Gaussian 09 GINC-KIMIK2070 CBGUSER 000231336 EM64L-G09RevD.01 3-Jan-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 224.1765999999999 0 1 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3906.inp" -scrdir="/scratch/" chk=000231336.chk nprocshared=4 mem=3GB #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 000231336 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 14 14 14 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 16 16 17 17 18 10 11 25 9 12 10 12 12 30 31 6 7 19 20 8 21 22 9 23 24 9 10 13 26 27 14 15 16 28 17 29 18 32 18 33 34 1.3997 1.4857 1.0213 1.3513 1.3946 1.3835 1.3793 1.3919 1.0103 1.0092 1.555 1.5481 1.1019 1.102 1.4969 1.1051 1.1045 1.5024 1.1063 1.1062 1.4128 1.411 1.5106 1.1193 1.1149 1.4026 1.4015 1.3968 1.0929 1.3983 1.088 1.3992 1.089 1.3982 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 10 12 12 30 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 9 2 2 7 1 1 3 1 1 1 13 13 26 2 2 3 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 25 25 12 12 30 31 31 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 10 10 7 8 8 3 8 8 13 26 27 26 27 27 3 4 4 14 15 15 16 28 28 17 29 29 18 32 32 18 33 33 17 34 34 120.7499 115.4558 113.8282 114.5822 117.133 117.8107 118.1613 116.4406 107.6775 110.6097 110.6115 110.644 110.6152 106.7124 105.0384 110.9314 110.938 111.3103 111.5352 107.1543 104.5605 112.1721 112.1587 111.0546 111.0771 105.9448 110.9784 130.8205 118.1897 124.4183 123.8384 111.7429 118.6798 121.0628 120.0859 111.9643 109.9162 106.9638 110.3779 111.491 105.9006 126.1292 116.7686 117.0308 119.8098 120.3423 119.8474 119.9844 119.7045 120.3109 119.9603 120.3038 119.7355 120.1492 119.848 120.0028 120.1524 119.859 119.9886 119.906 120.0256 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 25 10 10 10 25 25 25 12 12 9 9 12 12 10 10 30 30 31 31 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 21 21 22 22 5 5 23 23 24 24 6 6 10 10 6 6 9 9 1 1 26 26 27 27 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 8 3 8 13 26 27 13 26 27 7 8 3 4 1 8 2 4 2 3 2 3 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 1 3 1 3 14 15 14 15 14 15 16 28 16 28 17 29 17 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 15.8883 -168.867 159.3862 -25.3691 89.4974 -33.5592 -148.0894 -54.5475 -177.6041 67.8656 179.2187 -1.0417 2.0718 -174.7498 174.4267 -0.8658 -1.1417 175.6724 -16.3695 166.5122 -164.9514 17.9304 0.4787 -119.8962 121.1266 121.4888 1.1139 -117.8633 -120.4974 119.1277 0.1505 -0.4168 -120.8591 120.0454 -121.4055 118.1522 -0.9434 120.5569 0.1147 -118.9809 -0.3666 -179.0893 119.7574 -58.9653 -120.6197 60.6576 179.9674 0.2002 -58.8481 121.3848 58.7868 -120.9803 -179.6604 0.1083 -0.757 179.0117 5.2221 -179.5995 -173.4247 1.7536 -79.3183 100.4279 43.4767 -136.777 160.8865 -19.3673 179.7651 -0.0652 0.0176 -179.8127 -179.8873 0.3545 -0.1412 -179.8994 0.0835 -179.9372 179.9127 -0.108 0.1642 -179.8133 179.9238 -0.0537 -0.0609 179.8965 179.9599 -0.0828 -0.0632 179.9795 179.9142 -0.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8874 LenP2D= 28898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.62D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00130 0.00183 0.00648 0.00988 0.01132 0.01262 0.01480 0.01529 0.01556 0.01802 0.01913 0.01977 0.02022 0.02085 0.02101 0.02109 0.02114 0.02118 0.02124 0.02193 0.02953 0.03310 0.03438 0.04904 0.04997 0.05219 0.05460 0.05626 0.05951 0.06508 0.07163 0.07407 0.08098 0.08361 0.09293 0.10079 0.10989 0.13788 0.15068 0.15581 0.15879 0.15987 0.15999 0.16005 0.16016 0.16023 0.21564 0.21848 0.21917 0.22032 0.22200 0.22972 0.23689 0.23876 0.24180 0.24854 0.24998 0.25538 0.25973 0.27220 0.27808 0.30811 0.31810 0.31874 0.32227 0.32498 0.32995 0.33021 0.33129 0.33268 0.33474 0.33568 0.34239 0.34655 0.34949 0.35007 0.35041 0.35428 0.38684 0.40857 0.41699 0.41889 0.44316 0.44590 0.45468 0.45612 0.45935 0.46030 0.46076 0.46213 0.46465 0.47632 0.49869 0.52090 0.54134 RFO step: Lambda=-7.63507041D-09. 1 2 3 0.00321747 0.00000369 0.00000000 0.00000193 0.00000041 0.00000041 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 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 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 2.61758 2.77705 1.92705 2.57660 2.60608 2.59247 2.58947 2.60704 1.91955 1.91875 2.96649 2.95030 2.08560 2.08863 2.86745 2.09815 2.09428 2.86860 2.08569 2.09411 2.66097 2.69348 2.88561 2.08882 2.09428 2.68180 2.67654 2.66723 2.07151 2.67327 2.07441 2.67569 2.07128 2.67067 2.07117 2.07084 2.16427 2.05151 2.06495 1.98426 2.04782 2.07029 2.08598 2.12692 1.85141 1.95736 1.90355 1.96423 1.90806 1.87852 1.79173 1.93698 1.94115 1.94349 1.98627 1.86559 1.80312 1.97645 1.95115 1.95528 1.91172 1.86684 1.94660 2.29736 2.03846 2.17299 2.17763 1.93222 2.05981 2.12181 2.10157 1.97794 1.83918 1.92039 1.93004 1.91315 1.87969 2.21638 2.03063 2.03618 2.10095 2.10701 2.07504 2.10391 2.08001 2.09926 2.10653 2.08603 2.09062 2.09832 2.09213 2.09273 2.09534 2.09287 2.09497 2.08722 2.09813 2.09784 0.00866 -3.13019 3.07347 -0.06537 2.02375 -0.08885 -2.11065 -1.04052 3.13006 1.10827 -3.11813 -0.00700 0.01014 -3.12923 3.12361 -0.02070 0.00360 -3.14023 -0.00069 -3.14029 -3.14068 0.00291 0.39827 -1.67984 2.52882 2.54912 0.47101 -1.60352 -1.65499 2.55009 0.47555 -0.39982 -2.51875 1.65419 -2.54634 