Gaussian 09 GINC-KIMIK2031 CBGUSER 000227005 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2443999999998 0 1 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15781.inp" -scrdir="/scratch/" chk=000227005.chk nprocshared=4 mem=7500MB #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 000227005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 2 3 4 8 5 24 7 16 37 38 9 10 11 12 13 22 23 14 15 17 25 18 26 27 28 29 19 30 20 31 17 18 32 33 21 34 21 35 36 1.4503 1.4502 1.7062 1.7684 1.4488 1.0255 1.3003 1.4103 1.0114 1.0112 1.5256 1.5016 1.3838 1.3838 1.5203 1.0962 1.0947 1.3717 1.3717 1.3949 1.0856 1.3949 1.0857 1.095 1.0919 1.0947 1.3949 1.0813 1.3949 1.0854 1.3949 1.3948 1.087 1.0871 1.3948 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 16 16 37 5 5 9 1 1 11 7 7 7 13 13 22 7 7 14 8 8 17 8 8 18 9 9 9 27 27 28 10 10 19 10 10 20 6 6 17 11 11 16 12 12 16 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 3 4 8 4 8 8 5 24 24 7 37 38 38 9 10 10 11 12 12 13 22 23 22 23 23 14 15 15 17 25 25 18 26 26 27 28 29 28 29 29 19 30 30 20 31 31 17 18 18 16 32 32 16 33 33 21 34 34 21 35 35 20 36 36 120.49 108.9258 107.9834 109.3162 106.9253 101.5157 115.5665 118.583 118.2052 118.176 120.0342 120.0391 119.9266 123.802 117.5318 118.666 119.2123 119.1849 121.6028 111.4841 109.1435 110.4144 109.5394 110.7563 105.3052 118.2956 118.2774 123.427 119.2028 121.8414 118.9543 119.1976 121.9671 118.834 110.6545 113.5625 110.0746 106.5195 107.5533 108.2369 118.2913 124.3081 117.3979 118.2888 122.7704 118.9384 119.9976 119.9972 120.0052 119.9917 119.3132 120.695 119.9999 119.3076 120.6924 119.9933 120.0476 119.9589 119.9979 120.013 119.9889 120.0016 119.9988 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 24 4 4 37 37 38 38 5 5 5 10 10 10 5 5 9 9 1 1 12 12 1 1 11 11 7 7 7 22 22 22 23 23 23 7 7 15 15 7 7 14 14 8 8 25 25 8 8 26 26 10 10 30 30 10 10 31 31 6 6 18 18 6 6 17 17 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 7 7 16 16 16 16 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 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 24 5 24 5 24 11 12 11 12 11 12 7 7 9 10 17 18 17 18 13 22 23 13 22 23 14 15 14 15 17 25 17 25 18 26 18 26 27 28 29 27 28 29 27 28 29 19 30 19 30 20 31 20 31 16 32 16 32 16 33 16 33 21 34 21 34 21 35 21 35 11 32 11 32 12 33 12 33 20 36 20 36 19 36 19 36 172.3674 23.353 -54.116 156.8696 58.6047 -90.4097 -24.4651 155.5265 -155.4893 24.5023 90.0002 -90.0082 -178.5929 -29.4561 0.311 -179.8689 -0.0652 179.9604 -179.9486 0.077 87.4252 -151.4372 -36.1387 -92.393 28.7446 144.043 -149.8379 30.1823 29.9917 -149.988 179.9877 -0.4671 -0.0036 179.5415 -179.9851 0.4248 0.0062 -179.5839 -69.7851 49.9446 171.4696 169.3083 -70.962 50.563 53.5845 173.3142 -65.1608 -179.9767 -0.5832 0.0019 179.3955 179.9845 0.5428 0.0059 -179.4358 0.0051 179.9004 -179.5533 0.3421 -0.0103 -179.8958 179.5928 -0.2927 -0.004 179.8597 -179.4397 0.4239 -0.0115 -179.8725 179.452 -0.4089 -179.9837 0.1225 -0.0092 -179.9031 179.9863 -0.1298 0.0118 179.8957 -0.0018 179.9376 -179.8656 0.0738 0.0096 -179.9297 179.8706 -0.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11783 LenP2D= 36806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00263 0.00374 0.00544 0.00763 0.01323 0.01535 0.01553 0.01556 0.01739 0.01980 0.02002 0.02147 0.02156 0.02157 0.02157 0.02159 0.02162 0.02173 0.02186 0.02219 0.02236 0.02253 0.02290 0.02326 0.02349 0.02384 0.02784 0.04199 0.05195 0.05645 0.05665 0.05838 0.08015 0.09331 0.09487 0.11766 0.12315 0.12834 0.13854 0.15570 0.15839 0.15944 0.15992 0.15999 0.16000 0.16001 0.16003 0.16007 0.16010 0.16021 0.16039 0.16264 0.16321 0.16902 0.20185 0.21120 0.21516 0.22015 0.22025 0.22115 0.22990 0.23505 0.23785 0.24652 0.24998 0.25429 0.25526 0.26650 0.28733 0.30527 0.31456 0.32181 0.34127 0.34297 0.34306 0.34463 0.34725 0.35156 0.35163 0.35261 0.35267 0.35318 0.35325 0.35400 0.35473 0.35695 0.36687 0.42397 0.42504 0.42661 0.43573 0.43863 0.44204 0.45224 0.45742 0.45762 0.46428 0.46551 0.46576 0.47316 0.48260 0.49651 0.50430 0.50883 0.67947 0.83112 0.94861 RFO step: Lambda=-1.08656657D-08. 1 2 3 0.00272856 0.00000157 0.00000000 0.00000065 0.00000002 0.00000002 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 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 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 3.08371 3.07680 3.73987 3.50147 2.57035 1.98187 2.51318 2.62488 1.92010 1.92011 2.87759 2.80663 2.65965 2.65887 2.93694 2.08353 2.10104 2.68933 2.69464 2.65373 2.06854 2.65450 2.06813 2.08724 2.08709 2.08768 2.66921 2.07008 2.65910 2.06788 2.70206 2.70062 2.07117 2.07109 2.66986 2.07083 2.67850 2.07090 2.07062 2.14213 1.75203 1.91855 1.93202 1.89224 1.79300 1.94774 1.79578 2.08549 2.13278 2.11125 2.11084 2.06109 2.12475 2.03523 2.12214 2.06928 2.06990 2.14393 1.96088 1.92460 1.90838 1.92522 1.89715 1.84364 2.11899 2.09770 2.06650 2.06769 2.09870 2.11658 2.06740 2.09645 2.11918 1.93411 1.93467 1.93248 1.88219 1.88990 1.88877 2.10715 2.10008 2.07586 2.10724 2.06364 2.11227 2.10092 2.10219 2.08006 2.10341 2.08986 2.08991 2.10385 2.08935 2.08998 2.09988 2.08872 2.09458 2.10110 2.08920 2.09285 