Gaussian 09 GINC-KIMIK2080 CBGUSER 000269710 EM64L-G09RevD.01 27-Feb-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 222.1805999999999 0 1 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26881.inp" -scrdir="/scratch/" chk=000269710.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 000269710 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 5 6 7 8 9 12 7 19 20 8 21 22 10 11 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 18 37 38 39 1.5021 1.502 1.501 1.5006 1.4964 1.4453 1.1534 1.5418 1.1135 1.1108 1.543 1.1107 1.1136 1.54 1.54 1.4939 1.1128 1.1109 1.1122 1.1125 1.4131 1.4048 1.0966 1.0963 1.0989 1.0965 1.0962 1.099 1.3905 1.0891 1.398 1.0867 1.4071 1.0889 1.4 1.0887 1.4945 1.0989 1.0995 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 7 8 1 1 1 7 7 19 1 1 1 8 8 21 1 1 1 10 10 11 2 2 2 4 4 23 2 2 2 5 5 25 2 2 13 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 17 17 17 37 37 38 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 6 8 9 9 7 19 20 19 20 20 8 21 22 21 22 22 10 11 12 11 12 12 4 23 24 23 24 24 5 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 18 18 37 38 39 38 39 39 108.6373 113.418 113.4656 110.0784 113.0745 115.603 109.0337 112.3972 109.341 109.7511 108.8319 107.4177 109.0697 109.3837 112.4142 108.7857 109.7151 107.4014 109.8278 109.8007 111.9475 109.347 107.9328 107.9224 109.1433 111.9682 109.0977 109.88 109.3266 107.3786 108.829 108.4831 112.8256 109.0636 109.6207 107.9513 116.7559 123.8623 119.2614 112.6243 111.3395 110.3852 107.2071 107.4067 107.6505 112.6329 111.3405 110.3794 107.2097 107.4017 107.6487 120.1685 119.717 120.1009 120.0899 121.0286 118.881 120.6523 119.6577 119.6885 120.7463 119.2325 120.0207 119.0787 119.9022 121.0187 111.3759 111.0755 112.7182 107.3093 107.0352 107.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 3 3 12 12 6 6 13 13 -1 -2 179.9689 estimate D2E/DX2|estimate D2E/DX2 180.0172 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 2 2 14 14 2 2 13 13 9 9 33 33 9 9 34 34 13 13 35 35 14 14 36 36 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 10 11 12 10 11 12 4 23 24 4 23 24 5 25 26 5 25 26 13 14 13 14 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 18 16 18 15 18 15 18 37 38 39 37 38 39 61.6802 -60.2456 -179.4399 -171.1608 66.9134 -52.2809 -62.0535 179.0763 59.863 170.8147 51.9445 -67.2688 177.9426 57.67 -62.178 -57.4693 -177.7418 62.4101 59.8133 -62.0681 179.2142 -169.2048 68.9138 -49.8038 -59.9667 -178.5108 61.9334 170.3998 51.8557 -67.7001 68.3959 -115.6313 -163.4393 12.5336 -60.3603 62.7741 -179.6193 63.1527 -173.7129 -56.1062 -179.5575 -56.4231 61.1835 60.9827 179.1613 -62.8443 -179.7747 -61.5961 56.3984 -62.5517 55.6269 173.6213 66.8433 -172.6993 -53.1972 -172.6092 -52.1519 67.3502 -55.4523 65.0051 -175.4929 -66.9397 172.5928 53.0962 172.4963 52.0288 -67.4678 55.3328 -65.1347 175.3687 176.0989 -2.5611 -0.0682 -178.7282 -175.378 4.8718 0.4999 -179.2503 -0.2325 -179.7977 178.4224 -1.1428 -0.6387 179.6133 179.1168 -0.6312 0.101 -179.6755 179.666 -0.1105 0.3357 -179.8904 -179.9184 -0.1445 -56.2596 63.2951 -176.587 123.9683 -116.4769 3.641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9895 LenP2D= 31910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00286 0.00451 0.00499 0.00565 0.00601 0.00718 0.00801 0.01073 0.01544 0.01668 0.01808 0.01946 0.02056 0.02076 0.02099 0.02101 0.02113 0.02136 0.02556 0.04029 0.04403 0.04677 0.04935 0.05185 0.05321 0.05363 0.05399 0.05599 0.05622 0.05740 0.05788 0.06008 0.06042 0.07171 0.07189 0.07832 0.08142 0.08637 0.08751 0.08872 0.08966 0.09153 0.09242 0.10058 0.12618 0.14906 0.15035 0.15507 0.15953 0.15999 0.16000 0.16000 0.16003 0.16011 0.16017 0.16037 0.16059 0.16102 0.16193 0.17261 0.17672 0.20342 0.21770 0.21918 0.22404 0.22982 0.23830 0.25011 0.26683 0.27543 0.28141 0.28454 0.28727 0.29390 0.30615 0.30902 0.32049 0.32109 0.32240 0.32268 0.32298 0.32349 0.32516 0.32540 0.32625 0.33454 0.33725 0.33746 0.33802 0.33838 0.33857 0.34001 0.34028 0.34099 0.34229 0.34812 0.34938 0.34956 0.35326 0.35554 0.37796 0.38977 0.39763 0.42365 0.42508 0.44678 0.45225 0.48009 0.48180 1.20203 RFO step: Lambda=-2.29231214D-07. 