Gaussian 09 GINC-KIMIK2026 CBGUSER 000266243 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2327999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27130.inp" -scrdir="/scratch/" chk=000266243.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 000266243 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 5 9 29 6 10 30 4 9 10 17 18 8 9 11 10 12 13 25 14 26 14 27 28 17 19 21 18 20 22 31 32 33 34 35 36 37 38 23 39 24 40 41 42 43 44 45 46 1.3662 1.4112 1.0269 1.3808 1.4383 1.0401 1.3125 1.3616 1.3549 1.3072 1.3038 1.4202 1.4604 1.4243 1.4487 1.425 1.3761 1.0899 1.3758 1.095 1.4201 1.09 1.0901 1.4834 1.4927 1.3467 1.4867 1.4931 1.344 1.0993 1.0999 1.0971 1.1017 1.1021 1.0984 1.1019 1.0991 1.4894 1.091 1.4893 1.0921 1.0992 1.0992 1.1007 1.0994 1.0996 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 9 6 6 10 4 3 1 2 8 8 9 7 7 10 1 1 3 2 2 4 7 7 13 8 8 14 11 11 14 12 12 13 17 17 19 18 18 20 5 5 15 6 6 16 15 15 15 33 33 34 16 16 16 36 36 37 15 15 23 16 16 24 21 21 21 41 41 42 22 22 22 44 44 45 1 1 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 29 29 10 30 30 9 10 17 18 9 11 11 10 12 12 3 7 7 4 8 8 13 25 25 14 26 26 14 27 27 13 28 28 19 21 21 20 22 22 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.958 122.4981 117.5428 114.4126 118.1224 112.2476 120.7848 122.5626 118.4079 118.9714 117.3359 119.0937 123.5694 116.5774 119.2655 124.1497 120.5283 118.2218 121.2494 114.6071 123.6912 121.4687 120.5725 119.4745 119.9531 120.4183 118.9889 120.5927 120.2688 120.7233 119.0077 120.3722 120.5956 119.0322 117.0708 118.4715 124.4577 116.0592 118.7944 125.1428 118.8129 125.8657 115.3214 118.7489 126.2668 114.9828 112.8571 111.0102 110.9781 107.9928 107.9769 105.7056 112.5498 110.7256 111.1313 107.6663 107.6988 106.819 125.0472 121.0909 113.8619 125.147 120.8216 114.0299 110.9313 110.9546 112.8116 107.5221 107.178 107.1904 110.9272 110.8798 112.9355 107.4046 107.2381 107.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 29 5 5 29 29 10 30 6 6 30 30 9 4 4 3 3 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 25 25 8 8 26 26 11 11 27 27 19 19 21 21 17 17 17 21 21 21 17 17 19 19 20 20 22 22 18 18 18 22 22 22 18 18 20 20 15 15 15 39 39 39 16 16 16 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 5 5 9 9 9 9 6 6 10 10 10 10 4 9 9 10 10 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 17 3 7 3 7 18 18 4 8 4 8 10 1 7 2 8 15 31 16 32 10 12 10 12 1 3 1 3 13 25 13 25 2 4 2 4 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 5 31 5 31 33 34 35 33 34 35 23 39 23 39 6 32 6 32 36 37 38 36 37 38 24 40 24 40 41 42 43 41 42 43 44 45 46 44 45 46 179.4858 -0.1162 -1.5955 178.6714 178.0259 -1.7072 -161.7872 -26.2241 133.2018 -52.2826 -4.952 169.5635 1.6714 178.693 -1.5821 174.012 -0.6382 179.8453 -0.109 -174.2683 5.2464 0.496 -178.5553 -179.8524 1.0964 -179.7967 0.4722 0.5687 -179.1624 -0.5385 179.4581 179.0901 -0.9133 -174.6079 -0.4553 4.392 178.5446 -0.8968 179.1775 -179.8715 0.2028 -0.2407 179.9148 179.7627 -0.0818 0.1199 -179.9338 -179.9556 -0.0093 0.4572 -179.49 -179.6958 0.3571 2.1577 -177.8832 -177.8617 2.0974 179.8908 58.492 -58.7544 -0.0885 -121.4872 121.2664 179.9916 0.0401 -0.0294 -179.9809 -43.9132 136.5185 136.7405 -42.8278 179.7384 59.1781 -59.3712 -0.9621 -121.5224 119.9283 179.4961 -0.9745 0.2142 179.7436 -119.8731 120.6779 0.3861 60.0815 -59.3676 -179.6593 -120.8474 119.9025 -0.4282 59.5952 -59.655 -179.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13245 LenP2D= 40538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.45D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00093 0.00484 0.00614 0.00892 0.00905 0.00952 0.00996 0.01094 0.01354 0.01479 0.01481 0.01555 0.01616 0.01625 0.01628 0.01679 0.01684 0.01699 0.01743 0.01762 0.01942 0.01990 0.01994 0.02083 0.02114 0.02134 0.02188 0.02256 0.02499 0.02505 0.02824 0.02849 0.03175 0.04109 0.07014 0.07052 0.07066 0.07106 0.07390 0.07404 0.07442 0.07507 0.15321 0.15940 0.15970 0.15981 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16009 0.16015 0.16026 0.16040 0.16102 0.16181 0.16244 0.16733 0.21818 0.21970 0.22010 0.22067 0.22215 0.22501 0.22681 0.22913 0.24357 0.24594 0.24733 0.24995 0.25011 0.25058 0.25100 0.25169 0.25594 0.28113 0.29967 0.32541 0.33182 0.33253 0.33433 0.33453 0.33491 0.33502 0.33628 0.33688 0.33721 0.33730 0.33734 0.33750 0.33779 0.33812 0.33833 0.33894 0.33952 0.34095 0.34337 0.34636 0.34706 0.34791 0.34810 0.34854 0.35598 0.35849 0.37585 0.38745 0.39784 0.40422 0.41528 0.42085 0.43017 0.43810 0.44370 0.46812 0.47915 0.49492 0.50686 0.51808 0.52725 0.54571 0.56049 0.59895 0.63746 0.66750 0.67832 RFO step: Lambda=-4.20636715D-08. 1 2 3 0.00257019 0.00000445 0.00000000 0.00000147 0.00000046 0.00000046 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 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.60469 2.64732 1.94442 2.59398 2.64393 1.95443 2.60313 2.56927 2.57658 2.49788 2.50410 2.73216 2.75229 2.70136 2.74150 2.70240 2.64548 2.07131 2.64569 2.06264 2.68959 2.07012 2.06988 2.76979 2.86424 2.60058 2.76481 2.86624 2.60208 2.10193 2.09514 2.08126 2.08806 2.08740 2.08075 2.08958 2.08951 2.84921 2.08375 2.84888 2.08298 2.09460 2.09473 2.08254 2.09441 2.09457 2.08274 2.12693 2.09119 2.06329 2.19429 2.12392 1.96497 2.07613 2.11842 2.03966 2.04554 2.04946 2.07147 2.16222 2.01925 2.08313 2.18070 2.05383 2.07623 2.15310 1.92735 2.20672 2.14910 2.11151 2.10787 2.06365 2.10302 2.05918 2.12097 2.09632 2.09259 2.09426 2.10064 2.09173 2.09079 2.03938 2.05568 2.18813 2.04645 2.05686 2.17987 2.10454 2.13553 2.04311 2.11419 2.12067 2.04833 1.96224 1.92586 1.92493 1.90015 1.90198 1.84473 1.96108 1.92656 1.92693 1.89288 1.89288 1.86023 2.23401 2.04405 2.00512 2.23707 2.04192 2.00420 1.93332 1.93316 1.97135 1.85655 1.88260 1.88216 1.93201 1.93224 1.97502 1.85569 1.88211 1.88185 -3.07458 0.00199 0.12460 -3.02501 -2.95297 0.18060 -3.13918 -0.00294 3.13383 -0.01452 -0.00283 3.13200 -0.02856 3.12585 -0.00734 -3.11356 0.03452 -3.13093 0.01186 3.13925 -0.00153 -0.02951 3.12664 3.10389 -0.02315 -3.09652 0.03657 0.05373 -3.09636 0.02215 -3.10024 -3.12821 0.03259 -3.13778 -0.00375 -0.01166 3.12237 0.00749 -3.13683 -3.11810 0.02076 -0.00514 -3.13996 3.11773 -0.01709 0.00983 -3.14064 -3.12893 0.00379 -0.01119 3.13927 3.12362 -0.00910 -0.00558 3.13488 3.13742 -0.00531 -3.11255 1.04570 -0.98593 0.02752 -2.09742 2.15414 3.14050 -0.00128 0.00044 -3.14133 0.00014 3.14096 -3.14063 0.00019 -3.13940 1.02846 -1.02382 0.00131 -2.11402 2.11689 3.14073 -0.00142 0.00003 3.14106 -2.11828 2.10911 -0.00425 1.02349 -1.03230 3.13752 -2.12250 2.10736 -0.00749 1.01964 -1.03368 3.13466 -0.00003 