2.08450 2.09892 2.09976 -2.81115 -0.55399 -0.52363 1.73353 1.49343 -2.53259 -0.40545 2.72339 -2.79010 0.33874 1.44752 -1.70681 2.72056 0.62670 0.00711 3.09983 -0.00112 -3.13695 3.14018 0.00435 1.35299 -2.77479 -0.75496 -1.73729 0.41811 2.43794 -2.87347 0.27231 0.21932 -2.91808 3.12705 0.00722 -0.00123 -3.12105 -3.12817 -0.00537 0.00009 3.12290 -0.99512 1.09413 -3.09261 3.13301 -1.06092 1.03552 1.11928 -3.07465 -0.97821 -3.13715 0.01973 0.00033 -3.12598 3.13514 0.00264 -0.00239 -3.13489 0.00558 -3.13422 3.12517 -0.01463 -0.00332 3.13929 -3.12587 0.01674 0.00220 -3.13739 3.12871 -0.01088 0.00195 -3.13105 3.13419 0.00119 3.13853 -0.00485 -0.00875 3.13106 -3.13969 0.00088 0.00759 -3.13502 -0.00266 3.13613 3.13692 -0.00747 0.00060 -3.13819 3.13358 -0.00521 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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-0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00201 -0.00182 -0.00202 -0.00183 -0.00211 -0.00192 -0.00011 -0.00017 -0.00002 -0.00009 0.00000 -0.00006 -0.00025 -0.00083 -0.00012 0.00001 -0.00008 -0.00014 0.00001 -0.00005 -0.00036 -0.00028 -0.00045 -0.00050 -0.00042 -0.00059 0.00054 0.00055 0.00067 0.00069 -0.00006 -0.00010 0.00001 -0.00004 0.00004 0.00006 -0.00002 -0.00001 0.00045 0.00046 0.00043 0.00042 0.00042 0.00039 0.00048 0.00049 0.00046 0.00002 0.00010 0.00001 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00007 0.00003 0.00005 0.00005 0.00001 -0.00003 -0.00007 -0.00003 0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00007 -0.00009 -0.00005 -0.00005 -0.00001 0.00008 0.00003 0.00003 -0.00002 3.08363 3.07684 3.73950 3.50150 2.57046 1.98190 2.51316 2.62489 1.92010 1.92011 2.87763 2.80664 2.65964 2.65888 2.93686 2.08354 2.10109 2.68935 2.69462 2.65374 2.06855 2.65449 2.06813 2.08725 2.08710 2.08769 2.66920 2.07009 2.65912 2.06788 2.70206 2.70064 2.07117 2.07109 2.66987 2.07083 2.67849 2.07090 2.07062 2.14196 1.75223 1.91867 1.93214 1.89228 1.79265 1.94770 1.79629 2.08538 2.13269 2.11124 2.11084 2.06111 2.12477 2.03526 2.12210 2.06930 2.06986 2.14395 1.96102 1.92454 1.90831 1.92524 1.89720 1.84356 2.11896 2.09771 2.06651 2.06769 2.09871 2.11658 2.06739 2.09642 2.11922 1.93418 1.93470 1.93249 1.88215 1.88988 1.88873 2.10714 2.10004 2.07591 2.10724 2.06364 2.11227 2.10092 2.10218 2.08007 2.10340 2.08986 2.08992 2.10385 2.08936 2.08997 2.09987 2.08875 2.09457 2.10109 2.08923 2.09284 2.08452 2.09891 2.09975 -2.81316 -0.55581 -0.52565 1.73170 1.49133 -2.53451 -0.40556 2.72322 -2.79013 0.33866 1.44753 -1.70687 2.72031 0.62587 0.00700 3.09984 -0.00120 -3.13709 3.14019 0.00430 1.35264 -2.77507 -0.75541 -1.73779 0.41769 2.43735 -2.87293 0.27286 0.21999 -2.91740 3.12699 0.00712 -0.00122 -3.12109 -3.12813 -0.00531 0.00007 3.12289 -0.99467 1.09459 -3.09218 3.13343 -1.06050 1.03591 1.11977 -3.07416 -0.97775 -3.13713 0.01983 0.00033 -3.12589 3.13510 0.00262 -0.00241 -3.13490 0.00557 -3.13422 3.12520 -0.01459 -0.00328 3.13936 -3.12584 0.01679 0.00225 -3.13738 3.12868 -0.01095 0.00192 -3.13102 3.13415 0.00121 3.13851 -0.00489 -0.00871 3.13108 -3.13969 0.00086 0.00754 -3.13509 -0.00275 3.13609 3.13687 -0.00748 0.00068 -3.13816 3.13361 -0.00523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.008634 0.002729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.445134e-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 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 2 3 4 8 5 24 7 16 37 38 9 10 11 12 13 22 23 14 15 17 25 18 26 27 28 29 19 30 20 31 17 18 32 33 21 34 21 35 36 1.6318 1.6282 1.9791 1.8529 1.3602 1.0488 1.3299 1.389 1.0161 1.0161 1.5228 1.4852 1.4074 1.407 1.5542 1.1026 1.1118 1.4231 1.4259 1.4043 1.0946 1.4047 1.0944 1.1045 1.1044 1.1048 1.4125 1.0954 1.4071 1.0943 1.4299 1.4291 1.096 1.096 1.4128 1.0958 1.4174 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 16 16 37 5 5 9 1 1 11 7 7 7 13 13 22 7 7 14 8 8 17 8 8 18 9 9 9 27 27 28 10 10 19 10 10 20 6 6 17 11 11 16 12 12 16 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 3 4 8 4 8 8 5 24 24 7 37 38 38 9 10 10 11 12 12 13 22 23 22 23 23 14 15 15 17 25 25 18 26 26 27 28 29 28 29 29 19 30 30 20 31 31 17 18 18 16 32 32 16 33 33 21 34 34 21 35 35 20 36 36 122.735 100.3841 109.9247 110.6969 108.4173 102.7312 111.5975 102.8904 119.49 122.1993 120.9657 120.9424 118.0919 121.739 116.6102 121.5897 118.5607 118.5967 122.8383 112.3501 110.2713 109.3422 110.307 108.6988 105.6331 121.4089 120.1892 118.4015 118.47 120.2466 121.2714 118.4533 120.1178 121.4199 110.8162 110.8486 110.723 107.8418 108.2834 108.2187 120.7305 120.3259 118.9379 120.7361 118.2379 121.0239 120.3741 120.4465 119.1786 120.5165 119.7401 119.7433 120.5416 119.7112 119.7472 120.3145 119.6751 120.0103 120.3841 119.7024 119.9116 119.433 120.2592 120.3076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 24 4 4 37 37 38 38 5 5 5 10 10 10 5 5 9 9 1 1 12 12 1 1 11 11 7 7 7 22 22 22 23 23 23 7 7 15 15 7 7 14 14 8 8 25 25 8 8 26 26 10 10 30 30 10 10 31 31 6 6 18 18 6 6 17 17 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 7 7 16 16 16 16 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 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 