Gaussian 09 GINC-KIMIK2027 CBGUSER 000259007 EM64L-G09RevD.01 21-Feb-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 310.1995999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4028.inp" -scrdir="/scratch/" chk=000259007.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 000259007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 11 17 43 14 8 14 28 7 11 33 38 39 9 11 25 10 26 27 12 13 15 29 16 30 17 31 17 32 19 34 35 20 21 22 36 23 37 24 40 24 41 42 1.3769 1.4689 1.2206 1.3743 0.9883 1.2209 1.4823 1.3901 1.0198 1.4191 1.3934 1.0372 1.0306 1.0312 1.5382 1.5515 1.1269 1.5005 1.1134 1.1145 1.4013 1.4086 1.3976 1.0901 1.3901 1.0905 1.4008 1.085 1.407 1.0882 1.5008 1.1071 1.1068 1.402 1.4031 1.398 1.0887 1.3966 1.0945 1.3985 1.0886 1.3992 1.089 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 14 17 8 8 14 7 7 11 6 6 38 5 5 5 9 9 11 8 8 8 10 10 26 9 9 12 2 2 6 10 10 15 10 10 16 1 1 4 12 12 17 13 13 17 3 3 15 1 1 1 19 19 34 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 43 14 28 28 11 33 33 38 39 39 9 11 25 11 25 25 10 26 27 26 27 27 12 13 13 6 8 8 15 29 29 16 30 30 4 5 5 17 31 31 17 32 32 15 16 16 19 34 35 34 35 35 20 21 21 22 36 36 23 37 37 24 40 40 24 41 41 23 42 42 116.3795 112.1625 119.3629 117.9404 120.1463 121.7753 112.6573 123.3261 108.8006 110.3204 105.3948 110.9682 107.9285 109.8902 109.0389 109.921 109.0445 112.3213 109.9571 108.7838 111.7624 110.4136 103.1878 120.2992 119.9995 119.7004 121.0543 123.6353 115.2051 120.7359 120.1775 119.0852 120.7267 119.8227 119.4504 124.6914 109.113 126.0615 118.2966 120.5126 121.1907 118.3447 122.008 119.6474 122.7267 115.0783 122.1947 109.4902 109.1055 100.4504 112.8281 113.8723 110.3218 120.2693 119.8062 119.9244 119.898 120.2675 119.8341 119.9502 119.6771 120.3691 120.1282 119.8768 119.9948 120.0992 119.8655 120.0353 119.9978 120.0087 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 43 43 14 14 14 28 28 28 8 8 28 28 11 11 33 33 7 7 33 33 5 5 5 11 11 11 25 25 25 5 5 9 9 25 25 8 8 26 26 27 27 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 1 1 34 34 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 40 40 21 21 41 41 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 18 18 18 17 17 8 8 8 8 8 8 14 14 14 14 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 5 19 34 35 15 16 9 11 25 9 11 25 1 4 1 4 38 39 38 39 2 8 2 8 10 26 27 10 26 27 10 26 27 2 6 2 6 2 6 12 13 12 13 12 13 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 3 16 3 16 3 15 3 15 20 21 20 21 20 21 22 36 22 36 23 37 23 37 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -2.2528 -178.255 -85.9514 37.9756 153.9281 -0.4224 179.7371 152.9869 -87.5961 31.2049 -8.9414 110.4756 -130.7234 -169.5214 14.545 -7.9977 176.0687 -71.2392 43.9186 125.2478 -119.5944 6.9435 -176.6558 168.6769 -14.9224 -63.424 61.7093 174.0354 177.8263 -57.0404 55.2857 58.3399 -176.5268 -64.2007 -107.6047 76.0989 13.0277 -163.2686 133.0565 -43.2399 107.6938 -72.6445 -16.4436 163.2181 -130.6916 48.9702 179.9531 0.3906 0.2903 -179.2722 -179.9952 -0.1322 -0.3314 179.5316 -0.0415 -179.98 179.5257 -0.4127 0.121 -179.8886 -179.7425 0.2479 179.9959 -0.1748 -0.0661 179.7632 179.9766 0.1352 -0.0141 -179.8555 -96.7182 83.407 141.5669 -38.3079 14.8152 -165.0596 -179.3155 0.921 0.5591 -179.2043 179.4316 -1.2597 -0.4436 178.8651 -0.277 179.867 179.4875 -0.3685 0.0451 179.9726 -179.2587 0.6688 -0.1217 -179.9751 179.7341 -0.1193 0.2379 -179.9086 -179.6895 0.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 14115 LenP2D= 43355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.76D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00142 0.00288 0.00420 0.00561 0.00798 0.01032 0.01249 0.01510 0.01546 0.01632 0.01905 0.01916 0.02006 0.02038 0.02072 0.02078 0.02085 0.02089 0.02098 0.02100 0.02100 0.02105 0.02108 0.02109 0.02113 0.02118 0.02123 0.02143 0.02269 0.03322 0.03951 0.04110 0.04695 0.05249 0.05415 0.05501 0.06773 0.06978 0.07439 0.07585 0.09520 0.11948 0.13046 0.14073 0.15517 0.15823 0.15825 0.15963 0.15985 0.15998 0.16000 0.16000 0.16001 0.16003 0.16011 0.16062 0.16079 0.16267 0.18802 0.19112 0.21818 0.21987 0.22002 0.22016 0.22182 0.22977 0.23345 0.23569 0.23932 0.24431 0.24517 0.24595 0.25044 0.25076 0.25185 0.25883 0.27058 0.28728 0.30060 0.31135 0.32098 0.32207 0.32341 0.32789 0.32942 0.33092 0.33521 0.34350 0.34768 0.34806 0.34933 0.34959 0.34968 0.35017 0.35065 0.35429 0.37336 0.41157 0.41441 0.41584 0.41705 0.41802 0.41870 0.42656 0.42784 0.43732 0.44479 0.44911 0.45021 0.45291 0.45716 0.45844 0.46032 0.46561 0.46896 0.49334 0.49860 0.51150 0.53970 0.58683 0.80450 0.94542 RFO step: Lambda=-1.09194976D-08. 1 2 0.00135334 0.00000099 0.00000272 0.00000263 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 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 2.63836 2.84797 2.40209 2.65753 1.86952 2.40207 2.79292 2.58871 1.93066 2.69793 2.61000 1.95354 1.94728 1.94959 2.92491 2.94745 2.09279 2.87490 2.08804 2.08938 2.67610 2.68610 2.67172 2.07353 2.65870 2.07333 2.67226 2.07470 2.67413 2.06721 2.85832 2.08499 2.08096 2.67955 2.68221 2.66952 2.07321 2.66853 2.07066 2.67287 2.07059 2.67387 2.07058 2.07098 2.01977 1.93569 2.12324 2.08508 2.06787 2.11482 2.03445 2.08048 1.92341 1.90369 1.92152 1.92970 1.93943 1.87113 1.91231 1.92573 1.88473 1.98482 1.89042 1.86464 1.93935 1.93495 1.84261 2.10981 2.11522 2.05815 2.14674 2.15301 1.98328 2.11931 2.08570 2.07804 2.12090 2.08814 2.07413 2.17411 1.93274 2.17620 2.08430 2.09560 2.10328 2.08572 2.12252 2.07495 2.14814 2.03705 2.09798 1.95000 1.87789 1.79105 1.95164 1.95442 1.93131 2.10157 2.10119 2.08042 2.10382 2.08647 2.09289 2.09966 2.07802 2.10541 2.09360 2.09457 2.09500 2.09739 2.09191 2.09389 2.09148 2.09526 2.09645 -0.03577 3.12251 -1.57701 0.57154 2.60936 -0.00791 3.13902 2.76856 -1.38713 0.66865 -0.24417 1.88332 -2.34408 -3.07126 0.08704 -0.05730 3.10100 -1.62173 0.48962 1.86804 -2.30380 0.10515 -3.01767 2.88960 -0.23322 -0.94790 1.21721 -3.08844 -3.09127 -0.92616 1.05137 1.11903 -2.99904 -1.02151 -1.81399 1.30875 0.32360 -2.83684 2.42168 -0.73876 2.02091 -1.12493 -0.11749 3.01985 -2.16089 0.97646 3.14110 0.01666 0.00362 -3.12082 -3.14150 -0.00515 -0.00404 3.13231 0.00025 -3.13702 3.12477 -0.01250 0.00055 3.14050 -3.13584 0.00411 -3.13994 -0.00386 -0.00269 3.13339 3.13989 0.00347 -0.00011 -3.13653 -1.59688 1.54849 2.58023 -0.55758 0.40126 -2.73655 3.14104 0.00215 -0.00429 3.14000 -3.14110 -0.01427 0.00423 3.13106 0.00239 3.14067 3.14127 -0.00363 -0.00228 -3.14148 -3.12888 0.01511 -0.00038 3.13983 -3.13867 0.00154 0.00033 -3.13988 3.13952 -0.00068 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00043 0.00034 0.00044 0.00035 0.00044 0.00035 0.00005 -0.00010 0.00014 -0.00001 -0.00005 -0.00001 -0.00014 -0.00010 -0.00006 -0.00009 0.00009 0.00005 0.00006 0.00005 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00006 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00015 0.00002 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00001 0.00007 0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00006 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00010 -0.00001 -0.00007 0.00017 -0.00004 -0.00016 -0.00012 -0.00015 0.00001 -0.00013 0.00005 0.00004 -0.00010 -0.00007 0.00006 -0.00004 0.00009 -0.00008 0.00004 0.00002 0.00001 -0.00002 0.00003 0.00011 -0.00010 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00007 -0.00007 0.00003 0.00005 0.00003 -0.00006 0.00007 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00046 -0.00036 0.00049 0.00049 0.00046 -0.00099 -0.00089 -0.00007 -0.00002 -0.00001 -0.00059 -0.00055 -0.00053 -0.00034 -0.00024 0.00019 0.00030 -0.00305 -0.00306 -0.00167 -0.00169 0.00052 0.00073 -0.00088 -0.00068 -0.00036 -0.00037 -0.00031 -0.00031 -0.00032 -0.00026 -0.00044 -0.00045 -0.00039 0.00074 0.00053 0.00077 0.00057 0.00082 0.00062 -0.00134 -0.00120 -0.00135 -0.00120 -0.00138 -0.00123 0.00015 0.00021 0.00001 0.00007 -0.00015 -0.00020 -0.00001 -0.00006 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00005 -0.00006 0.00003 -0.00007 -0.00005 0.00005 -0.00004 0.00006 0.00127 0.00126 0.00132 0.00132 0.00123 0.00122 0.00010 0.00003 0.00011 0.00003 -0.00013 -0.00022 -0.00013 -0.00022 -0.00001 -0.00004 0.00006 0.00004 0.00006 0.00003 0.00015 0.00012 -0.00006 -0.00004 -0.00004 -0.00001 0.00004 0.00002 0.00007 0.00005 2.63833 2.84812 2.40211 2.65755 1.86952 2.40208 2.79292 2.58878 1.93065 2.69800 2.61002 1.95354 1.94727 1.94959 2.92485 2.94737 2.09278 2.87491 2.08805 2.08937 2.67607 2.68610 2.67173 2.07354 2.65870 2.07333 2.67226 2.07471 2.67413 2.06721 2.85828 2.08497 2.08095 2.67961 2.68216 2.66949 2.07322 2.66855 2.07066 2.67290 2.07059 2.67384 2.07058 2.07098 2.01967 1.93568 2.12317 2.08524 2.06783 2.11466 2.03434 2.08033 1.92343 1.90356 1.92156 1.92975 1.93934 1.87106 1.91237 1.92570 1.88483 1.98474 1.89046 1.86466 1.93936 1.93494 1.84263 2.10991 2.11512 2.05815 2.14672 2.15304 1.98326 2.11931 2.08574 2.07801 2.12091 2.08811 2.07416 2.17412 1.93277 2.17617 2.08431 2.09559 2.10328 2.08571 2.12252 2.07496 2.14812 2.03708 2.09798 1.95002 1.87782 1.79098 1.95167 1.95447 1.93134 2.10151 2.10127 2.08040 2.10382 2.08644 2.09292 2.09968 2.07803 2.10538 2.09360 2.09457 2.09501 2.09738 2.09191 2.09389 2.09148 2.09527 2.09644 -0.03623 3.12215 -1.57652 0.57203 2.60982 -0.00890 3.13812 2.76849 -1.38715 0.66865 -0.24476 1.88278 -2.34461 -3.07160 0.08680 -0.05711 3.10130 -1.62478 0.48655 1.86637 -2.30548 0.10568 -3.01694 2.88872 -0.23390 -0.94826 1.21685 -3.08874 -3.09158 -0.92648 1.05112 1.11859 -2.99949 -1.02190 -1.81325 1.30929 0.32437 -2.83627 2.42250 -0.73814 2.01957 -1.12613 -0.11884 3.01865 -2.16226 0.97522 3.14125 0.01686 0.00363 -3.12076 3.14153 -0.00536 -0.00405 3.13225 0.00028 -3.13698 3.12474 -0.01252 0.00054 3.14048 -3.13581 0.00414 -3.13990 -0.00392 -0.00266 3.13332 3.13984 0.00352 -0.00015 -3.13647 -1.59562 1.54976 2.58155 -0.55626 0.40249 -2.73533 3.14114 0.00218 -0.00419 3.14004 -3.14123 -0.01449 0.00410 3.13084 0.00238 3.14064 3.14133 -0.00359 -0.00222 -3.14145 -3.12873 0.01523 -0.00044 3.13979 -3.13870 0.00153 0.00037 -3.13986 3.13959 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006569 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.789495e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 11 17 43 14 8 14 28 7 11 33 38 39 9 11 25 10 26 27 12 13 15 29 16 30 17 31 17 32 19 34 35 20 21 22 36 23 37 24 40 24 41 42 1.3962 1.5071 1.2711 1.4063 0.9893 1.2711 1.478 1.3699 1.0217 1.4277 1.3812 1.0338 1.0305 1.0317 1.5478 1.5597 1.1075 1.5213 1.1049 1.1057 1.4161 1.4214 1.4138 1.0973 1.4069 1.0972 1.4141 1.0979 1.4151 1.0939 1.5126 1.1033 1.1012 1.418 1.4194 1.4126 1.0971 1.4121 1.0957 1.4144 1.0957 1.415 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 17 8 8 14 7 7 11 6 6 38 5 5 5 9 9 11 8 8 8 10 10 26 9 9 12 2 2 6 10 10 15 10 10 16 1 1 4 12 12 17 13 13 17 3 3 15 1 1 1 19 19 34 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 43 14 28 28 11 33 33 38 39 39 9 11 25 11 25 25 10 26 27 26 27 27 12 13 13 6 8 8 15 29 29 16 30 30 4 5 5 17 31 31 17 32 32 15 16 16 19 34 35 34 35 35 20 21 21 22 36 36 23 37 37 24 40 40 24 41 41 23 42 42 115.7241 110.9066 121.6526 119.4661 118.48 121.1703 116.5656 119.2027 110.2034 109.0736 110.0949 110.5637 111.1214 107.2081 109.5672 110.3364 107.9873 113.7217 108.313 106.8357 111.1164 110.8645 105.5736 120.8831 121.1933 117.9232 122.9989 123.3582 113.6336 121.4277 119.502 119.0631 121.5185 119.6418 118.8391 124.5676 110.7381 124.6869 119.4214 120.069 120.5092 119.5029 121.6113 118.8857 123.0793 116.7144 120.2057 111.7268 107.5953 102.6194 111.8209 111.9803 110.6558 120.411 120.3894 119.1992 120.5398 119.5459 119.914 120.3018 119.0616 120.6312 119.9546 120.0103 120.0348 120.1713 119.8577 119.9708 119.8327 120.0495 120.1177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 43 43 14 14 14 28 28 28 8 8 28 28 11 11 33 33 7 7 33 33 5 5 5 11 11 11 25 25 25 5 5 9 9 25 25 8 8 26 26 27 27 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 1 1 34 34 35 35 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 40 40 21 21 41 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 18 18 18 17 17 8 8 8 8 8 8 14 14 14 14 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 5 19 34 35 15 16 9 11 25 9 11 25 1 4 1 4 38 39 38 39 2 8 2 8 10 26 27 10 26 27 10 26 27 2 6 2 6 2 6 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-179.9016 179.8815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.367017 0.000000 6.982971 8.415156 0.000000 2.302122 4.533668 7.538970 0.000000 2.254263 3.330520 6.376014 2.328309 0.000000 4.524980 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85934 0.94778 0.87775 0.98282 1.28298 1.17837 0.16028 0.47685 0.36091 1.13242 0.85928 0.96934 0.83397 1.06504 1.24595 1.10581 0.26977 0.38265 0.36439 1.13226 0.85948 0.94642 0.88941 1.29753 1.06590 