1 2 0.00084430 0.00000030 0.00000085 0.00000084 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.81946 2.81751 2.83729 2.79506 2.78213 2.68789 2.25798 2.90527 2.10936 2.08207 2.91022 2.08193 2.10926 2.93855 2.93780 2.84905 2.10744 2.08067 2.08616 2.10923 2.69840 2.69283 2.08201 2.08422 2.08639 2.08197 2.08419 2.08624 2.65758 2.06935 2.66986 2.06733 2.68502 2.07446 2.67310 2.07378 2.87083 2.09122 2.09231 2.08640 1.89409 2.00210 2.00187 1.95549 2.08395 2.08180 1.92099 1.94233 1.91349 1.90865 1.88338 1.89384 1.93621 1.91342 1.93932 1.88014 1.90100 1.89225 1.92751 1.92669 1.93094 1.88943 1.89367 1.89456 1.94548 1.92475 1.92062 1.89534 1.89570 1.88044 1.93863 1.90576 1.94756 1.87985 1.90274 1.88738 2.10607 2.13009 2.04647 1.97046 1.91455 1.89546 1.87513 1.90456 1.90276 1.97015 1.91512 1.89460 1.87518 1.90469 1.90323 2.11307 2.09650 2.07311 2.11045 2.10408 2.06846 2.12671 2.07396 2.08241 2.12794 2.07314 2.08203 2.04165 2.11526 2.12626 1.94766 1.94642 1.94321 1.86757 1.87858 1.87655 3.07163 3.12993 1.04316 -1.07570 3.11223 -2.97566 1.18867 -0.90659 -1.04169 -3.11605 1.07583 2.97699 0.90264 -1.18867 3.08460 0.99575 -1.10171 -0.98855 -3.07740 1.10833 0.94199 -1.16469 3.04634 -2.78451 1.39199 -0.68016 -0.92773 -2.99836 1.19938 2.79798 0.72735 -1.35810 0.73655 -2.44194 -3.03205 0.07265 -1.00218 1.12165 -3.12109 1.13667 -3.02269 -0.98224 -3.08965 -0.96582 1.07462 0.98808 3.07426 -1.16494 3.08239 -1.11463 0.92936 -1.15180 0.93437 2.97836 1.21038 -2.98220 -0.90423 -2.96162 -0.87101 1.20696 -0.90874 1.18186 -3.02335 -1.20436 2.98797 0.90960 2.96713 0.87628 -1.20209 0.91482 -1.17603 3.02878 3.10510 -0.00175 -0.00131 -3.10817 -3.09400 0.06930 0.01190 -3.10799 -0.00775 -3.13342 3.09957 -0.02611 -0.01400 3.14138 3.10632 -0.02149 0.00598 -3.13015 3.13158 -0.00455 0.00480 3.14089 3.13254 -0.01455 -0.98190 1.10576 -3.08138 2.16542 -2.03010 0.06594 0.00000 -0.00002 0.00010 0.00008 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00005 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00010 -0.00010 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00014 -0.00013 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 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0.00022 0.00023 0.00021 -0.00006 -0.00005 -0.00007 -0.00023 -0.00015 -0.00003 0.00004 0.00016 0.00015 -0.00004 -0.00005 0.00005 -0.00001 -0.00002 -0.00008 0.00010 0.00006 0.00011 0.00007 0.00001 0.00015 0.00007 0.00021 -0.00008 -0.00022 -0.00005 -0.00018 0.00191 0.00190 0.00184 0.00205 0.00204 0.00198 0.00002 0.00002 0.00021 0.00009 -0.00013 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00010 0.00010 0.00004 0.00001 -0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00003 0.00007 -0.00007 -0.00004 -0.00005 0.00004 0.00014 0.00003 0.00007 0.00025 -0.00016 0.00014 0.00001 -0.00005 -0.00003 -0.00011 0.00002 0.00010 -0.00010 0.00004 -0.00011 0.00006 0.00000 -0.00009 0.00006 -0.00004 -0.00008 0.00007 0.00009 0.00003 0.00004 0.00004 0.00005 -0.00015 -0.00002 0.00006 -0.00013 -0.00001 -0.00010 0.00021 -0.00003 0.00031 -0.00025 -0.00008 -0.00008 0.00007 -0.00015 -0.00001 0.00012 0.00006 -0.00007 0.00004 -0.00013 -0.00001 0.00014 0.00005 0.00005 0.00005 -0.00011 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00009 -0.00002 -0.00006 -0.00007 0.00008 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00034 -0.00008 -0.00029 -0.00036 -0.00036 -0.00010 -0.00017 -0.00018 0.00024 0.00037 0.00041 -0.00002 0.00012 0.00016 0.00042 0.00055 0.00042 0.00064 0.00076 0.00063 -0.00018 -0.00029 -0.00031 0.00001 -0.00010 -0.00012 0.00009 0.00026 0.00039 -0.00026 -0.00009 0.00004 -0.00072 -0.00121 -0.00043 -0.00092 0.00027 0.00036 0.00029 0.00035 0.00045 0.00037 0.00031 0.00040 0.00033 -0.00010 -0.00029 -0.00027 -0.00023 -0.00042 -0.00040 -0.00026 -0.00045 -0.00043 -0.00022 -0.00024 -0.00021 -0.00025 -0.00027 -0.00024 -0.00016 -0.00018 -0.00015 -0.00026 -0.00023 -0.00023 -0.00013 -0.00010 -0.00010 -0.00021 -0.00018 -0.00018 -0.00030 0.00004 0.00017 0.00051 0.00019 0.00017 -0.00027 -0.00030 0.00003 -0.00002 -0.00029 -0.00035 0.00017 0.00009 0.00019 0.00011 -0.00014 -0.00002 -0.00009 0.00003 0.00004 -0.00008 0.00012 0.00000 0.00130 0.00129 0.00125 0.00142 0.00141 0.00138 2.81948 2.81753 2.83751 2.79515 2.78201 2.68785 2.25798 2.90530 2.10935 2.08206 2.91020 2.08192 2.10927 2.93865 2.93790 2.84908 2.10745 2.08063 2.08620 2.10928 2.69845 2.69279 2.08197 2.08417 2.08634 2.08191 2.08414 2.08619 2.65756 2.06930 2.66982 2.06729 2.68496 2.07442 2.67306 2.07375 2.87089 2.09115 2.09228 2.08634 1.89413 2.00224 2.00189 1.95556 2.08420 2.08163 1.92114 1.94234 1.91344 1.90863 1.88327 1.89387 1.93632 1.91332 1.93936 1.88003 1.90107 1.89225 1.92742 1.92675 