5 24 5 24 5 24 11 12 11 12 11 12 7 7 9 10 17 18 17 18 13 22 23 13 22 23 14 15 14 15 17 25 17 25 18 26 18 26 27 28 29 27 28 29 27 28 29 19 30 19 30 20 31 20 31 16 32 16 32 16 33 16 33 21 34 21 34 21 35 21 35 11 32 11 32 12 33 12 33 20 36 20 36 19 36 19 -161.0673 -31.7415 -30.002 99.3238 85.5673 -145.1069 -23.2308 156.0389 -159.8612 19.4085 82.9371 -97.7933 155.8765 35.9075 0.4076 177.607 -0.064 -179.734 179.9193 0.2493 77.5208 -158.9837 -43.2557 -99.5395 23.9559 139.6839 -164.6378 15.6022 12.5661 -167.1939 179.1665 0.4139 -0.0703 -178.8229 -179.2312 -0.3075 0.0054 178.9291 -57.0162 62.6892 -177.1935 179.5083 -60.7863 59.331 64.1301 -176.1645 -56.0473 -179.7454 1.1306 0.0188 -179.1052 179.63 0.1511 -0.1372 -179.6161 0.3198 -179.5776 179.059 -0.8384 -0.1903 179.8682 -179.0993 0.9592 0.126 -179.7593 179.262 -0.6233 0.1116 -179.3959 179.5759 0.0684 179.8247 -0.2779 -0.5012 179.3962 -179.8913 0.0503 0.4349 -179.6236 -0.1525 179.6872 179.7324 -0.4279 0.0345 -179.8051 179.5409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2443999999998 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450282 0.000000 1.450154 2.518030 0.000000 1.706250 2.572899 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4.851155 10.496588 3.831316 8.081371 4.446054 2.464710 9.018772 7.876548 5.109079 1.412484 2.823443 9.560940 9.714334 8.666077 0.000000 6.431278 7.895541 5.838003 5.572897 4.218940 9.106312 3.818322 6.798728 5.079755 2.462582 7.947959 6.277291 5.953324 2.822334 1.407135 8.177040 8.569892 7.051506 2.444019 0.000000 7.543926 8.921631 7.074368 6.419027 5.068947 10.183501 4.337969 7.958644 5.303364 2.852828 9.019170 7.526309 6.071523 2.450658 2.450846 9.296734 9.636067 8.258260 1.412827 1.417402 0.000000 5.705505 6.277467 6.038573 3.894913 3.363866 10.127786 2.167442 6.791573 1.102558 2.734209 7.438494 7.307171 2.195546 2.681608 4.095878 8.942648 8.500144 8.385145 4.004585 5.056498 5.028170 0.000000 4.361590 4.653075 4.935968 2.646092 2.713434 9.289534 2.162507 5.638606 1.111823 3.442183 6.192685 6.409568 2.181628 4.011228 4.572031 8.021197 7.390130 7.571973 5.392736 5.816505 6.167315 1.764215 0.000000 2.437746 2.667639 3.412475 1.048761 2.086722 7.642012 2.668038 3.770172 2.654103 4.112144 4.290771 4.747735 3.213482 5.165738 4.790354 6.313769 5.586470 5.943627 6.489688 6.190366 6.931115 3.636345 2.056355 0.000000 2.925249 2.695338 4.417895 3.630046 4.716077 4.625031 5.853488 2.175117 6.234545 7.024900 1.094626 3.454732 6.043457 8.217467 7.219937 3.461158 2.183144 3.934181 9.377779 8.514425 9.517331 7.330849 5.932795 4.008019 0.000000 2.923280 4.412034 2.623073 3.914839 3.755011 4.626874 4.962114 2.173184 6.245573 5.308467 3.453692 1.094407 6.751325 6.678649 4.617183 3.461752 3.934277 2.184887 7.347836 5.541099 6.865831 7.092086 6.321877 4.826746 4.342993 0.000000 4.661616 5.033165 5.740379 2.783866 3.025897 7.897142 2.800987 5.129423 2.203507 3.971060 5.256884 5.908221 1.104521 4.453504 5.076770 6.820952 6.142405 6.706254 5.794395 6.281707 6.594125 3.113820 2.555488 2.793257 5.029087 6.167739 0.000000 5.984479 6.598483 6.762507 4.031157 3.671065 8.925172 2.845521 6.429424 2.203857 3.418370 6.727788 6.932991 1.104440 3.330040 4.704157 7.941485 7.491501 7.674948 4.554377 5.633485 5.579796 2.553630 3.106503 4.125249 6.660591 7.018072 1.785293 0.000000 6.028370 6.210039 6.958771 4.110008 4.218996 9.685234 3.511317 6.786311 2.202496 4.500748 6.946646 7.585123 1.104753 4.524145 5.845178 8.607440 7.891742 8.457170 5.852925 6.919919 6.931801 2.542673 2.501647 3.759024 6.603808 7.737937 1.790546 1.789750 0.000000 6.799852 7.721812 6.951234 5.035628 4.056800 10.281882 2.769117 7.519494 2.684089 2.190796 8.250064 7.691923 3.188575 1.095441 3.447517 9.248005 9.085620 8.582387 2.166206 3.917576 3.434722 2.108514 3.696566 5.164998 8.375181 7.380093 4.075874 2.720012 3.770234 0.000000 4.279962 5.789323 3.696690 3.712464 2.468630 7.563201 2.709458 4.733183 4.211197 2.169626 5.960792 4.334265 5.156072 3.431847 1.094276 6.463197 6.720351 5.334049 3.917590 2.182813 3.448636 4.604326 4.673478 4.431685 6.510924 3.597738 5.184413 5.179002 6.182032 4.344958 0.000000 4.979986 5.123430 6.193996 5.628522 6.393240 2.687328 7.512264 3.413182 8.072157 8.425885 2.168023 3.936311 7.639743 9.557558 8.430460 2.191063 1.096018 3.459475 10.547769 9.536930 10.546119 9.162348 8.014869 6.239179 2.516293 5.030240 6.574247 7.978202 8.278800 9.797741 7.726560 0.000000 4.980208 6.208034 5.067502 5.817166 5.716654 2.688045 6.835649 3.412730 8.079733 7.049044 3.935928 2.168039 8.212532 8.262421 6.330668 2.190386 3.459592 1.095973 8.779512 6.993484 8.216383 8.970367 8.308197 6.797298 5.030127 2.518530 7.484370 8.278385 9.212266 8.955300 5.484566 4.366896 0.000000 8.552187 9.712761 8.367703 7.033767 5.818609 11.420811 4.709130 9.096379 5.075010 3.453516 9.978045 8.921795 5.600519 2.174533 3.919267 10.522985 10.655670 9.675235 1.095837 3.439346 2.178451 4.474144 6.042945 7.335726 10.299266 8.423178 6.390631 4.944473 6.207153 2.485083 5.013390 11.448558 9.782981 0.000000 6.747030 8.284076 5.967625 6.178404 4.867163 9.062792 4.692445 6.991380 6.042373 3.452255 