0.00001 0.00000 -0.00007 0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 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0.00058 0.00078 -0.00025 -0.00042 -0.00004 -0.00003 -0.00003 0.00028 -0.00030 0.00001 0.00044 0.00088 0.00072 0.00116 0.00000 0.00003 -0.00028 -0.00026 -0.00054 -0.00077 -0.00087 -0.00110 -0.00001 0.00002 0.00033 0.00036 -0.00001 0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00007 0.00001 0.00017 -0.00006 0.00010 0.00061 0.00062 0.00059 0.00069 0.00070 0.00067 0.00007 0.00008 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00004 0.00016 0.00009 0.00006 0.00019 0.00012 -0.00013 -0.00005 -0.00016 -0.00008 0.00066 0.00059 0.00065 0.00065 0.00058 0.00064 0.00043 0.00040 0.00037 0.00035 0.00033 0.00029 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 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0.00006 0.00009 0.00024 0.00027 -0.00004 0.00002 -0.00025 -0.00019 0.00007 0.00000 0.00003 -0.00003 -0.00008 -0.00002 -0.00014 -0.00007 0.00004 -0.00012 0.00002 -0.00014 0.00137 0.00138 0.00141 0.00138 0.00140 0.00143 -0.00002 0.00001 -0.00004 -0.00001 -0.00010 -0.00013 -0.00006 -0.00009 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00007 0.00077 0.00079 0.00078 0.00074 0.00076 0.00076 0.00022 0.00023 0.00022 0.00019 0.00021 0.00020 -0.00005 0.00004 -0.00003 -0.00015 0.00002 0.00001 0.00002 -0.00018 -0.00012 -0.00008 -0.00001 -0.00007 0.00014 0.00003 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00006 0.00003 0.00001 0.00002 0.00015 0.00000 0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00014 -0.00010 -0.00004 0.00007 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00006 0.00005 0.00000 -0.00005 -0.00008 0.00014 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00001 -0.00003 0.00005 0.00002 -0.00009 0.00003 0.00001 -0.00003 0.00007 -0.00004 0.00002 0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00001 -0.00005 -0.00003 -0.00048 -0.00038 -0.00088 -0.00081 -0.00099 -0.00092 0.00031 -0.00022 -0.00057 -0.00100 -0.00008 -0.00051 -0.00018 -0.00097 -0.00104 0.00073 0.00115 -0.00018 -0.00017 -0.00012 -0.00009 -0.00031 0.00016 -0.00064 -0.00016 0.00120 0.00127 0.00154 0.00161 0.00016 0.00041 -0.00018 0.00006 -0.00036 -0.00084 -0.00087 -0.00135 0.00005 0.00012 0.00057 0.00063 -0.00005 0.00007 -0.00028 -0.00016 0.00007 0.00002 0.00000 -0.00004 -0.00007 -0.00003 -0.00019 -0.00015 0.00006 0.00005 -0.00004 -0.00004 0.00197 0.00200 0.00200 0.00208 0.00210 0.00210 0.00005 0.00008 -0.00005 -0.00002 -0.00007 -0.00011 -0.00005 -0.00009 0.00007 0.00016 0.00010 0.00005 0.00014 0.00008 -0.00013 -0.00003 -0.00012 -0.00001 0.00143 0.00138 0.00143 0.00139 0.00135 0.00139 0.00064 0.00063 0.00059 0.00054 0.00053 0.00049 2.60464 2.64736 1.94439 2.59383 2.64395 1.95444 2.60315 2.56909 2.57646 2.49779 2.50410 2.73209 2.75243 2.70139 2.74161 2.70240 2.64548 2.07131 2.64569 2.06263 2.68959 2.07012 2.06988 2.76986 2.86420 2.60055 2.76479 2.86622 2.60208 2.10192 2.09514 2.08128 2.08808 2.08738 2.08076 2.08960 2.08949 2.84925 2.08375 2.84886 2.08299 2.09462 2.09472 2.08255 2.09444 2.09458 2.08275 2.12692 2.09125 2.06325 2.19429 2.12397 1.96491 2.07616 2.11843 2.03968 2.04569 2.04946 2.07151 2.16219 2.01921 2.08312 2.18075 2.05397 2.07613 2.15306 1.92742 2.20667 2.14908 2.11149 2.10786 2.06368 2.10302 2.05917 2.12099 2.09629 2.09264 2.09424 2.10066 2.09171 2.09078 2.03935 2.05565 2.18819 2.04650 2.05686 2.17983 2.10446 2.13568 2.04305 2.11422 2.12067 2.04830 1.96227 1.92590 1.92492 1.90010 1.90199 1.84472 1.96106 1.92662 1.92695 1.89280 1.89291 1.86025 2.23398 2.04412 2.00508 2.23708 2.04194 2.00416 1.93336 1.93313 1.97135 1.85658 1.88258 1.88215 1.93199 1.93230 1.97506 1.85567 1.88205 1.88182 -3.07506 0.00161 0.12372 -3.02583 -2.95396 0.17969 -3.13887 -0.00316 3.13326 -0.01552 -0.00292 3.13149 -0.02874 3.12488 -0.00838 -3.11283 0.03567 -3.13111 0.01168 3.13913 -0.00162 -0.02982 3.12679 3.10325 -0.02332 -3.09532 0.03784 0.05527 -3.09475 0.02231 -3.09983 -3.12839 0.03265 -3.13815 -0.00460 -0.01253 3.12102 0.00754 -3.13672 -3.11753 0.02139 -0.00518 -3.13988 3.11744 -0.01726 0.00990 -3.14061 -3.12892 0.00375 -0.01126 3.13925 3.12343 -0.00925 -0.00552 3.13493 3.13738 -0.00535 -3.11058 1.04769 -0.98394 0.02960 -2.09532 2.15624 3.14055 -0.00119 0.00039 -3.14135 0.00007 3.14086 -3.14068 0.00010 -3.13933 1.02862 -1.02371 0.00136 -2.11388 2.11698 3.14060 -0.00146 -0.00009 3.14104 -2.11686 2.11049 -0.00282 1.02488 -1.03095 3.13892 -2.12186 2.10799 -0.00690 1.02019 -1.03315 3.13515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.009316 0.002570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371224e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 5 9 29 6 10 30 4 9 10 17 18 8 9 11 10 12 13 25 14 26 14 27 28 17 19 21 18 20 22 31 32 33 34 35 36 37 38 23 39 24 40 41 42 43 44 45 46 1.3783 1.4009 1.0289 1.3727 1.3991 1.0342 1.3775 1.3596 1.3635 1.3218 1.3251 1.4458 1.4564 1.4295 1.4507 1.43 1.3999 1.0961 1.4 1.0915 1.4233 1.0955 1.0953 1.4657 1.5157 1.3762 1.4631 1.5167 1.377 1.1123 1.1087 1.1014 1.105 1.1046 1.1011 1.1058 1.1057 1.5077 1.1027 1.5076 1.1023 1.1084 1.1085 1.102 1.1083 1.1084 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 9 6 6 10 4 3 1 2 8 8 9 7 7 10 1 1 3 2 2 4 7 7 13 8 8 14 11 11 14 12 12 13 17 17 19 18 18 20 5 5 15 6 6 16 15 15 15 33 33 34 16 16 16 36 36 37 15 15 23 16 16 24 21 21 21 41 41 42 22 22 22 44 44 45 1 1 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 29 29 10 30 30 9 10 17 18 9 11 11 10 12 12 3 7 7 4 8 8 13 25 25 14 26 26 14 27 27 13 28 28 19 21 21 20 22 22 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 121.8642 119.8165 118.218 125.7234 121.6916 112.5843 118.9532 121.3768 116.8637 117.2009 117.4252 118.6867 123.8863 115.6943 119.3547 124.9452 117.6756 118.9591 123.3635 110.4288 126.436 123.1341 120.9807 120.7722 118.2383 120.4944 117.9825 121.5229 120.1101 119.8967 119.9921 120.3577 119.8472 119.7932 116.8479 117.7816 125.3704 117.253 117.8494 124.8975 120.5814 122.3571 117.0615 121.1341 121.5054 117.3605 112.4281 110.3438 110.2905 108.8706 108.9752 105.6955 112.3618 110.384 110.4049 108.4543 108.454 106.5835 127.9995 117.1155 114.8851 128.1745 116.9931 114.8323 110.7709 110.7621 112.9503 106.3726 107.865 107.84 110.6961 110.709 113.1602 106.3231 107.8368 107.