1.93090 1.88935 1.89374 1.89465 1.94551 1.92479 1.92066 1.89539 1.89555 1.88042 1.93868 1.90562 1.94755 1.87975 1.90294 1.88735 2.10638 2.12984 2.04640 1.97038 1.91462 1.89531 1.87512 1.90468 1.90283 1.97007 1.91516 1.89447 1.87517 1.90482 1.90328 2.11312 2.09654 2.07300 2.11045 2.10405 2.06849 2.12672 2.07397 2.08239 2.12802 2.07311 2.08197 2.04158 2.11535 2.12625 1.94768 1.94639 1.94321 1.86757 1.87860 1.87654 3.07129 3.12985 1.04287 -1.07606 3.11186 -2.97576 1.18850 -0.90676 -1.04146 -3.11567 1.07624 2.97698 0.90276 -1.18851 3.08502 0.99630 -1.10129 -0.98791 -3.07664 1.10897 0.94181 -1.16498 3.04603 -2.78450 1.39189 -0.68028 -0.92764 -2.99810 1.19977 2.79772 0.72726 -1.35805 0.73582 -2.44315 -3.03248 0.07173 -1.00191 1.12202 -3.12080 1.13702 -3.02224 -0.98187 -3.08935 -0.96542 1.07495 0.98799 3.07397 -1.16521 3.08215 -1.11505 0.92896 -1.15206 0.93392 2.97793 1.21016 -2.98244 -0.90444 -2.96187 -0.87129 1.20672 -0.90890 1.18169 -3.02350 -1.20462 2.98775 0.90938 2.96700 0.87618 -1.20219 0.91461 -1.17621 3.02860 3.10481 -0.00171 -0.00114 -3.10766 -3.09381 0.06946 0.01163 -3.10829 -0.00771 -3.13344 3.09927 -0.02645 -0.01383 3.14146 3.10651 -0.02137 0.00584 -3.13017 3.13149 -0.00452 0.00484 3.14082 3.13266 -0.01455 -0.98060 1.10705 -3.08012 2.16685 -2.02869 0.06733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.003293 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.519504e-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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 5 6 7 8 9 12 7 19 20 8 21 22 10 11 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 18 37 38 39 1.492 1.491 1.5014 1.4791 1.4722 1.4224 1.1949 1.5374 1.1162 1.1018 1.54 1.1017 1.1162 1.555 1.5546 1.5077 1.1152 1.101 1.1039 1.1162 1.4279 1.425 1.1018 1.1029 1.1041 1.1017 1.1029 1.104 1.4063 1.0951 1.4128 1.094 1.4209 1.0978 1.4145 1.0974 1.5192 1.1066 1.1072 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 7 7 8 1 1 1 7 7 19 1 1 1 8 8 21 1 1 1 10 10 11 2 2 2 4 4 23 2 2 2 5 5 25 2 2 13 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 17 17 17 37 37 38 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 6 8 9 9 7 19 20 19 20 20 8 21 22 21 22 22 10 11 12 11 12 12 4 23 24 23 24 24 5 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 18 18 37 38 39 38 39 39 108.5233 114.7121 114.6986 112.0415 119.4013 119.2783 110.0648 111.2875 109.6349 109.3577 107.9095 108.5092 110.9369 109.631 111.1146 107.7243 108.9195 108.418 110.4381 110.3912 110.6346 108.2565 108.4995 108.5502 111.4678 110.2803 110.0434 108.5947 108.6154 107.7412 111.0752 109.1918 111.5869 107.7074 109.0187 108.139 120.6687 122.0451 117.2542 112.8992 109.6956 108.6017 107.437 109.1235 109.0202 112.881 109.7284 108.5528 107.4399 109.1305 109.0471 121.0697 120.1206 118.7805 120.9199 120.5546 118.5141 121.8514 118.8291 119.3134 121.9217 118.7821 119.2916 116.9777 121.1957 121.8258 111.5927 111.5214 111.3376 107.0041 107.6347 107.5184 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 3 12 6 13 -1 175.9916 -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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 2 2 14 14 2 2 13 13 9 9 33 33 9 9 34 34 13 13 35 35 14 14 36 36 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 10 11 12 10 11 12 4 23 24 4 23 24 5 25 26 5 25 26 13 14 13 14 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 18 16 18 15 18 15 18 37 38 39 37 38 59.7686 -61.6332 178.3175 -170.4925 68.1057 -51.9437 -59.6845 -178.5363 61.6404 170.5691 51.7173 -68.106 176.7344 57.0521 -63.1232 -56.6397 -176.322 63.5027 53.9722 -66.732 174.5426 -159.5408 79.755 -38.9703 -53.1549 -171.7933 68.7194 160.3123 41.6739 -77.8134 42.2011 -139.9126 -173.7237 4.1626 -57.4206 64.2659 -178.8252 65.1262 -173.1872 -56.2784 -177.0242 -55.3376 61.5713 56.613 176.1418 -66.7462 176.6077 -63.8635 53.2484 -65.9935 53.5354 170.6473 69.3496 -170.8677 -51.8085 -169.6881 -49.9054 69.1538 -52.067 67.7157 -173.2251 -69.0046 171.1982 52.1165 170.0041 50.2069 -68.8748 52.4154 -67.3817 173.5366 177.9093 -0.1005 -0.0753 -178.0851 -177.273 3.9704 0.6819 -178.0747 -0.4439 -179.5317 177.5921 -1.4957 -0.8022 179.9875 177.9792 -1.231 0.3428 -179.3443 179.4263 -0.2608 0.2749 179.9599 179.4812 -0.8338 -56.2585 63.3557 -176.5498 124.0697 -116.