1.11003 0.50978 0.30485 0.31114 1.13239 0.85931 0.96215 0.84857 1.28084 1.08573 1.06478 0.42883 0.40144 0.23165 1.15913 0.83115 0.82079 0.72547 0.93606 1.19289 0.98544 0.10109 0.48562 0.16436 1.15923 0.83108 0.83040 0.72551 1.05894 0.90641 1.10931 0.28596 0.13837 0.35029 1.15950 0.83091 0.85937 0.78096 1.13522 0.83961 1.04074 0.40325 0.17062 0.28533 1.17435 0.81402 0.72884 0.62104 0.81354 0.89309 0.88724 0.02461 0.10290 0.12212 1.17421 0.81413 0.71685 0.72860 0.88761 0.87900 0.92860 0.17516 0.08107 0.30038 1.17432 0.81397 0.75082 0.37729 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AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.369349 0.000000 7.047348 8.575942 0.000000 2.361958 4.547725 7.744727 0.000000 2.276031 3.394700 6.372227 2.339711 0.000000 4.508479 2.331451 8.946272 2.861590 3.098244 0.000000 5.535296 2.819234 10.342360 3.958593 4.361969 1.427684 0.000000 3.678817 2.495772 6.544524 2.878469 1.477950 2.463230 3.812521 0.000000 4.706078 2.833752 5.772975 4.347301 2.487374 3.764956 4.976425 1.547798 0.000000 4.786800 4.337702 4.251805 4.828478 2.963568 5.011097 6.324847 2.569965 1.521334 0.000000 4.444786 1.271132 8.052139 3.334783 2.505674 1.381151 2.446846 1.559723 2.538791 3.922061 0.000000 5.082915 5.132556 3.752288 5.710120 3.608188 6.058477 7.311713 3.636694 2.555689 1.416131 4.897134 0.000000 5.198849 5.283671 3.696238 4.955770 3.649680 5.505106 6.890227 3.208727 2.564154 1.421422 4.652060 2.431279 0.000000 1.396158 4.306185 6.993174 1.271123 1.369886 3.250169 4.419938 2.487134 3.757330 4.102608 3.235467 4.753566 4.468307 0.000000 5.725827 6.526551 2.479554 6.557109 4.655149 7.289996 8.596309 4.836589 3.862631 2.468243 6.208020 1.413815 2.819397 5.601367 0.000000 5.826866 6.641316 2.401954 5.901510 4.683246 6.827128 8.231589 4.515484 3.863414 2.467952 6.009124 2.820562 1.406923 5.355216 2.452684 0.000000 6.065503 7.171752 1.406305 6.635685 5.106916 7.617520 8.998375 5.188883 4.368292 2.846959 6.674523 2.441876 2.437792 5.861488 1.414101 1.415087 0.000000 1.507080 6.579981 8.008390 2.789217 3.659364 5.320205 6.191679 4.939358 6.100483 6.151722 5.575454 6.488230 6.364585 2.459083 6.995326 6.877165 7.174128 0.000000 2.499361 7.579489 7.523264 3.446081 4.418625 6.253501 7.259725 5.592259 6.643666 6.402147 6.484167 6.742743 6.308372 3.274623 6.986655 6.563184 6.895464 1.512557 0.000000 3.364364 8.639363 7.384960 4.772330 5.340617 7.524485 8.559425 6.600994 7.455392 6.989201 7.611844 7.083737 6.882140 4.386181 7.084002 6.880380 6.978543 2.543574 1.417958 0.000000 3.340390 7.740876 7.601012 3.326493 4.750932 6.168992 7.209875 5.632742 6.745877 6.508369 6.540082 7.085430 6.147968 3.585720 7.320625 6.407631 6.995271 2.544508 1.419366 2.447221 0.000000 4.604148 9.697298 7.324930 5.725537 6.357813 8.537850 9.637148 7.494867 8.259644 7.612719 8.623100 7.712565 7.271242 5.457057 7.498280 7.040310 7.155199 3.843753 2.458020 1.412650 2.828306 0.000000 4.584845 8.904735 7.542005 4.588106 5.869532 7.369326 8.459563 6.656240 7.623938 7.172519 7.691902 7.713103 6.579230 4.835171 7.721375 6.577868 7.170605 3.842270 2.455866 2.823674 1.412126 2.448240 0.000000 5.106012 9.818343 7.404879 5.651157 6.588647 8.471399 9.594522 7.520744 8.337663 7.698758 8.660159 8.010216 7.130402 5.645348 7.807796 6.894657 7.250241 4.351968 2.839412 2.447755 2.450432 1.414420 1.414951 0.000000 3.933950 3.268319 6.487618 2.621703 2.092668 2.601698 4.014418 1.107459 2.193985 2.868958 2.173942 4.133239 2.988045 2.629808 5.152084 4.274671 5.203585 4.987238 5.410775 6.492483 5.177257 7.242113 6.089093 7.065853 0.000000 4.943189 2.553090 6.268319 4.894250 2.799625 4.048151 5.072770 2.165945 1.104944 2.178660 2.692777 2.655973 3.475797 4.156233 4.066996 4.644206 4.875740 6.407281 7.122268 7.875740 7.406373 8.788140 8.368842 9.014848 3.087547 0.000000 5.661764 2.855017 6.245527 4.943411 3.414372 3.899406 5.008106 2.146961 1.105651 2.176026 2.729426 3.304847 2.858050 4.579292 4.520869 4.197398 4.873147 6.992134 7.497322 8.376248 7.446539 9.120136 8.273032 9.074150 2.475152 1.760497 0.000000 2.387324 3.803780 5.953874 3.230067 1.021659 3.974713 5.153131 2.171095 2.600225 2.795161 3.188802 3.027852 3.707681 2.062798 4.044836 4.576655 4.713256 3.890361 4.639079 5.327269 5.191731 6.364675 6.250253 6.773410 2.924454 2.643518 3.672466 0.000000 5.214007 4.883108 4.643479 6.021813 3.740641 6.110709 7.240045 3.853834 2.759795 2.177118 4.868394 1.097267 3.429751 4.972144 2.170267 3.917689 3.431740 6.681099 7.137963 7.472133 7.636763 8.239249 8.387903 8.670510 4.587292 2.398093 3.556596 3.001012 0.000000 5.404904 5.162209 4.562363 4.669400 3.804777 5.085797 6.455780 3.096988 2.773888 2.183302 4.415347 3.429785 1.097160 4.465638 3.916479 2.161556 3.426460 6.454868 6.378514 7.117118 6.002288 7.477814 6.424280 7.157771 2.538870 3.838521 2.783883 4.139298 4.343174 0.000000 6.273317 7.249028 2.748881 7.381879 5.405277 8.142751 9.404115 5.724586 4.736611 3.458557 7.026959 2.181666 3.917255 6.334969 1.097885 3.450282 2.186638 7.520967 7.529724 7.461169 8.007439 7.870161 8.389189 8.325672 6.139468 4.746570 5.428707 4.655367 2.496969 5.014337 0.000000 6.441740 7.449156 2.592939 6.337909 5.458901 7.415705 8.826013 5.254098 4.751250 3.465646 6.730981 3.914322 2.188493 5.955592 3.435238 1.093920 2.166724 7.329844 6.821812 7.111410 6.475207 7.073065 6.431851 6.739857 4.815200 5.619786 4.962919 5.466625 5.011369 2.509698 4.342927 0.000000 3.918838 3.234064 8.728396 1.958589 2.899066 1.033769 2.104059 2.578986 4.072077 5.087741 2.090335 6.149889 5.401399 2.645966 7.263326 6.630337 7.466568 4.545105 5.387318 6.710075 5.211990 7.682871 6.414108 7.556791 2.443089 4.510979 4.335613 3.874624 6.320075 4.943387 8.137823 7.132949 0.000000 2.119889 6.387131 8.780041 2.401323 3.865371 4.825806 5.545680 4.954522 6.294220 6.561144 5.341188 7.076162 6.755738 2.539444 7.715625 7.416929 7.869196 1.103328 2.178487 3.411324 2.719039 4.594207 4.104188 4.871200 4.920970 6.630355 7.081197 4.322682 7.262256 6.684844 8.323699 7.835186 3.982982 0.000000 2.051604 7.099791 8.521950 3.746840 4.290982 6.023716 6.776629 5.668904 6.743085 6.791431 6.219082 6.942549 7.141349 3.256649 7.418735 7.604304 7.732531 1.101195 2.178830 2.687344 3.438613 4.084793 4.612272 4.871795 5.870009 6.899810 7.697976 4.323500 7.002161 7.340650 7.807750 8.121449 5.341050 1.813047 0.000000 3.441801 8.781702 7.610644 5.266914 5.523756 7.861733 8.843882 