Gaussian 09 GINC-KIMIK2028 CBGUSER 000223740 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.63629999999984 0 1 AuxInfo=1/0/N:15,20,13,11,9,7,8,10,12,18,16,14,17,19,1,2,5,4,6,3/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:42ClNNN2N2N2CCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s8;s9;s2s10;s11;s2s4;s13;s14;s3s6s16;s5s16;s1s4s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s15;s15;s15;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20065.inp" -scrdir="/scratch/" chk=000223740.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 000223740 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 35 14 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 1 1 1 1 1 1 34.9688527 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 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 3 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 20 20 20 19 12 14 35 5 17 20 14 19 18 17 19 8 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 15 33 34 16 36 37 38 17 18 39 40 41 42 1.7232 1.4893 1.3689 1.0133 1.3742 1.3903 1.4688 1.3822 1.3742 1.3533 1.381 1.3547 1.5345 1.5347 1.1073 1.1073 1.535 1.1081 1.1081 1.5344 1.1073 1.1073 1.5322 1.1083 1.1084 1.5353 1.107 1.107 1.1168 1.1168 1.527 1.1077 1.1077 1.4287 1.0959 1.0959 1.0959 1.4433 1.4338 1.0776 1.1062 1.1062 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 12 14 5 5 17 14 3 17 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 15 15 33 2 2 4 13 13 13 36 36 37 14 14 17 3 3 6 5 5 16 1 1 4 3 3 3 40 40 41 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 35 35 17 20 20 19 18 19 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 4 16 16 36 37 38 37 38 38 17 18 18 6 16 16 16 39 39 4 6 6 40 41 42 41 42 42 121.613 118.5435 119.8434 110.9125 121.5063 127.5813 117.8304 107.8057 112.6591 111.2943 109.9974 109.9987 109.7869 109.7863 105.8326 111.2884 109.8232 109.8208 109.9918 109.9925 105.7776 111.392 109.9306 109.9292 109.8371 109.8371 105.7615 110.3508 109.6402 109.6403 110.482 110.4799 106.1602 111.452 110.0076 110.0077 109.743 109.7429 105.7288 110.1931 109.0435 109.0459 111.2985 111.2963 105.8388 111.6946 109.8795 109.8805 109.6981 109.6976 105.8215 118.6996 121.797 119.5034 111.1654 111.6465 111.6476 107.3821 107.3811 107.385 116.4654 138.4233 105.1112 129.0673 106.129 124.8037 110.0417 122.3708 127.5875 114.961 116.301 128.738 110.6411 110.6412 109.7855 108.1412 108.79 108.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 35 35 35 12 12 35 35 17 20 5 5 20 20 5 5 5 17 17 17 19 19 14 14 3 3 19 19 17 17 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 33 33 33 34 34 34 2 2 4 4 14 14 18 18 14 14 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 5 5 17 17 17 17 20 20 20 20 20 20 14 14 19 19 18 18 17 17 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 31 32 10 31 32 4 16 4 16 18 18 6 16 6 16 40 41 42 40 41 42 2 16 1 6 16 39 3 16 1 4 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 17 18 17 18 3 6 3 6 5 39 5 39 179.828 -57.7347 57.3919 -0.193 122.2444 -122.6291 -0.0043 179.9954 -179.9831 0.0166 -0.0031 -179.9959 -179.9992 0.0016 -0.0069 179.9938 -59.8457 59.9851 -179.9317 120.1628 -120.0064 0.0768 -179.9972 0.0031 179.9968 -0.0022 0.0034 -179.9994 -179.9988 0.0003 -179.9985 0.0004 179.9704 57.9314 -57.9914 -58.1266 179.8345 63.9116 58.0672 -63.9717 -179.8945 179.9996 -58.014 58.0141 57.9745 179.9609 -64.011 -57.9741 64.0123 -179.9596 179.9894 -58.0973 58.0787 -58.0694 63.8439 -179.98 58.0508 179.964 -63.8599 179.9909 -58.0485 58.0304 57.9504 179.911 -64.01 -57.9703 63.9902 -179.9308 -179.9665 58.934 -58.8655 58.6187 -62.4808 179.7198 -58.553 -179.6525 62.548 179.9648 -58.0567 57.9862 57.8514 179.8299 -64.1272 -57.9218 64.0567 -179.9003 179.9467 -60.1646 60.0584 57.8638 177.7526 -62.0244 -57.9696 61.9191 -177.8579 179.9978 -0.0029 -0.0025 179.9968 -180.0 0.0007 0.0005 -179.9988 179.9982 0.0013 -0.0025 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 10496 LenP2D= 32409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.42D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00303 0.00307 0.00310 0.00311 0.00340 0.00409 0.00510 0.00782 0.01148 0.01280 0.01656 0.01701 0.01725 0.01794 0.01852 0.01903 0.01931 0.02104 0.02110 0.02171 0.03415 0.03416 0.03436 0.03442 0.03484 0.03574 0.04226 0.04770 0.04774 0.04778 0.04803 0.04822 0.04876 0.05341 0.05486 0.05569 0.07424 0.07688 0.08185 0.08377 0.08392 0.08397 0.08423 0.08426 0.09079 0.12102 0.12243 0.12247 0.12253 0.12274 0.12278 0.12622 0.14370 0.15493 0.16000 0.16000 0.16000 0.16003 0.16034 0.16109 0.16420 0.21362 0.21902 0.21907 0.21909 0.21911 0.21928 0.21949 0.23455 0.24197 0.24628 0.25000 0.25000 0.25042 0.25249 0.26111 0.28945 0.28966 0.29002 0.29016 0.29256 0.29617 0.30905 0.31892 0.31899 0.32099 0.32776 0.32781 0.32800 0.32812 0.32847 0.32850 0.32862 0.32885 0.32888 0.32888 0.32914 0.32924 0.32998 0.33010 0.33290 0.33921 0.34137 0.34312 0.34594 0.36029 0.36485 0.37424 0.39699 0.42005 0.44817 0.45412 0.46142 0.47926 0.48345 0.50790 0.51217 0.52741 0.54975 RFO step: Lambda=-9.91632138D-07. 