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899011 0.000000 3.497131 5.411401 0.000000 1.502087 2.479178 3.781334 0.000000 1.502017 2.471911 3.785687 2.440154 0.000000 1.500970 4.339043 2.647323 2.510237 2.510862 0.000000 2.478698 1.500595 5.195153 1.541794 2.890776 3.841368 0.000000 2.480180 1.496377 5.202672 2.896219 1.542993 3.842723 2.456152 0.000000 4.292639 1.445332 6.806101 3.783272 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6.904691 4.049457 4.179358 2.429692 3.091980 2.667030 3.813321 1.797699 0.000000 2.879661 5.232089 3.540239 4.284009 2.779742 2.228275 5.276840 4.147515 6.550717 1.101754 3.501808 2.711466 7.684058 7.014294 8.968242 8.410202 9.326939 10.810128 4.546860 4.786259 2.078502 3.112824 5.467160 6.254397 4.540551 4.304398 0.000000 3.456875 6.274070 3.698863 4.688127 4.036783 2.188727 5.912616 5.416843 7.669685 1.102921 2.666333 2.789437 8.668102 8.310876 10.022759 9.723478 10.535120 12.045842 5.028548 4.791049 3.606555 4.404398 5.977080 6.796792 6.028527 5.467278 1.777232 0.000000 2.676938 5.224798 4.552808 4.081732 3.193131 2.175392 4.942008 4.245472 6.540474 1.104068 2.811999 3.435301 7.650408 7.038558 8.944869 8.438578 9.331967 10.821475 4.736297 4.299896 2.681186 3.967820 4.776449 5.948196 4.933280 4.010534 1.797174 1.796970 0.000000 2.875410 5.237186 3.543681 2.778654 4.281391 2.227682 4.141619 5.289058 6.553933 3.502144 1.101731 2.714408 7.018515 7.684352 8.408887 8.974431 9.331110 10.812828 3.119493 2.077567 4.781359 4.545814 4.290588 4.541570 6.251306 5.516975 4.385220 3.664032 3.854976 0.000000 3.456720 6.278000 3.695966 4.038651 4.686834 2.188791 5.410412 5.925924 7.672943 2.669046 1.102905 2.787631 8.362752 8.623593 9.761974 9.991303 10.538973 12.049040 4.408881 3.610875 4.787374 5.025296 5.443530 6.028488 6.798546 6.023847 3.664399 2.341493 3.075887 1.777233 0.000000 2.677170 5.232813 4.553028 3.202869 4.077918 2.174351 4.243098 4.957673 6.547720 2.808676 1.103990 3.435399 7.258906 7.454802 8.615717 8.788385 9.340128 10.828842 3.980030 2.696265 4.291208 4.732822 3.989963 4.924714 5.961996 4.829896 3.853038 3.067691 2.650626 1.797169 1.797194 0.000000 5.082150 2.717043 6.901495 3.939350 5.014066 6.383288 2.782953 4.177728 2.192597 7.572024 6.880900 6.585200 1.095053 3.437628 2.158655 3.899728 3.448604 4.719802 3.860134 4.437414 6.043745 4.983793 3.442839 2.038993 4.562680 4.737242 7.693383 8.507570 7.642890 6.462041 7.942849 6.924479 0.000000 5.015190 2.749470 7.587855 5.113404 4.053919 6.417032 4.045793 2.564203 2.193705 6.751517 7.462127 7.005843 3.439864 1.093982 3.900120 2.160681 3.445430 4.724394 5.456492 6.024310 4.396658 4.444674 4.153182 4.605292 2.113227 2.567640 6.464888 7.853683 6.506116 7.701489 8.430546 7.279587 4.363291 0.000000 7.363484 4.636339 9.219052 6.349222 7.065767 8.740061 5.048354 5.928652 3.451948 9.813364 9.291409 8.955241 2.161406 3.904582 1.097757 3.417388 2.179714 2.766441 6.285284 6.855373 7.989002 7.031436 5.463919 4.395700 5.998960 6.348788 9.833951 10.804898 9.798584 8.904182 10.366823 9.251079 2.463013 4.997855 0.000000 7.319610 4.654455 9.722400 7.134645 6.417307 8.763944 5.844331 4.931215 3.452290 9.199193 9.733578 9.256287 3.902758 2.166419 3.417945 1.097400 2.173515 2.772768 7.360338 7.975772 6.829694 6.645029 5.954933 6.030258 4.429204 4.966754 8.905833 10.300958 8.953316 9.840767 10.747929 9.532078 4.997090 2.463528 4.333731 0.000000 9.192929 6.331830 11.457138 8.455733 8.694724 10.669078 6.998816 7.285240 4.929406 11.494623 11.308084 11.079270 4.212402 4.537342 2.869652 3.321203 2.184005 1.106627 8.582579 9.024533 9.415221 8.826912 7.123246 6.605238 7.134880 7.419739 11.425711 12.558638 11.294592 11.092691 12.400409 11.098000 4.948098 5.422605 2.792916 3.577105 0.000000 9.219235 6.309988 11.051908 8.511210 8.527346 10.642326 7.198535 7.211651 4.922196 11.464915 11.454259 10.836257 4.237833 4.504372 2.915106 3.277019 2.183553 1.107204 8.432883 9.216484 9.243905 8.451034 7.566272 6.833517 6.863071 7.569825 11.259811 12.523734 11.410237 11.237131 12.514217 11.402280 4.976766 5.384754 2.873761 3.510630 1.779650 0.000000 9.193339 6.327413 11.428718 8.701945 8.437956 10.665393 7.305053 6.981126 4.926385 11.299455 11.506554 11.061280 4.648950 4.084135 3.476919 2.673491 2.178870 1.104073 8.819287 9.432387 9.005201 8.551775 7.461354 7.148663 6.584797 7.105086 11.075796 12.391975 11.095421 11.436651 12.567904 11.320291 5.600728 4.739508 3.835029 2.420927 1.784343 1.783483 0.000000 1.2991734 0.1605319 0.1559570 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9876 LenP2D= 