8.207179 6.278561 6.930324 3.918178 2.170050 8.198474 8.744510 6.970398 3.437977 1.095874 2.181538 6.080304 6.706289 6.862453 8.871818 5.439681 7.167859 6.638028 7.925852 5.013439 2.514161 9.753114 6.761256 4.346749 0.000000 8.550277 9.961582 7.997119 7.493847 6.138808 10.906969 5.433671 8.901408 6.372221 3.948545 9.978745 8.366776 7.106785 3.444105 3.443602 10.094442 10.529376 9.019461 2.181024 2.185665 1.095722 6.036736 7.239691 8.020012 10.524239 7.665276 7.646375 6.553290 7.940990 4.337407 4.356373 11.446960 8.871657 2.513076 2.516829 0.000000 6.623072 7.163153 7.467124 7.298274 7.709125 1.016075 8.801485 4.792685 9.622008 9.385123 4.055647 4.556416 9.208758 10.473505 9.109743 2.100992 2.659626 3.372291 11.217045 9.955797 10.985797 10.655117 9.765253 8.104349 4.785765 5.522064 8.217882 9.310840 9.986337 10.873361 8.406895 2.466989 3.701601 12.110685 9.968264 11.729728 0.000000 6.623598 7.498259 7.120628 7.357183 7.494047 1.016078 8.578450 4.792944 9.624407 8.920405 4.556059 4.056610 9.403142 10.023820 8.403280 2.100759 3.372212 2.660201 10.591257 9.073835 10.160509 10.589564 9.862611 8.281725 5.520676 4.788546 8.522606 9.414382 10.307124 10.579097 7.671702 3.700922 2.468191 11.512831 8.924397 10.802563 1.742734 0.000000 0.3957383 0.1439660 0.1270808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11413 LenP2D= 35152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.27D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.37534119387 -1292.26506105455 0.110280139314 -1292.79174394882 -0.526682894269 -1292.87831246542 -0.086568516593 -1293.02169035819 -0.143377892769 -1293.03778512467 -0.016094766483 -1293.04000052548 -0.002215400815 -1293.04036645935 -0.000365933862 -1293.04037728015 -0.000010820801 -1293.04037985716 -0.000002577015 -1293.04027754928 0.000102307881 -1293.04027799561 -0.000000446332 -1293.04027777496 0.000000220650 -1293.04027806359 -0.000000288632 -1293.04027807297 -0.000000009377 -1293.04027807371 -0.000000000743 -1293.04027807386 -0.000000000149 -1293.04027807389 -0.000000000032 -1293.04027807 18 1.289779993119e+03 -6.618215202965e+03 2.241970394988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 983040000 MDV= 474708458 LenX= 474708458 LenY= 474644513 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35757125e-01 -2.27860635e+00 -2.23962510e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039578888 -0.098760556 -0.060246935 0.102365625 0.129369864 -0.070604582 -0.035218473 -0.006239404 0.170094684 -0.070887606 -0.006301418 -0.024025184 0.037270126 0.013845276 0.011875472 -0.005192832 0.015465991 0.004941663 -0.016068148 0.009845880 -0.010263636 0.007119136 -0.014917249 -0.004559895 -0.008356649 -0.008473943 0.010411308 0.048214722 0.047874938 -0.012242606 0.008430892 -0.001112181 -0.015738927 -0.006069720 -0.015502983 0.010407541 0.007033809 0.005375396 -0.011007826 -0.027520284 -0.013317493 -0.017306818 -0.004061814 -0.019582076 0.031337934 0.013203333 -0.039209653 -0.013079858 0.005619244 0.014205355 -0.011465214 -0.009912555 0.000328940 0.015330076 -0.009293499 -0.004560152 -0.008603586 0.001209629 -0.005015018 0.012210779 -0.009919990 -0.010929931 0.001852478 -0.005438816 -0.000788868 0.000893385 0.005102810 0.006070441 0.002737270 0.004374657 0.005325064 0.000593261 0.001832361 0.007252011 -0.000440946 -0.002441976 0.004551360 0.004437658 0.007669483 -0.000589677 -0.003274991 -0.003069113 -0.006018209 -0.000749948 -0.001324247 0.003692484 -0.006093919 0.003687380 0.005958895 -0.005495097 0.005884381 0.005069203 -0.000407936 0.003554030 -0.001544449 -0.004674980 -0.000989125 -0.005275235 0.002298095 -0.004376567 -0.002184617 -0.004502176 -0.000583237 -0.002653116 0.006077064 -0.004596074 -0.004636584 0.001349965 0.002117257 -0.002522338 -0.002491868 0.000210739 -0.004095946 0.000428295 0.170094684 0.029359486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.12694739525 -1293.12696250343 -0.000015108179 -1293.12695625611 0.000006247311 -1293.12696267725 -0.000006421136 -1293.12696292442 -0.000000247172 -1293.12696293850 -0.000000014081 -1293.12696294370 -0.000000005197 -1293.12696294414 -0.000000000445 -1293.12696294416 -0.000000000018 -1293.12696294416 0.000000000002 -1293.12696294 10 1.287628212433e+03 -6.454161157958e+03 2.161808112387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 983040000 MDV= 474708458 LenX= 474708458 LenY= 474644513 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.283208 -18.761797 -18.759166 -14.057797 -14.036464 -14.031767 -9.977132 -9.951005 -9.947231 -9.931753 -9.930941 -9.923253 -9.922479 -9.919141 -9.915223 -9.908394 -9.907444 -9.906941 -9.905085 -9.900379 -9.894809 -7.875029 -5.895123 -5.892966 -5.891984 -0.967030 -0.926823 -0.873356 -0.865486 -0.791358 -0.784881 -0.752443 -0.704410 -0.699801 -0.695195 -0.675939 -0.671190 -0.624955 -0.592662 -0.581848 -0.561980 -0.548183 -0.543158 -0.522798 -0.499459 -0.496115 -0.481210 -0.463227 -0.443487 -0.435915 -0.417792 -0.412322 -0.410465 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15.954567 15.955597 15.956284 15.955799 15.954423 15.957734 18.406139 17.467917 17.474348 17.476611 2.486549 