1 2 0.00077389 0.00000037 0.00000014 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.44399 2.79112 2.58237 1.92821 2.64949 2.60869 2.76168 2.59891 2.55992 2.57748 2.59076 2.54109 2.91984 2.92059 2.09779 2.09781 2.92006 2.09637 2.09637 2.92043 2.09776 2.09776 2.91019 2.09743 2.09734 2.92163 2.09808 2.09809 2.09129 2.09115 2.91808 2.09602 2.09602 2.71834 2.08902 2.09083 2.09084 2.70579 2.70742 2.05791 2.08364 2.08365 2.08082 2.15290 2.06458 2.06570 1.94504 2.11004 2.22810 2.05540 1.84149 1.94416 1.97406 1.90881 1.90881 1.90652 1.90650 1.85536 1.97281 1.90742 1.90742 1.90821 1.90824 1.85610 1.97738 1.90740 1.90742 1.90678 1.90679 1.85402 1.95453 1.90566 1.90587 1.91380 1.91370 1.86824 1.97702 1.90878 1.90878 1.90557 1.90557 1.85408 1.92898 1.90554 1.90520 1.93302 1.93317 1.85628 1.97134 1.90496 1.90496 1.91223 1.91223 1.85445 2.05514 2.14759 2.08045 1.94671 1.93671 1.93671 1.88150 1.88150 1.87796 2.01479 2.43692 1.83148 2.21587 1.86477 2.20255 1.94200 2.06635 2.27484 2.00073 2.01344 2.26901 1.92453 1.92458 1.87972 1.90420 1.91539 1.91535 3.13767 -1.01516 1.00735 -0.00486 2.12550 -2.13517 -0.00045 3.14109 -3.14111 0.00043 -0.00016 -3.14159 -3.14157 0.00003 -0.00015 3.14145 -1.05155 1.05242 -3.14117 2.09023 -2.08899 0.00061 -3.14155 0.00009 3.14139 -0.00002 0.00023 -3.14155 -3.14146 0.00013 -3.14149 -0.00009 3.14104 1.01176 -1.01282 -1.01317 3.14073 1.11615 1.01210 -1.11719 3.14141 3.14142 -1.01123 1.01086 1.01116 -3.14148 -1.11940 -1.01152 1.11901 3.14110 3.14097 -1.01927 1.01801 -1.01337 1.10957 -3.13633 1.01211 3.13505 -1.11085 3.14142 -1.01202 1.01167 1.01053 3.14028 -1.11922 -1.01085 1.11889 -3.14060 3.14009 1.02597 -1.02931 1.02183 -1.09229 3.13562 -1.02464 -3.13875 1.08915 -3.14159 -1.00993 1.00994 1.01006 -3.14147 -1.12159 -1.01005 1.12161 3.14148 -3.14157 -1.04347 1.04351 1.01404 3.11214 -1.08406 -1.01400 1.08410 -3.11210 -3.14159 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0.00002 0.00000 0.00012 -0.00013 -0.00010 -0.00011 -0.00024 -0.00022 -0.00023 0.00027 0.00010 0.00054 -0.00040 -0.00057 -0.00013 0.00003 -0.00012 -0.00055 0.00039 -0.00003 -0.00004 0.00001 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00001 0.00008 0.00006 0.00002 0.00009 0.00003 0.00000 0.00007 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 0.00000 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00012 -0.00009 0.00003 0.00014 -0.00007 0.00001 0.00012 -0.00009 -0.00001 0.00006 -0.00009 0.00000 0.00007 -0.00008 -0.00002 0.00006 -0.00009 0.00005 -0.00006 0.00016 -0.00001 -0.00012 0.00010 0.00012 0.00000 0.00022 -0.00007 0.00011 0.00011 0.00029 -0.00023 -0.00010 -0.00035 -0.00022 0.00042 -0.00010 0.00059 0.00007 -0.00001 0.00026 -0.00008 -0.00005 -0.00020 -0.00038 -0.00025 0.00014 0.00013 -0.00043 0.00039 0.00029 -0.00010 -0.00013 0.00004 0.00004 -0.00024 0.00004 0.00004 -0.00016 0.00003 0.00003 -0.00042 0.00005 0.00004 -0.00014 0.00004 0.00004 -0.00002 -0.00003 -0.00023 0.00005 0.00005 -0.00046 0.00004 0.00005 0.00004 -0.00010 0.00023 0.00002 0.00002 0.00002 -0.00008 -0.00058 0.00000 0.00058 0.00050 -0.00073 0.00023 -0.00030 -0.00034 -0.00022 -0.00006 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00014 0.00003 0.00004 0.00007 0.00008 -0.00007 -0.00012 0.00004 0.00005 0.00001 0.00001 0.00002 -0.00035 0.00010 0.00012 0.00012 0.00013 -0.00010 -0.00008 0.00001 0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00020 -0.00020 0.00021 0.00023 -0.00006 -0.00008 0.00005 0.00005 0.00007 0.00007 -0.00016 -0.00006 0.00027 -0.00021 -0.00001 0.00013 0.00013 -0.00015 -0.00015 0.00004 0.00079 -0.00067 -0.00012 0.00075 -0.00024 -0.00051 0.00021 0.00069 -0.00089 -0.00001 -0.00043 0.00045 0.00003 0.00002 0.00016 -0.00001 -0.00011 -0.00010 -0.00025 -0.00011 -0.00041 -0.00030 -0.00016 -0.00046 -0.00011 0.00007 -0.00005 0.00013 0.00034 0.00025 -0.00011 0.00002 -0.00001 0.00012 -0.00013 -0.00011 -0.00011 -0.00024 -0.00022 -0.00023 0.00027 0.00010 0.00055 -0.00040 -0.00057 -0.00013 0.00003 -0.00012 -0.00055 0.00039 -0.00003 -0.00004 0.00001 -0.00005 -0.00006 -0.00001 0.00000 -0.00001 0.00003 0.00005 0.00001 0.00008 0.00006 0.00002 0.00009 0.00003 -0.00001 0.00006 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 0.00011 -0.00009 0.00003 0.00013 -0.00007 0.00001 0.00011 -0.00009 -0.00001 0.00006 -0.00008 0.00000 0.00007 -0.00007 -0.00002 0.00005 -0.00009 0.00006 -0.00005 0.00016 0.00000 -0.00011 0.00010 0.00011 0.00000 0.00022 -0.00007 0.00011 0.00011 0.00029 -0.00023 -0.00010 -0.00035 -0.00023 0.00042 -0.00010 0.00059 0.00007 3.44398 2.79138 2.58229 1.92816 2.64929 2.60831 2.76143 2.59905 2.56005 2.57705 2.59115 2.54138 2.91974 2.92047 2.09783 2.09785 2.91982 2.09641 2.09641 2.92027 2.09779 2.09779 2.90977 2.09748 2.09739 2.92149 2.09812 2.09813 2.09126 2.09112 2.91786 2.09607 2.09607 2.71788 2.08906 2.09088 2.09088 2.70569 2.70765 2.05794 2.08365 2.08366 2.08074 2.15232 2.06458 2.06628 1.94554 2.10931 2.22833 2.05511 1.84115 1.94395 1.97400 1.90883 1.90883 1.90652 1.90650 1.85538 1.97267 1.90746 1.90746 1.90828 1.90832 1.85603 1.97726 1.90744 1.90747 1.90679 1.90679 1.85404 1.95418 1.90576 1.90599 1.91392 1.91383 1.86814 1.97695 1.90879 1.90879 1.90561 1.90562 1.85406 1.92899 1.90534 1.90500 1.93324 1.93340 1.85622 1.97126 1.90501 1.90501 1.91229 1.91229 1.85429 2.05508 2.14786 2.08024 1.94670 1.93683 1.93684 1.88135 1.88135 1.87800 2.01558 2.43625 1.83136 2.21662 1.86453 2.20204 1.94220 2.06704 2.27394 2.00072 2.01301 2.26945 1.92457 1.92460 1.87988 1.90419 1.91529 1.91526 3.13742 -1.01527 1.00695 -0.00516 2.12533 -2.13563 -0.00056 3.14116 -3.14116 0.00055 0.00019 -3.14134 3.14150 0.00005 -0.00016 3.14157 -1.05168 1.05231 -3.14128 2.08999 -2.08920 0.00038 -3.14128 0.00019 -3.14125 -0.00041 -0.00035 3.14151 -3.14142 0.00001 3.14114 0.00030 3.14102 1.01172 -1.01282 -1.01322 3.14067 1.11613 1.01210 -1.11720 3.14145 3.14146 -1.01122 1.01094 1.01122 -3.14146 -1.11931 -1.01149 1.11901 3.14116 3.14103 -1.01923 1.01806 -1.01332 1.10961 -3.13629 1.01216 3.13509 -1.11081 3.14144 -1.01200 1.01168 1.01057 3.14032 -1.11919 -1.01085 1.11891 -3.14060 3.14010 1.02608 -1.02940 1.02186 -1.09216 3.13555 -1.02463 -3.13864 1.08906 3.14159 -1.00987 1.00987 1.01006 -3.14140 -1.12166 -1.01007 1.12166 3.14139 -3.14152 -1.04352 1.04367 1.01404 3.11203 -1.08396 -1.01389 1.08411 -3.11188 3.14152 -0.00015 0.00006 3.14157 3.14129 -0.00017 -0.00025 3.14148 -3.14114 0.00015 0.00038 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000049 0.004096 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.522103e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 20 20 20 19 12 14 35 5 