31775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -747.058926125804 -747.147134821830 -0.088208696026 -747.294568709273 -0.147433887443 -746.561641468290 0.732927240983 -747.281986467820 -0.720344999530 -747.377718004738 -0.095731536917 -747.377864029055 -0.000146024318 -747.377964309927 -0.000100280871 -747.377982936790 -0.000018626864 -747.377858433487 0.000124503304 -747.377858635532 -0.000000202045 -747.377858790072 -0.000000154541 -747.377859038495 -0.000000248423 -747.377859100257 -0.000000061762 -747.377859101397 -0.000000001139 -747.377859101587 -0.000000000190 -747.377859101606 -0.000000000019 -747.377859102 17 7.439253127447e+02 -4.286638070618e+03 1.520000119456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42427020e-01 1.03662198e+00 9.96473637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000830172 -0.007249146 -0.006509004 0.001115344 0.015656690 0.009759083 -0.023605703 -0.066887003 -0.059979714 0.000568926 0.004033574 0.008981811 0.000824238 0.008852504 0.004029118 0.002580093 0.002840433 0.002218598 -0.003312278 -0.010614556 -0.006666749 0.000410616 -0.009566066 -0.006869223 -0.015045804 -0.008138787 -0.005647835 -0.002220660 0.007441542 -0.001853383 -0.002024655 -0.001081703 0.007593028 0.022118531 0.061997300 0.055610236 -0.002533603 -0.002361453 0.002004959 -0.006553342 0.005394933 -0.001819706 0.000964036 -0.003758316 0.002335663 0.002378225 0.002484652 -0.000091911 0.007449869 0.002491720 0.000326021 0.011026287 -0.000193571 -0.000368025 0.000676147 0.000823202 -0.002395101 0.003745966 0.002933056 -0.003874564 0.004061682 -0.003444633 0.003075751 0.000776159 -0.002116419 0.001091613 -0.000447321 0.002319145 -0.001036473 -0.002042951 0.003518613 -0.002327024 -0.001432113 -0.001756488 0.003686078 -0.001167023 0.000175468 0.002295839 -0.000683422 -0.000405662 -0.003814181 -0.004529513 -0.002693056 0.000337680 0.002871176 0.000501676 0.004112309 -0.000618860 -0.003935276 0.000102765 -0.004605451 -0.000012236 -0.002619605 0.002781849 0.004123626 0.000098788 -0.003176131 -0.003163190 -0.000896578 -0.003667317 0.003955468 -0.000975632 0.003090089 -0.004541455 0.000302914 0.003604916 0.003935806 -0.000209743 0.002408298 -0.002886170 0.003546091 0.002867254 -0.003160654 -0.003151244 0.000516278 0.004486432 -0.000402653 0.066887003 0.012483781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.388466006336 -747.388480677898 -0.000014671562 -747.388480606179 0.000000071719 -747.388480756899 -0.000000150720 -747.388480772395 -0.000000015496 -747.388480779735 -0.000000007340 -747.388480780126 -0.000000000391 -747.388480780131 -0.000000000005 -747.388480780133 -0.000000000001 -747.388480780 9 7.434372927103e+02 -4.269955855311e+03 1.511858702638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014476 -14.013315 -14.011207 -9.990503 -9.942415 -9.936703 -9.933159 -9.932477 -9.930106 -9.929997 -9.907838 -9.907763 -9.899385 -9.894518 -9.894262 -9.893977 -9.892664 -9.884266 -0.880781 -0.852407 -0.828976 -0.764252 -0.738958 -0.707478 -0.689493 -0.665283 -0.644116 -0.640289 -0.598858 -0.591385 -0.573010 -0.536558 -0.531509 -0.508325 -0.489731 -0.457648 -0.436874 -0.431409 -0.426196 -0.423934 -0.402786 -0.396130 -0.384426 -0.383734 -0.378132 -0.367648 -0.362829 -0.361238 -0.360000 -0.348156 -0.347062 -0.336565 -0.329365 -0.321771 -0.319927 -0.309861 -0.306932 -0.303023 -0.299955 -0.290061 -0.286686 -0.282790 -0.235015 -0.215899 -0.192526 -0.159507 -0.029105 -0.019474 -0.015295 -0.011148 0.050432 0.070783 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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 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 1 N 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1.04326 1.06909 0.06819 0.20520 0.23239 1.15917 0.83106 0.81257 0.74835 0.93888 1.06154 1.07241 0.09740 0.20663 0.24043 1.16044 0.82961 0.95284 0.74822 0.82100 0.93478 0.95239 0.22446 0.19772 0.19282 1.17430 0.81413 0.72989 0.64601 0.87292 0.83132 0.93883 0.05974 0.11773 0.18010 1.17429 0.81409 0.72785 0.66480 0.86926 0.93409 0.83944 0.05808 0.16963 0.13025 1.17446 0.81393 0.74039 0.48471 0.80867 0.86827 0.86061 -0.04793 -0.01124 -0.00733 1.17430 0.81415 0.73065 0.64616 0.86901 0.92948 0.84257 0.07166 0.18054 0.13559 1.17429 0.81418 0.72942 0.65109 0.87218 0.84225 0.93089 0.07666 0.13631 0.18387 1.17440 0.81408 0.76500 0.31949 0.82624 0.92470 0.81810 -0.10745 -0.15424 0.15582 1.17425 0.81426 0.72530 0.71993 0.91807 