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 29 5 5 29 29 10 30 6 6 30 30 9 4 4 3 3 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 25 25 8 8 26 26 11 11 27 27 19 19 21 21 17 17 17 21 21 21 17 17 19 19 20 20 22 22 18 18 18 22 22 22 18 18 20 20 15 15 15 39 39 39 16 16 16 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 5 5 9 9 9 9 6 6 10 10 10 10 4 9 9 10 10 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 17 17 3 7 3 7 18 18 4 8 4 8 10 1 7 2 8 15 31 16 32 10 12 10 12 1 3 1 3 13 25 13 25 2 4 2 4 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 5 31 5 31 33 34 35 33 34 35 23 39 23 39 6 32 6 32 36 37 38 36 37 38 24 40 24 40 41 42 43 41 42 43 44 45 46 44 45 -176.1606 0.1139 7.139 -173.3204 -169.1928 10.3478 -179.8617 -0.1685 179.555 -0.8322 -0.1624 179.4505 -1.6366 179.098 -0.4207 -178.3941 1.9779 -179.389 0.6793 179.866 -0.0879 -1.6907 179.1431 177.8396 -1.3266 -177.4176 2.0953 3.0787 -177.4084 1.2689 -177.6308 -179.2332 1.867 -179.7817 -0.2149 -0.6682 178.8985 0.4294 -179.7273 -178.654 1.1892 -0.2944 -179.9063 178.6325 -0.9793 0.5633 -179.9452 -179.2743 0.2172 -0.6411 179.8671 178.9704 -0.5214 -0.3197 179.6156 179.7607 -0.304 -178.336 59.9141 -56.4898 1.5769 -120.173 123.4231 179.9374 -0.0731 0.0254 -179.9852 0.0081 179.9639 -179.9449 0.0109 -179.8742 58.9264 -58.6603 0.0751 -121.1243 121.289 179.9507 -0.0816 0.0017 179.9693 -121.3687 120.8431 -0.2435 58.6417 -59.1465 179.7669 -121.6105 120.7428 -0.4291 58.4213 -59.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 300.2327999999998 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575593 0.000000 2.407770 3.589906 0.000000 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11.170822 6.334432 6.679802 3.824031 7.309202 6.214235 6.595151 0.000000 2.556480 8.067243 4.719116 6.070704 2.134983 9.101315 4.854277 6.243752 3.955392 6.695774 4.798605 7.295578 6.095579 7.232271 2.206561 11.517210 1.112296 10.319582 3.541830 11.468709 2.623030 12.735449 4.126743 14.109806 3.985131 8.307633 6.390854 8.222965 2.285163 8.351745 0.000000 8.042648 2.546919 5.948094 4.573385 8.710004 2.126181 6.305905 4.970533 6.656120 3.945293 7.437575 5.079907 7.492268 6.425912 10.945252 2.204725 10.019871 1.108701 10.503501 3.543576 12.279260 2.626206 13.481095 4.129767 8.442237 4.308454 8.515719 6.804715 8.675324 2.310571 10.567046 0.000000 5.300556 9.346988 5.905797 7.084702 3.922731 10.669975 7.590328 8.590580 6.180035 8.285903 8.216455 9.959068 9.615422 10.408793 2.187252 13.008498 3.486663 11.592168 1.101357 13.445817 2.734633 13.959256 2.774041 15.454826 7.750674 10.739256 10.199992 11.495395 5.861210 9.130843 4.380860 11.413644 0.000000 4.101268 7.917131 4.526406 5.684835 2.798971 9.218925 6.213277 7.156120 4.825158 6.848705 6.915117 8.517252 8.292619 9.009938 2.163956 11.557911 2.826278 10.159499 1.104952 11.969904 3.282080 12.531437 3.932456 14.015929 6.553353 9.276170 8.938005 10.092747 4.799468 7.745968 3.865525 10.024289 1.794743 0.000000 4.062245 7.761764 4.355463 5.508219 2.756395 9.084859 6.193331 7.095617 4.751928 6.720189 6.972489 8.487136 8.360449 9.034754 2.163021 11.415613 2.800839 10.001830 1.104607 11.865025 3.298242 12.368967 3.964555 13.861535 6.660853 9.221809 9.045788 10.127602 4.768218 7.551608 3.843552 9.835840 1.795633 1.761093 0.000000 10.035273 5.313606 8.650162 7.500954 11.122857 3.941675 7.664173 6.278676 8.712630 6.261883 8.122987 5.308245 7.399508 5.979581 13.539369 2.187161 12.309330 3.488097 13.509566 1.101083 14.735271 2.725697 16.126592 2.762539 9.211221 4.234904 8.056391 5.597441 10.270517 5.900111 12.506035 4.379886 14.545876 13.065382 12.964275 0.000000 8.548299 4.111823 7.244812 6.166050 9.641380 2.810771 6.174279 4.813103 7.240374 4.891704 6.640485 3.858150 5.984841 4.598875 12.056971 2.166002 10.821591 2.826468 12.055845 1.105757 13.245983 3.285461 14.640458 3.938105 7.720879 2.815115 6.703279 4.361839 8.790347 4.836723 11.020060 3.863325 13.102615 11.555422 11.596578 1.790501 0.000000 8.521558 4.107184 7.226976 6.157071 9.632293 2.807367 6.171905 4.812220 7.224133 4.885478 6.654573 3.874245 6.011644 4.627673 12.040099 2.166238 10.789200 2.824882 12.076059 1.105719 13.209469 3.286548 14.612270 3.939887 7.741359 2.836581 6.739920 4.403315 8.730742 4.831188 10.957302 3.861982 13.123845 11.722392 11.498577 1.790468 1.772918 0.000000 4.736543 10.151903 6.654543 8.031652 3.900694 11.259912 7.113922 8.481552 6.110701 8.816000 7.056578 9.568460 8.321613 9.497535 2.119670 13.686266 2.581249 12.436909 3.537390 13.706113 1.102674 14.865815 2.210964 16.271005 6.185298 10.571331 8.522392 10.472110 4.563535 10.322823 2.278559 12.594593 3.824221 4.165712 4.176174 14.754265 13.263636 13.203251 0.000000 10.259214 4.734102 8.219885 6.848661 10.977681 3.902943 8.365817 6.958772 8.862782 6.121364 9.362305 6.738006 9.184237 7.944167 13.226869 2.118677 12.283668 2.579604 12.776701 3.534256 14.558135 1.102264 15.763523 2.209859 10.416412 5.767962 10.121355 8.057294 10.835267 4.593100 12.797274 2.282741 13.672918 12.284071 12.097582 3.815440 4.168526 4.169613 14.856206 0.000000 6.767376 11.802450 8.244217 9.575848 5.650216 13.019904 9.215598 10.481392 8.026518 10.565908 9.370898 11.686097 10.686796 11.775312 3.312400 15.429539 4.494587 14.094949 3.949817 15.623600 2.164991 16.512790 1.108415 17.967396 8.588945 12.623947 10.969875 12.788550 6.814900 11.790761 4.607030 14.092524 3.518388 4.836125 4.536326 16.698493 15.266458 15.128326 2.566729 16.368716 0.000000 6.761647 11.866743 8.303196 9.643590 5.646483 13.073647 9.193373 10.484631 8.037007 10.610715 9.293405 11.668706 10.597438 11.717642 3.309683 15.493206 4.493569 14.166699 3.944828 15.660798 2.164933 16.592775 1.108486 18.043711 8.473554 12.623340 10.845966 12.721617 6.808769 11.878826 4.610299 14.185104 3.526906 4.490103 4.857941 16.733831 15.191865 15.257867 2.569676 16.465886 1.774825 0.000000 6.446376 11.111317 7.569235 8.844766 5.154940 12.391871 8.884535 10.050349 7.573613 9.951398 9.245591 11.343957 10.618807 11.594656 2.785575 14.777927 4.231450 13.393522 2.800564 15.097903 2.187135 15.794025 1.102032 17.275845 8.578091 12.218381 11.032062 12.650611 6.729592 10.990920 4.719367 13.294354 2.060286 3.531731 3.567551 16.190536 14.718058 14.711212 3.134901 15.569128 1.786761 1.786534 0.000000 12.163293 6.765402 10.312922 8.982756 13.023142 5.657258 10.057813 8.619283 10.774907 8.066099 10.842733 8.055159 10.391220 9.027232 15.340074 3.314711 14.293969 4.493403 15.015654 3.946770 16.630862 2.163817 17.900559 1.108314 11.932490 6.987249 11.189441 8.853801 12.605914 6.842007 14.690310 4.609706 15.950170 14.583113 14.314885 3.516733 4.841780 4.508763 16.830734 2.563048 18.449288 18.615994 17.783233 0.000000 12.175654 6.764324 10.320948 8.985110 13.024465 5.653897 10.051802 8.612543 10.779688 8.064723 10.825246 8.038645 10.365742 9.002400 15.348371 3.310538 14.312664 4.491635 14.995758 3.938304 16.654507 2.164047 17.918757 1.108401 11.910320 6.969856 11.156697 