2.167809 2.852927 1.852168 1.632324 1.578053 1.745184 1.883362 1.618175 1.550124 1.654576 1.691629 2.361120 1.519743 1.417780 1.552570 1.842742 1.457949 1.581390 1.243678 1.389514 1.216613 1.726398 1.242986 2.023669 1.582341 1.331765 1.393903 1.092352 1.262059 1.398309 2.097332 1.530428 1.303344 1.268332 1.587438 1.118670 1.313937 1.245981 1.333618 1.076191 1.274106 1.290185 1.363499 1.333860 2.072385 1.359100 1.327496 2.065163 2.215437 2.261901 1.188632 1.953016 1.526703 1.723140 2.825856 1.828514 2.456189 1.415066 1.379197 2.426427 1.696852 2.582422 2.893320 1.419746 1.356818 1.220114 1.621972 1.402338 1.317883 1.355300 1.106821 1.369271 1.244890 1.272136 1.342647 1.248373 1.299637 1.625041 1.466020 1.275184 1.354242 1.403307 1.507790 1.143618 1.445703 1.546013 1.037123 1.187483 1.136067 1.105291 1.444041 1.179864 1.237683 1.314590 1.306281 1.350233 1.310750 1.341623 1.284554 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57.406553 57.406084 57.407286 57.393077 57.400489 57.381450 57.396719 57.396995 57.391041 57.382965 57.380236 80.087961 80.071031 80.051532 105.854635 105.853444 495.404408 1.287628212432D+03 PT11937.100S Mon Jan 8 12:52:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.174635 -0.559728 -0.531163 -0.642762 0.006361 -0.699247 0.098874 -0.146786 -0.556465 0.380603 -0.242752 -0.176363 -0.686360 -0.382876 -0.384863 0.537916 -0.399874 -0.415657 -0.269608 -0.239695 -0.240300 0.250348 0.253413 0.327445 0.271888 0.278523 0.210522 0.241310 0.235966 0.242475 0.278755 0.232850 0.234390 0.232321 0.235959 0.234878 0.306587 0.308480 0.00000 -14.03177 -9.97713 -9.95101 -9.94723 -9.93175 -9.93094 -9.92325 -9.92248 -9.91914 -9.91522 -9.90839 -9.90744 -9.90694 -9.90508 -9.90038 -9.89481 -7.87503 -5.89512 -5.89297 -5.89198 -0.96703 -0.92682 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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 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-0.01192 0.17867 0.18718 1.17443 0.81416 0.75656 0.52726 0.90656 0.84166 0.85055 0.08871 0.18140 0.09562 0.51428 0.24983 0.51192 0.28099 0.48463 0.22420 0.50798 0.21553 0.50708 0.21493 0.50887 0.24666 0.51032 0.26191 0.51062 0.26660 0.51800 0.25759 0.51133 0.21454 0.51353 0.25659 0.51345 0.25623 0.51627 0.25907 0.51603 0.25727 0.51588 0.25553 0.49399 0.19156 0.49392 0.19116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.956065 -0.548044 -0.520198 -0.486585 -0.013487 -0.686644 0.092860 -0.080892 -0.505035 0.335400 -0.211808 -0.204295 -0.673881 -0.384454 -0.350469 0.513666 -0.386408 -0.385765 -0.246243 -0.228578 -0.236908 0.235898 0.207089 0.291170 0.276497 0.277993 0.244471 0.227769 0.222784 0.224407 0.274122 0.229879 0.230319 0.224658 0.226695 0.228591 0.314446 0.314913 0.00000 2.83544093e-01 -2.21002074e+00 -1.74249296e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7207 -5.6173 -4.4290 7.1895 -103.4995 -117.2523 -133.2387 -28.8457 -8.6502 -11.6958 14.4973 0.7445 -15.2418 -28.8457 -8.6502 -11.6958 32.5757 -113.7599 -16.3982 33.4950 -143.4168 -81.3462 -7.8028 -24.6712 -10.7013 28.3424 -7260.8220 -2108.8307 -1304.9035 -81.9716 -334.2116 -163.1197 94.6336 -98.1618 98.9578 -1405.2024 -1487.0875 -582.7638 80.6118 -108.9173 73.8413 0 -1293.1269629 3.523E-9 8.676E-6 10.7784113,0.5535291,-11.3319404,-21.4460396,-6.4312365,-8.6955473 C01 [X(C15H17N3O2S1)] 0.2835441 -2.2100207 -1.742493 @ 0.000001402 0.000045494 0.000002142 -0.000008805 -0.000023414 0.000011948 0.000004272 0.000007588 -0.000000495 0.000023124 -0.000016870 0.000002118 -0.000000971 -0.000001058 -0.000006884 -0.000000910 0.000000502 0.000000277 0.000001459 -0.000006649 0.000003497 0.000016816 -0.000023060 -0.000025553 0.000001281 -0.000012607 -0.000024205 0.000008383 0.000007215 0.000001691 -0.000005671 0.000004327 0.000003842 -0.000000891 -0.000004559 0.000005936 -0.000005326 0.000005633 0.000020692 -0.000021727 -0.000006700 0.000002423 -0.000002296 -0.000002422 0.000007463 0.000006996 -0.000001109 -0.000002788 -0.000000906 -0.000002732 -0.000003038 -0.000004770 0.000005866 0.000003441 0.000003295 0.000004228 -0.000005950 0.000002872 -0.000002409 0.000001122 0.000003896 0.000003812 0.000007667 0.000001376 -0.000000316 0.000002945 -0.000003922 0.000012873 0.000005008 -0.000017970 0.000007542 -0.000010279 -0.000001030 -0.000000183 -0.000003065 0.000001131 0.000003241 -0.000000100 -0.000001298 -0.000005326 -0.000002842 -0.000003109 -0.000002048 -0.000003763 -0.000001080 -0.000001839 -0.000001036 0.000003914 0.000000073 0.000000008 0.000000899 0.000002246 0.000000195 -0.000000896 0.000000022 -0.000001603 0.000000253 0.000000320 -0.000000691 0.000000676 -0.000000944 0.000004158 0.000000400 0.000002152 0.000002511 0.000000498 0.000000905 0.000004317 -0.000001160 -0.000000181 -0.000001670 -0.000000202 0.000000390 0.000000560 286.2443999999998 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227005 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17216.inp" -scrdir="/scratch/" chk=000227005-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 000227005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000039 0.083770 