0.85640 0.93504 0.22384 0.13971 0.22090 1.17425 0.81426 0.72539 0.71930 0.91686 0.93244 0.86030 0.22181 0.21673 0.14426 1.17471 0.81364 0.78813 0.38023 0.77748 0.84858 0.86179 0.23826 0.17589 0.16580 1.17433 0.81410 0.74716 0.53123 0.92207 0.89480 0.81250 0.09855 0.12915 0.25696 1.17432 0.81410 0.74597 0.53739 0.91719 0.89935 0.81662 0.03966 0.15690 0.26865 1.17440 0.81404 0.75046 0.55579 0.91797 0.90987 0.78157 0.07593 0.15074 0.23594 1.17441 0.81401 0.75076 0.55918 0.91858 0.90797 0.78022 0.14543 0.14292 0.24540 1.17439 0.81409 0.75423 0.38476 0.89269 0.89649 0.79297 -0.12096 -0.19525 0.15819 1.17420 0.81433 0.72323 0.72847 0.87381 0.93079 0.92305 0.15329 0.25767 0.23348 0.50858 0.27334 0.51785 0.27209 0.51797 0.26947 0.50869 0.27314 0.51050 0.27769 0.51677 0.27356 0.51444 0.26460 0.51037 0.28563 0.51199 0.25547 0.50956 0.26192 0.50690 0.25602 0.51200 0.25665 0.50958 0.26205 0.50691 0.25608 0.51790 0.26516 0.51912 0.24879 0.51666 0.26016 0.51731 0.25964 0.50882 0.26640 0.50828 0.26395 0.51161 0.26705 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.115679 -0.168438 -0.014291 -0.364963 -0.381778 0.315463 -0.394097 -0.411134 0.463849 -0.727690 -0.725598 -0.224509 -0.380846 -0.370154 -0.366709 -0.438879 0.448406 -0.812321 0.218081 0.210062 0.212565 0.218165 0.211817 0.209677 0.220953 0.204005 0.232540 0.228519 0.237083 0.231345 0.228376 0.237017 0.216943 0.232082 0.223186 0.223053 0.224789 0.227770 0.221340 0.00000 -5.57591383e-02 9.59149743e-01 1.09279047e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1417 2.4379 2.7776 3.6985 -107.9419 -106.7936 -114.6166 -11.7822 -12.4389 -10.8983 1.8421 2.9904 -4.8326 -11.7822 -12.4389 -10.8983 61.7242 0.5901 11.9271 29.6645 45.7064 53.1108 13.7805 7.0256 8.0227 18.7386 -8011.9123 -766.6673 -600.4959 -228.3777 -278.3878 -4.2535 17.9312 -44.7068 32.8942 -1542.4821 -1616.2566 -237.0746 -127.7760 -41.9068 -33.7117 0 -747.3884808 4.868E-9 2.684E-5 1.3695842,2.223321,-3.5929052,-8.7597556,-9.2480494,-8.1026239 C01 [X(C15H21N3)] -0.0557591 0.9591497 1.0927905 @ 0.000045104 -0.000015397 -0.000013412 -0.000001216 0.000077777 -0.000068220 0.000011778 0.000000249 0.000003596 0.000018604 0.000022525 -0.000018894 0.000025760 -0.000033125 0.000008011 0.000004506 -0.000014732 0.000003198 -0.000038635 -0.000046635 0.000057591 -0.000002559 -0.000029095 0.000044726 0.000004236 0.000036751 0.000031711 -0.000046846 0.000082494 -0.000011005 -0.000070806 -0.000013507 0.000082470 -0.000025110 -0.000027764 -0.000016578 0.000072406 -0.000014412 0.000021739 -0.000055327 -0.000003614 -0.000023217 -0.000015222 -0.000003751 0.000005164 -0.000002567 -0.000040268 -0.000003370 -0.000037939 -0.000004278 0.000004929 0.000066088 0.000013683 0.000010218 0.000006850 -0.000002193 0.000006647 0.000013075 0.000014885 0.000003158 -0.000003013 0.000003010 0.000010925 -0.000004466 -0.000000144 -0.000008078 0.000009320 -0.000000167 0.000000677 -0.000028848 0.000019900 -0.000003933 0.000022646 -0.000004895 -0.000019336 0.000025389 0.000017275 0.000006928 -0.000003311 -0.000026899 0.000013948 0.000017614 0.000002866 -0.000010948 0.000005590 -0.000034734 -0.000000464 -0.000016585 0.000024062 -0.000027522 0.000023338 -0.000000445 0.000001675 0.000002921 0.000006990 -0.000032383 0.000021282 0.000012168 -0.000032839 -0.000010432 -0.000018340 -0.000012251 0.000000464 0.000020088 -0.000000475 -0.000003255 -0.000015149 0.000002157 -0.000014067 -0.000005479 -0.000031840 -0.000007426 0.000019696 0.000000636 -0.000009344 -0.000019395 0.000014660 222.1805999999999 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000269710 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-967.inp" -scrdir="/scratch/" chk=000269710-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 000269710 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000233 0.000065 0.118229 0.022305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.637065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.2713714488 222 516 222 66 66 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 39 39 39 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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914175 0.000000 3.488250 5.425228 0.000000 1.491993 2.493135 3.771081 0.000000 1.490963 2.483899 3.776266 2.421245 0.000000 1.501431 4.370457 2.700851 2.520584 2.519528 0.000000 2.482656 1.479081 5.167576 1.537406 2.871207 3.852040 0.000000 2.497122 1.472240 