17 20 14 19 18 17 19 8 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 15 33 34 16 36 37 38 17 18 39 40 41 42 1.8225 1.477 1.3665 1.0204 1.4021 1.3805 1.4614 1.3753 1.3547 1.3639 1.371 1.3447 1.5451 1.5455 1.1101 1.1101 1.5452 1.1094 1.1094 1.5454 1.1101 1.1101 1.54 1.1099 1.1099 1.5461 1.1103 1.1103 1.1067 1.1066 1.5442 1.1092 1.1092 1.4385 1.1055 1.1064 1.1064 1.4318 1.4327 1.089 1.1026 1.1026 1.1011 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 12 14 5 5 17 14 3 17 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 15 15 33 2 2 4 13 13 13 36 36 37 14 14 17 3 3 6 5 5 16 1 1 4 3 3 3 40 40 41 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 14 35 35 17 20 20 19 18 19 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 4 16 16 36 37 38 37 38 38 17 18 18 6 16 16 16 39 39 4 6 6 40 41 42 41 42 42 123.3522 118.2918 118.356 111.4428 120.8966 127.6606 117.7659 105.5098 111.3924 113.1056 109.3668 109.3669 109.2355 109.2345 106.3046 113.0338 109.2874 109.2871 109.3322 109.334 106.3465 113.2956 109.2861 109.2869 109.2502 109.2507 106.2277 111.9863 109.1865 109.1984 109.6524 109.6468 107.0422 113.2751 109.3651 109.3649 109.181 109.1813 106.2312 110.5224 109.1792 109.1599 110.7542 110.7626 106.3572 112.9494 109.1461 109.1459 109.5626 109.5626 106.2523 117.751 123.0478 119.2012 111.5383 110.9652 110.965 107.8019 107.8018 107.5994 115.439 139.6251 104.9359 126.9598 106.8432 126.197 111.2683 118.3931 130.3386 114.6335 115.3619 130.0046 110.2676 110.27 107.7003 109.1025 109.744 109.7417 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 14 35 35 35 12 12 35 35 17 20 5 5 20 20 5 5 5 17 17 17 19 19 14 14 3 3 19 19 17 17 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 33 33 33 34 34 34 2 2 4 4 14 14 18 18 14 14 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 5 5 17 17 17 17 20 20 20 20 20 20 14 14 19 19 18 18 17 17 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 31 32 10 31 32 4 16 4 16 18 18 6 16 6 16 40 41 42 40 41 42 2 16 1 6 16 39 3 16 1 4 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 17 18 17 18 3 6 3 6 5 39 5 179.7751 -58.1646 57.7171 -0.2783 121.782 -122.3363 -0.0258 179.971 -179.9723 0.0245 -0.009 -179.9998 180.0012 0.0016 -0.0087 179.9916 -60.2493 60.2991 -179.9757 119.7616 -119.69 0.0351 -179.9978 0.0053 -180.0119 -0.0009 0.013 180.0023 -179.9921 0.0074 180.0058 -0.0052 179.9686 57.9697 -58.0305 -58.0505 179.9506 63.9505 57.9888 -64.0101 179.9898 179.99 -57.9391 57.9178 57.9355 -179.9937 -64.1367 -57.9561 64.1148 179.9718 179.9645 -58.4 58.3278 -58.0618 63.5737 -179.6985 57.9899 179.6254 -63.6468 179.9901 -57.9846 57.9645 57.8993 179.9246 -64.1263 -57.9175 64.1078 -179.9431 179.9139 58.7839 -58.9749 58.5464 -62.5836 179.6576 -58.7074 -179.8373 62.4039 180.0003 -57.8648 57.8655 57.8723 -179.9927 -64.2625 -57.8716 64.2633 179.9936 -179.9988 -59.7863 59.7889 58.1002 178.3127 -62.112 -58.098 62.1145 -178.3103 180.0001 -0.015 -0.0031 179.9817 179.9959 -0.0037 0.0061 180.0064 -179.998 0.0144 -0.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.63629999999984 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6.016114 5.145738 3.943991 2.557570 5.136331 1.540004 6.486697 0.000000 12.169824 8.967267 13.690096 10.396299 13.359673 12.818624 3.965299 5.160832 2.582036 6.505996 1.546061 7.718341 0.000000 3.980850 1.366532 3.587052 1.375282 3.740745 2.865872 6.348873 5.048011 7.623309 3.786624 8.924133 2.503650 10.203763 0.000000 13.650001 10.214928 14.913657 11.783739 14.487534 14.182398 5.158035 6.502905 3.960550 7.735530 2.576156 9.046475 1.544183 11.496912 0.000000 4.530627 2.465895 2.258604 2.427138 2.308819 2.499660 7.507166 6.318188 8.866131 4.932763 10.087612 3.838061 11.431635 1.438486 12.662779 0.000000 3.929197 3.712027 1.380459 2.726073 2.299244 1.370972 8.759056 7.474629 10.049891 6.185428 11.338731 4.926087 12.630004 2.426703 13.913669 1.431842 0.000000 5.907158 3.282379 2.202000 3.844056 1.363943 3.608241 8.035769 7.041654 9.492322 5.542070 10.574500 4.757486 12.001021 2.694809 13.123636 1.432704 2.271620 0.000000 1.822479 3.575226 3.576378 1.354652 4.501282 1.344686 8.094287 6.624832 9.152296 5.684472 10.587089 4.173619 11.704746 2.337157 13.109852 2.708764 2.243347 4.088913 0.000000 5.667942 6.144727 1.461418 5.222790 2.491134 3.098272 11.195852 9.973324 12.537339 8.619878 13.776845 7.443671 15.109998 4.941378 16.352271 3.689728 2.550811 3.596178 4.413272 0.000000 9.264765 5.182256 9.787466 7.017568 9.331007 9.281759 1.110105 2.181123 2.179772 2.807558 2.810042 4.237599 4.252732 6.500668 5.275042 7.563803 8.860039 7.974600 8.362799 11.231549 0.000000 9.269695 5.181331 9.787407 7.020112 9.329358 9.284142 1.110111 2.181129 2.179764 2.807078 2.810191 4.237660 4.252722 6.501180 5.275115 7.563440 8.860872 7.972479 8.365905 11.232006 1.776688 0.000000 7.130618 4.148583 8.752455 5.274555 8.653731 7.683126 2.179535 1.109353 2.806920 2.180219 4.249625 2.783649 5.277712 5.210588 6.681615 6.533588 7.597215 7.361133 6.564618 10.114423 3.095689 2.535550 0.000000 7.124119 4.149130 8.751912 5.270833 8.654806 7.679843 2.179530 1.109352 2.807391 2.180242 4.249832 2.783105 5.278214 5.209417 6.681946 6.533394 7.595706 7.362714 6.560352 10.113333 2.535136 3.095692 1.775967 0.000000 9.549128 6.579211 11.262878 7.822512 11.062436 10.246696 2.180415 2.807054 1.110087 4.248043 2.179876 5.251966 2.809922 7.731242 4.249090 9.020261 10.140654 9.731172 9.107909 12.649138 3.095421 2.535002 2.577828 3.130968 0.000000 9.544092 6.579823 11.262812 7.820035 11.063748 10.244356 2.180426 2.806900 1.110086 4.248273 2.179882 5.251760 2.810073 7.730669 4.249196 9.020449 10.139785 9.732838 9.104851 12.648605 2.535174 3.095425 3.129953 2.578176 1.775760 0.000000 7.222414 2.721617 7.223191 4.745529 6.796480 6.843500 2.807432 2.178747 4.247920 1.109914 5.278844 2.180188 6.685774 4.033541 