1.61792 -0.49232 1.65044 -0.46849 -2.57873 -0.25325 2.93264 1.82030 -1.27700 -2.35290 0.83299 -2.91531 0.25303 -0.78216 2.38619 1.28644 -1.82840 -3.11326 0.00150 -0.00875 3.10600 -0.02587 3.11854 -3.12129 0.02311 -0.86544 2.29690 1.19513 -1.92572 -3.01822 0.14412 -3.11729 0.02114 0.00393 -3.14082 3.11605 -0.02480 -0.00510 3.13723 -0.00091 3.13726 -3.13931 -0.00113 0.00325 3.14068 -3.13909 -0.00166 -0.00100 -3.14056 -3.13918 0.00445 -0.00015 3.13941 -3.13758 0.00198 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 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-0.00024 -0.00031 -0.00030 -0.00029 -0.00036 -0.00036 0.00023 0.00023 0.00026 0.00027 0.00027 0.00029 0.00029 0.00029 0.00032 0.00012 0.00000 0.00015 0.00003 0.00015 0.00003 -0.00012 -0.00016 -0.00011 -0.00016 -0.00014 -0.00019 -0.00002 0.00003 0.00008 0.00013 0.00007 0.00004 -0.00005 -0.00009 -0.00126 -0.00122 -0.00135 -0.00131 -0.00121 -0.00118 0.00007 0.00006 0.00004 0.00002 -0.00004 0.00003 0.00000 0.00007 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00012 -0.00007 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 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-0.00330 -0.00341 -0.00231 -0.00215 -0.00225 -0.00003 0.00003 -0.00010 0.00004 0.00000 0.00000 0.00008 -0.00006 -0.00019 -0.00007 0.00008 0.00020 -0.00019 -0.00023 -0.00022 -0.00018 -0.00023 -0.00021 -0.00022 -0.00027 -0.00026 0.00018 0.00017 0.00022 0.00016 0.00016 0.00021 0.00022 0.00022 0.00027 0.00013 -0.00001 0.00015 0.00001 0.00016 0.00002 -0.00004 -0.00009 -0.00005 -0.00010 -0.00008 -0.00014 -0.00007 -0.00002 0.00004 0.00009 0.00009 0.00009 -0.00005 -0.00006 -0.00142 -0.00138 -0.00148 -0.00144 -0.00136 -0.00132 0.00004 0.00009 0.00001 0.00005 0.00003 0.00002 0.00006 0.00006 -0.00006 0.00000 -0.00011 -0.00005 -0.00008 -0.00005 -0.00008 -0.00004 0.00004 0.00000 -0.00002 -0.00006 0.00003 0.00008 0.00000 0.00004 2.61758 2.77709 1.92705 2.57665 2.60603 2.59242 2.58953 2.60705 1.91955 1.91876 2.96654 2.95031 2.08560 2.08863 2.86742 2.09814 2.09428 2.86858 2.08570 2.09411 2.66092 2.69353 2.88565 2.08882 2.09424 2.68179 2.67652 2.66722 2.07150 2.67329 2.07440 2.67569 2.07128 2.67067 2.07117 2.07084 2.16424 2.05147 2.06494 1.98427 2.04780 2.07032 2.08594 2.12693 1.85142 1.95736 1.90358 1.96423 1.90807 1.87847 1.79174 1.93698 1.94114 1.94352 1.98625 1.86559 1.80314 1.97643 1.95117 1.95528 1.91174 1.86681 1.94663 2.29732 2.03847 2.17299 2.17761 1.93225 2.05982 2.12178 2.10158 1.97801 1.83919 1.92026 1.92987 1.91324 1.87984 2.21639 2.03069 2.03611 2.10077 2.10715 2.07508 2.10390 2.08004 2.09925 2.10650 2.08604 2.09065 2.09831 2.09214 2.09273 2.09534 2.09288 2.09496 2.08724 2.09813 2.09782 0.00902 -3.12983 3.07269 -0.06616 2.02028 -0.09216 -2.11406 -1.04283 3.12792 1.10602 -3.11816 -0.00697 0.01004 -3.12918 3.12361 -0.02069 0.00368 -3.14029 -0.00088 -3.14036 -3.14060 0.00311 0.39808 -1.68007 2.52860 2.54894 0.47079 -1.60373 -1.65522 2.54982 0.47530 -0.39964 -2.51857 1.65442 -2.54617 1.61809 -0.49211 1.65066 -0.46827 -2.57847 -0.25312 2.93263 1.82045 -1.27698 -2.35274 0.83301 -2.91535 0.25294 -0.78221 2.38609 1.28635 -1.82854 -3.11333 0.00148 -0.00871 3.10609 -0.02578 3.11863 -3.12135 0.02306 -0.86686 2.29552 1.19365 -1.92716 -3.01957 0.14280 -3.11725 0.02122 0.00394 -3.14077 3.11608 -0.02479 -0.00503 3.13729 -0.00098 3.13726 -3.13941 -0.00118 0.00316 3.14063 -3.13916 -0.00170 -0.00096 -3.14056 -3.13919 0.00439 -0.00012 3.13948 -3.13758 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.013993 0.003219 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.774919e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 16 16 17 17 18 10 11 25 9 12 10 12 12 30 31 6 7 19 20 8 21 22 9 23 24 9 10 13 26 27 14 15 16 28 17 29 18 32 18 33 34 1.3852 1.4695 1.0198 1.3635 1.3791 1.3719 1.3703 1.3796 1.0158 1.0154 1.5698 1.5612 1.1037 1.1053 1.5174 1.1103 1.1082 1.518 1.1037 1.1082 1.4081 1.4253 1.527 1.1054 1.1082 1.4191 1.4164 1.4114 1.0962 1.4146 1.0977 1.4159 1.0961 1.4133 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 10 12 12 30 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 9 2 2 7 1 1 3 1 1 1 13 13 26 2 2 3 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 25 25 12 12 30 31 31 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 10 10 7 8 8 3 8 8 13 26 27 26 27 27 3 4 4 14 15 15 16 28 28 17 29 29 18 32 32 18 33 33 17 34 34 124.0034 117.5428 118.3128 113.6898 117.3315 118.6189 119.5176 121.8635 106.0777 112.1483 109.0654 112.5423 109.3235 107.631 102.6587 110.9807 111.2199 111.3538 113.8051 106.8904 103.311 113.2424 111.7927 112.0294 109.5337 106.9623 111.5321 131.6289 116.7953 124.5032 124.7692 110.7083 118.0184 121.5705 120.4109 113.3274 105.3775 110.0305 110.5834 109.6155 107.6986 126.9891 116.3464 116.6644 120.3756 120.7229 118.891 120.545 119.176 120.2788 120.6953 119.5207 119.7839 120.2251 119.87 119.9046 120.0541 119.9125 120.033 119.5889 120.2138 120.