 -0.10180 -0.07510 -0.04768 -0.03188 -0.01788 0.00839 0.04186 0.05365 0.07095 0.08909 0.09804 0.10308 0.10495 0.11176 0.11502 0.12058 0.12162 0.12599 0.12998 0.13133 0.14769 0.15061 0.15492 0.15568 0.16573 0.16954 0.17216 0.18427 0.18573 0.18934 0.19506 0.20057 0.20387 0.20877 0.21733 0.21987 0.22970 0.23256 0.23885 0.24525 0.25312 0.25498 0.25712 0.26533 0.27251 0.27456 0.27904 0.29094 0.29484 0.29888 0.30816 0.31463 0.31684 0.32138 0.32882 0.33264 0.33683 0.33798 0.34023 0.34889 0.35147 0.35579 0.36080 0.36601 0.36699 0.37177 0.37360 0.37803 0.37909 0.38641 0.38986 0.39670 0.39990 0.40420 0.41042 0.41362 0.41788 0.42521 0.42715 0.43535 0.43670 0.44479 0.45016 0.46172 0.47505 0.48086 0.48116 0.49341 0.49852 0.51407 0.51718 0.52930 0.54498 0.55279 0.55811 0.56677 0.57304 0.58352 0.59570 0.60137 0.61865 0.62414 0.62507 0.64786 0.65234 0.65799 0.66449 0.67502 0.69714 0.70299 0.71886 0.74086 0.75814 0.76353 0.79153 0.80289 0.83314 0.83917 0.85577 0.87133 0.88019 0.91292 0.91871 0.93604 0.94839 0.95332 0.95986 0.96789 0.97854 0.99262 0.99938 1.00608 1.01748 1.02133 1.02717 1.05817 1.07401 1.08624 1.09761 1.12280 1.12937 1.13942 1.15469 1.15946 1.17750 1.19660 1.20057 1.21962 1.22869 1.23657 1.25859 1.27955 1.29595 1.32781 1.38189 1.40366 1.43107 1.44657 1.47676 1.51434 1.52889 1.72062 22.26472 22.42451 22.47491 22.53419 22.54973 22.56787 22.58458 22.59911 22.62060 22.64549 22.64952 22.66964 22.67193 22.68031 22.69762 22.73230 22.75714 22.76179 22.77163 22.80580 22.82433 31.57876 41.50942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.435388 -0.008899 0.137238 -0.238210 -0.523754 -0.440978 -0.453594 0.205432 0.271169 -0.119691 -0.352813 -0.421082 0.297390 -0.358582 -0.149245 0.228793 0.416973 -0.345281 -0.458774 -0.385509 -0.440812 -0.266044 -0.244566 0.241755 0.229496 0.222872 0.237766 0.200956 0.221789 0.198491 0.258988 0.241052 0.266706 0.331340 0.267227 0.240925 0.222512 0.242914 0.229795 0.231646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.104047 -0.008899 0.137238 0.003545 -0.071386 -0.002256 -0.033315 0.205432 0.271169 -0.119691 -0.093824 -0.180030 0.297390 -0.091876 -0.149245 0.228793 0.416973 -0.078053 -0.217850 -0.162996 -0.197899 -0.036249 -0.012921 0.00000 -6.67497600e-01 -1.42362270e+00 -1.09988648e-01 4.41385974e+02 2.84682612e+01 2.56981875e+02 -5.37960868e+00 2.78575535e-01 1.09992734e+02 -8.6575 -0.2937 -0.0006 0.0002 0.0005 6.7655 39.4399 44.7943 76.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4106 44.7736 76.7099 90.7861 110.7897 154.0818 163.1814 204.6864 222.3861 244.0201 261.9635 269.0150 293.4608 309.3441 359.8035 376.7168 398.9839 422.9581 431.6928 434.0706 466.8806 497.1931 518.0027 526.0018 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