7.815759 5.016033 6.326099 5.449681 6.060299 8.664847 3.135288 2.579477 2.530565 3.094378 4.438446 4.782689 0.000000 7.216834 2.722785 7.222828 4.742083 6.797947 6.840409 2.807030 2.178866 4.248055 1.109866 5.278607 2.180081 6.685907 4.032497 7.815639 5.016086 6.324712 5.451875 6.056377 8.663909 2.579579 3.133722 3.094432 2.531241 4.782598 4.439432 1.784872 0.000000 11.528972 7.724254 12.362553 9.452820 11.889096 11.784886 2.812506 4.253277 2.181492 5.280064 1.110259 6.671258 2.179660 9.034686 2.801876 10.131731 11.418826 10.529928 10.795684 13.807743 2.583680 3.135678 4.786398 4.444702 3.096349 2.536377 5.462130 5.163254 0.000000 11.533079 7.723568 12.362435 9.454757 11.887672 11.786793 2.812348 4.253276 2.181493 5.279717 1.110261 6.671290 2.179666 9.035026 2.801876 10.131390 11.419441 10.528185 10.798157 13.808058 3.135177 2.583667 4.444894 4.786581 2.536495 3.096355 5.163134 5.460991 1.776079 0.000000 4.867123 2.116648 6.303218 2.779027 6.388965 5.132896 4.252916 2.809001 5.275558 2.191839 6.686169 1.106662 7.817694 2.802595 9.196134 4.167768 5.092751 5.204934 4.060649 7.613633 4.790216 4.450185 2.577414 3.127668 5.155204 5.451098 2.546055 3.105049 7.042044 6.815429 0.000000 4.859216 2.116346 6.300780 2.772566 6.388178 5.127636 4.253675 2.810606 5.277265 2.191891 6.687262 1.106589 7.819423 2.799435 9.197416 4.165785 5.089290 5.204842 4.054201 7.610654 4.449646 4.790920 3.130985 2.578619 5.454006 5.156765 3.105146 2.544852 6.815578 7.043096 1.771724 0.000000 12.034104 9.092660 13.799530 10.385969 13.535244 12.816804 4.250165 5.275538 2.807814 6.681996 2.178396 7.792632 1.109166 10.281456 2.182140 11.548345 12.699125 12.187555 11.666999 15.199633 4.784205 4.442408 5.156594 5.454270 2.578767 3.130878 6.805305 7.034517 3.093371 2.533222 7.733949 7.936701 0.000000 12.030176 9.093241 13.799634 10.384209 13.536490 12.815053 4.250269 5.275540 2.807817 6.682270 2.178395 7.792604 1.109167 10.281156 2.182140 11.548642 12.698572 12.189056 11.664714 15.199345 4.442672 4.784290 5.453472 5.157110 3.130652 2.578935 7.034655 6.806163 2.533208 3.093376 7.934208 7.735684 1.774574 0.000000 5.953066 1.020363 4.826243 3.268186 4.358687 4.834338 5.036203 4.087057 6.494139 2.558950 7.585288 2.156678 9.001054 2.057437 10.144691 2.653530 4.056572 3.000927 4.389523 6.285752 5.030760 5.027509 4.513426 4.516325 6.770190 6.772537 2.541734 2.546833 7.583569 7.581277 2.879380 2.881777 9.198986 9.200871 0.000000 14.344566 11.138573 15.854995 12.600823 15.476433 15.022274 6.098061 7.357340 4.780274 8.665825 3.539662 9.914447 2.204526 12.392244 1.105464 13.598345 14.816862 14.113726 13.908379 17.283246 6.264697 6.264710 7.459528 7.459992 4.937454 4.937597 8.785099 8.785168 3.818339 3.818351 10.011032 10.012658 2.530377 2.530364 11.122204 0.000000 13.931631 10.318131 14.972222 11.979687 14.488587 14.346415 5.316180 6.720366 4.283000 7.855677 2.842579 9.217079 2.198019 11.621309 1.106422 12.737492 14.017702 13.128676 13.314470 16.417780 5.198834 5.495621 7.069112 6.841335 4.813253 4.471816 7.980942 7.778393 2.615163 3.163939 9.493830 9.326673 3.108257 2.548038 10.184019 1.787203 0.000000 13.935053 10.317635 14.972146 11.981236 14.487438 14.348004 5.316116 6.720379 4.283009 7.855463 2.842598 9.217118 2.198018 11.621593 1.106423 12.737241 14.018225 13.127296 13.316497 16.418067 5.495372 5.198839 6.841266 7.069443 4.471779 4.813356 7.778286 7.980231 3.163975 2.615184 9.326079 9.495113 2.548021 3.108257 10.182328 1.787203 1.785671 0.000000 6.821963 3.388510 3.228642 4.538098 2.111605 4.654979 7.672771 6.857082 9.181055 5.315565 10.142693 4.829340 11.617641 3.235089 12.650576 2.293126 3.344112 1.089001 5.001131 4.550834 7.531144 7.527457 7.265810 7.268852 9.489838 9.492725 5.104754 5.108929 10.037761 10.034806 5.382901 5.384342 11.859927 11.862422 2.786210 13.674275 12.608282 12.605946 0.000000 6.364883 6.698325 2.113735 5.898656 2.802289 3.844124 11.706295 10.523574 13.069336 9.145861 14.277355 8.023653 15.629660 5.552582 16.845725 4.267662 3.256575 3.994454 5.128761 1.102612 11.783216 11.647158 10.610192 10.758709 13.138451 13.259036 9.067953 9.242439 14.342334 14.230731 8.119236 8.310270 15.684252 15.785495 6.768492 17.789899 16.940757 16.845888 4.847849 0.000000 6.364114 6.698072 2.113770 5.898185 2.802665 3.843519 11.704636 10.522824 13.068241 9.144590 14.275516 8.023459 15.628336 5.552256 16.843785 4.267464 3.256232 3.994659 5.128181 1.102619 11.644769 11.781178 10.759309 10.609221 13.258722 13.137610 9.241242 9.065464 14.228341 14.340086 8.313206 8.116797 15.784676 15.683312 6.768462 17.788299 16.843471 16.938502 4.848166 1.796457 0.000000 4.961330 6.351326 2.080078 5.028841 3.376811 2.654340 11.391624 10.078791 12.657468 8.821346 13.968801 7.521792 15.239456 5.045099 16.541990 4.005093 2.640001 4.272102 3.994444 1.101121 11.489397 11.490799 10.147970 10.145878 12.711810 12.710390 8.946317 8.944393 14.050543 14.051675 7.595732 7.591856 15.281404 15.280365 6.658619 17.432671 16.649473 16.650451 5.308720 1.802365 1.802345 0.000000 0.6431953 0.0742172 0.0667921 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= 230 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 10416 LenP2D= 32214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.41D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1278.91020028558 -1278.98682600752 -0.076625721936 -1279.27395986677 -0.287133859249 -1279.28658052329 -0.012620656519 -1279.31238069543 -0.025800172145 -1279.31504765823 -0.002666962801 -1279.31521132651 -0.000163668271 -1279.31523208033 -0.000020753827 -1279.31523424253 -0.000002162201 -1279.31546614693 -0.000231904402 -1279.31546606564 0.000000081291 -1279.31546613598 -0.000000070333 -1279.31546650264 -0.000000366660 -1279.31546651990 -0.000000017260 -1279.31546652117 -0.000000001277 -1279.31546652126 -0.000000000087 -1279.31546652125 