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 25 25 10 10 10 25 25 25 12 12 9 9 12 12 10 10 30 30 31 31 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 21 21 22 22 5 5 23 23 24 24 6 6 10 10 6 6 9 9 1 1 26 26 27 27 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 8 3 8 13 26 27 13 26 27 7 8 3 4 1 8 2 4 2 3 2 3 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 1 3 1 3 14 15 14 15 14 15 16 28 16 28 17 29 17 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 0.4959 -179.3465 176.0971 -3.7454 115.9521 -5.0909 -120.9312 -59.6175 179.3394 63.4992 -178.6556 -0.4012 0.5809 -179.2914 178.9697 -1.1859 0.206 -179.9221 -0.0395 -179.9253 -179.9477 0.1665 22.8192 -96.2475 144.8906 146.0538 26.9871 -91.8747 -94.8242 146.1091 27.2473 -22.908 -144.3135 94.7784 -145.8944 92.7001 -28.208 94.5631 -26.8423 -147.7504 -14.51 168.0281 104.2954 -73.1665 -134.8111 47.727 -167.0351 14.4978 -44.8142 136.7187 73.7075 -104.7596 -178.3764 0.0858 -0.5015 177.9606 -1.482 178.6792 -178.8369 1.3243 -49.586 131.6027 68.4758 -110.3355 -172.931 8.2577 -178.6077 1.2111 0.2252 -179.956 178.5366 -1.4211 -0.2921 179.7502 -0.0524 179.7519 -179.8692 -0.0649 0.186 179.9475 -179.8564 -0.0948 -0.0575 -179.9408 -179.8617 0.255 -0.0086 179.8747 -179.7698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230181 0.000000 2.394204 2.472962 0.000000 4.757329 2.372983 2.363244 0.000000 4.572577 3.725573 4.778609 5.981456 0.000000 3.114331 3.694311 3.864500 5.586446 1.555035 0.000000 4.856902 2.525597 4.266895 4.892890 1.548088 2.505339 0.000000 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15922 0.83104 0.82637 0.75473 0.99435 0.97244 1.12166 0.17789 0.13284 0.36589 1.15969 0.83040 0.87926 0.74322 1.03435 0.92096 0.99008 0.25538 -0.04225 0.30226 1.15963 0.83047 0.87003 0.74523 1.00632 1.02129 0.93000 0.20947 0.17601 0.19361 1.15912 0.83127 0.82846 0.73388 1.05252 0.96631 1.12341 0.25960 0.20289 0.41448 1.17429 0.81426 0.72397 0.61736 0.86516 0.89731 0.89768 0.11707 0.15700 0.17994 1.17424 0.81420 0.72213 0.65260 0.89137 0.87346 0.92022 0.16510 0.12307 0.21558 1.17424 0.81419 0.72537 0.63477 0.91227 0.85834 0.91824 0.17508 0.08657 0.19169 1.17422 0.81392 0.74470 0.37037 0.88613 0.88975 0.87046 0.03911 -0.02530 0.13724 1.17446 0.81385 0.77247 0.35999 0.87690 0.87742 0.79886 0.14017 -0.04017 0.19036 1.17440 0.81400 0.77248 0.29527 0.85749 0.89293 0.80091 0.07331 0.06162 0.08174 1.17427 0.81419 0.72459 0.73664 0.82909 0.89182 0.92963 0.08717 0.18919 0.21069 1.17447 0.81430 0.78161 0.26663 0.84954 0.85267 0.80952 0.27144 0.06982 0.17711 1.17438 0.81397 0.75870 0.35505 0.88564 0.79965 0.91412 -0.09916 0.12940 -0.20844 1.17436 0.81399 0.75407 0.54809 0.91575 0.79637 0.91614 0.16680 0.23372 0.05678 1.17437 0.81404 0.75224 0.53605 0.89444 0.80080 0.93473 0.07964 0.22552 0.22261 1.17439 0.81411 0.75596 0.51226 0.89079 0.78976 0.94047 0.00236 0.19244 0.16478 1.17439 0.81413 0.75600 0.50625 0.90561 0.79732 0.91869 0.15025 0.22305 -0.01885 1.17439 0.81415 0.75573 0.51959 0.90317 0.79517 0.92253 0.12155 0.19475 0.04311 0.51724 0.25570 0.51725 0.25518 0.51403 0.25396 0.51510 0.25888 0.51059 0.25012 0.51066 0.25122 0.50019 0.20480 0.50029 0.24308 0.51184 0.26728 0.51340 0.20838 0.52055 0.24177 0.49573 0.18826 0.49765 0.19266 0.51938 0.24940 0.51996 0.25168 0.51962 0.24816 1.0438 0.9849 1.1043 1.8108 -102.6841 -93.6897 -102.7291 2.7365 -0.1905 4.7458 -2.9831 6.0112 -3.0281 2.7365 -0.1905 4.7458 20.4476 -48.4309 17.5717 -43.9584 22.1556 6.0651 19.4394 -2.6725 -8.8524 -4.3648 -4971.7892 -1241.5820 -776.7404 364.7078 -184.7664 350.3360 -80.2714 -131.9328 -131.8284 -1039.8392 -929.0486 -344.8170 -6.9252 17.5049 89.8528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217001 0.000000 2.363480 2.460388 0.000000 4.703850 2.343887 2.340442 0.000000 4.583654 3.730877 4.759036 5.949572 0.000000 3.159011 3.732185 3.892590 5.599514 1.569799 0.000000 4.860059 2.551124 4.264782 4.890117 1.561232 2.501836 0.000000 2.453066 2.455947 2.427595 4.102199 2.410547 1.517390 2.408079 0.000000 3.700908 1.363479 2.755689 3.552697 2.415174 2.419442 1.517999 1.408124 0.000000 1.385162 2.832337 1.371875 3.587607 3.815734 2.684683 3.733709 1.425330 2.413285 0.000000 1.469549 5.164297 2.851470 5.001945 6.040844 4.628172 6.218860 3.826104 4.933537 2.520911 0.000000 3.603520 1.379076 1.370290 1.379586 4.655341 4.221878 3.746028 2.722668 2.296064 2.342214 4.221648 0.000000 2.503696 6.164140 3.914183 5.941897 6.777022 5.407140 7.125093 4.765186 5.900404 3.579101 1.527002 5.233807 0.000000 3.027715 6.003714 4.022931 5.850074 6.589588 5.421889 6.939333 4.766300 5.767988 3.751368 2.556816 5.166162 1.419145 0.000000 3.675379 7.536913 5.234838 7.222037 7.980803 6.542542 8.430875 6.048351 7.244473 4.885702 2.558845 6.577254 1.416362 2.441786 0.000000 4.381794 7.256952 5.381230 7.053574 7.649369 6.555532 8.100948 6.036325 7.012894 5.123242 3.856809 6.452738 2.458062 1.411437 2.820878 0.000000 4.856159 8.573130 6.342614 8.231010 8.880564 7.513333 9.414736 7.096901 8.274546 6.008076 3.861828 7.633588 2.460256 2.824273 1.414631 2.445043 0.000000 5.144989 8.454950 6.407443 8.161091 8.736560 7.522361 9.272008 7.095392 8.177639 6.110122 4.372225 7.583874 2.845437 2.451330 2.449691 1.415912 1.413258 0.000000 5.380875 4.629408 5.716363 6.890961 1.103653 2.233529 2.230833 3.335079 3.340892 4.724666 6.849687 5.609522 7.620259 7.518925 8.748072 8.559488 9.661593 9.579804 0.000000 4.950188 4.153555 5.147250 6.296502 1.105257 2.195302 2.191124 2.943816 2.949143 4.238080 6.364661 5.046483 6.878902 6.475297 8.092564 7.388984 8.845206 8.534409 1.782856 0.000000 3.392558 4.317919 4.351215 6.108896 2.223770 