6.897841 7.673707 7.220240 7.858399 7.131121 7.296622 4.682416 7.128088 7.294872 7.206811 2.747008 2.179097 1.097097 3.441083 2.178299 3.920771 3.441573 6.958199 7.950134 8.667086 5.340543 7.381107 7.654475 7.365259 7.644766 7.129299 3.729889 2.462001 0.000000 3.386258 7.127373 7.968230 2.622790 4.450816 5.360170 6.348983 5.138123 6.388176 6.357971 5.888132 7.119432 6.008059 3.239882 7.526872 6.473395 7.223013 2.738899 2.173983 3.436248 1.095748 3.923964 2.184382 3.447116 4.587069 7.089277 6.986149 5.082724 7.659442 5.699367 8.308028 6.554274 4.361460 2.517546 3.764872 4.340573 0.000000 6.421958 3.186980 10.783347 4.658946 5.104368 2.028858 1.030455 4.319017 5.355382 6.735637 2.947915 7.818207 7.206197 5.222762 9.106264 8.575730 9.436779 7.069745 8.044112 9.371897 7.858957 10.381959 9.037965 10.234228 4.377026 5.519832 5.174735 5.925737 7.797739 6.659189 9.961772 9.109491 2.712542 6.397704 7.716745 9.721635 6.935759 0.000000 5.721232 2.488399 10.539873 4.517152 4.498946 2.016256 1.031679 4.028294 5.015734 6.429882 2.542105 7.273920 7.184398 4.729962 8.613891 8.531732 9.169240 6.489208 7.677579 8.905340 7.795635 10.060696 9.091525 10.145404 4.479859 4.884377 5.099242 5.133013 7.048703 6.879562 9.339863 9.224101 2.823519 5.928449 6.942575 9.071526 7.017339 1.690180 0.000000 5.420942 10.562501 7.510017 6.745107 7.186555 9.523462 10.630887 8.364129 9.019160 8.265800 9.534402 8.210242 7.939966 6.374831 7.847149 7.563012 7.510738 4.720374 3.449344 2.178185 3.924011 1.095708 3.441888 2.180042 8.167019 9.498530 9.911915 7.076068 8.713036 8.243513 8.088826 7.583297 8.699015 5.541530 4.780811 2.507800 5.019664 11.398085 11.008382 0.000000 5.392420 9.240936 7.881547 4.966960 6.406988 7.595890 8.670997 6.992029 7.963435 7.534173 7.995872 8.211004 6.783603 5.410940 8.222023 6.782852 7.536189 4.719016 3.447141 3.919376 2.176070 3.441367 1.095704 2.179828 6.277448 8.800629 8.490154 6.892922 8.961390 6.476217 8.967127 6.489795 6.627223 4.811295 5.568845 5.016473 2.515966 9.142238 9.393491 4.347706 0.000000 6.167437 10.758726 7.646644 6.632605 7.546214 9.417204 10.562025 8.404662 9.144941 8.405150 9.593390 8.700612 7.708766 6.659305 8.364877 7.319660 7.669639 5.447886 3.935330 3.441109 3.443396 2.180373 2.181583 1.095918 7.887475 9.867814 9.835855 7.719919 9.425964 7.721582 8.860539 7.022525 8.500425 5.947032 5.947728 4.347046 4.353937 11.158116 11.145374 2.511630 2.512227 0.000000 7.367844 8.985145 0.989305 8.307466 6.786890 9.498024 10.868989 7.065997 6.230885 4.727496 8.542732 3.945781 4.420190 7.447999 2.544555 3.244467 1.987298 8.351058 7.919037 7.656892 8.148254 7.629616 8.122089 7.867041 7.135610 6.577278 6.772694 6.237290 4.665233 5.371514 2.391809 3.565457 9.314231 9.192331 8.752164 7.750557 8.582766 11.359393 10.989543 7.706042 8.552550 8.117588 0.000000 0.2101891 0.1733304 0.1059540 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 13963 LenP2D= 42761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1122.47926625607 -1122.41956523635 0.059701019720 -1122.78216897430 -0.362603737953 -1122.82114440336 -0.038975429057 -1122.92239394548 -0.101249542118 -1122.92651951594 -0.004125570465 -1122.92718518730 -0.000665671355 -1122.92732043454 -0.000135247244 -1122.92733861913 -0.000018184587 -1122.92741349878 -0.000074879651 -1122.92741343326 0.000000065518 -1122.92741393528 -0.000000502023 -1122.92741403385 -0.000000098565 -1122.92741407342 -0.000000039567 -1122.92741407614 -0.000000002729 -1122.92741407623 -0.000000000089 -1122.92741407623 0.000000000004 -1122.92741408 17 1.118570616973e+03 -6.609601040796e+03 2.374550985289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.83649762e-01 -9.90375583e-01 -9.53086973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 7 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 1 1 0.007090913 -0.001349035 -0.015067945 0.053951060 0.028142508 -0.032533623 -0.005366056 -0.025736786 -0.004534239 -0.006907517 0.015152350 0.060457163 -0.001417866 -0.008068408 0.015713463 -0.018821639 -0.006961629 0.002206151 0.010706015 0.008822491 0.000236393 -0.002580289 0.006528092 0.005383538 0.012411929 0.008083236 -0.001258635 0.004037296 0.007869174 -0.000331853 -0.044430348 -0.021872856 0.039132117 -0.000834784 0.002833006 -0.004092030 0.000520137 0.003214393 0.004184334 0.026675700 -0.007695870 -0.060703204 -0.000204767 -0.000336673 0.000551456 -0.000483389 -0.001659477 0.000875415 0.000495844 0.000573202 0.003791973 -0.007674418 0.006733281 -0.006764403 -0.003623410 0.010808485 -0.003807958 -0.001787556 0.000169854 -0.005125236 0.004341160 0.006033923 0.009540266 -0.004704482 -0.007067672 -0.006677163 0.002682857 -0.002473872 0.008948169 -0.003137338 -0.009427396 0.004249258 -0.000531666 0.005339391 -0.011146135 -0.004670760 -0.001436911 0.003327782 -0.006597151 0.000727556 0.000242535 -0.003973165 -0.000576815 -0.000944387 0.001144915 0.003736987 -0.003067487 0.001282210 0.001899383 0.003717944 -0.001694218 -0.003747043 -0.007290332 -0.000240376 -0.003281225 0.001539685 0.009080616 -0.005751550 -0.005312476 0.000009950 -0.001864599 -0.000450590 -0.005200923 -0.001934697 0.005734016 -0.001226977 0.002201704 -0.004867681 -0.000856890 0.000588623 -0.000437873 0.000456855 -0.000205428 0.005806405 -0.004462545 0.000892589 -0.004726225 -0.002598718 -0.003371726 -0.002592352 0.000837432 -0.001051614 0.004342681 -0.001601350 -0.004283049 0.001785443 -0.000096291 -0.000195895 -0.000034361 0.060703204 0.012774307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.94435423689 -1122.94439996851 -0.000045731621 -1122.94439980242 0.000000166086 -1122.94440015074 -0.000000348320 -1122.94440018528 -0.000000034543 -1122.94440020492 -0.000000019636 -1122.94440020532 -0.000000000402 -1122.94440020538 -0.000000000061 -1122.94440020536 0.000000000025 -1122.94440021 9 1.117564687297e+03 -6.550076547722e+03 2.345416981581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805888 -18.797439 -18.757055 -18.736302 -14.041945 -14.040924 -14.014822 -10.054037 -9.997457 -9.973828 -9.963117 -9.960845 -9.919660 -9.918297 -9.916399 -9.915678 -9.912729 -9.912140 -9.911998 -9.911305 -9.911194 -9.909852 -9.909746 -9.907385 -1.013616 -0.974847 -0.954454 -0.931829 -0.885355 -0.866114 -0.785500 -0.781978 -0.743190 -0.721912 -0.705743 -0.686196 -0.678389 -0.670872 -0.634576 -0.600218 -0.568696 -0.561705 -0.551433 -0.542680 -0.534064 -0.529719 -0.499555 -0.494815 -0.482459 -0.464192 -0.457293 -0.451936 -0.448178 -0.428405 -0.424732 -0.418387 -0.415681 -0.401891 -0.397817 -0.392592 -0.383901 -0.380851 -0.376516 -0.368469 -0.366309 -0.356753 -0.351714 -0.342958 -0.335794 -0.329972 -0.319442 -0.315385 -0.313987 -0.313103 -0.299046 -0.298659 -0.289685 -0.257221 -0.247466 -0.242990 -0.240301 -0.235090 -0.230346 -0.227976 -0.203879 -0.199041 -0.191736 -0.052755 -0.048358 -0.041828 -0.033637 -0.031865 -0.015852 0.027479 0.050843 0.057870 0.068503 0.077340 0.085132 0.089487 0.093082 0.098418 0.102792 0.113887 0.118364 0.127015 0.133035 0.134842 0.135786 0.139987 0.145938 0.149903 0.153682 0.154835 0.157792 0.164159 0.168927 0.177588 0.180776 0.182700 0.189524 0.195728 0.206614 0.218614 0.220560 0.226281 0.230867 0.244400 0.252756 0.265408 0.271437 0.273816 0.275424 0.285483 0.290653 0.292895 0.298319 0.300723 0.314073 0.317223 0.321813 0.324833 0.333009 0.334644 0.336863 0.341328 0.350814 0.353521 0.355497 0.360550 0.365069 0.367861 0.374431 0.382176 0.382449 0.384990 0.391981 0.396483 0.401004 0.407896 0.412317 0.415242 0.416251 0.422481 0.426886 0.437618 0.439161 0.451763 0.456711 0.463413 0.468420 0.471759 0.483080 0.490037 0.490392 0.494491 0.503488 0.506427 0.517303 0.528313 0.530710 0.545646 0.565551 0.587946 0.601189 0.608222 0.613997 0.619928 0.627721 0.630498 0.643640 0.654395 0.660996 0.667549 0.685040 0.691699 0.701451 0.717401 0.721909 0.733064 0.753587 0.764736 0.780970 0.789577 0.809394 0.821245 0.839460 0.846956 0.859635 0.878154 0.890896 0.895358 0.905689 0.908579 0.910498 0.918886 0.931378 0.939202 0.944382 0.963453 0.967223 0.982669 0.988876 1.005487 1.009685 1.014543 1.024375 1.040481 1.045942 1.060623 1.105644 1.107223 1.114309 1.137153 1.167676 1.173110 1.176474 1.199076 1.217123 1.233705 1.273158 1.278456 1.321092 1.337550 1.375735 1.391192 1.446117 1.452937 1.485541 1.525065 1.674480 1.694019 1.717172 1.748947 22.288070 22.308696 22.365293 22.460710 22.517072 22.521779 22.549388 22.567700 22.590135 22.593824 22.635855 22.650091 22.668657 22.675370 22.696345 22.771168 22.772172 31.416045 31.469994 31.516041 41.513211 41.517808 41.538597 41.553806 29.116054 29.116959 29.117709 29.117889 22.046095 22.044807 22.050318 15.958975 15.956813 15.957441 15.958126 15.957978 15.955419 15.955507 15.954746 15.955126 15.954813 15.955292 15.955991 15.956093 15.955808 15.955897 15.954564 15.954785 2.401630 2.582481 2.326830 2.751058 2.278075 2.048795 1.530247 1.507471 1.850656 1.695012 1.630853 1.602154 1.607980 1.774709 1.704902 1.655800 1.492249 1.750264 1.428037 1.618068 1.635160 1.571591 1.414121 1.562042 1.524762 1.141204 1.265517 1.470300 1.433091 1.449490 1.403860 1.389135 1.489511 1.776811 1.726975 1.503256 1.201709 1.322617 1.252890 1.376576 1.576777 1.566934 1.667508 1.806405 1.660325 1.218425 1.565047 1.534392 1.621465 1.721412 1.665248 1.539723 1.517607 2.275170 2.090201 2.208835 2.006116 1.145037 1.156585 1.342612 2.158147 1.811288 1.915993 1.559069 1.355877 1.378865 1.699060 2.162869 2.349090 1.469872 2.105979 1.608875 1.406279 1.478890 1.566272 1.714027 1.302228 1.381355 1.522001 1.746679 1.725054 1.188080 1.535489 1.619845 1.226083 1.523559 1.488521 1.366623 1.433763 1.454816 1.280318 1.446844 1.678170 1.780343 1.557923 1.516371 1.645476 1.915386 1.567465 1.476755 1.118447 1.303417 1.299257 1.498814 1.429149 1.415390 1.428065 1.406961 1.328848 1.395232 1.643830 1.395018 1.390338 1.599925 1.535485 1.548950 2.038585 1.635388 1.752769 1.593196 1.848788 2.193494 1.720378 1.734542 1.994778 1.752768 1.738924 1.833846 1.695681 1.785974 2.018408 1.688544 2.025404 1.862261 1.749869 1.890690 1.902354 1.780560 1.749904 1.940077 1.929296 2.383686 2.120698 2.208741 2.191715 2.440396 2.034014 2.507049 1.939976 2.141394 2.082937 2.112700 2.141623 2.321820 2.346594 2.207713 1.992305 2.199534 2.079351 2.242156 2.240291 2.493023 2.814840 3.214482 2.356601 2.196866 2.357840 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85930 0.95053 0.89161 0.96923 1.27867 1.16751 0.17924 0.48028 0.36916 1.13252 0.85921 0.97186 0.85911 1.04777 1.23985 1.08971 0.30534 0.40104 0.36857 1.13231 0.85944 0.94884 0.89898 1.30727 1.05593 1.09028 0.52500 0.32176 0.29301 1.13247 0.85926 0.96320 0.87276 1.27832 1.08873 1.02867 0.45393 0.41342 0.25322 1.15910 0.83116 0.82133 0.71005 0.94358 1.17727 1.00508 0.08765 0.46275 0.18017 1.15924 0.83107 0.83184 0.72986 1.06459 0.89658 1.11280 0.28317 0.11776 0.35181 1.15945 0.83100 0.85335 0.77716 1.20317 0.82572 0.99447 0.49501 0.16917 0.20470 1.17435 0.81403 0.72899 0.62407 0.80439 0.89022 0.90113 0.03197 0.09010 0.13433 1.17422 0.81414 0.71813 0.71771 0.88508 0.87021 0.93553 0.16758 0.07672 0.29721 1.17437 0.81401 0.74962 0.40374 0.78794 0.89180 0.90989 0.18702 -0.15020 -0.29621 1.17456 0.81406 0.78867 0.24265 0.79945 0.88834 0.78734 0.08058 0.10428 0.10653 1.17440 0.81404 0.75152 0.55607 0.77025 0.91198 0.92587 0.25098 0.13810 0.13745 1.17439 0.81403 0.75153 0.55381 0.76586 0.91098 0.93486 0.23345 0.04831 0.17340 1.17450 0.81433 0.80092 0.13082 0.84698 0.78824 0.83774 0.04011 0.13970 0.08454 1.17433 0.81414 0.74409 0.53296 0.81103 0.90782 0.91470 0.26734 0.09535 0.12252 1.17435 0.81411 0.74974 0.54535 0.78851 0.92739 0.91169 0.24192 0.10011 0.09813 1.17448 0.81405 0.77612 0.32365 0.80392 0.76039 0.95884 0.18905 -0.00105 -0.08082 1.17441 0.81406 0.74329 0.71793 0.68652 0.94125 0.96284 0.06886 0.13992 0.23036 1.17439 0.81404 0.75851 0.36542 0.81210 0.86818 0.90890 0.13651 -0.09791 -0.20989 1.17441 0.81406 0.75506 0.54501 0.79625 0.88378 0.92519 0.19647 0.09111 0.20355 1.17441 0.81403 0.75547 0.56221 0.79590 0.89776 0.91189 0.21631 0.13658 0.10051 1.17442 0.81416 0.75596 0.52034 0.80120 0.89058 0.91238 0.21963 0.10718 0.02884 1.17442 0.81415 0.75616 0.52082 0.79221 0.88123 0.93028 0.17324 0.03234 0.15192 1.17443 0.81417 0.75721 0.53156 0.79242 0.89916 0.90632 0.19408 0.15416 0.00756 0.51205 0.20902 0.50905 0.23140 0.50905 0.24963 0.48611 0.17252 0.51599 0.24682 0.51615 0.25387 0.51332 0.26626 0.51120 0.23744 0.47012 0.15158 0.50833 0.24654 0.51492 0.26242 0.51585 0.25165 0.51177 0.21830 0.49900 0.20304 0.49422 0.19772 0.51597 0.25683 0.51577 0.25615 0.51576 0.25432 0.48483 0.16113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N N 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 H H -0.277936 -0.274980 -0.432813 -0.343979 -0.378151 -0.378714 -0.513203 -0.193581 -0.656530 0.528022 0.213541 -0.430668 -0.360630 0.342115 -0.384281 -0.351279 0.281363 -0.479443 0.469739 -0.384902 -0.365064 -0.224689 -0.226760 -0.231061 0.278934 0.259549 0.241313 0.341365 0.237188 0.229981 0.220413 0.251363 0.378302 0.245138 0.222663 0.232499 0.269931 0.297957 0.308059 0.227203 0.228075 0.229921 0.354031 0.00000 -5.21223236e-01 -9.71119437e-01 -6.63513229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3248 -2.4683 -1.6865 3.2699 -142.4042 -142.9535 -122.1148 0.5623 3.9715 8.4090 -6.5800 -7.1293 13.7093 0.5623 3.9715 8.4090 -91.2526 -32.1680 -16.6271 -33.5115 -39.4798 -1.3162 16.0124 -51.1727 -26.0891 48.9924 -7055.4614 -5215.0941 -1151.2362 -312.8571 659.2680 -165.2127 -227.5501 399.3292 -359.0105 -1957.6074 -1204.9111 -843.0603 -91.2360 186.8959 -127.4514 0 -1122.9444002 5.742E-9 8.202E-6 -4.8920638,-5.3004938,10.1925576,0.4180751,2.9526995,6.2518636 C01 [X(C17H19N3O4)] -0.5212232 -0.9711194 -0.6635132 @ 0.000004154 0.000009366 -0.000025339 -0.000002648 -0.000001459 -0.000003609 0.000010862 -0.000009878 -0.000002089 0.000000680 0.000003351 -0.000001052 0.000017637 -0.000006209 -0.000008740 0.000004377 -0.000021248 0.000015728 -0.000008177 0.000017088 0.000000761 0.000018688 0.000005823 0.000000781 -0.000005952 0.000011322 0.000011629 0.000000478 -0.000005529 -0.000015424 -0.000002433 -0.000009989 -0.000005931 -0.000006774 0.000005161 0.000010121 0.000000719 0.000000594 0.000003078 -0.000001043 -0.000004760 0.000021533 0.000002647 -0.000006156 -0.000000157 -0.000002728 -0.000001013 -0.000003664 -0.000003693 0.000013330 0.000001334 -0.000022487 -0.000007760 0.000009456 0.000011556 0.000015767 0.000027436 -0.000001739 -0.000025147 -0.000006220 -0.000009265 0.000010423 -0.000018573 0.000002662 0.000011236 -0.000009493 -0.000006522 -0.000011859 0.000001875 0.000004430 0.000004098 0.000011331 -0.000002807 -0.000005883 -0.000002317 0.000002690 -0.000001911 -0.000001482 -0.000002601 -0.000002291 0.000001409 -0.000005916 0.000001985 -0.000000583 -0.000000063 -0.000001761 -0.000002449 0.000002086 0.000000764 -0.000002050 -0.000000724 0.000001346 -0.000001443 0.000000272 0.000000475 -0.000001723 -0.000000779 0.000006868 -0.000006996 0.000006931 -0.000003095 0.000000286 -0.000002800 0.000004272 0.000002940 0.000000481 0.000004033 0.000001190 0.000002915 -0.000004446 0.000000770 0.000003588 -0.000000898 0.000000309 0.000001870 0.000001433 0.000002433 -0.000000055 0.000001191 0.000000888 0.000000554 0.000000283 -0.000000395 0.000000164 0.000000946 0.000000631 -0.000011233 0.000000136 -0.000006190 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259007 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1995999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5030.inp" -scrdir="/scratch/" chk=000259007-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 000259007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000046 0.112174 0.026403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.866798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1504909848 278 652 278 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.369349 0.000000 7.047349 8.575943 0.000000 2.361958 4.547724 7.744727 0.000000 2.276031 3.394699 6.372228 2.339711 0.000000 4.508478 2.331451 8.946272 2.861589 3.098244 0.000000 5.535296 2.819234 10.342360 3.958592 4.361969 1.427684 0.000000 3.678817 2.495772 6.544525 2.878468 1.477950 2.463230 3.812520 0.000000 4.706078 2.833751 5.772976 4.347301 2.487374 3.764955 4.976424 1.547799 0.000000 4.786800 4.337702 4.251805 4.828478 2.963568 5.011097 6.324847 2.569965 1.521334 0.000000 4.444785 1.271133 8.052140 3.334782 2.505674 1.381150 2.446845 1.559723 2.538791 3.922062 0.000000 5.082916 5.132555 3.752289 5.710120 3.608188 6.058477 7.311712 3.636694 2.555689 1.416131 4.897135 0.000000 5.198850 5.283671 3.696238 4.955770 3.649681 5.505105 6.890226 3.208727 2.564155 1.421422 4.652060 2.431279 0.000000 1.396157 4.306185 6.993175 1.271123 1.369886 3.250169 4.419938 2.487134 3.757330 4.102609 3.235467 4.753566 4.468307 0.000000 5.725827 6.526551 2.479555 6.557109 4.655150 7.289996 8.596309 4.836589 3.862631 2.468243 6.208020 1.413815 2.819397 5.601368 0.000000 5.826866 6.641316 2.401955 5.901510 4.683247 6.827128 8.231589 4.515484 3.863414 2.467952 6.009124 2.820562 1.406922 5.355217 2.452684 0.000000 6.065503 7.171752 1.406305 6.635685 5.106916 7.617519 8.998375 5.188883 4.368292 2.846958 6.674523 2.441876 2.437792 5.861488 1.414101 1.415088 0.000000 1.507080 6.579980 8.008391 2.789217 3.659364 5.320205 6.191679 4.939357 6.100483 6.151722 5.575453 6.488230 6.364584 2.459082 6.995326 6.877165 7.174127 0.000000 2.499362 7.579490 7.523265 3.446082 4.418626 6.253501 7.259726 5.592260 6.643666 6.402148 6.484168 6.742743 6.308372 3.274624 6.986655 6.563185 6.895464 1.512558 0.000000 3.364363 8.639363 7.384961 4.772330 5.340617 7.524485 8.559425 6.600994 7.455392 6.989201 7.611844 7.083736 6.882140 4.386181 7.084003 6.880380 6.978543 2.543574 1.417957 0.000000 3.340390 7.740876 7.601012 3.326494 4.750933 6.168992 7.209875 5.632742 6.745877 6.508369 6.540082 7.085430 6.147967 3.585720 7.320625 6.407631 6.995271 2.544509 1.419366 2.447221 0.000000 4.604148 9.697298 7.324930 5.725538 6.357814 8.537851 9.637148 7.494867 8.259644 7.612719 8.623101 7.712565 7.271242 5.457057 7.498280 7.040310 7.155199 3.843754 2.458020 1.412650 2.828306 0.000000 4.584845 8.904736 7.542005 4.588106 5.869532 7.369326 8.459564 6.656239 7.623939 7.172519 7.691902 7.713102 6.579230 4.835171 7.721375 6.577868 7.170605 3.842271 2.455866 2.823674 1.412126 2.448240 0.000000 5.106012 9.818342 7.404879 5.651157 6.588647 8.471399 9.594522 7.520744 8.337663 7.698758 8.660159 8.010216 7.130401 5.645348 7.807796 6.894657 7.250241 4.351969 2.839412 2.447755 2.450431 1.414420 1.414950 0.000000 3.933949 3.268319 6.487618 2.621702 2.092667 2.601698 4.014418 1.107458 2.193985 2.868958 2.173942 4.133239 2.988045 2.629808 5.152083 4.274671 5.203585 4.987238 5.410775 6.492482 5.177256 7.242113 6.089093 7.065853 0.000000 4.943189 2.553089 6.268320 4.894250 2.799624 4.048150 5.072770 2.165945 1.104944 2.178660 2.692777 2.655973 3.475797 4.156233 4.066996 4.644206 4.875740 6.407281 7.122269 7.875740 7.406373 8.788141 8.368842 9.014847 3.087547 0.000000 5.661763 2.855017 6.245527 4.943410 3.414371 3.899405 5.008105 2.146961 1.105650 2.176026 2.729426 3.304847 2.858050 4.579292 4.520869 4.197397 4.873147 