8.822234 12.639966 6.844060 14.730513 4.611320 15.929522 14.445682 14.390596 3.507437 4.495993 4.836375 16.871953 2.568145 18.557876 18.556755 17.784895 1.774102 0.000000 11.635311 6.455738 9.993045 8.723967 12.615121 5.171069 9.366449 7.934223 10.264367 7.633101 9.978971 7.145853 9.360697 7.952522 14.999756 2.792948 13.856830 4.235869 14.810772 2.799238 16.253293 2.189619 17.588983 1.102136 11.074312 6.054497 10.067620 7.633781 11.977967 6.769404 14.157021 4.725452 15.800020 14.337347 14.203694 2.052389 3.542410 3.540578 16.364795 3.135883 18.172420 18.233422 17.557143 1.786443 1.786347 0.000000 0.6201460 0.0713190 0.0641028 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13037 LenP2D= 39979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1025.68391910048 -1025.72940544684 -0.045486346366 -1025.93546814750 -0.206062700658 -1025.43848641340 0.496981734106 -1026.06707043991 -0.628584026514 -1026.10441254602 -0.037342106114 -1026.10700714070 -0.002594594678 -1026.10735433206 -0.000347191355 -1026.10743536466 -0.000081032604 -1026.10744436444 -0.000008999782 -1026.10744751393 -0.000003149487 -1026.10738284490 0.000064669024 -1026.10738299572 -0.000000150812 -1026.10738303114 -0.000000035419 -1026.10738345131 -0.000000420170 -1026.10738347098 -0.000000019671 -1026.10738347183 -0.000000000857 -1026.10738347210 -0.000000000267 -1026.10738347214 -0.000000000044 -1026.10738347213 0.000000000014 -1026.10738347 20 1.021888720771e+03 -6.029722792007e+03 2.160305425988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50014608e-01 -1.39706708e+00 9.33084661e-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 44 45 46 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020114114 0.005937996 -0.006818499 -0.026826551 0.006713715 0.010028319 -0.061135116 -0.005593611 0.012667834 0.054665741 0.011009641 -0.017076035 0.003736815 0.001495791 -0.002039913 0.005345247 -0.005051427 0.001266704 -0.017659001 0.005479187 0.000670840 0.015735066 0.008919364 -0.006655694 0.003144891 -0.010704283 0.005686206 0.002886420 -0.004972423 -0.007800649 -0.010691768 0.008593585 -0.003360215 0.012551539 0.009920655 -0.009503403 0.006643611 -0.012154091 0.006680319 -0.000570812 -0.012840163 0.006775259 0.027978562 -0.012000366 0.001638162 -0.021584203 0.006153429 -0.004270119 -0.018879734 0.013962815 -0.004672945 0.015479829 -0.000113596 0.006232174 0.005922173 0.009488593 -0.006138177 -0.000621870 -0.004911003 0.012991664 -0.020188286 -0.000664997 0.003801819 0.016927330 0.000874532 -0.004589690 -0.005829097 0.007314836 -0.003306758 0.008078177 -0.001566566 0.007175792 -0.002555227 -0.003713229 0.002730038 -0.002315724 0.001367956 0.001112663 -0.001849896 -0.002855172 0.002057910 0.002896280 -0.001905929 0.000407664 -0.003228731 0.000350015 0.000314196 -0.002136157 -0.003732078 -0.000620969 0.002142100 -0.007182800 0.004089787 -0.004519532 -0.001411087 -0.008674241 -0.001149295 0.001340018 -0.000631620 0.001939502 -0.001197555 -0.001112244 0.002178816 0.000024144 0.000821346 0.000609465 -0.000049743 0.002038992 -0.002840041 -0.000892405 0.000061594 -0.002663679 0.003763580 0.000269689 0.003035816 -0.006994206 0.003600674 -0.003659208 0.000860434 -0.006264584 -0.004218998 0.000882766 0.004450721 -0.005378253 -0.002754073 -0.001446296 -0.001030520 0.000149208 0.000131009 0.004868641 0.002699626 -0.002016568 0.003882538 -0.003986828 -0.001469983 0.000769026 -0.000054256 0.000767224 0.061135116 0.010394383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.13635575707 -1026.13639354107 -0.000037784000 -1026.13639362263 -0.000000081553 -1026.13639371083 -0.000000088209 -1026.13639382292 -0.000000112085 -1026.13639382934 -0.000000006419 -1026.13639383000 -0.000000000659 -1026.13639383004 -0.000000000042 -1026.13639383006 -0.000000000024 -1026.13639383 9 1.021084730887e+03 -5.988704420815e+03 2.140209961917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -14.059228 -14.058842 -14.039932 -14.030268 -14.013483 -14.010774 -9.976958 -9.974544 -9.939486 -9.937622 -9.934502 -9.929069 -9.927340 -9.924560 -9.919368 -9.919064 -9.913416 -9.911231 -9.909308 -9.902871 -9.897138 -9.891171 -9.890099 -9.874570 -0.950230 -0.940887 -0.910006 -0.810565 -0.799999 -0.778575 -0.741929 -0.728614 -0.708615 -0.697166 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0.284171 0.286333 0.292562 0.297207 0.299381 0.301951 0.306223 0.315430 0.318575 0.330500 0.333062 0.339706 0.347086 0.352555 0.358400 0.360885 0.367130 0.369883 0.370858 0.377048 0.380356 0.385526 0.388341 0.390612 0.392234 0.396069 0.404548 0.412198 0.413104 0.421453 0.424576 0.428437 0.430002 0.439362 0.441461 0.446940 0.448597 0.454247 0.458215 0.480175 0.485417 0.493029 0.498004 0.516535 0.519340 0.540645 0.543200 0.549053 0.557332 0.575628 0.584341 0.588090 0.592852 0.597653 0.607836 0.617141 0.627043 0.634810 0.640101 0.651189 0.656930 0.659321 0.669374 0.675698 0.721577 0.723270 0.732485 0.744861 0.755592 0.780232 0.823826 0.832687 0.842706 0.861441 0.887820 0.893774 0.903177 0.909141 0.919861 0.922789 0.948984 0.955794 0.960611 0.973110 1.001231 1.007521 1.014413 1.026633 1.032596 1.035893 1.040239 1.054238 1.072684 1.088116 1.090585 1.109699 1.113419 1.120464 1.129871 1.149670 1.159023 1.166387 1.178642 1.188115 1.194090 1.239945 1.255973 1.263734 1.289403 1.308988 1.318056 1.333999 1.338934 1.350032 1.423187 1.454478 1.480455 1.500517 1.541076 1.576337 1.615333 22.261635 22.358658 22.364235 22.503869 22.564665 22.572195 22.575478 22.608152 22.616198 22.622632 22.635148 22.644642 22.654617 22.683966 22.715235 22.731319 22.739660 22.780079 31.423533 31.476194 31.508190 31.544447 31.559323 31.599770 22.044630 22.045095 22.046448 22.046651 22.046753 22.046697 15.954231 15.954354 15.953305 15.953474 15.954231 15.954126 15.954455 15.955592 15.955267 15.956742 15.953433 15.956711 15.956788 15.956818 15.956664 15.956698 15.955879 15.955817 1.971688 2.013042 2.008975 1.901615 1.653534 1.793060 1.626598 1.591587 1.676467 1.883698 1.704629 1.505620 1.519635 1.485446 1.466970 1.636632 1.564122 1.596297 1.563358 1.669503 1.578293 1.363554 1.601873 1.468670 1.424669 1.397620 1.397273 1.476445 1.142069 1.188464 1.481577 1.180199 1.460740 1.266933 1.152807 1.025597 0.992942 1.282268 0.998818 1.276454 1.053740 1.192261 1.377465 1.183602 1.210511 1.246235 1.291747 1.341530 1.234596 1.285818 1.289738 1.278573 1.435577 1.737307 1.234205 1.229000 1.873769 1.868388 1.316467 1.506757 2.179355 1.715124 1.528917 1.684357 1.733988 1.654726 1.815921 1.550986 1.631555 1.610702 1.562421 1.355868 1.229027 1.874152 1.481646 1.140740 1.369596 1.557856 1.254391 