1.110294 3.069581 2.182235 3.065967 3.129652 4.801035 4.753662 5.730130 5.993830 6.734814 7.166015 7.800681 7.994070 2.431403 3.063528 0.000000 3.121959 4.530836 4.328985 6.225340 2.225274 1.108243 3.410179 2.210923 3.282352 3.031010 4.521267 4.860484 5.013327 4.928748 6.064127 5.916618 6.895511 6.834212 2.806978 2.382781 1.782124 0.000000 5.685624 2.826947 4.853055 5.100068 2.239547 3.420662 1.103700 3.263157 2.186164 4.500206 6.996755 4.129823 7.797976 7.443397 9.146901 8.522777 10.049486 9.774245 2.832083 2.410438 4.105062 4.173918 0.000000 5.397372 2.962273 4.758195 5.222741 2.224867 3.063994 1.108153 3.036716 2.158062 4.289783 6.731399 4.170760 7.790074 7.758045 9.054840 8.983336 10.128943 10.100513 2.447195 3.070799 3.267682 4.094172 1.777582 0.000000 1.019751 4.791083 3.274909 5.598137 4.320465 2.794145 4.915782 2.622247 4.011587 2.065163 2.149645 4.403364 2.835744 3.327146 3.814925 4.530573 4.904180 5.203679 4.998584 4.657865 2.928827 2.510013 5.786028 5.459206 0.000000 2.059826 4.750591 2.297558 4.155503 6.328777 5.053834 6.235575 3.962855 4.816112 2.540547 1.105358 3.609919 2.177239 2.928144 3.224038 4.236541 4.449611 4.859815 7.205555 6.674527 5.294156 5.121998 6.939677 6.717863 2.983509 0.000000 2.122133 5.871037 3.616827 5.701001 6.597218 5.105790 6.819590 4.454353 5.597416 3.242851 1.108243 4.952968 2.167063 3.460132 2.633397 4.623504 4.045178 4.860889 7.290287 7.038019 5.042129 5.035743 7.690497 7.198933 2.549085 1.787413 0.000000 2.801486 5.077132 3.334811 5.047119 5.826896 4.814454 6.059658 4.032823 4.886998 3.130304 2.749497 4.324183 2.175400 1.096194 3.433058 2.180373 3.920460 3.446029 6.821332 5.668678 5.525075 4.422370 6.480215 6.927892 3.211222 2.913126 3.812396 0.000000 3.950738 7.921802 5.579328 7.578856 8.368249 6.859543 8.805181 6.400097 7.622170 5.221805 2.760760 6.944727 2.177909 3.437294 1.097728 3.918602 2.179200 3.442589 9.061757 8.604879 6.880329 6.462914 9.606735 9.317976 4.066750 3.431697 2.372302 4.339907 0.000000 5.608836 2.501938 3.261001 1.015780 6.225708 6.112974 4.985275 4.678374 3.850384 4.403489 5.997227 2.068215 6.928493 6.765117 8.224328 7.930553 9.210688 9.084271 7.123393 6.555995 6.640090 6.813434 5.021766 5.236963 6.455392 5.169218 6.689794 5.904532 8.592871 0.000000 4.774496 3.271281 2.517978 1.015359 6.726740 6.199890 5.781557 4.682725 4.368087 3.883004 4.764997 2.077140 5.636560 5.618321 6.823811 6.777110 7.809078 7.792165 7.685849 7.060482 6.670571 6.733602 6.048428 6.129598 5.746122 3.785069 5.426032 4.940541 7.152405 1.775299 0.000000 5.068070 7.436272 5.815278 7.284012 7.795124 6.878298 8.231520 6.375210 7.221508 5.606735 4.731419 6.727099 3.448933 2.175888 3.916945 1.096073 3.438763 2.180286 8.732784 7.391363 7.612573 6.212726 8.520609 9.189451 5.208315 5.015115 5.591594 2.510032 5.014671 8.079656 7.065559 0.000000 5.782817 9.607357 7.337161 9.221898 9.842038 8.437824 10.421055 8.084169 9.294484 6.993538 4.736709 8.648856 3.450347 3.920279 2.179173 3.440001 1.096017 2.179232 10.576771 9.827740 8.646347 7.799096 11.087890 11.103731 5.774724 5.332204 4.725513 5.016460 2.506467 10.211897 8.757048 4.346772 0.000000 6.210316 9.417907 7.435243 9.108960 9.609594 8.451642 10.190071 8.080946 9.139620 7.147986 5.468045 8.569210 3.941277 3.444551 3.443862 2.183416 2.180847 1.095840 10.443241 9.325848 8.954532 7.702353 10.640428 11.056649 6.222995 5.933592 5.936304 4.352239 4.348665 10.006700 8.728348 2.513830 2.512997 0.000000 0.7721166 0.2093430 0.1849405 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8727 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -760.798448018595 -760.880755550119 -0.082307531523 -761.079319979060 -0.198564428942 -761.084491772348 -0.005171793287 -761.099890251068 -0.015398478720 -761.101774600415 -0.001884349347 -761.101915503352 -0.000140902938 -761.101932255403 -0.000016752051 -761.101883680018 0.000048575385 -761.101883548085 0.000000131933 -761.101884175435 -0.000000627351 -761.101884298107 -0.000000122672 -761.101884306193 -0.000000008087 -761.101884306860 -0.000000000667 -761.101884306977 -0.000000000117 -761.101884306986 -0.000000000009 -761.101884306994 -0.000000000008 -761.101884307 17 7.576437180003e+02 -4.242804168350e+03 1.487993328487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10659549e-01 3.87480400e-01 4.34475687e-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 7 7 7 7 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 -0.000645437 -0.009817477 -0.012345469 0.004429146 -0.019332128 -0.005303629 -0.004535673 0.002109315 -0.002360033 -0.003092094 0.005845252 0.008886024 -0.003767631 0.008678529 0.000325670 0.006765855 0.004172917 0.007680105 -0.008222986 0.000706118 -0.004670380 -0.009000522 0.001722954 -0.007178032 0.010262324 -0.004328334 0.004565583 -0.001786113 -0.010491700 0.004031691 -0.004514420 -0.011169321 0.013319263 0.000807197 0.011303378 0.000195690 -0.006384422 -0.004699698 0.009715674 -0.006910921 -0.004822175 -0.006746382 0.001847866 0.001543910 0.003795683 -0.001422650 -0.001896074 -0.009708690 0.008864818 0.005812733 0.003593967 0.008164819 0.002758405 -0.006316132 -0.000304042 0.000774889 0.000952985 0.000344936 0.001123330 -0.000232869 0.001294730 0.001395406 0.002546061 0.002629359 0.002609293 0.000794820 0.000413529 -0.001470484 -0.000141324 