5.174389 2.888350 1.540022 3.862919 2.447358 0.000000 4.329024 1.422372 6.711880 3.796376 3.790623 5.792542 2.505282 2.497769 0.000000 2.510561 5.235275 3.536620 3.875923 2.983697 1.555013 4.977382 4.324521 6.614028 0.000000 2.509524 5.240318 3.536888 2.987332 3.873754 1.554619 4.318623 4.991138 6.618081 2.519829 0.000000 2.474419 4.845411 1.194872 3.025818 3.028711 1.507651 4.471947 4.480351 6.221949 2.485724 2.486193 0.000000 5.234993 2.476709 7.315189 4.338226 4.920525 6.641348 3.016670 3.812370 1.427930 7.662743 7.288761 6.940879 0.000000 5.194973 2.490896 7.668882 4.972398 4.387988 6.653841 3.733280 2.900865 1.424983 7.216528 7.600835 7.154958 2.435811 0.000000 6.604139 3.766054 8.646765 5.742805 6.191308 8.027992 4.387156 4.961970 2.467685 8.997484 8.683755 8.316154 1.406330 2.806956 0.000000 6.578415 3.779506 8.947244 6.237481 5.784074 8.043629 4.910152 4.311146 2.468934 8.629176 8.952152 8.497483 2.805481 1.412827 2.417284 0.000000 7.220181 4.314854 9.419618 6.598838 6.593614 8.685307 5.212534 5.202377 2.893126 9.464311 9.468983 9.048134 2.470940 2.471935 1.420853 1.414541 0.000000 8.739092 5.833795 10.876458 8.094883 8.091124 10.204190 6.696402 6.687412 4.412264 10.970988 10.974850 10.544749 3.862895 3.870072 2.561795 2.564227 1.519176 0.000000 2.163617 2.789341 3.190879 1.116224 2.702654 2.873901 2.178811 3.301101 3.992348 4.293384 3.485920 2.785975 4.372892 5.227371 5.757234 6.428583 6.690065 8.157588 0.000000 2.131833 3.423523 4.104322 1.101782 3.385948 2.718788 2.149262 3.879411 4.619602 4.149605 2.558401 3.320771 4.981930 5.839720 6.358830 7.052493 7.311463 8.775425 1.800200 0.000000 2.130831 3.413202 4.109416 3.386121 1.101711 2.715884 3.861555 2.149067 4.612997 2.551880 4.144365 3.322694 5.853375 4.955608 7.057923 6.342933 7.304987 8.771145 3.718545 4.233934 0.000000 2.160510 2.780868 3.194443 2.699820 1.116174 2.870210 3.288467 2.175363 3.987385 3.478238 4.290784 2.786176 4.969386 4.656999 6.219595 5.976148 6.685944 8.155059 2.499038 3.716357 1.799069 0.000000 2.752891 2.138889 5.876655 2.168120 3.315453 4.093688 1.115211 2.770564 2.956743 5.049012 4.349674 5.019764 3.539219 3.954109 4.780239 5.101574 5.480269 6.923881 3.091610 2.436582 4.117765 4.006172 0.000000 3.426429 2.125155 5.648901 2.157919 3.853631 4.661703 1.101045 3.397853 2.671891 5.923313 4.947839 5.099483 2.611915 4.045971 3.937080 5.003115 4.998103 6.405666 2.465806 2.471623 4.893217 4.074439 1.790062 0.000000 3.430532 2.110630 5.620307 3.851366 2.150480 4.658518 3.392517 1.103949 2.664328 4.948952 5.926360 5.080236 4.022395 2.637669 4.980100 3.957409 4.991697 6.402467 4.055275 4.895595 2.474736 2.430690 3.790578 4.213745 0.000000 2.798040 2.149987 5.902074 3.370545 2.176643 4.131820 2.804915 1.116157 2.953213 4.373022 5.098120 5.050161 4.294134 3.100531 5.352553 4.466941 5.462324 6.904691 4.049456 4.179358 2.429693 3.091980 2.667030 3.813322 1.797699 0.000000 2.879660 5.232088 3.540239 4.284009 2.779742 2.228275 5.276839 4.147515 6.550717 1.101755 3.501807 2.711466 7.684058 7.014293 8.968242 8.410202 9.326939 10.810128 4.546859 4.786259 2.078501 3.112824 5.467159 6.254397 4.540551 4.304398 0.000000 3.456876 6.274070 3.698863 4.688128 4.036783 2.188728 5.912616 5.416844 7.669685 1.102921 2.666333 2.789437 8.668102 8.310876 10.022759 9.723478 10.535121 12.045843 5.028548 4.791049 3.606555 4.404398 5.977080 6.796793 6.028527 5.467278 1.777232 0.000000 2.676939 5.224799 4.552809 4.081732 3.193131 2.175393 4.942009 4.245473 6.540475 1.104068 2.811999 3.435301 7.650408 7.038558 8.944869 8.438578 9.331967 10.821475 4.736297 4.299896 2.681187 3.967820 4.776449 5.948197 4.933280 4.010534 1.797175 1.796970 0.000000 2.875411 5.237185 3.543681 2.778654 4.281391 2.227681 4.141620 5.289058 6.553933 3.502143 1.101731 2.714407 7.018515 7.684352 8.408887 8.974430 9.331110 10.812828 3.119493 2.077567 4.781358 4.545814 4.290588 4.541571 6.251306 5.516975 4.385220 3.664032 3.854976 0.000000 3.456720 6.278000 3.695966 4.038651 4.686834 2.188791 5.410412 5.925924 7.672943 2.669045 1.102905 2.787631 8.362751 8.623592 9.761974 9.991302 10.538973 12.049040 4.408881 3.610875 4.787374 5.025296 5.443530 6.028488 6.798546 6.023846 3.664399 2.341494 3.075887 1.777233 0.000000 2.677171 5.232814 4.553028 3.202869 4.077918 2.174351 4.243099 4.957674 6.547720 2.808675 1.103990 3.435399 7.258906 7.454802 8.615717 8.788385 9.340129 10.828843 3.980031 2.696265 4.291208 4.732822 