1.299746 1.237666 2.009931 1.130080 1.331968 1.317643 1.320234 0.781175 1.347387 1.410200 0.754006 1.284409 1.218528 1.447928 1.437171 1.328085 1.605735 1.468348 1.332590 1.253390 1.580438 1.192283 1.352005 1.703770 1.485571 1.571173 1.396527 1.149237 1.745039 1.412043 1.377369 1.213185 1.814347 1.300464 1.285255 1.386098 1.416476 1.336138 1.514268 1.786565 1.521074 1.872508 1.490444 1.830681 1.738823 1.095189 2.153491 1.115817 1.677212 1.941182 1.520980 1.482891 1.936467 1.982582 1.810453 1.991869 1.535768 1.866218 1.853910 1.533868 2.023760 1.805312 2.115891 2.394557 2.170449 1.629259 1.737603 2.021875 1.895495 1.698944 2.008650 1.975948 1.659710 2.113433 2.228959 2.494442 2.707886 2.896147 2.647260 1.880420 2.525373 2.227050 2.663741 2.157498 2.437400 2.297473 2.333043 2.032120 3.000129 2.587523 2.240294 3.141857 2.312977 2.093753 2.065884 2.150610 2.347944 2.193843 2.102046 2.296350 2.221016 2.291200 1.964929 2.233771 2.168363 2.250064 2.839014 2.766266 2.528493 2.566685 3.036098 3.039374 2.846037 2.926571 2.912143 2.873199 3.025397 2.880282 2.858689 2.875353 2.792602 3.036241 2.982845 2.624212 2.483399 2.582239 2.488268 2.683981 2.668568 2.820726 2.822528 2.586432 2.832402 2.565948 2.702957 2.813893 2.853224 2.716350 2.607506 2.759486 2.788125 2.784254 2.675368 2.729326 2.830940 3.013753 3.029406 2.795977 2.801896 2.924875 2.964867 3.868438 3.096595 3.854448 3.845048 3.936233 4.128101 57.414321 57.412275 57.412462 57.408247 57.403664 57.403693 57.407098 57.413727 57.387164 57.387726 57.403401 57.397440 57.395399 57.396319 57.395664 57.389368 57.389914 57.380741 80.091137 80.089534 80.090112 80.046768 80.045620 80.045862 1.021084730887D+03 PT9606.600S Sun Mar 4 05:29:02 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 39 40 41 42 43 44 45 46 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.433098 -0.365285 -0.031568 -0.098064 0.097573 -0.001631 0.185190 0.197873 0.047564 0.046296 -0.318854 -0.312435 -0.260055 -0.250390 0.445743 0.364686 -0.411141 -0.387409 -0.778841 -0.798385 -0.326435 -0.299256 -0.731020 -0.727116 0.195622 0.279368 0.235504 0.237824 0.278425 0.291178 0.205570 0.227053 0.202528 0.247315 0.249191 0.212621 0.250903 0.235308 0.214984 0.228610 0.228833 0.228399 0.222703 0.226973 0.228180 0.218964 0.00000 -14.01077 -9.97696 -9.97454 -9.93949 -9.93762 -9.93450 -9.92907 -9.92734 -9.92456 -9.91937 -9.91906 -9.91342 -9.91123 -9.90931 -9.90287 -9.89714 -9.89117 -9.89010 -9.87457 -0.95023 -0.94089 -0.91001 -0.81057 -0.80000 -0.77857 -0.74193 -0.72861 -0.70862 -0.69717 -0.69423 -0.66036 -0.65243 -0.61836 -0.60939 -0.59733 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31.50819 31.54445 31.55932 31.59977 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 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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 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15912 0.83111 0.82406 0.74683 0.94958 1.04807 1.10431 0.12815 0.29069 0.34522 1.15914 0.83107 0.82752 0.75274 0.92428 1.03462 1.13834 0.08908 0.25686 0.37905 1.16000 0.82998 0.91048 0.79171 0.93093 0.99516 0.91473 0.06673 0.20209 0.25191 1.15993 0.83009 0.89922 0.78911 0.85245 1.06266 0.94400 0.00660 0.30255 0.30355 1.15991 0.83008 0.90365 0.78069 0.92101 0.98365 0.95598 -0.05535 0.20723 0.23529 1.15982 0.83018 0.89323 0.76589 0.86134 1.07800 0.94753 -0.09297 0.25733 0.28143 1.17430 0.81384 0.74791 0.47682 0.91333 0.88576 0.81968 -0.14115 -0.04552 0.15781 1.17430 0.81386 0.75133 0.45153 0.91874 0.87832 0.82209 -0.15149 0.01056 0.15012 1.17429 0.81403 0.76572 0.28587 0.84418 0.88414 0.84815 0.01326 0.13108 0.18054 1.17431 0.81399 0.76826 0.28027 0.83855 0.88847 0.84402 -0.02661 0.14031 0.18159 1.17435 0.81404 0.74940 0.55159 0.93476 0.88192 0.80411 0.15679 0.06007 0.21207 1.17438 0.81392 0.75657 0.57222 0.97065 0.87074 0.77101 0.19138 0.03113 0.16711 1.17442 0.81412 0.75633 0.53464 0.91650 0.89731 0.78872 -0.00030 0.15675 0.21239 1.17440 0.81410 0.75361 0.54250 0.92075 0.89283 0.79363 0.04408 0.11507 0.21004 1.17446 0.81406 0.76361 0.33660 0.91385 0.83762 0.81500 -0.06970 -0.04394 0.02951 1.17444 0.81408 0.76230 0.33473 0.90496 0.86421 0.80120 -0.07034 -0.11233 0.09067 1.17438 0.81414 0.76737 0.50933 0.87555 0.87490 0.85123 0.05795 0.22603 0.23804 1.17436 0.81417 0.76494 0.52551 0.88747 0.88423 0.83319 0.05903 0.21816 0.23564 1.17418 0.81429 0.72404 0.72712 0.93456 0.89376 0.90584 0.19946 0.19447 0.20679 1.17419 0.81428 0.72311 0.73285 0.93560 0.88338 0.91253 0.22864 0.17636 0.20879 1.17445 0.81413 0.75059 0.53676 0.90797 0.84620 0.81807 0.03230 0.19377 0.22097 1.17445 0.81413 0.75099 0.53969 0.90080 0.87616 0.79459 0.02652 0.17426 0.23785 1.17421 0.81435 0.72477 0.71025 0.89149 0.91641 0.91822 0.17771 0.20132 0.20502 1.17421 0.81435 0.72468 0.71088 0.88001 0.92615 0.92066 0.15530 0.21725 0.21033 0.51913 0.28033 0.50710 0.17788 0.51560 0.25256 0.51528 0.25120 0.49717 0.22723 0.48525 0.21563 0.51323 0.29697 0.51342 0.28051 0.51322 0.28405 0.50562 0.24974 0.50523 0.24433 0.51281 0.27312 0.50675 0.25811 0.50670 0.25752 0.51590 0.28749 0.51551 0.28236 0.50630 0.26551 0.50626 0.26575 0.51154 0.26161 0.50606 0.26302 0.50597 0.26296 0.51189 0.26486 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 44 45 46 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.427145 -0.392706 -0.053715 -0.150147 0.077854 0.018212 0.197222 0.180650 0.058743 0.096842 -0.339095 -0.319132 -0.250873 -0.261010 0.428927 0.436083 -0.388932 -0.396681 -0.774504 -0.789731 -0.295195 -0.289437 -0.733743 -0.733801 0.200533 0.315019 0.231841 0.233528 0.275598 0.299117 0.189799 0.206072 0.202733 0.244640 0.250435 0.214070 0.235137 0.235777 0.196601 0.202126 0.228191 0.227990 0.226857 0.230926 0.231071 0.223254 0.00000 4.90630913e-01 -1.34362119e+00 9.23548917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2471 -3.4151 2.3474 4.3277 -95.4481 -137.5892 -144.0520 11.0510 -6.7317 -7.7263 30.2483 -11.8928 -18.3555 11.0510 -6.7317 -7.7263 16.1203 -158.3661 -6.8274 26.3637 -5.2399 -5.2830 3.0257 -54.0371 11.5143 -6.2257 -16204.6578 -1875.7987 -801.3465 468.9338 -445.3820 438.9921 404.8977 -426.0765 489.4989 -3387.4752 -3394.4870 -414.1670 -45.1165 -153.7578 128.5740 0 -1026.1363938 8.482E-9 2.005E-5 22.4888644,-8.841971,-13.6468934,8.2161523,-5.0048676,-5.7443515 C01 [X(C18H22N6)] 0.4906309 -1.3436212 0.9235489 @ -0.000030708 0.000005824 0.000000299 0.000088359 -0.000068918 0.000037242 -0.000008983 -0.000057931 0.000024417 0.000018222 -0.000026201 0.000000539 -0.000021915 -0.000016427 0.000020727 -0.000069716 0.000057827 -0.000033512 0.000019969 -0.000011017 0.000015981 -0.000004127 -0.000013720 0.000015590 0.000003214 0.000083504 -0.000045041 -0.000028686 0.000059557 -0.000020455 -0.000007488 0.000003255 -0.000002029 0.000009152 -0.000000475 -0.000007182 0.000003204 -0.000002587 0.000005111 -0.000009342 -0.000002165 -0.000000874 -0.000011183 0.000025904 -0.000004370 -0.000023385 0.000015493 0.000013058 0.000054033 0.000003720 0.000006548 0.000029942 -0.000021469 0.000016079 0.000002960 -0.000008447 0.000012920 -0.000005563 0.000004208 -0.000000270 0.000016073 -0.000019527 -0.000004582 0.000009460 -0.000013147 -0.000004747 -0.000010117 0.000001893 -0.000000818 -0.000011011 0.000000819 -0.000010265 -0.000002205 -0.000004457 -0.000003462 -0.000003668 0.000002777 -0.000001979 0.000003180 -0.000000845 0.000002079 0.000002831 0.000000476 0.000003463 0.000002526 -0.000000879 -0.000002823 -0.000014423 0.000010784 -0.000008328 -0.000009030 -0.000003619 0.000002097 -0.000004701 0.000004865 -0.000002415 -0.000004848 0.000005676 0.000002050 -0.000003747 -0.000003148 -0.000009245 0.000006774 -0.000008975 -0.000004110 0.000006793 0.000002578 -0.000001869 0.000005438 -0.000008090 0.000003505 -0.000003868 0.000002513 -0.000005580 -0.000001828 -0.000008760 -0.000002848 -0.000001874 0.000003568 -0.000009428 0.000000108 0.000005581 0.000003871 -0.000001249 -0.000005446 0.000003224 0.000001188 -0.000000676 -0.000007179 0.000002445 0.000007678 0.000007075 0.000005034 0.000003388 -0.000001562 0.000002761 -0.000004958 -0.000000906 300.2327999999998 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266243 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28254.inp" -scrdir="/scratch/" chk=000266243-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 000266243 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000103 0.000033 0.092402 0.025480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.778932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.2733666962 284 664 284 86 86 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 46 46 46 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 0 0 0 300.2327999999998 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525573 0.000000 2.362274 3.575590 0.000000 3.626210 2.268973 1.377518 0.000000 1.378343 6.292186 2.764186 4.140987 0.000000 6.553377 1.372675 4.824142 3.589664 7.459266 0.000000 2.461621 3.789071 2.479469 2.827460 3.740009 4.487942 0.000000 3.759768 2.544243 2.874221 2.475090 4.908440 3.062705 1.445798 0.000000 1.400901 4.129648 1.359601 2.357832 2.429209 5.159084 1.456449 2.480188 0.000000 4.146045 1.399109 2.390065 1.363466 4.993787 2.466663 2.452300 1.450738 2.745926 0.000000 2.932734 5.006392 3.794340 4.256379 4.303509 5.463136 1.429496 2.473452 2.546826 3.765777 0.000000 4.942225 3.101203 4.304113 3.800653 6.189494 2.961940 2.482431 1.430048 3.792931 2.554670 2.833172 0.000000 4.331436 5.291275 4.941745 5.116628 5.703146 5.393390 2.462415 2.845067 3.818206 4.292741 1.399930 2.449478 0.000000 5.166648 4.496983 5.145497 4.931272 6.515263 4.300013 2.849777 2.457054 4.304848 3.816747 2.446345 1.400039 1.423269 0.000000 3.666751 8.614891 5.039985 6.388681 2.422162 9.832027 6.116730 7.328389 4.849794 7.367040 6.469958 8.587954 7.850785 8.810993 0.000000 8.973969 3.668200 7.224288 5.937114 9.886181 2.429269 6.823963 5.378490 7.583598 4.892404 7.635061 4.873653 7.278661 5.967895 12.250040 0.000000 2.300777 7.584968 4.077513 5.454939 1.321818 8.721001 4.759600 6.045906 3.602483 6.263615 5.022217 7.241499 6.396733 7.387149 1.465711 11.149883 0.000000 7.770741 2.302844 5.877442 4.551594 8.590640 1.325114 5.793216 4.379814 6.370596 3.629089 6.788057 4.232199 6.678984 5.517782 10.917267 1.463076 9.877224 0.000000 4.209125 8.356567 4.863641 6.088778 2.830859 9.660244 6.489383 7.504211 5.082780 7.249765 7.127148 8.865190 8.526050 9.307751 1.515690 12.023982 2.540127 10.624823 0.000000 8.978904 4.223475 7.551710 6.400470 10.043760 2.850822 6.638113 5.231068 7.642079 5.162670 7.185798 4.353265 6.572617 5.174233 12.457076 1.516748 11.242564 2.544303 12.411205 0.000000 4.732833 9.913872 6.348912 7.712224 3.643452 11.098460 7.187287 8.478290 6.024049 8.632937 7.341596 9.669126 8.675419 9.753360 1.376167 13.523992 2.433612 12.215596 2.570209 13.664173 0.000000 10.187137 4.733890 8.305152 6.966897 11.023489 3.650050 8.120934 6.680874 8.788388 6.054843 8.985855 6.244321 8.654988 7.343114 13.344900 1.376960 12.309069 2.432868 13.014623 2.566369 14.646852 0.000000 6.181899 11.190985 7.615986 8.949303 5.005700 12.420308 8.642370 9.897975 7.425213 9.956756 8.841321 11.123710 10.179368 11.246509 2.592674 14.834996 3.885912 13.491207 3.182144 15.046188 1.507739 15.914188 0.000000 11.566067 6.184251 9.759410 8.436798 12.454090 5.014663 9.409839 7.964112 10.173470 7.465055 10.163643 7.355543 9.686248 8.312617 14.797708 2.595144 13.727472 3.885554 14.501614 3.177017 16.086724 1.507564 17.374620 0.000000 2.642756 5.961686 4.168825 4.910224 3.930790 6.513823 2.201853 3.476776 2.815257 4.650757 1.096090 3.928552 2.147845 3.428667 5.848011 8.720510 4.391711 7.837984 6.693060 8.280421 6.577339 10.065957 8.080644 11.256129 0.000000 5.889356 2.796312 4.921851 4.140005 7.073848 2.202812 3.460324 2.168217 4.646929 2.782379 3.924479 1.091501 3.448976 2.179319 9.491650 3.829802 8.187460 3.352332 9.658541 3.263533 10.620964 5.206120 12.054050 6.275716 5.019915 0.000000 4.990149 6.370979 5.914899 6.183048 6.335796 6.400568 3.453063 3.940466 4.708247 5.387851 2.165319 3.438848 1.095460 2.187347 8.311723 8.155005 6.854514 7.660203 9.131809 7.318315 8.998781 9.529980 10.498668 10.476920 2.464658 4.354083 0.000000 6.239155 5.182794 6.215399 5.912108 7.595419 4.716505 3.945080 3.449035 5.400111 4.713511 3.435153 2.164782 2.185096 1.095333 9.867789 5.985544 8.433209 5.801749 10.394788 4.952671 10.774758 7.330821 12.273737 8.129013 4.323876 2.515931 2.515122 0.000000 1.028941 6.131778 3.280429 4.440558 2.090192 7.024670 2.625714 4.052767 2.093884 4.734254 2.560412 5.023127 3.912317 4.967039 3.968208 9.404666 2.503687 8.295356 4.810108 9.251758 4.799153 10.672558 6.300548 11.996664 1.945195 6.052474 4.386315 5.982447 0.000000 5.867771 1.034241 3.671236 2.295022 6.433742 2.108444 4.479428 3.401134 4.520139 2.034353 5.796510 4.115476 6.219238 5.503707 8.638763 4.001297 7.748230 2.539348 8.203075 4.850735 9.978016 4.832760 11.170822 6.334433 6.679801 3.824030 7.309201 6.214235 6.595150 0.000000 2.556481 8.067244 4.719116 6.070704 2.134983 9.101315 4.854277 6.243752 3.955392 6.695774 4.798605 7.295578 6.095578 7.232270 2.206561 11.517211 1.112296 10.319582 3.541830 11.468709 2.623031 12.735449 4.126743 14.109806 3.985131 8.307633 