0.000000000013 -1279.31546652 17 1.274244176338e+03 -6.060422859947e+03 1.975496581544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21906727e+00 -1.27330821e+00 8.75587758e-03 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 17 7 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 1 1 1 1 1 1 0.002175233 0.039450346 -0.000246941 -0.004414328 0.019010873 -0.000129797 0.001428081 0.022228504 -0.000131517 0.002811667 -0.004669737 0.000027498 0.006200673 -0.026264386 0.000162203 0.002181143 -0.008781867 0.000052199 0.000238234 0.005701458 -0.000024412 0.000545593 -0.003823047 0.000020400 -0.000184271 -0.005711000 0.000018841 0.003154945 0.002812192 -0.000020137 -0.001207332 0.005753727 -0.000025119 0.008770861 0.000228671 -0.000012688 -0.001097573 -0.000204724 0.000006843 0.001200982 0.004272548 -0.000016913 -0.006062861 0.002195380 -0.000012559 0.012777812 0.001531502 -0.000023836 -0.012613158 0.006791895 -0.000025793 -0.001604996 0.018122639 -0.000118681 -0.005778334 -0.046467399 0.000288206 0.003595487 -0.000413965 -0.000003713 0.000079499 0.000096557 -0.001921782 0.000077795 0.000102430 0.001927934 0.000097536 -0.000691941 0.001230154 0.000102612 -0.000698423 -0.001218549 0.000036669 -0.000144501 0.001876890 0.000036065 -0.000151642 -0.001873037 0.000371842 0.000828749 0.001696357 0.000382569 0.000833993 -0.001694884 0.000038382 -0.000078676 -0.002193855 0.000035249 -0.000067783 0.002190551 -0.000287336 -0.004408127 -0.004389012 -0.000260102 -0.004420829 0.004453754 0.000901496 -0.000086530 0.001155945 0.000900482 -0.000089764 -0.001151181 0.000481484 -0.005293235 0.000033808 -0.006156423 0.003215367 -0.000014214 0.000578075 -0.003780653 -0.005693083 0.000570796 -0.003751825 0.005714647 0.000231270 -0.009883128 0.000060713 -0.002459181 0.000340779 -0.000915363 -0.002444556 0.000347672 0.000915312 -0.005432078 -0.003982096 0.000024813 0.046467399 0.007402001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.32367948399 -1279.32368655865 -0.000007074661 -1279.32368451101 0.000002047643 -1279.32368742018 -0.000002909171 -1279.32368757873 -0.000000158556 -1279.32368758201 -0.000000003273 -1279.32368758538 -0.000000003375 -1279.32368758554 -0.000000000161 -1279.32368758557 -0.000000000029 -1279.32368758555 0.000000000022 -1279.32368759 10 1.274002979131e+03 -6.041714622312e+03 1.966233632567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692443 -14.084701 -14.045791 -14.040554 -14.014356 -14.008357 -10.017513 -10.009046 -9.986356 -9.944378 -9.942376 -9.939346 -9.931687 -9.912822 -9.902653 -9.896708 -9.892057 -9.890476 -9.889673 -9.881328 -9.171511 -6.997436 -6.983992 -6.982617 -0.979725 -0.930095 -0.886664 -0.822416 -0.784102 -0.772193 -0.741229 -0.723801 -0.714399 -0.685246 -0.659819 -0.639470 -0.610316 -0.596113 -0.582569 -0.552150 -0.542706 -0.523627 -0.515101 -0.510660 -0.487609 -0.469643 -0.447169 -0.440118 -0.437865 -0.423772 -0.408320 -0.407552 -0.404029 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-0.01301 -0.00220 -0.02928 -0.15530 0.02403 0.00021 -0.02948 -0.00534 -0.00139 0.00003 -0.00087 -0.00060 -0.00712 0.04275 0.01448 -0.01307 0.01741 -0.00088 -0.00433 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|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 0.74385 1.22400 0.97487 1.00983 1.09580 0.90608 1.80394 1.78166 1.80169 0.22699 0.22892 0.22789 0.94128 0.65417 0.90418 0.95810 0.56448 0.96944 1.15911 0.83116 0.82115 0.72413 0.95851 0.97847 1.18153 0.09843 0.15817 0.46804 1.15925 0.83096 0.83332 0.71507 0.98753 0.92206 1.14280 0.10202 0.08127 0.39845 1.15963 0.83043 0.87605 0.72971 1.06091 0.97980 0.92285 0.10110 0.02060 0.31832 1.16011 0.83000 0.91489 0.81649 0.97659 0.93720 0.89180 0.06973 0.11995 0.29569 1.15969 0.83038 0.88119 0.73590 1.08894 0.93977 0.91905 0.16579 -0.05472 0.29771 1.17431 0.81422 0.72333 0.62112 0.85821 0.87794 0.91588 0.04745 0.14330 0.20194 1.17430 0.81423 0.72327 0.62142 0.85372 0.87945 0.92181 0.04118 0.13511 0.20213 1.17431 0.81422 0.72367 0.61967 0.85828 0.87792 0.91593 0.04606 0.14136 0.20099 1.17428 0.81420 0.72073 0.63974 0.86154 0.87945 0.92125 0.07531 0.16091 0.20408 1.17432 0.81424 0.72480 0.61256 0.85825 0.87695 0.91425 0.04012 0.13945 0.19828 1.17432 0.81424 0.73408 0.62441 0.78728 0.87702 0.96842 0.03509 0.08491 0.23318 1.17431 0.81428 0.72442 0.60770 0.85229 0.87958 0.91719 0.04730 0.14147 0.19815 1.17439 0.81404 0.77597 0.24435 0.88903 0.88516 0.77919 -0.00900 0.02800 0.18018 1.17426 0.81436 0.72493 0.68451 0.88346 0.89945 0.91611 0.16774 0.19877 0.23190 1.17417 0.81401 0.74320 0.43773 0.89972 0.90343 0.86958 -0.04251 -0.06933 0.26119 1.17429 0.81406 0.76929 0.24716 0.88141 0.87518 0.83437 0.07950 -0.05562 0.20444 1.17433 0.81413 0.75867 0.54561 0.86016 0.93456 0.81638 0.11420 0.15561 0.24399 1.17440 0.81430 0.76538 0.53481 0.89144 0.81611 0.81685 0.32003 -0.00613 0.22623 1.17422 0.81438 0.73677 0.70106 0.75043 0.98278 0.96896 0.07444 0.20103 0.20715 0.51362 0.29424 0.51362 0.29433 0.51310 0.28697 0.51310 0.28693 0.51344 0.29492 0.51344 0.29490 0.51289 0.27885 0.51288 0.27840 0.51352 0.29837 0.51352 0.29839 0.51140 0.24777 0.51136 0.24748 0.51412 0.29002 0.51412 0.29001 0.49596 0.18410 0.51132 0.27184 0.51094 0.27932 0.51094 0.27933 0.51290 0.22697 0.50912 0.24361 0.50912 0.24361 0.50480 0.23085 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 Cl N 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 H H H H H H -0.017165 -0.378700 -0.172720 0.000597 -0.012457 0.036297 -0.377687 -0.366609 -0.372410 -0.451487 -0.353213 -0.332951 -0.356686 0.238691 -0.695493 0.008803 0.175904 -0.417647 -0.353416 -0.611213 0.192143 0.192059 0.199931 0.199971 0.191633 0.191661 0.208256 0.208714 0.188112 0.188087 0.240830 0.241158 0.195859 0.195869 0.319941 0.216841 0.209738 0.209730 0.260134 0.247273 0.247268 0.264356 0.00000 -1.34403445e+00 -1.44070163e+00 1.13848945e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4162 -3.6619 0.0289 5.0081 -122.7461 -140.9278 -128.0793 -7.1409 0.0418 0.0795 7.8383 -10.3434 2.5051 -7.1409 0.0418 0.0795 133.8174 -76.6537 0.8481 -45.5751 -33.8181 0.3574 9.0746 -19.3422 0.4566 0.4518 -17745.6987 -2103.6889 -190.4022 -423.0357 0.8955 -157.5820 6.7296 0.4047 6.4917 -3761.0726 -3101.4276 -368.9892 4.4371 -0.0250 -61.0149 0 -1279.3236876 1.874E-9 8.496E-5 5.8275878,-7.6900819,1.8624942,-5.3090922,0.0310547,0.059116 C01 [X(C14H22Cl1N5)] -1.3440344 -1.4407016 0.0113849 @ 0.000019481 -0.000021650 0.000009124 0.000111682 -0.000113315 -0.000006002 -0.000346038 0.000042503 -0.000009212 -0.000106142 0.000084120 0.000006657 0.000007616 -0.000019174 0.000022379 0.000096617 0.000119345 0.000007751 -0.000005716 0.000025940 0.000000167 0.000045620 -0.000027394 0.000000255 -0.000001699 -0.000037261 0.000000301 0.000058783 0.000069154 -0.000001692 0.000001709 0.000041861 -0.000000110 -0.000217624 0.000066991 -0.000002969 -0.000024403 -0.000069023 -0.000000154 0.000028457 -0.000247122 0.000015079 0.000122302 0.000036032 0.000000797 -0.000054763 0.000470019 0.000012635 0.000191065 -0.000255518 -0.000001659 0.000421846 -0.000102296 -0.000028600 -0.000102924 0.000024333 -0.000030766 -0.000095578 -0.000072321 -0.000000569 -0.000000378 -0.000009145 -0.000021619 -0.000000809 -0.000009845 0.000021336 -0.000001559 0.000013061 0.000012874 -0.000001866 0.000013551 -0.000012575 -0.000001537 0.000008653 0.000019934 -0.000002430 0.000009149 -0.000019577 -0.000002832 -0.000021232 0.000010053 -0.000001626 -0.000021063 -0.000009620 0.000003447 -0.000014204 -0.000019351 0.000003521 -0.000014295 0.000019066 0.000023239 -0.000011993 -0.000019493 0.000025452 -0.000010403 0.000023723 0.000002440 0.000022499 0.000011585 0.000002236 0.000023404 -0.000010818 -0.000041734 0.000009369 0.000002850 -0.000026231 0.000013248 -0.000000250 -0.000015806 -0.000019604 -0.000034034 -0.000016445 -0.000019544 0.000033601 -0.000089585 0.000046814 -0.000002308 -0.000000562 0.000007219 0.000001752 -0.000001662 0.000004839 -0.000000258 -0.000005564 -0.000035699 -0.000000283 273.63629999999984 AuxInfo=1/0/N:15,20,13,11,9,7,8,10,12,18,16,14,17,19,1,2,5,4,6,3/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:42ClNNN2N2N2CCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s8;s9;s2s10;s11;s2s4;s13;s14;s3s6s16;s5s16;s1s4s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s15;s15;s15;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000223740 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.63629999999984 0 1 AuxInfo=1/0/N:15,20,13,11,9,7,8,10,12,18,16,14,17,19,1,2,5,4,6,3/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:42ClNNN2N2N2CCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s8;s9;s2s10;s11;s2s4;s13;s14;s3s6s16;s5s16;s1s4s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s15;s15;s15;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000223740-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 000223740 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 35 14 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 1 1 1 1 1 1 34.9688527 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 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 3 2 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 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 (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| 0.000451 0.000083 0.023618 0.006916 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.523067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.1543370580 252 580 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 273.63629999999984 AuxInfo=1/0/N:15,20,13,11,9,7,8,10,12,18,16,14,17,19,1,2,5,4,6,3/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:42ClNNN2N2N2CCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s8;s9;s2s10;s11;s2s4;s13;s14;s3s6s16;s5s16;s1s4s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s15;s15;s15;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.024148 0.000000 5.147123 4.724289 0.000000 2.685998 2.347124 4.091038 0.000000 6.227489 4.558314 1.402050 4.643622 0.000000 2.688683 4.230418 2.461922 2.446480 3.625760 0.000000 8.888933 5.056927 9.761070 6.744563 9.394880 9.087027 0.000000 7.351325 3.857540 8.572737 5.287552 8.370437 7.679776 1.545111 0.000000 9.716051 6.400245 11.124484 7.832116 10.842825 10.245043 1.545512 2.578798 0.000000 6.732824 2.479507 7.189203 4.332715 6.886541 6.577631 2.577495 1.545229 3.960132 0.000000 11.227255 7.638775 12.339786 9.249982 11.937473 11.630192 2.581882 3.962751 1.545428 5.159376 0.000000 5.198434 1.476999 6.069174 2.818985 6.016114 5.145738 3.943991 2.557569 5.136331 1.540003 6.486697 0.000000 12.169824 8.967267 13.690095 10.396299 13.359673 12.818623 3.965298 5.160832 2.582036 6.505996 1.546060 7.718340 0.000000 3.980849 1.366533 3.587051 1.375282 3.740744 2.865872 6.348874 5.048011 7.623309 3.786624 8.924133 2.503651 10.203763 0.000000 13.650001 10.214927 14.913657 11.783739 14.487533 14.182398 5.158035 6.502905 3.960550 7.735530 2.576156 9.046475 1.544183 11.496913 0.000000 4.530627 2.465894 2.258604 2.427138 2.308819 2.499660 7.507166 6.318187 8.866131 4.932762 10.087611 3.838061 11.431634 1.438485 12.662778 0.000000 3.929197 3.712027 1.380459 2.726073 2.299244 1.370972 8.759056 7.474629 10.049891 6.185428 11.338731 4.926088 12.630003 2.426703 13.913669 1.431842 0.000000 5.907158 3.282379 2.202000 3.844056 1.363943 3.608241 8.035769 7.041654 9.492323 5.542071 10.574500 4.757486 12.001021 2.694810 13.123636 1.432704 2.271620 0.000000 1.822479 3.575227 3.576377 1.354652 4.501281 1.344686 8.094287 6.624831 9.152296 5.684472 10.587089 4.173619 11.704746 2.337157 13.109852 2.708764 2.243347 4.088913 0.000000 5.667942 6.144727 1.461419 5.222790 