0.028127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.5979038330 252 584 252 80 80 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 0 286.2443999999998 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631831 0.000000 1.628172 2.861343 0.000000 1.979052 2.782755 2.974092 0.000000 2.783589 3.963610 3.149109 1.360171 0.000000 6.043149 6.770882 6.734148 6.772821 7.067286 0.000000 4.032030 5.030715 4.287605 2.355115 1.329918 8.181755 0.000000 1.852898 2.856031 2.826734 2.994348 3.585164 4.190319 4.892276 0.000000 4.745590 5.315034 5.265122 2.859399 2.493618 9.119038 1.522758 5.764940 0.000000 5.099283 6.302383 5.007614 3.679709 2.396660 8.680602 1.485206 5.766439 2.625649 0.000000 2.812049 3.145519 4.091790 3.666144 4.504080 3.727587 5.722303 1.407426 6.353993 6.722938 0.000000 2.812221 4.104281 3.091726 3.830881 3.958205 3.728178 5.222622 1.407011 6.361746 5.759284 2.471478 0.000000 5.298153 5.729698 6.161335 3.327678 3.249268 8.836165 2.556185 5.958740 1.554159 3.554105 6.239224 6.640929 0.000000 6.449869 7.554256 6.407918 4.870777 3.693390 9.805946 2.536564 7.100025 3.038102 1.423132 7.965028 7.100642 3.752461 0.000000 5.107846 6.530451 4.662597 4.170251 2.817516 8.300309 2.523700 5.599091 3.913969 1.425941 6.731037 5.271628 4.845247 2.447259 0.000000 4.654129 5.427895 5.391871 5.454122 5.810292 1.389028 6.985268 2.801291 7.919512 7.583191 2.460850 2.460850 7.750981 8.780683 7.249541 0.000000 4.119173 4.527732 5.217466 4.878037 5.540945 2.445907 6.719280 2.416034 7.423328 7.569350 1.404294 2.840312 7.156011 8.761775 7.474333 1.429866 0.000000 4.119495 5.238189 4.478675 5.002408 5.107692 2.446131 6.299606 2.415817 7.429366 6.729442 2.839961 1.404701 7.507246 7.985234 6.195340 1.429109 2.465635 0.000000 7.544012 8.764689 7.309766 6.118449 4.851156 10.496588 3.831317 8.081372 4.446054 2.464711 9.018772 7.876547 5.109079 1.412485 2.823444 9.560941 9.714334 8.666078 0.000000 6.431277 7.895541 5.838003 5.572897 4.218940 9.106311 3.818322 6.798728 5.079755 2.462582 7.947959 6.277291 5.953324 2.822334 1.407135 8.177039 8.569892 7.051506 2.444020 0.000000 7.543926 8.921631 7.074367 6.419027 5.068947 10.183500 4.337968 7.958644 5.303363 2.852828 9.019170 7.526308 6.071522 2.450658 2.450846 9.296734 9.636066 8.258260 1.412827 1.417402 0.000000 5.705506 6.277467 6.038572 3.894913 3.363866 10.127786 2.167442 6.791573 1.102558 2.734209 7.438494 7.307170 2.195546 2.681607 4.095878 8.942648 8.500144 8.385145 4.004584 5.056498 5.028169 0.000000 4.361590 4.653075 4.935967 2.646092 2.713433 9.289534 2.162506 5.638606 1.111823 3.442183 6.192684 6.409567 2.181628 4.011227 4.572030 8.021196 7.390129 7.571974 5.392736 5.816504 6.167314 1.764216 0.000000 2.437746 2.667639 3.412475 1.048760 2.086722 7.642011 2.668038 3.770172 2.654103 4.112144 4.290770 4.747734 3.213482 5.165738 4.790354 6.313769 5.586470 5.943627 6.489688 6.190366 6.931114 3.636346 2.056355 0.000000 2.925249 2.695339 4.417895 3.630046 4.716076 4.625031 5.853488 2.175117 6.234545 7.024899 1.094626 3.454731 6.043456 8.217466 7.219936 3.461157 2.183144 3.934181 9.377779 8.514424 9.517330 7.330849 5.932795 4.008019 0.000000 2.923280 4.412034 2.623073 3.914839 3.755011 4.626874 4.962114 2.173184 6.245572 5.308467 3.453691 1.094407 6.751324 6.678648 4.617182 3.461753 3.934276 2.184887 7.347836 5.541098 6.865830 7.092086 6.321876 4.826745 4.342992 0.000000 4.661616 5.033166 5.740380 2.783867 3.025897 7.897143 2.800988 5.129424 2.203506 3.971060 5.256884 5.908221 1.104521 4.453504 5.076770 6.820953 6.142406 6.706255 5.794396 6.281708 6.594125 3.113820 2.555488 2.793257 5.029088 6.167739 0.000000 5.984479 6.598483 6.762507 4.031157 3.671065 8.925172 2.845521 6.429424 2.203857 3.418370 6.727788 6.932990 1.104441 3.330040 4.704157 7.941485 7.491501 7.674948 4.554377 5.633485 5.579795 2.553630 3.106503 4.125249 6.660591 7.018071 1.785293 0.000000 6.028370 6.210039 6.958771 4.110008 4.218996 9.685233 3.511318 6.786311 2.202495 4.500748 6.946646 7.585122 1.104753 4.524144 5.845178 8.607440 7.891742 8.457170 5.852925 6.919920 6.931800 2.542674 2.501647 3.759024 6.603807 7.737936 1.790546 1.789750 0.000000 6.799852 7.721812 6.951234 5.035628 4.056801 10.281882 2.769118 7.519494 2.684089 2.190796 8.250064 7.691922 3.188575 1.095441 3.447517 9.248005 9.085620 8.582388 2.166206 3.917577 3.434722 2.108513 3.696566 5.164999 8.375181 7.380093 4.075874 2.720012 3.770234 0.000000 4.279961 5.789323 3.696689 3.712464 2.468631 7.563201 2.709457 4.733184 4.211197 2.169626 5.960792 4.334264 5.156072 3.431847 1.094276 6.463197 6.720351 5.334050 3.917590 2.182813 3.448636 4.604325 4.673477 4.431685 6.510924 3.597737 5.184414 5.179002 6.182032 4.344958 0.000000 4.979986 5.123430 6.193997 5.628522 6.393240 2.687328 7.512264 3.413182 8.072157 8.425885 2.168023 3.936312 7.639743 9.557557 8.430460 2.191063 1.096019 3.459476 10.547770 9.536930 10.546119 9.162349 8.014869 6.239179 2.516293 5.030240 6.574248 7.978202 8.278800 9.797741 7.726561 0.000000 4.980208 6.208035 5.067502 5.817166 5.716654 2.688044 6.835649 3.412730 8.079733 7.049044 3.935928 2.168039 8.212532 8.262420 6.330668 2.190386 3.459592 1.095973 8.779512 6.993483 