0.000361838 -0.001360105 -0.000254106 -0.002519839 0.002482942 0.002500272 -0.002552151 0.013053204 -0.000191032 0.000976943 0.001806131 -0.005121666 -0.001882396 -0.000968080 0.000635979 -0.000199653 0.000479085 0.006404777 -0.007031093 0.003258280 -0.005820758 0.009151870 -0.003743480 0.002677041 -0.000107403 -0.001191073 -0.004633102 0.004439733 0.002388557 0.001563713 0.004124486 0.001265504 -0.003161394 0.019332128 0.005603188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.111085017508 -761.111121764912 -0.000036747404 -761.111121834024 -0.000000069112 -761.111121883392 -0.000000049368 -761.111121917198 -0.000000033805 -761.111121919568 -0.000000002371 -761.111121919630 -0.000000000061 -761.111121919662 -0.000000000032 -761.111121920 8 7.573036853497e+02 -4.200742494414e+03 1.467148823922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.017988 -13.999322 -13.977500 -13.971531 -9.987001 -9.974050 -9.930332 -9.929582 -9.913664 -9.906422 -9.905440 -9.905093 -9.905066 -9.903318 -9.901639 -9.896537 -9.892857 -9.892328 -0.905510 -0.861121 -0.810565 -0.788082 -0.772784 -0.748199 -0.697095 -0.672775 -0.659513 -0.636003 -0.616731 -0.577620 -0.547393 -0.543400 -0.527849 -0.523244 -0.489143 -0.488092 -0.459857 -0.436497 -0.423475 -0.421376 -0.416124 -0.409571 -0.390795 -0.380099 -0.371271 -0.366727 -0.364209 -0.356025 -0.353751 -0.334206 -0.318959 -0.313210 -0.308534 -0.303476 -0.302171 -0.297523 -0.289957 -0.245172 -0.237347 -0.225531 -0.221922 -0.196978 -0.184651 -0.169564 -0.039128 -0.037410 -0.030845 -0.010576 0.056234 0.079963 0.090422 0.093496 0.097358 0.101096 0.110375 0.112647 0.124993 0.127028 0.132094 0.134731 0.142334 0.145782 0.154302 0.158439 0.162698 0.169585 0.172969 0.182642 0.186854 0.202128 0.217519 0.219240 0.221487 0.230433 0.241041 0.241540 0.251338 0.257314 0.261415 0.269035 0.275573 0.283132 0.288232 0.290597 0.298599 0.306750 0.317730 0.321744 0.323993 0.335248 0.342886 0.348369 0.352846 0.357061 0.361184 0.365104 0.369619 0.378869 0.393128 0.399035 0.399550 0.405490 0.408711 0.413974 0.417247 0.419546 0.423886 0.432037 0.440504 0.444338 0.451692 0.461982 0.477996 0.480012 0.493867 0.502280 0.520498 0.533207 0.540305 0.564969 0.584891 0.590323 0.593410 0.602243 0.613809 0.623079 0.633826 0.649722 0.657474 0.667561 0.705391 0.713599 0.725108 0.747345 0.750153 0.769628 0.803545 0.817072 0.836001 0.886096 0.897529 0.907116 0.915635 0.920895 0.942255 0.946446 0.951851 0.960361 0.977056 1.001197 1.008011 1.024545 1.043313 1.059829 1.089318 1.097020 1.122417 1.128258 1.139352 1.153526 1.180713 1.195842 1.205875 1.234773 1.276360 1.294274 1.307544 1.345060 1.372221 1.425261 1.459346 1.483684 1.522198 1.576124 22.307331 22.373228 22.480117 22.533795 22.558044 22.571877 22.607471 22.621450 22.643956 22.661527 22.685310 22.688220 22.777150 22.781878 31.471917 31.521222 31.573603 31.585339 22.045619 22.046028 22.045716 22.045995 15.958082 15.955913 15.957309 15.954324 15.955592 15.956014 15.955686 15.956043 15.955492 15.957909 15.954708 15.958787 15.952242 15.956773 1.814454 1.884746 1.859280 1.949217 1.584891 1.560773 1.594180 1.605204 1.642280 1.563953 1.615402 1.644151 1.541246 1.548113 1.497005 1.388230 1.446359 1.343810 1.062668 1.525830 1.473596 0.971863 1.502919 1.377093 1.388030 1.220377 1.191966 1.332611 1.253371 1.061197 1.337834 1.462386 1.073123 1.400862 1.315011 1.278962 1.191606 1.381112 1.354231 1.381740 1.805095 1.132902 1.294859 1.745407 1.873256 1.610407 1.433125 1.429545 1.718790 1.821556 1.253020 1.378652 1.226110 1.506899 1.452167 1.670599 1.170761 1.338898 1.308232 1.280706 1.122703 1.143257 1.229064 1.267216 1.426172 1.260911 1.386542 1.271716 1.340274 1.214671 1.326226 1.871652 0.954697 1.315747 1.415826 1.351636 1.494082 1.430748 1.404710 1.325959 1.627867 1.242079 1.612860 1.471919 1.760121 1.448467 1.564942 1.361106 1.528302 1.422665 1.825437 1.375227 1.898829 1.760757 1.427877 1.911532 1.853206 1.967457 1.758265 1.752754 1.543462 1.950965 1.893563 1.533580 2.012417 2.065709 1.793093 1.846494 1.740310 2.159095 2.039198 2.186801 2.471199 2.309966 2.709415 2.479857 1.927055 1.778328 1.825394 2.189686 1.958283 2.460272 2.237774 2.737071 2.621544 2.734342 2.195757 2.398984 2.863175 2.100993 1.983339 2.131012 2.629098 2.318456 2.337665 2.482486 2.205053 2.310739 2.629741 2.404443 2.784719 2.727958 2.845228 2.905295 2.888842 2.781963 3.172086 2.749758 2.909960 3.048481 3.022342 2.886956 2.923163 2.826999 2.849077 2.699395 2.549170 2.674661 2.675636 2.750862 2.727890 2.598001 2.613630 2.728418 2.627075 2.895265 2.902395 2.983195 2.781743 2.833299 3.329288 3.272435 3.309565 3.164131 3.758585 3.960685 57.408955 57.409309 57.399660 57.410478 57.406272 57.414868 57.413545 57.401533 57.393344 57.385801 57.394078 57.375895 57.382042 57.394891 80.072081 80.071413 80.071662 80.071144 7.573036853497D+02 PT5776S Wed Jan 3 14:03:49 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 N N N N 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 -0.336422 -0.073357 -0.142047 -0.571940 -0.444039 -0.551961 -0.490759 0.099403 0.035689 0.175859 -0.587272 -0.067097 0.476699 -0.376074 -0.434418 -0.237299 -0.226840 -0.244120 0.227065 0.227572 0.232013 0.226020 0.239289 0.238127 0.295009 0.256622 0.220877 0.278226 0.237676 0.316012 0.309693 