2.491134 3.098272 11.195852 9.973323 12.537339 8.619879 13.776845 7.443672 15.109997 4.941378 16.352271 3.689729 2.550812 3.596178 4.413272 0.000000 9.264765 5.182256 9.787466 7.017569 9.331007 9.281760 1.110104 2.181123 2.179771 2.807558 2.810041 4.237599 4.252731 6.500669 5.275041 7.563803 8.860040 7.974600 8.362799 11.231550 0.000000 9.269695 5.181331 9.787407 7.020112 9.329358 9.284142 1.110111 2.181129 2.179764 2.807078 2.810190 4.237660 4.252721 6.501181 5.275114 7.563440 8.860872 7.972480 8.365906 11.232007 1.776689 0.000000 7.130618 4.148583 8.752454 5.274555 8.653731 7.683126 2.179535 1.109353 2.806920 2.180219 4.249625 2.783649 5.277712 5.210588 6.681615 6.533588 7.597215 7.361133 6.564618 10.114423 3.095689 2.535550 0.000000 7.124118 4.149129 8.751911 5.270833 8.654806 7.679843 2.179530 1.109352 2.807391 2.180241 4.249831 2.783105 5.278214 5.209417 6.681946 6.533394 7.595706 7.362714 6.560351 10.113333 2.535136 3.095692 1.775966 0.000000 9.549128 6.579211 11.262877 7.822512 11.062436 10.246696 2.180415 2.807054 1.110087 4.248042 2.179876 5.251965 2.809922 7.731242 4.249090 9.020260 10.140654 9.731173 9.107908 12.649138 3.095420 2.535001 2.577828 3.130968 0.000000 9.544092 6.579823 11.262811 7.820035 11.063747 10.244356 2.180425 2.806900 1.110086 4.248272 2.179882 5.251760 2.810073 7.730668 4.249196 9.020448 10.139784 9.732838 9.104851 12.648605 2.535173 3.095425 3.129953 2.578175 1.775761 0.000000 7.222414 2.721617 7.223190 4.745530 6.796480 6.843500 2.807432 2.178747 4.247920 1.109915 5.278844 2.180188 6.685773 4.033541 7.815758 5.016033 6.326099 5.449682 6.060299 8.664848 3.135288 2.579477 2.530564 3.094377 4.438445 4.782689 0.000000 7.216834 2.722785 7.222828 4.742083 6.797947 6.840409 2.807031 2.178866 4.248055 1.109867 5.278607 2.180081 6.685907 4.032497 7.815639 5.016085 6.324712 5.451875 6.056377 8.663909 2.579579 3.133723 3.094432 2.531240 4.782598 4.439431 1.784872 0.000000 11.528971 7.724253 12.362552 9.452820 11.889096 11.784886 2.812506 4.253277 2.181492 5.280064 1.110259 6.671257 2.179660 9.034686 2.801876 10.131731 11.418826 10.529929 10.795684 13.807743 2.583680 3.135679 4.786398 4.444702 3.096350 2.536377 5.462130 5.163254 0.000000 11.533078 7.723568 12.362435 9.454757 11.887672 11.786793 2.812348 4.253276 2.181493 5.279717 1.110262 6.671290 2.179666 9.035027 2.801876 10.131390 11.419440 10.528186 10.798157 13.808059 3.135177 2.583666 4.444894 4.786581 2.536495 3.096355 5.163134 5.460991 1.776079 0.000000 4.867123 2.116648 6.303217 2.779028 6.388965 5.132896 4.252916 2.809000 5.275558 2.191839 6.686169 1.106663 7.817694 2.802596 9.196134 4.167767 5.092751 5.204935 4.060649 7.613633 4.790216 4.450186 2.577414 3.127668 5.155204 5.451098 2.546055 3.105049 7.042045 6.815429 0.000000 4.859216 2.116347 6.300779 2.772566 6.388178 5.127636 4.253676 2.810606 5.277265 2.191891 6.687262 1.106589 7.819424 2.799435 9.197416 4.165784 5.089289 5.204842 4.054201 7.610654 4.449647 4.790921 3.130985 2.578619 5.454006 5.156765 3.105146 2.544852 6.815578 7.043097 1.771725 0.000000 12.034104 9.092660 13.799530 10.385970 13.535244 12.816804 4.250165 5.275538 2.807814 6.681996 2.178397 7.792631 1.109166 10.281456 2.182140 11.548344 12.699125 12.187555 11.666999 15.199633 4.784205 4.442407 5.156594 5.454270 2.578767 3.130879 6.805305 7.034517 3.093372 2.533222 7.733949 7.936701 0.000000 12.030176 9.093241 13.799634 10.384209 13.536490 12.815054 4.250269 5.275540 2.807817 6.682270 2.178395 7.792604 1.109167 10.281157 2.182140 11.548641 12.698572 12.189057 11.664715 15.199346 4.442671 4.784290 5.453472 5.157110 3.130653 2.578936 7.034655 6.806163 2.533208 3.093376 7.934208 7.735685 1.774574 0.000000 5.953066 1.020363 4.826243 3.268187 4.358687 4.834338 5.036203 4.087056 6.494139 2.558951 7.585287 2.156678 9.001053 2.057438 10.144691 2.653530 4.056573 3.000928 4.389523 6.285752 5.030760 5.027509 4.513426 4.516325 6.770189 6.772536 2.541734 2.546833 7.583569 7.581276 2.879381 2.881778 9.198986 9.200871 0.000000 14.344566 11.138573 15.854994 12.600824 15.476433 15.022274 6.098061 7.357340 4.780275 8.665825 3.539662 9.914447 2.204526 12.392245 1.105464 13.598345 14.816862 14.113727 13.908379 17.283246 6.264697 6.264710 7.459529 7.459992 4.937454 4.937598 8.785099 8.785168 3.818339 3.818351 10.011033 10.012658 2.530378 2.530364 11.122204 0.000000 13.931630 10.318131 14.972221 11.979687 14.488587 14.346415 5.316179 6.720366 4.283000 7.855677 2.842578 9.217078 2.198019 11.621310 1.106422 12.737491 14.017702 13.128676 13.314470 16.417780 5.198834 5.495621 7.069112 6.841335 4.813252 4.471816 7.980941 7.778393 2.615163 3.163939 9.493830 9.326673 3.108257 2.548038 10.184019 1.787204 0.000000 13.935052 10.317635 14.972146 11.981236 14.487439 14.348004 5.316116 6.720380 4.283010 7.855463 2.842599 9.217118 2.198018 11.621594 1.106423 12.737241 14.018225 13.127297 13.316497 16.418068 5.495372 5.198839 6.841266 7.069443 4.471779 4.813357 7.778286 7.980232 3.163976 2.615184 9.326080 9.495114 2.548021 3.108257 10.182328 1.787203 1.785671 0.000000 6.821963 3.388510 3.228642 4.538098 2.111604 4.654979 7.672772 6.857082 9.181056 5.315566 10.142693 4.829340 11.617641 3.235089 12.650576 2.293126 3.344111 1.089001 5.001131 4.550834 7.531145 7.527458 7.265810 7.268852 9.489838 9.492725 5.104754 5.108929 10.037762 10.034806 5.382902 5.384342 11.859928 11.862422 2.786210 13.674276 12.608282 12.605947 0.000000 6.364883 6.698325 2.113736 5.898656 2.802289 3.844124 11.706296 10.523574 13.069337 9.145862 14.277355 8.023654 15.629660 5.552582 16.845725 4.267663 3.256576 3.994454 5.128761 1.102612 11.783217 11.647159 10.610192 10.758710 13.138452 13.259035 9.067954 9.242440 14.342334 14.230731 8.119236 8.310270 15.684253 15.785495 6.768492 17.789900 16.940757 16.845889 4.847848 0.000000 6.364115 6.698072 2.113771 5.898185 2.802665 