6.992133 7.497322 8.376247 7.446539 9.120136 8.273032 9.074150 2.475152 1.760497 0.000000 2.387324 3.803780 5.953875 3.230067 1.021659 3.974712 5.153130 2.171095 2.600225 2.795162 3.188802 3.027852 3.707681 2.062798 4.044836 4.576655 4.713256 3.890361 4.639080 5.327269 5.191731 6.364675 6.250253 6.773410 2.924453 2.643518 3.672466 0.000000 5.214007 4.883108 4.643479 6.021813 3.740641 6.110709 7.240045 3.853835 2.759796 2.177119 4.868395 1.097267 3.429751 4.972144 2.170266 3.917689 3.431740 6.681098 7.137963 7.472133 7.636763 8.239249 8.387903 8.670510 4.587292 2.398094 3.556597 3.001012 0.000000 5.404904 5.162208 4.562363 4.669399 3.804777 5.085796 6.455779 3.096988 2.773888 2.183302 4.415347 3.429785 1.097159 4.465639 3.916479 2.161555 3.426460 6.454868 6.378515 7.117117 6.002288 7.477814 6.424280 7.157771 2.538870 3.838521 2.783883 4.139298 4.343174 0.000000 6.273317 7.249027 2.748881 7.381879 5.405277 8.142751 9.404115 5.724586 4.736611 3.458557 7.026959 2.181666 3.917255 6.334969 1.097885 3.450282 2.186638 7.520967 7.529724 7.461168 8.007438 7.870161 8.389188 8.325671 6.139467 4.746570 5.428707 4.655367 2.496969 5.014337 0.000000 6.441740 7.449156 2.592939 6.337910 5.458902 7.415705 8.826013 5.254098 4.751250 3.465646 6.730982 3.914322 2.188494 5.955593 3.435238 1.093921 2.166724 7.329845 6.821813 7.111411 6.475207 7.073066 6.431852 6.739857 4.815201 5.619787 4.962920 5.466626 5.011369 2.509698 4.342927 0.000000 3.918837 3.234064 8.728396 1.958588 2.899065 1.033768 2.104059 2.578984 4.072077 5.087741 2.090333 6.149889 5.401398 2.645966 7.263325 6.630336 7.466567 4.545105 5.387318 6.710074 5.211990 7.682871 6.414108 7.556791 2.443088 4.510978 4.335612 3.874623 6.320074 4.943387 8.137821 7.132949 0.000000 2.119888 6.387130 8.780041 2.401323 3.865370 4.825805 5.545680 4.954521 6.294220 6.561144 5.341188 7.076162 6.755737 2.539443 7.715625 7.416929 7.869196 1.103328 2.178487 3.411324 2.719039 4.594208 4.104188 4.871200 4.920969 6.630354 7.081196 4.322682 7.262256 6.684843 8.323698 7.835187 3.982982 0.000000 2.051604 7.099791 8.521950 3.746841 4.290982 6.023716 6.776630 5.668904 6.743086 6.791431 6.219082 6.942549 7.141349 3.256649 7.418736 7.604305 7.732532 1.101195 2.178830 2.687344 3.438613 4.084793 4.612272 4.871795 5.870009 6.899810 7.697976 4.323501 7.002161 7.340650 7.807750 8.121450 5.341050 1.813047 0.000000 3.441801 8.781701 7.610644 5.266915 5.523756 7.861733 8.843882 6.897841 7.673707 7.220240 7.858399 7.131121 7.296622 4.682416 7.128088 7.294872 7.206811 2.747008 2.179097 1.097098 3.441084 2.178300 3.920771 3.441573 6.958199 7.950134 8.667085 5.340543 7.381107 7.654475 7.365258 7.644766 7.129298 3.729889 2.462001 0.000000 3.386257 7.127373 7.968231 2.622791 4.450817 5.360170 6.348983 5.138123 6.388177 6.357972 5.888132 7.119432 6.008059 3.239882 7.526871 6.473395 7.223013 2.738899 2.173982 3.436247 1.095747 3.923963 2.184382 3.447116 4.587069 7.089277 6.986149 5.082724 7.659442 5.699368 8.308027 6.554274 4.361461 2.517546 3.764872 4.340572 0.000000 6.421958 3.186980 10.783346 4.658945 5.104367 2.028858 1.030454 4.319016 5.355381 6.735637 2.947914 7.818206 7.206197 5.222761 9.106263 8.575729 9.436778 7.069744 8.044112 9.371896 7.858957 10.381959 9.037965 10.234227 4.377025 5.519831 5.174733 5.925736 7.797738 6.659188 9.961771 9.109491 2.712541 6.397704 7.716745 9.721635 6.935759 0.000000 5.721231 2.488399 10.539873 4.517151 4.498945 2.016255 1.031679 4.028293 5.015734 6.429882 2.542104 7.273919 7.184398 4.729962 8.613890 8.531731 9.169239 6.489207 7.677579 8.905340 7.795635 10.060696 9.091525 10.145404 4.479858 4.884376 5.099240 5.133013 7.048703 6.879561 9.339862 9.224101 2.823519 5.928449 6.942576 9.071525 7.017340 1.690180 0.000000 5.420942 10.562502 7.510017 6.745108 7.186556 9.523462 10.630887 8.364129 9.019160 8.265800 9.534402 8.210242 7.939966 6.374831 7.847149 7.563013 7.510737 4.720375 3.449344 2.178185 3.924011 1.095709 3.441889 2.180043 8.167019 9.498530 9.911915 7.076068 8.713036 8.243513 8.088825 7.583297 8.699016 5.541531 4.780812 2.507800 5.019664 11.398085 11.008382 0.000000 5.392420 9.240936 7.881547 4.966960 6.406989 7.595890 8.670997 6.992029 7.963435 7.534173 7.995872 8.211003 6.783603 5.410940 8.222023 6.782852 7.536189 4.719017 3.447140 3.919376 2.176070 3.441366 1.095704 2.179828 6.277448 8.800629 8.490154 6.892921 8.961390 6.476217 8.967126 6.489795 6.627223 4.811295 5.568845 5.016473 2.515966 9.142238 9.393490 4.347707 0.000000 6.167437 10.758726 7.646644 6.632606 7.546215 9.417204 10.562025 8.404661 9.144941 8.405150 9.593390 8.700612 7.708766 6.659305 8.364877 7.319660 7.669639 5.447886 3.935329 3.441109 3.443396 2.180373 2.181583 1.095918 7.887475 9.867814 9.835855 7.719919 9.425964 7.721582 8.860539 7.022525 8.500425 5.947032 5.947727 4.347046 4.353936 11.158115 11.145374 2.511631 2.512227 0.000000 7.367844 8.985145 0.989305 8.307466 6.786890 9.498024 10.868988 7.065997 6.230885 4.727495 8.542732 3.945781 4.420189 7.447999 2.544555 3.244467 1.987297 8.351058 7.919037 7.656891 8.148253 7.629615 8.122088 7.867040 7.135610 6.577278 6.772694 6.237290 4.665233 5.371513 2.391809 3.565456 9.314230 9.192330 8.752164 7.750557 8.582765 11.359392 10.989542 7.706041 8.552549 8.117588 0.000000 C17H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,15,16,9,18,10,19,17,8,11,14,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:43OO1OO1NNNCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s8;s9;s2s6s8;s10;s10;s1s4s5;s12;s13;s3s15s16;s1;s18;s19;s19;s20;s21;s22s23;s8;s9;s9;s5;s12;s13;s15;s16;s6;s18;s18;s20;s21;s7;s7;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2101891 0.1733304 0.1059540 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 13963 LenP2D= 42761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1122.50576429119 -1122.35674726233 0.149017028862 -1122.77515658914 -0.418409326815 -1122.85201112273 -0.076854533588 -1122.93693514353 -0.084924020805 -1122.94271181631 -0.005776672773 -1122.94423714351 -0.001525327207 -1122.94437850199 -0.000141358476 -1122.94441663940 -0.000038137414 -1122.94432023852 0.000096400880 -1122.94431980942 0.000000429105 -1122.94432084175 -0.000001032327 -1122.94432095544 -0.000000113697 -1122.94432105460 -0.000000099162 -1122.94432105926 -0.000000004653 -1122.94432105942 -0.000000000167 -1122.94432105945 -0.000000000022 -1122.94432105944 0.000000000006 -1122.94432106 18 1.117565139007e+03 -6.550077467301e+03 2.345417516249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873800. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.47D+02 6.53D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.36D+02 2.35D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.49D-01 5.25D-02. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.68D-04 8.81D-04. 97 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.49D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.85D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.04D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.887 50.910 218.273 10.711 -15.057 191.293 373.246 104.672 365.590 42.785 -51.337 419.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4574.300S 2018-02-21T15:25:16.000+01:00 -18.80588 -18.79743 -18.75705 -18.73630 -14.04193 -14.04092 -14.01482 -10.05402 -9.99744 -9.97382 -9.96311 -9.96085 -9.91966 -9.91829 -9.91639 -9.91566 -9.91272 -9.91214 -9.91200 -9.91130 -9.91120 -9.90985 -9.90974 -9.90738 -1.01361 -0.97484 -0.95445 -0.93183 -0.88535 -0.86611 -0.78550 -0.78198 -0.74318 -0.72191 -0.70575 -0.68619 -0.67839 -0.67087 -0.63458 -0.60022 -0.56869 -0.56170 -0.55143 -0.54268 -0.53406 -0.52972 -0.49956 -0.49481 -0.48245 -0.46419 -0.45729 -0.45193 -0.44817 -0.42840 -0.42473 -0.41839 -0.41568 -0.40189 -0.39782 -0.39259 -0.38390 -0.38085 -0.37652 -0.36847 -0.36631 -0.35675 -0.35171 -0.34295 -0.33578 -0.32997 -0.31944 -0.31538 -0.31399 -0.31310 -0.29904 -0.29866 -0.28967 -0.25722 -0.24746 -0.24299 -0.24030 -0.23509 -0.23035 -0.22798 -0.20387 -0.19904 -0.19173 -0.05276 -0.04835 -0.04182 -0.03364 -0.03185 -0.01585 0.02748 0.05084 0.05787 0.06851 0.07735 0.08514 0.08950 0.09309 0.09842 0.10279 0.11389 0.11836 0.12702 0.13304 0.13484 0.13579 0.13998 0.14594 0.14989 0.15368 0.15484 0.15782 0.16416 0.16893 0.17759 0.18081 0.18271 0.18952 0.19574 0.20663 0.21861 0.22056 0.22629 0.23088 0.24447 0.25278 0.26544 0.27148 0.27385 0.27544 0.28553 0.29073 0.29296 0.29833 0.30075 0.31408 0.31725 0.32181 0.32487 0.33306 0.33462 0.33687 0.34134 0.35085 0.35351 0.35553 0.36053 0.36509 0.36785 0.37443 0.38220 0.38244 0.38497 0.39200 0.39651 0.40110 0.40790 0.41232 0.41528 0.41626 0.42249 0.42690 0.43762 0.43915 0.45178 0.45672 0.46341 0.46841 0.47176 0.48307 0.49002 0.49040 0.49450 0.50350 0.50644 0.51731 0.52832 0.53071 0.54568 0.56557 0.58794 0.60118 0.60821 0.61401 0.61990 0.62773 0.63048 0.64362 0.65436 0.66091 0.66756 0.68508 0.69169 0.70147 0.71742 0.72193 0.73307 0.75359 0.76475 0.78098 0.78958 0.80941 0.82122 0.83947 0.84697 0.85964 0.87816 0.89090 0.89536 0.90569 0.90858 0.91049 0.91888 0.93138 0.93919 0.94438 0.96348 0.96725 0.98268 0.98887 1.00550 1.00969 1.01456 1.02438 1.04048 1.04591 1.06063 1.10567 1.10725 1.11432 1.13718 1.16768 1.17310 1.17650 1.19909 1.21711 1.23369 1.27315 1.27845 1.32110 1.33755 1.37574 1.39119 1.44613 1.45294 1.48552 1.52512 1.67450 1.69405 1.71719 1.74897 22.28807 22.30870 22.36530 22.46072 22.51707 22.52179 22.54939 22.56771 22.59014 22.59383 22.63586 22.65009 22.66866 22.67537 22.69635 22.77117 22.77218 31.41605 31.47000 31.51605 41.51322 41.51782 41.53860 41.55381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N N 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 H H -0.277997 -0.275040 -0.432793 -0.344115 -0.378278 -0.378834 -0.513203 -0.193626 -0.656636 0.528199 0.213829 -0.430763 -0.360710 0.342524 -0.384196 -0.351292 0.281224 -0.479441 0.469577 -0.384872 -0.364961 -0.224677 -0.226789 -0.231096 0.278916 0.259570 0.241330 0.341354 0.237209 0.229992 0.220420 0.251379 0.378310 0.245120 0.222681 0.232513 0.269870 0.297953 0.308064 0.227202 0.228110 0.229941 0.354031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C C C C C C C C C C C C -0.277997 -0.275040 -0.078762 -0.344115 -0.036924 -0.000524 0.092814 0.085291 -0.155736 0.528199 0.213829 -0.193554 -0.130717 0.342524 -0.163776 -0.099913 0.281224 -0.011640 0.469577 -0.152359 -0.095091 0.002525 0.001321 -0.001155 0.00000 8.42419704e-01 8.41055339e-01 -4.88248294e-01 2.24886760e+02 5.09100562e+01 2.18272577e+02 1.07105308e+01 -1.50573221e+01 1.91292564e+02 -8.4600 -5.2753 -2.5590 -0.0010 -0.0007 -0.0005 10.1384 13.3708 17.3630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1723 13.2618 17.2684 26.2588 37.1065 46.5771 55.7469 66.9860 76.6920 114.0545 123.9754 140.0395 151.7697 177.1632 199.2169 221.6750 260.7500 280.0069 298.0841 310.9230 323.5967 346.9144 362.6178 369.2235 401.2245 403.4974 409.5757 445.3240 481.8086 488.0466 509.8473 524.5242 539.0381 593.6247 617.1615 636.1881 655.9441 659.4293 697.1634 704.5689 713.3737 746.6703 757.9819 774.6894 789.5219 801.1024 810.6343 816.0753 825.1808 848.7359 856.6239 859.0055 870.4123 931.0945 934.9484 946.7942 960.2437 966.5887 981.1752 989.6485 996.9777 1000.3801 1003.7296 1027.0887 1033.7442 1091.3062 1099.8885 1117.4378 1128.1017 1142.4213 1173.5926 1179.3924 1181.3990 1189.4216 1216.1407 1223.2280 1228.1447 1241.1127 1249.8355 1251.5795 1279.8108 1291.2821 1312.2025 1330.5155 1335.3685 1344.7110 1352.7190 1386.1030 1391.6079 1426.7925 1442.5953 1457.0356 1461.7241 1476.0947 1484.8008 1492.5949 1507.1996 1594.5667 1596.7899 1603.9736 1614.8858 1626.6682 1628.2645 1677.2690 3000.3551 3009.1255 3038.7881 3065.2532 3109.4284 3112.9729 3120.1305 3122.3568 3128.4005 3132.9862 3140.5707 3151.5437 3165.3304 3170.5673 3353.7114 3384.3232 3500.0337 3553.5243 3582.1411 4.0139 6.3470 3.9925 5.0159 4.7952 5.8531 8.2891 5.3359 1.4163 5.0739 4.5352 5.0681 5.7894 5.7816 3.4594 5.7302 6.2116 6.8747 2.8893 4.7030 4.3830 4.2737 1.1363 2.4173 3.1890 2.8059 2.9156 3.7723 4.1825 4.3009 4.5796 1.2751 2.8666 4.2864 6.2792 6.7766 5.0772 5.2599 6.6723 1.9513 3.4475 4.8674 2.2258 2.7649 1.6090 1.4382 1.8307 3.5224 1.8233 2.5099 1.7817 2.4088 2.1748 1.4167 1.4786 3.4957 1.4003 1.9680 1.4307 4.9221 4.1864 1.3484 2.8791 2.2168 2.4857 1.5191 1.6354 2.9537 2.2875 1.3670 1.0543 1.2866 1.3808 1.1268 2.2505 2.9243 2.2331 1.1717 2.6728 1.8828 1.3848 1.3799 1.3475 1.2566 1.2249 1.5364 1.2589 8.0148 5.6192 2.8494 2.1787 1.2414 1.1279 1.6779 2.2889 1.5817 2.7829 6.1553 6.4595 8.2285 6.0776 5.1913 6.4762 1.1005 1.0836 1.0620 1.0585 1.1005 1.0871 1.1075 1.0868 1.0900 1.0873 1.0966 1.0921 1.0964 1.1016 1.0951 1.0812 1.0458 1.0982 1.0777 1.0660 0.0002 0.0007 0.0007 0.0020 0.0039 0.0075 0.0152 0.0141 0.0049 0.0389 0.0411 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