0.231217 0.228357 0.232219 0.00000 -9.97405 -9.93033 -9.92958 -9.91366 -9.90642 -9.90544 -9.90509 -9.90507 -9.90332 -9.90164 -9.89654 -9.89286 -9.89233 -0.90551 -0.86112 -0.81056 -0.78808 -0.77278 -0.74820 -0.69710 -0.67278 -0.65951 -0.63600 -0.61673 -0.57762 -0.54739 -0.54340 -0.52785 -0.52324 -0.48914 -0.48809 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-1.73213 -2.10662 -1.20904 0.23607 0.76374 -0.15633 -0.33127 -1.18225 -1.81286 0.56301 0.15976 -0.08867 0.02018 0.00152 -0.11672 -0.02535 0.00085 0.00681 -0.04927 -0.00656 0.06508 0.03532 -0.01474 -0.03957 -0.00479 -0.00071 -0.00168 -0.00237 -0.00381 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15909 0.83119 0.81440 0.73740 0.98592 0.98040 1.15640 0.15762 0.16200 0.41117 1.15970 0.83039 0.87922 0.74578 1.05701 0.92912 0.96025 0.24738 -0.03115 0.30941 1.15959 0.83051 0.86965 0.72243 1.01855 1.01550 0.94084 0.18442 0.13653 0.25931 1.15906 0.83136 0.82138 0.72326 1.02844 0.96833 1.15963 0.22619 0.20641 0.47107 1.17433 0.81426 0.72456 0.63007 0.85241 0.88753 0.90328 0.10553 0.14623 0.20476 1.17428 0.81422 0.72107 0.66434 0.89027 0.86502 0.91029 0.17409 0.12202 0.20102 1.17427 0.81420 0.72475 0.64390 0.89996 0.84535 0.93116 0.14804 0.07314 0.23376 1.17422 0.81395 0.73992 0.39324 0.89575 0.88188 0.86309 -0.01486 -0.03971 0.18241 1.17446 0.81389 0.76934 0.37944 0.89624 0.87797 0.77260 0.11085 -0.04887 0.19949 1.17439 0.81399 0.77176 0.28685 0.86470 0.89691 0.79275 0.04193 0.03899 0.13672 1.17425 0.81419 0.72580 0.71151 0.83558 0.88987 0.93586 0.07214 0.16127 0.21509 1.17444 0.81428 0.78244 0.24450 0.86860 0.85819 0.80127 0.28966 0.04432 0.18418 1.17443 0.81401 0.75831 0.38479 0.90401 0.76807 0.90447 -0.16017 0.19594 -0.23754 1.17439 0.81404 0.75196 0.55729 0.93927 0.76589 0.90771 0.15171 0.22590 0.08173 1.17439 0.81407 0.75101 0.55566 0.91372 0.77237 0.92575 0.07299 0.25385 0.21861 1.17442 0.81413 0.75524 0.52513 0.91121 0.76177 0.92994 -0.04284 0.24247 0.16022 1.17442 0.81416 0.75578 0.51984 0.92984 0.76238 0.91027 0.12058 0.22968 0.00173 1.17442 0.81418 0.75542 0.53024 0.92703 0.76647 0.90832 0.09930 0.23898 0.02920 0.51551 0.26649 0.51508 0.25819 0.51181 0.26104 0.51350 0.27211 0.51121 0.25353 0.50990 0.25801 0.49738 0.19785 0.50195 0.22617 0.51441 0.26663 0.51470 0.23127 0.51619 0.25358 0.48960 0.18471 0.49079 0.18941 0.51615 0.25831 0.51626 0.25877 0.51597 0.25598 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 N N N N 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 -0.395580 -0.087097 -0.137340 -0.595134 -0.442958 -0.536622 -0.488515 0.110103 0.054572 0.181009 -0.535560 -0.061861 0.493677 -0.369897 -0.452414 -0.231708 -0.218681 -0.243565 0.217999 0.226730 0.227149 0.214396 0.235258 0.232089 0.304777 0.271881 0.218968 0.254033 0.230230 0.325695 0.319802 0.225548 0.224963 0.228051 0.00000 5.42446147e-01 4.04452132e-01 3.47065290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3788 1.0280 0.8822 1.9329 -103.9434 -95.9607 -100.7065 -0.5921 0.9847 2.4720 -3.7399 4.2428 -0.5029 -0.5921 0.9847 2.4720 54.0726 -48.9146 11.4705 -47.3162 11.1816 7.9655 16.2463 -2.0352 -9.4915 -17.2355 -5768.0700 -1232.6627 -584.1211 223.8061 -132.3479 327.4570 19.3596 -115.1364 -65.8095 -1232.9309 -1043.8058 -322.0213 -23.5331 15.9516 82.2568 0 -761.1111219 9.66E-9 7.467E-6 -2.7805078,3.1544312,-0.3739234,-0.4402112,0.732078,1.8378802 C01 [X(C14H16N4)] 0.5424461 0.4044521 0.3470653 @ 0.000006896 0.000002062 -0.000012375 0.000013121 -0.000017957 0.000002213 0.000020586 0.000009191 0.000013943 0.000004182 -0.000000162 -0.000004266 -0.000000994 -0.000000720 0.000004596 0.000005583 -0.000009718 0.000005782 0.000008750 -0.000004686 0.000002666 -0.000016579 0.000006795 -0.000005589 0.000002670 0.000021052 0.000013818 0.000000961 -0.000024024 -0.000002447 0.000001588 0.000008750 -0.000001792 -0.000035069 0.000010996 -0.000002068 0.000011124 0.000009631 -0.000000741 -0.000008129 -0.000008338 0.000002860 0.000000986 -0.000000322 0.000000993 -0.000002316 -0.000004555 -0.000006311 0.000002630 0.000002751 -0.000006387 -0.000005175 0.000003116 -0.000005683 -0.000001393 0.000001574 0.000000201 -0.000004422 0.000000637 0.000002105 0.000000182 0.000000932 -0.000000507 0.000000201 -0.000000787 -0.000000702 -0.000004410 -0.000000172 0.000003599 -0.000003199 -0.000001958 0.000001969 0.000000185 -0.000002147 0.000004806 -0.000002448 -0.000001921 -0.000000145 0.000004099 -0.000002207 -0.000000818 -0.000000533 0.000004994 0.000000025 0.000001258 0.000001460 -0.000005172 -0.000001635 -0.000005235 0.000004932 0.000002887 -0.000002916 0.000005077 -0.000001835 0.000000963 -0.000002533 0.000001209 0.000003026 -0.000006634 -0.000000961 -0.000000106 -0.000005415 224.1765999999999 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000231336 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4991.inp" -scrdir="/scratch/" chk=000231336-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231336 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 14 14 14 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000044 0.076840 0.029699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.1788575151 212 496 212 64 64 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 34 34 34 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 0 224.1765999999999 