3.843519 11.704636 10.522824 13.068242 9.144590 14.275516 8.023459 15.628336 5.552256 16.843785 4.267465 3.256232 3.994659 5.128181 1.102619 11.644770 11.781179 10.759309 10.609221 13.258722 13.137610 9.241243 9.065465 14.228342 14.340086 8.313207 8.116797 15.784676 15.683313 6.768463 17.788299 16.843471 16.938503 4.848166 1.796457 0.000000 4.961331 6.351327 2.080078 5.028841 3.376811 2.654340 11.391624 10.078791 12.657469 8.821347 13.968801 7.521793 15.239456 5.045099 16.541990 4.005094 2.640001 4.272101 3.994444 1.101122 11.489398 11.490799 10.147970 10.145878 12.711810 12.710390 8.946318 8.944393 14.050544 14.051675 7.595732 7.591856 15.281405 15.280365 6.658620 17.432672 16.649473 16.650451 5.308720 1.802365 1.802345 0.000000 C14H22ClN5 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 0 273.63629999999984 AuxInfo=1/0/N:15,20,13,11,9,7,8,10,12,18,16,14,17,19,1,2,5,4,6,3/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2/rA:42ClNNN2N2N2CCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s8;s9;s2s10;s11;s2s4;s13;s14;s3s6s16;s5s16;s1s4s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s15;s15;s15;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6431953 0.0742172 0.0667921 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= 14196 NPrTT= 70610 LenC2= 10416 LenP2D= 32214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.41D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 228 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1278.93612450049 -1279.00677786019 -0.070653359700 -1279.28108152485 -0.274303664663 -1279.29122193803 -0.010140413182 -1279.32039495987 -0.029173021843 -1279.32320167787 -0.002806717991 -1279.32339322327 -0.000191545406 -1279.32341630952 -0.000023086251 -1279.32341922064 -0.000002911116 -1279.32368456322 -0.000265342585 -1279.32368457296 -0.000000009735 -1279.32368467584 -0.000000102885 -1279.32368491550 -0.000000239654 -1279.32368492152 -0.000000006019 -1279.32368492202 -0.000000000502 -1279.32368492212 -0.000000000098 -1279.32368492209 0.000000000027 -1279.32368492 17 1.274002966206e+03 -6.041714655840e+03 1.966233667654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228911. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.67D+02 1.58D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.36D+02 4.29D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.60D-01 1.36D-01. 125 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.05D-03 5.03D-03. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.56D-07 5.63D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.39D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.932 8.441 217.577 -0.082 0.004 116.771 436.647 18.213 421.982 -0.236 0.066 196.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.600S Sun Dec 3 06:22:48 2017 -100.69244 -14.08470 -14.04579 -14.04055 -14.01435 -14.00836 -10.01751 -10.00905 -9.98636 -9.94438 -9.94237 -9.93935 -9.93169 -9.91282 -9.90265 -9.89671 -9.89206 -9.89048 -9.88967 -9.88133 -9.17151 -6.99744 -6.98399 -6.98262 -0.97973 -0.93009 -0.88666 -0.82242 -0.78410 -0.77219 -0.74123 -0.72380 -0.71440 -0.68525 -0.65982 -0.63947 -0.61032 -0.59611 -0.58257 -0.55215 -0.54271 -0.52363 -0.51510 -0.51066 -0.48761 -0.46964 -0.44717 -0.44012 -0.43786 -0.42377 -0.40832 -0.40755 -0.40403 -0.39047 -0.38983 -0.37984 -0.37679 -0.36395 -0.36145 -0.35149 -0.35120 -0.33590 -0.33017 -0.32013 -0.31530 -0.29942 -0.29935 -0.28542 -0.28394 -0.27817 -0.27664 -0.27024 -0.26950 -0.26161 -0.24871 -0.24159 -0.23591 -0.21736 -0.20337 -0.07608 -0.04218 -0.01260 -0.00568 0.03398 0.07240 0.07568 0.08120 0.08554 0.09200 0.09479 0.09807 0.10354 0.10982 0.11250 0.12042 0.12490 0.12993 0.14331 0.14516 0.15305 0.15458 0.15539 0.15572 0.16312 0.16749 0.17580 0.17692 0.18301 0.18997 0.19116 0.19436 0.19617 0.20256 0.20816 0.21668 0.21731 0.22215 0.22846 0.23493 0.23571 0.23892 0.24359 0.24390 0.25690 0.26220 0.26893 0.27619 0.27978 0.28546 0.29623 0.29639 0.29716 0.29918 0.30545 0.30606 0.31494 0.31934 0.33035 0.33155 0.33470 0.34209 0.35674 0.36398 0.37415 0.37538 0.38713 0.39022 0.40100 0.40523 0.41396 0.42801 0.43598 0.44454 0.45027 0.45363 0.46896 0.48346 0.48949 0.49559 0.50534 0.51508 0.52116 0.52505 0.53151 0.55367 0.55496 0.56639 0.56729 0.57095 0.60475 0.60873 0.62671 0.65320 0.66697 0.67136 0.68984 0.70325 0.70593 0.71214 0.73816 0.74539 0.76156 0.79877 0.82080 0.83141 0.85773 0.86987 0.88377 0.91140 0.92265 0.94588 0.94996 0.95868 0.96244 0.97177 0.98277 0.99667 1.00268 1.00483 1.03668 1.04040 1.05409 1.05881 1.08176 1.08873 1.09598 1.10120 1.10761 1.10899 1.13353 1.13837 1.15361 1.16232 1.16304 1.17686 1.17871 1.19534 1.20498 1.23460 1.23773 1.30853 1.36123 1.37410 1.43139 1.45700 1.46406 1.51701 1.56321 5.88678 5.91222 5.91795 8.83704 22.32109 22.43705 22.48366 22.53919 22.54177 22.56055 22.57808 22.59706 22.61111 22.63866 22.66089 22.67401 22.68247 22.71216 31.43932 31.48103 31.48820 31.52947 31.55333 217.74104 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 Cl N 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 H H H H H H -0.017156 -0.378703 -0.172721 0.000607 -0.012436 0.036329 -0.377688 -0.366608 -0.372406 -0.451499 -0.353222 -0.332928 -0.356672 0.238647 -0.695498 0.008860 0.175868 -0.417678 -0.353437 -0.611230 0.192142 0.192059 0.199930 0.199971 0.191631 0.191661 0.208256 0.208714 0.188112 0.188087 0.240825 0.241153 0.195857 0.195867 0.319936 0.216841 0.209739 0.209731 0.260144 0.247279 0.247273 0.264365 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 Cl N N N N N C C C C C C C C C C C C C C -0.017156 -0.058767 -0.172721 0.000607 -0.012436 0.036329 0.006513 0.033293 0.010886 -0.034529 0.022977 0.149050 0.035052 0.238647 -0.059187 0.008860 0.175868 -0.157534 -0.353437 0.147686 0.00000 1.38260516e+00 -1.40368053e+00 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