8.216382 8.970367 8.308197 6.797298 5.030127 2.518530 7.484371 8.278385 9.212266 8.955300 5.484566 4.366896 0.000000 8.552187 9.712761 8.367703 7.033767 5.818609 11.420811 4.709130 9.096379 5.075010 3.453515 9.978044 8.921794 5.600519 2.174533 3.919267 10.522985 10.655670 9.675235 1.095836 3.439346 2.178451 4.474143 6.042944 7.335726 10.299265 8.423178 6.390631 4.944472 6.207152 2.485083 5.013390 11.448558 9.782980 0.000000 6.747029 8.284075 5.967624 6.178404 4.867163 9.062792 4.692445 6.991380 6.042373 3.452255 8.207179 6.278561 6.930324 3.918178 2.170050 8.198474 8.744510 6.970399 3.437978 1.095874 2.181538 6.080303 6.706288 6.862452 8.871817 5.439681 7.167859 6.638028 7.925852 5.013439 2.514160 9.753114 6.761256 4.346749 0.000000 8.550277 9.961581 7.997119 7.493847 6.138808 10.906969 5.433671 8.901408 6.372221 3.948545 9.978745 8.366775 7.106784 3.444105 3.443602 10.094442 10.529375 9.019461 2.181024 2.185665 1.095722 6.036735 7.239691 8.020012 10.524238 7.665275 7.646375 6.553290 7.940990 4.337407 4.356373 11.446960 8.871657 2.513076 2.516829 0.000000 6.623072 7.163154 7.467124 7.298275 7.709125 1.016075 8.801486 4.792685 9.622008 9.385123 4.055647 4.556416 9.208758 10.473505 9.109743 2.100992 2.659626 3.372291 11.217045 9.955796 10.985797 10.655117 9.765253 8.104348 4.785765 5.522064 8.217883 9.310841 9.986338 10.873361 8.406896 2.466989 3.701600 12.110685 9.968264 11.729728 0.000000 6.623598 7.498259 7.120628 7.357183 7.494047 1.016077 8.578450 4.792944 9.624407 8.920405 4.556059 4.056611 9.403143 10.023819 8.403280 2.100759 3.372212 2.660201 10.591258 9.073834 10.160508 10.589564 9.862611 8.281725 5.520675 4.788546 8.522606 9.414382 10.307124 10.579098 7.671702 3.700922 2.468191 11.512830 8.924397 10.802562 1.742733 0.000000 C15H17N3O2S 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 0 286.2443999999998 AuxInfo=1/0/N:13,9,21,19,20,14,15,17,18,11,12,10,16,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5;s1;s7;s7;s8;s8;s9;s10;s10;s6;s11s16;s12s16;s14;s15;s19s20;s9;s9;s4;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3957383 0.1439660 0.1270808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11413 LenP2D= 35152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.27D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.42703531407 -1291.93628862191 0.490746692164 -1292.35121820123 -0.414929579322 -1291.87959570856 0.471622492676 -1292.90661014798 -1.027014439426 -1292.95413457897 -0.047524430988 -1293.11924724195 -0.165112662983 -1293.11768337065 0.001563871299 -1293.12640290607 -0.008719535413 -1293.12687072474 -0.000467818678 -1293.12692387692 -0.000053152172 -1293.12693140544 -0.000007528521 -1293.12697488324 -0.000043477805 -1293.12697470518 0.000000178063 -1293.12697509335 -0.000000388166 -1293.12697518079 -0.000000087443 -1293.12697529213 -0.000000111339 -1293.12697529468 -0.000000002552 -1293.12697529486 -0.000000000177 -1293.12697529498 -0.000000000126 -1293.12697529500 -0.000000000014 -1293.12697529 21 1.287628248169e+03 -6.454161351099e+03 2.161808223801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227747. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 9.86D+02 1.89D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.33D+02 3.10D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.24D-01 1.64D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.10D-04 2.36D-03. 87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.38D-08 2.23D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.96D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.14D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.772 -15.114 239.926 6.458 -12.847 166.992 612.407 -75.846 521.061 4.895 -44.342 366.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3231.300S Mon Jan 8 13:05:52 2018 -88.28321 -18.76179 -18.75918 -14.05778 -14.03645 -14.03177 -9.97713 -9.95101 -9.94724 -9.93175 -9.93094 -9.92325 -9.92248 -9.91914 -9.91522 -9.90839 -9.90744 -9.90694 -9.90508 -9.90038 -9.89481 -7.87503 -5.89512 -5.89297 -5.89199 -0.96703 -0.92682 -0.87336 -0.86549 -0.79136 -0.78488 -0.75244 -0.70441 -0.69980 -0.69519 -0.67594 -0.67119 -0.62496 -0.59266 -0.58185 -0.56198 -0.54818 -0.54316 -0.52280 -0.49946 -0.49612 -0.48121 -0.46323 -0.44349 -0.43592 -0.41779 -0.41232 -0.41047 -0.40512 -0.39752 -0.39129 -0.38480 -0.37701 -0.37173 -0.37029 -0.36484 -0.36310 -0.33584 -0.32940 -0.32612 -0.32494 -0.31300 -0.30552 -0.29912 -0.29860 -0.26291 -0.24863 -0.24666 -0.24379 -0.23638 -0.23268 -0.22638 -0.21961 -0.19889 -0.18855 -0.10043 -0.06681 -0.06347 -0.05496 -0.03643 -0.01338 0.00152 0.01720 0.02353 0.04315 0.05353 0.08686 0.08778 0.09193 0.09586 0.09891 0.11418 0.11693 0.12911 0.13615 0.13888 0.14177 0.14333 0.15031 0.15371 0.15885 0.16187 0.16400 0.17951 0.18307 0.19198 0.19819 0.20723 0.21532 0.21844 0.22575 0.24255 0.25336 0.26047 0.26410 0.27290 0.27639 0.27761 0.28162 0.29139 0.29894 0.31142 0.31757 0.31906 0.32353 0.33006 0.33344 0.33756 0.34439 0.35554 0.36044 0.36311 0.37073 0.37789 0.37840 0.38149 0.38539 0.39343 0.39794 0.40228 0.40544 0.40806 0.41192 0.41948 0.42218 0.42456 0.42978 0.44070 0.44337 0.44898 