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217002 0.000000 2.363480 2.460389 0.000000 4.703850 2.343886 2.340442 0.000000 4.583654 3.730878 4.759036 5.949572 0.000000 3.159011 3.732186 3.892590 5.599515 1.569799 0.000000 4.860059 2.551124 4.264782 4.890117 1.561233 2.501836 0.000000 2.453066 2.455947 2.427595 4.102199 2.410547 1.517391 2.408079 0.000000 3.700908 1.363479 2.755689 3.552697 2.415175 2.419442 1.517999 1.408124 0.000000 1.385162 2.832337 1.371875 3.587607 3.815733 2.684683 3.733709 1.425330 2.413284 0.000000 1.469549 5.164297 2.851469 5.001944 6.040844 4.628172 6.218860 3.826103 4.933536 2.520911 0.000000 3.603521 1.379076 1.370290 1.379586 4.655342 4.221879 3.746028 2.722668 2.296063 2.342215 4.221648 0.000000 2.503695 6.164141 3.914182 5.941897 6.777022 5.407140 7.125093 4.765185 5.900404 3.579101 1.527001 5.233806 0.000000 3.027714 6.003715 4.022931 5.850074 6.589589 5.421889 6.939334 4.766301 5.767989 3.751368 2.556816 5.166163 1.419146 0.000000 3.675378 7.536913 5.234837 7.222037 7.980802 6.542542 8.430875 6.048350 7.244472 4.885701 2.558845 6.577254 1.416361 2.441786 0.000000 4.381793 7.256953 5.381230 7.053574 7.649369 6.555531 8.100949 6.036325 7.012894 5.123241 3.856808 6.452738 2.458063 1.411437 2.820877 0.000000 4.856159 8.573131 6.342614 8.231010 8.880565 7.513333 9.414736 7.096901 8.274547 6.008077 3.861829 7.633589 2.460257 2.824273 1.414632 2.445043 0.000000 5.144988 8.454950 6.407442 8.161091 8.736560 7.522360 9.272008 7.095391 8.177639 6.110122 4.372225 7.583875 2.845437 2.451329 2.449691 1.415912 1.413258 0.000000 5.380875 4.629409 5.716363 6.890961 1.103653 2.233529 2.230834 3.335079 3.340893 4.724666 6.849687 5.609522 7.620259 7.518926 8.748071 8.559488 9.661593 9.579804 0.000000 4.950188 4.153556 5.147250 6.296502 1.105258 2.195302 2.191125 2.943817 2.949144 4.238080 6.364661 5.046484 6.878902 6.475297 8.092564 7.388984 8.845206 8.534409 1.782856 0.000000 3.392558 4.317920 4.351215 6.108895 2.223770 1.110294 3.069581 2.182235 3.065967 3.129652 4.801035 4.753661 5.730130 5.993831 6.734814 7.166015 7.800682 7.994070 2.431403 3.063527 0.000000 3.121958 4.530837 4.328985 6.225341 2.225274 1.108243 3.410179 2.210923 3.282352 3.031009 4.521266 4.860485 5.013328 4.928748 6.064126 5.916618 6.895511 6.834212 2.806978 2.382781 1.782124 0.000000 5.685624 2.826947 4.853055 5.100068 2.239547 3.420662 1.103700 3.263158 2.186164 4.500206 6.996754 4.129824 7.797976 7.443398 9.146901 8.522777 10.049486 9.774244 2.832083 2.410438 4.105062 4.173918 0.000000 5.397372 2.962272 4.758195 5.222741 2.224867 3.063994 1.108153 3.036716 2.158062 4.289783 6.731398 4.170760 7.790074 7.758045 9.054840 8.983336 10.128944 10.100513 2.447196 3.070799 3.267683 4.094172 1.777582 0.000000 1.019751 4.791084 3.274909 5.598137 4.320465 2.794145 4.915782 2.622247 4.011587 2.065162 2.149644 4.403364 2.835743 3.327146 3.814925 4.530572 4.904181 5.203679 4.998584 4.657865 2.928827 2.510013 5.786028 5.459206 0.000000 2.059827 4.750592 2.297558 4.155503 6.328777 5.053835 6.235575 3.962855 4.816112 2.540548 1.105358 3.609920 2.177238 2.928144 3.224037 4.236541 4.449611 4.859815 7.205555 6.674527 5.294156 5.121998 6.939677 6.717863 2.983509 0.000000 2.122133 5.871038 3.616827 5.701001 6.597218 5.105791 6.819590 4.454353 5.597416 3.242851 1.108244 4.952968 2.167062 3.460132 2.633397 4.623504 4.045178 4.860889 7.290287 7.038019 5.042130 5.035743 7.690497 7.198933 2.549086 1.787413 0.000000 2.801485 5.077132 3.334810 5.047119 5.826896 4.814454 6.059658 4.032823 4.886998 3.130304 2.749496 4.324184 2.175399 1.096194 3.433057 2.180373 3.920459 3.446028 6.821332 5.668679 5.525075 4.422370 6.480215 6.927892 3.211221 2.913126 3.812396 0.000000 3.950739 7.921803 5.579328 7.578856 8.368249 6.859543 8.805182 6.400097 7.622170 5.221805 2.760760 6.944728 2.177909 3.437294 1.097728 3.918601 2.179201 3.442589 9.061757 8.604880 6.880329 6.462914 9.606736 9.317977 4.066750 3.431697 2.372302 4.339907 0.000000 5.608837 2.501938 3.261001 1.015780 6.225708 6.112975 4.985275 4.678374 3.850384 4.403490 5.997227 2.068215 6.928493 6.765117 8.224328 7.930554 9.210689 9.084271 7.123393 6.555996 6.640091 6.813434 5.021766 5.236963 6.455392 5.169218 6.689794 5.904533 8.592872 0.000000 4.774495 3.271281 2.517978 1.015359 6.726740 6.199890 5.781556 4.682724 4.368087 3.883004 4.764997 2.077140 5.636559 5.618321 6.823810 6.777110 7.809078 7.792165 7.685849 7.060482 6.670570 6.733602 6.048428 6.129598 5.746121 3.785069 5.426032 4.940541 7.152405 1.775299 0.000000 5.068070 7.436273 5.815278 7.284012 7.795124 6.878298 8.231521 6.375210 7.221509 5.606735 4.731420 6.727099 3.448934 2.175888 3.916945 1.096074 3.438763 2.180286 8.732785 7.391363 7.612573 6.212726 8.520609 9.189452 5.208315 5.015115 5.591594 2.510032 5.014672 8.079657 7.065559 0.000000 5.782817 9.607358 7.337161 9.221898 9.842039 8.437824 10.421055 8.084169 9.294485 6.993538 4.736709 8.648857 3.450348 3.920279 2.179173 3.440001 1.096017 2.179232 10.576771 9.827741 8.646347 7.799096 11.087890 11.103731 5.774724 5.332204 4.725513 5.016460 2.506467 10.211897 8.757048 4.346773 0.000000 6.210315 9.417907 7.435242 9.108960 9.609594 8.451641 10.190071 8.080946 9.139620 7.147986 5.468045 8.569210 3.941277 3.444551 3.443861 2.183416 2.180846 1.095840 