6.390853 8.222965 2.285163 8.351745 0.000000 8.042647 2.546919 5.948094 4.573384 8.710003 2.126181 6.305905 4.970533 6.656120 3.945293 7.437575 5.079907 7.492268 6.425913 10.945252 2.204726 10.019870 1.108701 10.503501 3.543577 12.279260 2.626206 13.481095 4.129767 8.442237 4.308454 8.515719 6.804715 8.675324 2.310571 10.567046 0.000000 5.300556 9.346989 5.905797 7.084701 3.922731 10.669974 7.590328 8.590580 6.180035 8.285903 8.216455 9.959068 9.615421 10.408792 2.187252 13.008497 3.486663 11.592167 1.101356 13.445816 2.734633 13.959255 2.774042 15.454825 7.750673 10.739256 10.199991 11.495394 5.861209 9.130843 4.380860 11.413643 0.000000 4.101268 7.917132 4.526407 5.684836 2.798971 9.218925 6.213277 7.156120 4.825158 6.848705 6.915117 8.517252 8.292618 9.009937 2.163956 11.557911 2.826277 10.159499 1.104952 11.969904 3.282080 12.531437 3.932456 14.015929 6.553352 9.276171 8.938004 10.092746 4.799468 7.745968 3.865525 10.024289 1.794743 0.000000 4.062245 7.761764 4.355463 5.508219 2.756395 9.084859 6.193330 7.095616 4.751927 6.720188 6.972489 8.487135 8.360448 9.034754 2.163021 11.415612 2.800838 10.001829 1.104607 11.865025 3.298242 12.368966 3.964555 13.861534 6.660852 9.221809 9.045787 10.127602 4.768217 7.551607 3.843552 9.835839 1.795633 1.761093 0.000000 10.035272 5.313605 8.650162 7.500953 11.122856 3.941674 7.664173 6.278676 8.712630 6.261883 8.122987 5.308245 7.399509 5.979581 13.539369 2.187160 12.309330 3.488097 13.509566 1.101083 14.735271 2.725696 16.126592 2.762539 9.211221 4.234904 8.056391 5.597441 10.270517 5.900111 12.506035 4.379886 14.545876 13.065382 12.964275 0.000000 8.548299 4.111823 7.244812 6.166051 9.641380 2.810771 6.174280 4.813104 7.240375 4.891705 6.640485 3.858150 5.984842 4.598875 12.056972 2.166002 10.821591 2.826468 12.055846 1.105757 13.245984 3.285460 14.640458 3.938105 7.720879 2.815115 6.703279 4.361840 8.790348 4.836723 11.020061 3.863325 13.102615 11.555422 11.596578 1.790501 0.000000 8.521558 4.107183 7.226977 6.157071 9.632293 2.807368 6.171905 4.812220 7.224134 4.885479 6.654573 3.874245 6.011644 4.627673 12.040099 2.166238 10.789200 2.824883 12.076060 1.105719 13.209470 3.286548 14.612270 3.939887 7.741360 2.836582 6.739920 4.403316 8.730743 4.831189 10.957302 3.861983 13.123845 11.722392 11.498577 1.790468 1.772919 0.000000 4.736543 10.151903 6.654542 8.031651 3.900694 11.259912 7.113922 8.481552 6.110701 8.815999 7.056578 9.568460 8.321612 9.497534 2.119669 13.686265 2.581249 12.436908 3.537389 13.706112 1.102674 14.865814 2.210964 16.271005 6.185297 10.571330 8.522391 10.472109 4.563534 10.322822 2.278559 12.594593 3.824220 4.165711 4.176174 14.754264 13.263636 13.203251 0.000000 10.259214 4.734102 8.219886 6.848661 10.977682 3.902944 8.365818 6.958772 8.862782 6.121365 9.362306 6.738006 9.184238 7.944167 13.226870 2.118678 12.283668 2.579605 12.776702 3.534257 14.558136 1.102265 15.763523 2.209858 10.416412 5.767963 10.121355 8.057294 10.835267 4.593101 12.797275 2.282741 13.672918 12.284071 12.097582 3.815440 4.168526 4.169614 14.856206 0.000000 6.767376 11.802451 8.244217 9.575848 5.650216 13.019904 9.215597 10.481392 8.026518 10.565907 9.370898 11.686097 10.686796 11.775311 3.312400 15.429539 4.494587 14.094948 3.949817 15.623599 2.164990 16.512790 1.108415 17.967396 8.588944 12.623947 10.969875 12.788549 6.814900 11.790761 4.607029 14.092524 3.518388 4.836124 4.536326 16.698492 15.266459 15.128327 2.566729 16.368717 0.000000 6.761647 11.866744 8.303196 9.643590 5.646483 13.073647 9.193372 10.484631 8.037007 10.610714 9.293406 11.668706 10.597437 11.717641 3.309683 15.493206 4.493569 14.166698 3.944828 15.660798 2.164933 16.592775 1.108485 18.043711 8.473553 12.623340 10.845965 12.721617 6.808768 11.878825 4.610299 14.185103 3.526906 4.490103 4.857941 16.733830 15.191866 15.257867 2.569676 16.465887 1.774825 0.000000 6.446376 11.111317 7.569235 8.844766 5.154940 12.391871 8.884534 10.050348 7.573613 9.951397 9.245591 11.343956 10.618807 11.594656 2.785575 14.777926 4.231450 13.393521 2.800564 15.097903 2.187134 15.794024 1.102033 17.275845 8.578090 12.218381 11.032061 12.650611 6.729591 10.990919 4.719367 13.294353 2.060286 3.531730 3.567550 16.190535 14.718058 14.711212 3.134901 15.569128 1.786761 1.786535 0.000000 12.163293 6.765401 10.312922 8.982756 13.023142 5.657257 10.057813 8.619282 10.774907 8.066100 10.842733 8.055159 10.391220 9.027232 15.340073 3.314710 14.293969 4.493403 15.015654 3.946770 16.630862 2.163817 17.900559 1.108314 11.932490 6.987248 11.189441 8.853801 12.605914 6.842007 14.690309 4.609706 15.950169 14.583113 14.314885 3.516733 4.841780 4.508763 16.830733 2.563047 18.449288 18.615994 17.783232 0.000000 12.175654 6.764324 10.320949 8.985110 13.024466 5.653898 10.051803 8.612543 10.779689 8.064724 10.825247 8.038645 10.365743 9.002401 15.348371 3.310538 14.312664 4.491635 14.995759 3.938306 16.654508 2.164047 17.918758 1.108401 11.910320 6.969857 11.156698 8.822234 12.639966 6.844061 14.730513 4.611321 15.929522 14.445683 14.390596 3.507437 4.495993 4.836376 16.871953 2.568145 18.557877 18.556755 17.784895 1.774102 0.000000 11.635310 6.455737 9.993045 8.723967 12.615121 5.171069 9.366449 7.934223 10.264367 7.633101 9.978971 7.145853 9.360697 7.952522 14.999756 2.792947 13.856830 4.235870 14.810772 2.799238 16.253293 2.189619 17.588983 1.102136 11.074312 6.054497 10.067620 7.633781 11.977967 6.769404 14.157021 4.725453 15.800020 14.337347 14.203694 2.052389 3.542410 3.540578 16.364794 3.135883 18.172420 18.233422 17.557143 1.786444 1.786347 0.000000 C18H22N6 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 0 0 0 300.2327999999998 AuxInfo=1/0/N:23,24,19,20,21,22,13,14,11,12,17,18,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.2,24.2/rA:46NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s5s15;s6s16;s15;s16;s15;s16;s21;s22;s11;s12;s13;s14;s1;s2;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6201460 0.0713190 0.0641028 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= 17766 NPrTT= 90670 LenC2= 13037 LenP2D= 39979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1025.72899095510 -1025.73812700761 -0.009136052509 -1025.92688796381 -0.188760956194 -1025.56829756317 0.358590400639 -1026.11379296507 -0.545495401905 -1026.13141429295 -0.017621327879 -1026.13559707201 -0.004182779064 -1026.13642642929 -0.000829357280 -1026.13652556099 -0.000099131701 -1026.13653449588 -0.000008934882 -1026.13644190937 0.000092586512 -1026.13643763191 0.000004277453 -1026.13644266961 -0.000005037699 -1026.13644265932 0.000000010295 -1026.13644274974 -0.000000090422 -1026.13644276034 -0.000000010601 -1026.13644276098 -0.000000000644 -1026.13644276105 -0.000000000063 -1026.13644276106 -0.000000000009 -1026.13644276 19 1.021084368190e+03 -5.988703551207e+03 2.140209373560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518844. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.55D+03 5.10D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 6.69D+02 4.25D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.04D+00 1.62D-01. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.25D-04 2.01D-03. 89 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.03D-07 2.60D-05. 16 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.17D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.34D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 659 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 741.479 -41.381 269.950 4.823 -1.684 112.842 1404.021 -145.153 572.267 16.576 -4.221 178.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4098.600S Sun Mar 4 05:46:17 2018 -14.05924 -14.05884 -14.03995 -14.03026 -14.01349 -14.01079 -9.97696 -9.97455 -9.93949 -9.93762 -9.93452 -9.92906 -9.92735 -9.92457 -9.91938 -9.91909 -9.91343 -9.91123 -9.90933 -9.90287 -9.89714 -9.89117 -9.89011 -9.87457 -0.95023 -0.94089 -0.91001 -0.81057 -0.80000 -0.77858 -0.74194 -0.72862 -0.70862 -0.69717 -0.69424 -0.66037 -0.65242 -0.61836 -0.60939 -0.59733 -0.59405 -0.56981 -0.56316 -0.54174 -0.51849 -0.49342 -0.48525 -0.47309 -0.46688 -0.46172 -0.45451 -0.45011 -0.42672 -0.41765 -0.41163 -0.40434 -0.39814 -0.39290 -0.38435 -0.37475 -0.36737 -0.36492 -0.35962 -0.35644 -0.35047 -0.34489 -0.34047 -0.33917 -0.33585 -0.32746 -0.32215 -0.32099 -0.31558 -0.30671 -0.29895 -0.29036 -0.25531 -0.25411 -0.24639 -0.24191 -0.23596 -0.22399 -0.21840 -0.18936 -0.17111 -0.15791 -0.08745 -0.07102 -0.05935 -0.05457 0.00389 0.02234 0.02856 0.03352 0.03881 0.06827 0.07753 0.08991 0.09713 0.09897 0.10225 0.10753 0.11828 0.12062 0.12271 0.12775 0.13021 0.13922 0.14053 0.14373 0.14757 0.14930 0.15311 0.15627 0.15838 0.16892 0.17273 0.17754 0.18709 0.18956 0.19188 0.19493 0.19890 0.20421 0.21029 0.21108 0.22493 0.22897 0.23215 0.23657 0.24209 0.24826 0.25069 0.25606 0.26464 0.26700 0.27398 0.27730 0.27956 0.28415 0.28635 0.29255 0.29717 0.29933 0.30193 0.30620 0.31542 0.31858 0.33050 0.33302 0.33973 0.34702 0.35256 0.35837 0.36090 0.36713 0.36988 0.37081 0.37704 0.38034 0.38551 0.38830 0.39062 0.39221 0.39605 0.40455 0.41217 0.41308 0.42144 0.42455 0.42841 0.42999 0.43935 0.44142 0.44694 0.44859 0.45423 0.45822 0.48016 0.48541 0.49301 0.49801 0.51655 0.51934 0.54065 0.54318 0.54906 0.55732 0.57563 0.58435 0.58807 0.59283 0.59765 0.60784 0.61713 0.62703 0.63477 0.64009 0.65122 0.65694 0.65932 0.66939 0.67568 0.72159 0.72332 0.73246 0.74489 0.75560 0.78022 0.82381 0.83270 0.84271 0.86143 0.88782 0.89378 0.90316 0.90914 0.91986 0.92278 0.94895 0.95577 0.96057 0.97304 1.00119 1.00752 1.01439 1.02662 1.03257 1.03588 1.04022 1.05422 1.07266 1.08810 1.09057 1.10969 1.11338 1.12047 1.12985 1.14961 1.15896 1.16639 1.17863 1.18813 1.19411 1.23992 1.25598 1.26366 1.28937 1.30897 1.31804 1.33400 1.33891 1.35003 1.42319 1.45447 1.48041 1.50048 1.54103 1.57631 1.61533 22.26163 22.35864 22.36424 22.50386 22.56465 22.57218 22.57548 22.60814 22.61619 22.62263 22.63514 22.64463 22.65461 22.68396 22.71522 22.73130 22.73966 22.78007 31.42353 31.47619 31.50818 31.54444 31.55933 31.59976 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 44 45 46 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.427167 -0.392675 -0.053793 -0.150085 0.077819 0.018289 0.197437 0.180782 0.058803 0.096636 -0.339133 -0.319422 -0.250917 -0.260980 0.428957 0.435861 -0.388902 -0.396813 -0.774483 -0.789641 -0.295207 -0.289298 -0.733782 -0.733821 0.200530 0.315169 0.231880 0.233523 0.275583 0.299132 0.189778 0.206125 0.202735 0.244630 0.250416 0.214066 0.235150 0.235784 0.196595 0.202126 0.228200 0.228001 0.226868 0.230923 0.231075 0.223249 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.151585 -0.093543 -0.053793 -0.150085 0.077819 0.018289 0.197437 0.180782 0.058803 0.096636 -0.138603 -0.004253 -0.019037 -0.027457 0.428957 0.435861 -0.199124 -0.190688 -0.076703 -0.104640 -0.098612 -0.087172 -0.050713 -0.048574 0.00000 5.95470003e-01 1.59105279e+00 -1.15019810e-01 7.41478870e+02 -4.13807019e+01 2.69949795e+02 4.82270416e+00 -1.68368975e+00 1.12842198e+02 -0.0010 -0.0003 0.0014 2.0095 3.9546 9.7303 13.8200 19.2630 31.2949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6648 18.4633 31.2930 42.8090 45.5510 56.9371 78.6226 85.8838 98.4951 100.3569 112.5747 130.0128 139.9671 151.9697 157.4462 172.5176 177.2089 206.0708 227.3580 257.3592 272.1915 302.4290 303.6396 308.5689 316.9913 343.4398 369.0380 381.6326 417.3126 450.9215 466.2260 477.9291 483.5766 503.7470 509.2803 509.8266 548.0911 573.5914 607.6359 617.4542 624.2528 650.5187 666.3857 719.4834 731.2654 765.7589 768.4720 783.1142 793.2016 824.4796 828.3902 829.4374 859.5211 876.8382 913.9024 915.0269 967.2886 969.6936 970.3032 998.0975 1017.5809 1033.3125 1033.4496 1037.8539 1040.2820 1043.6568 1045.4807 1045.8106 1077.7789 1083.1498 1098.6713 1119.4502 1135.3833 1160.8731 1180.2454 1219.7660 1241.8338 1247.1318 1252.8398 1261.0683 1329.4485 1340.7088 1350.2581 1370.7238 1371.5676 1381.0277 1395.1314 1397.1434 1400.7751 1404.4304 1407.2120 1421.8022 1456.5841 1460.0745 1461.4458 1463.3676 1465.3409 1466.1093 1467.8428 1472.1712 1474.0093 1508.3500 1528.6782 1549.7517 1551.3901 1559.8240 1568.7986 1616.1547 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5.3696 5.4168 1.0862 1.0390 1.0388 1.0863 1.0389 1.0372 1.0963 1.0962 1.0970 1.0880 1.0885 1.0964 1.0959 1.0963 1.0968 1.0986 1.0863 1.0902 1.0974 1.0960 1.0732 1.0737 0.0003 0.0010 0.0025 0.0049 0.0031 0.0085 0.0072 0.0063 0.0191 0.0065 0.0080 0.0105 0.0477 0.0619 0.0602 0.0768 0.0919 0.1202 0.0840 0.1686 0.1679 0.1780 0.1618 0.1694 0.1851 0.2847 0.3674 0.6479 0.3586 0.5647 0.7238 0.7753 0.7607 0.6782 0.3359 0.3926 0.2751 0.8584 0.8568 0.7664 0.7587 1.1320 1.8246 0.3936 1.7494 2.5308 0.6143 1.0930 1.5777 0.4742 0.4805 1.1946 1.5879 0.6582 0.7325 0.7408 0.9752 0.7724 0.9057 3.0571 0.8042 0.9311 0.9230 1.1102 1.3996 1.0432 0.9781 1.1580 2.2553 2.8821 2.0505 2.7483 2.2447 1.9785 0.9524 2.7398 3.1014 1.5178 1.4339 1.6254 1.8358 2.3145 3.1760 1.4868 1.4454 2.6325 1.8987 1.9106 2.0437 1.7075 1.8677 3.0481 1.3050 1.3141 1.5740 1.3977 1.3254 1.3257 2.1611 1.3984 1.4238 5.6852 3.1044 6.5170 4.6041 5.5065 8.3616 8.9651 8.5961 8.7070 5.5289 5.3725 5.3750 5.6875 5.4613 5.4866 5.9185 5.9230 6.0559 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