0.45697 0.46682 0.47827 0.49116 0.50131 0.50587 0.51026 0.52675 0.53615 0.56111 0.58218 0.59724 0.60280 0.61039 0.61170 0.61481 0.62723 0.63504 0.64575 0.65542 0.66414 0.66996 0.67869 0.70344 0.70905 0.71872 0.72699 0.74074 0.76107 0.77937 0.79458 0.80404 0.82756 0.84154 0.85978 0.88504 0.90500 0.91041 0.91608 0.93810 0.94140 0.95523 0.96342 0.98683 0.99769 1.00673 1.01738 1.03012 1.03229 1.04777 1.06025 1.06606 1.08996 1.10303 1.11355 1.13118 1.14811 1.16989 1.18251 1.19369 1.21255 1.26184 1.27908 1.32131 1.33481 1.37415 1.40552 1.44471 1.45103 1.47248 1.49402 1.56605 5.08169 5.09696 5.15443 7.40836 22.25663 22.31390 22.51020 22.51789 22.55578 22.55722 22.57581 22.61057 22.61473 22.64062 22.68357 22.68876 22.69581 22.75625 22.77982 31.40441 31.46992 31.53146 41.44032 41.44991 191.65065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.956220 -0.548018 -0.520267 -0.486634 -0.013365 -0.686697 0.092693 -0.081081 -0.505131 0.335463 -0.211867 -0.204250 -0.673830 -0.384474 -0.350426 0.513848 -0.386461 -0.385837 -0.246178 -0.228592 -0.236956 0.235937 0.207120 0.291177 0.276549 0.278002 0.244471 0.227770 0.222784 0.224462 0.274046 0.229888 0.230328 0.224620 0.226711 0.228605 0.314454 0.314915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N C C C C C C C C C C C C C C C 0.956220 -0.548018 -0.520267 -0.195457 -0.013365 -0.057328 0.092693 -0.081081 -0.062074 0.335463 0.064683 0.073752 0.021196 -0.160012 -0.076381 0.513848 -0.156573 -0.155509 -0.021557 -0.001881 -0.008351 0.00000 5.12299740e-01 1.73927773e+00 2.17129139e+00 3.39772253e+02 -1.51136227e+01 2.39925801e+02 6.45829914e+00 -1.28472183e+01 1.66992237e+02 -8.7192 -4.3028 -0.0022 -0.0014 -0.0010 5.0121 11.1893 24.4438 30.4523 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 9.6781 24.1387 30.3247 45.6195 49.8407 62.9127 84.2574 114.4697 124.2601 132.1766 160.8902 190.2544 215.4599 229.2191 247.1221 268.8198 283.0883 320.9172 325.3326 368.4442 392.9018 401.8067 403.1891 406.8775 407.8063 413.5311 428.7448 457.6410 484.6064 496.4653 522.1675 593.0443 603.9230 615.8688 622.8423 654.5188 696.1029 701.0082 720.5391 769.4842 777.1031 796.9480 809.4142 815.8995 831.7469 835.9342 850.4551 925.8719 934.3566 945.0863 954.8310 966.4251 979.8924 982.0104 987.0246 991.0822 1001.6548 1021.0412 1025.4246 1049.9819 1054.3756 1078.2914 1092.6649 1115.7285 1130.6098 1172.5600 1182.7867 1190.7882 1232.7422 1267.4449 1298.7659 1299.5615 1316.9391 1322.1265 1345.2367 1381.8461 1392.3749 1400.3082 1433.3833 1436.0468 1474.7906 1480.6541 1486.6455 1490.6398 1502.4683 1527.5816 1583.8173 1586.1808 1610.0941 1614.8165 1647.3605 2949.3799 2986.7249 3059.8919 3085.2607 3091.3626 3123.7956 3132.6353 3133.5429 3136.4993 3145.8946 3158.1405 3163.7026 3167.5646 3168.8396 3181.8109 3562.2571 3701.2856 5.9764 4.0373 4.1144 3.6797 6.5414 3.2182 4.7290 5.0545 5.9518 6.5503 7.8758 5.8741 1.1251 7.7324 3.8478 4.9288 5.1875 4.8199 4.1307 3.9120 6.9663 3.5282 2.9975 2.2070 1.3063 2.9543 1.3505 4.2270 5.4330 3.3489 2.7944 2.9079 6.5309 5.9721 6.9057 4.5867 1.8908 3.1046 2.8998 1.4572 1.8066 6.1379 4.0240 1.2622 1.8858 1.9190 1.2586 1.4517 2.6806 9.8011 1.3631 1.3753 1.4545 4.2714 4.3950 2.7904 1.3457 1.4418 2.1862 2.5592 2.5281 1.7493 2.0272 2.0965 1.1918 1.0547 1.1160 1.1183 1.3469 1.1973 1.4558 1.2931 1.3737 2.6246 2.6629 7.1195 1.2055 5.4833 2.3615 3.8309 1.0406 1.5574 1.2417 2.9558 1.2336 7.0754 6.0080 7.3866 6.0559 4.7216 1.2322 1.0704 1.0350 1.0908 1.1005 1.1000 1.0845 1.0880 1.0893 1.0893 1.0930 1.0962 1.0955 1.0963 1.0998 1.0734 1.0452 1.1040 0.0003 0.0014 0.0022 0.0045 0.0096 0.0075 0.0198 0.0390 0.0541 0.0674 0.1201 0.1253 0.0308 0.2394 0.1384 0.2099 0.2449 0.2925 0.2576 0.3129 0.6336 0.3356 0.2871 0.2153 0.1280 0.2977 0.1463 0.5216 0.7517 0.4863 0.4489 0.6026 1.4034 1.3346 1.5784 1.1577 0.5398 0.8989 0.8870 0.5084 0.6428 2.2968 1.5533 0.4951 0.7686 0.7901 0.5363 0.7332 1.3788 5.1578 0.7322 0.7568 0.8228 2.4269 2.5227 1.6149 0.7955 0.8856 1.3544 1.6624 1.6559 1.1984 1.4260 1.5376 0.8976 0.8544 0.9199 0.9343 1.2060 1.1332 1.4468 1.2867 1.4036 2.7031 2.8392 8.0098 1.3770 6.3349 2.8586 4.6547 1.3335 2.0117 1.6168 3.8696 1.6408 9.7278 8.8795 10.9496 9.2498 7.2541 1.9702 5.4860 5.4395 6.0176 6.1722 6.1938 6.2351 6.2907 6.3021 6.3140 6.3735 6.4415 6.4604 6.4808 6.5069 6.4024 7.8145 8.9110 1.8492 0.4619 1.2331 0.9344 0.5046 0.0634 0.6947 3.7473 0.6287 0.3808 6.1898 5.0089 0.4061 17.4646 10.3958 14.3250 15.4850 9.5573 6.6286 1.9576 17.2808 26.1877 10.3691 38.7461 30.0048 0.0859 333.0163 57.0890 22.5955 19.0014 33.8310 39.1171 21.9487 2.9366 0.3473 2.9439 67.7377 68.8905 0.2952 99.4973 38.0519 96.4939 34.9000 0.7867 101.3214 142.5907 3.2144 2.1742 28.1953 42.9376 0.7524 0.4490 0.6683 4.5101 0.5726 3.2730 0.8784 1.4185 8.0369 18.3580 58.1938 2.7112 1.8973 8.3155 13.8045 0.3869 53.4159 2.5041 3.0103 8.9749 4.0741 4.5921 0.7461 76.5086 36.4606 0.4145 17.3408 4.5099 6.2917 2.1329 9.0102 12.6485 7.3771 72.2499 25.6643 26.4611 0.4083 7.1512 4.7979 176.3908 283.0796 32.5650 29.5351 11.5901 37.5915 37.5921 2.6639 3.7908 14.0553 14.2312 33.4551 31.2407 2.6315 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