10.443241 9.325848 8.954531 7.702353 10.640427 11.056649 6.222994 5.933592 5.936304 4.352239 4.348665 10.006700 8.728348 2.513830 2.512997 0.000000 C14H16N4 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 0 224.1765999999999 AuxInfo=1/0/N:18,16,17,5,14,15,6,7,11,13,8,9,10,12,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:34NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s1;s2s3s4;s11;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s1;s11;s11;s14;s15;s4;s4;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7721167 0.2093430 0.1849405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8727 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -760.820179542387 -760.900088732798 -0.079909190411 -761.087642363536 -0.187553630738 -761.090793233327 -0.003150869792 -761.109044631656 -0.018251398329 -761.110828756852 -0.001784125196 -761.110937712065 -0.000108955213 -761.110954516084 -0.000016804019 -761.111160564056 -0.000206047972 -761.111159967969 0.000000596086 -761.111161138134 -0.000001170165 -761.111161205332 -0.000000067198 -761.111161220440 -0.000000015108 -761.111161222145 -0.000000001705 -761.111161222243 -0.000000000098 -761.111161222269 -0.000000000026 -761.111161222278 -0.000000000009 -761.111161222 17 7.573034524699e+02 -4.200741786749e+03 1.467148315541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 4.38D+02 9.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.26D+02 2.02D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.61D-01 5.79D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.10D-04 8.17D-04. 71 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.40D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.88D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 8.16D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.605 -10.084 163.165 -14.692 3.442 137.847 410.033 -39.995 294.618 -47.845 16.127 270.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2174.100S Wed Jan 3 14:13:11 2018 -14.01800 -13.99934 -13.97753 -13.97154 -9.98703 -9.97408 -9.93033 -9.92961 -9.91365 -9.90642 -9.90543 -9.90509 -9.90506 -9.90332 -9.90163 -9.89653 -9.89287 -9.89232 -0.90552 -0.86113 -0.81057 -0.78809 -0.77278 -0.74820 -0.69710 -0.67277 -0.65951 -0.63601 -0.61673 -0.57763 -0.54740 -0.54340 -0.52785 -0.52325 -0.48915 -0.48810 -0.45986 -0.43650 -0.42348 -0.42138 -0.41613 -0.40957 -0.39079 -0.38011 -0.37127 -0.36673 -0.36422 -0.35602 -0.35375 -0.33421 -0.31895 -0.31321 -0.30853 -0.30348 -0.30217 -0.29752 -0.28996 -0.24518 -0.23736 -0.22553 -0.22192 -0.19699 -0.18467 -0.16957 -0.03912 -0.03741 -0.03085 -0.01059 0.05623 0.07994 0.09042 0.09350 0.09736 0.10108 0.11035 0.11265 0.12498 0.12702 0.13210 0.13472 0.14232 0.14578 0.15431 0.15843 0.16268 0.16958 0.17297 0.18264 0.18683 0.20211 0.21750 0.21922 0.22148 0.23042 0.24101 0.24152 0.25132 0.25728 0.26142 0.26891 0.27557 0.28309 0.28823 0.29062 0.29857 0.30667 0.31766 0.32170 0.32399 0.33524 0.34287 0.34833 0.35277 0.35707 0.36116 0.36509 0.36959 0.37870 0.39312 0.39898 0.39957 0.40547 0.40871 0.41394 0.41730 0.41954 0.42380 0.43203 0.44050 0.44432 0.45163 0.46196 0.47800 0.48001 0.49386 0.50229 0.52048 0.53320 0.54029 0.56494 0.58487 0.59031 0.59341 0.60223 0.61381 0.62310 0.63382 0.64972 0.65742 0.66754 0.70541 0.71359 0.72513 0.74734 0.75012 0.76962 0.80355 0.81708 0.83599 0.88608 0.89751 0.90712 0.91563 0.92091 0.94224 0.94643 0.95185 0.96036 0.97706 1.00119 1.00800 1.02459 1.04330 1.05982 1.08926 1.09702 1.12244 1.12825 1.13938 1.15355 1.18071 1.19583 1.20587 1.23471 1.27629 1.29427 1.30754 1.34506 1.37218 1.42518 1.45932 1.48370 1.52215 1.57607 22.30734 22.37321 22.48010 22.53380 22.55805 22.57188 22.60746 22.62146 22.64396 22.66153 22.68531 22.68822 22.77715 22.78186 31.47190 31.52121 31.57359 31.58532 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 N N N N 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 -0.395546 -0.086760 -0.136899 -0.594966 -0.442978 -0.536721 -0.488313 0.110534 0.054183 0.180486 -0.535572 -0.062474 0.493823 -0.369893 -0.452503 -0.231761 -0.218651 -0.243575 0.217985 0.226720 0.227167 0.214414 0.235241 0.232069 0.304783 0.271898 0.218952 0.254011 0.230230 0.325709 0.319815 0.225574 0.224956 0.228063 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 N N N N C C C C C C C C C C C C C C -0.090763 -0.086760 -0.136899 0.050559 0.001727 -0.095141 -0.021004 0.110534 0.054183 0.180486 -0.044722 -0.062474 0.493823 -0.115882 -0.222273 -0.006187 0.006305 -0.015512 0.00000 5.17619465e-01 -5.00621850e-01 -2.44335583e-01 2.41604584e+02 -1.00839353e+01 1.63165425e+02 -1.46920686e+01 3.44156316e+00 1.37847392e+02 -0.0003 -0.0002 0.0005 3.3417 5.1186 8.7894 15.5554 29.3829 35.5437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9442 29.2340 35.4813 99.5229 118.5834 144.2487 166.3378 206.1721 215.3300 232.3968 276.7653 287.4885 316.4301 403.2158 409.2185 423.3498 462.6830 484.0360 508.7372 512.6809 522.9645 554.0150 576.1700 608.1831 617.7598 634.5168 687.2162 692.9929 706.0569 751.4078 761.8573 774.4229 806.8475 832.2169 856.0303 890.4753 904.6074 911.6665 947.4568 955.4726 978.4289 989.8066 995.0100 1001.2671 1025.3729 1026.5690 1042.8841 1077.4216 1083.9971 1110.8059 1129.5776 1171.4034 1181.7265 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