3.989963 4.924714 5.961997 4.829897 3.853038 3.067691 2.650626 1.797169 1.797194 0.000000 5.082149 2.717043 6.901494 3.939349 5.014066 6.383288 2.782953 4.177727 2.192597 7.572024 6.880900 6.585200 1.095053 3.437629 2.158655 3.899728 3.448605 4.719803 3.860133 4.437414 6.043745 4.983792 3.442839 2.038992 4.562680 4.737242 7.693382 8.507570 7.642890 6.462041 7.942848 6.924479 0.000000 5.015189 2.749470 7.587855 5.113404 4.053919 6.417032 4.045792 2.564202 2.193706 6.751516 7.462127 7.005844 3.439865 1.093982 3.900121 2.160682 3.445430 4.724395 5.456492 6.024309 4.396658 4.444674 4.153182 4.605292 2.113226 2.567640 6.464888 7.853683 6.506116 7.701489 8.430546 7.279588 4.363291 0.000000 7.363484 4.636340 9.219052 6.349222 7.065767 8.740061 5.048354 5.928652 3.451948 9.813364 9.291410 8.955242 2.161406 3.904583 1.097757 3.417387 2.179715 2.766441 6.285285 6.855373 7.989003 7.031436 5.463920 4.395700 5.998960 6.348789 9.833951 10.804899 9.798585 8.904183 10.366823 9.251080 2.463014 4.997856 0.000000 7.319610 4.654456 9.722400 7.134645 6.417308 8.763945 5.844331 4.931215 3.452290 9.199193 9.733578 9.256288 3.902758 2.166420 3.417945 1.097400 2.173515 2.772769 7.360338 7.975772 6.829694 6.645029 5.954934 6.030258 4.429204 4.966754 8.905833 10.300958 8.953316 9.840768 10.747929 9.532079 4.997090 2.463529 4.333731 0.000000 9.192929 6.331831 11.457138 8.455733 8.694724 10.669078 6.998815 7.285240 4.929406 11.494623 11.308084 11.079271 4.212402 4.537343 2.869652 3.321203 2.184004 1.106627 8.582579 9.024533 9.415221 8.826912 7.123246 6.605238 7.134880 7.419739 11.425710 12.558639 11.294592 11.092692 12.400409 11.098001 4.948099 5.422606 2.792916 3.577105 0.000000 9.219235 6.309988 11.051908 8.511209 8.527345 10.642326 7.198534 7.211651 4.922196 11.464914 11.454259 10.836257 4.237834 4.504373 2.915106 3.277019 2.183553 1.107204 8.432883 9.216483 9.243905 8.451034 7.566271 6.833517 6.863071 7.569825 11.259810 12.523733 11.410237 11.237131 12.514217 11.402280 4.976767 5.384754 2.873760 3.510630 1.779651 0.000000 9.193339 6.327413 11.428718 8.701945 8.437956 10.665393 7.305053 6.981126 4.926385 11.299455 11.506554 11.061281 4.648951 4.084135 3.476919 2.673491 2.178869 1.104073 8.819287 9.432387 9.005201 8.551775 7.461354 7.148662 6.584797 7.105086 11.075795 12.391975 11.095422 11.436651 12.567903 11.320292 5.600728 4.739508 3.835029 2.420927 1.784343 1.783483 0.000000 C15H21N3 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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,15,16,13,14,7,8,4,5,12,17,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s17;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2991735 0.1605319 0.1559570 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= 11325 NPrTT= 57057 LenC2= 9876 LenP2D= 31775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 214 214 214 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -747.077730674990 -747.150188417376 -0.072457742386 -747.273520531989 -0.123332114613 -746.727936360948 0.545584171040 -747.334686497457 -0.606750136508 -747.387121911585 -0.052435414128 -747.388207466639 -0.001085555054 -747.388353636637 -0.000146169998 -747.388389789006 -0.000036152369 -747.388381684060 0.000008104946 -747.388381814157 -0.000000130098 -747.388381878289 -0.000000064132 -747.388382081271 -0.000000202982 -747.388382133057 -0.000000051786 -747.388382133992 -0.000000000935 -747.388382134107 -0.000000000115 -747.388382134131 -0.000000000024 -747.388382134094 0.000000000036 -747.388382134 18 7.434378323050e+02 -4.269956494076e+03 1.511858908188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923991. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.89D+02 1.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.18D+02 3.18D+00. 117 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D-01 6.54D-02. 117 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D-04 1.02D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.61D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.34D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.33D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.561 0.433 161.655 -2.424 -4.078 128.399 389.134 -2.299 310.959 -0.228 -20.626 237.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.100S 2018-02-27T11:32:56.000+01:00 -14.01446 -14.01332 -14.01121 -9.99049 -9.94241 -9.93671 -9.93315 -9.93247 -9.93010 -9.92998 -9.90783 -9.90776 -9.89938 -9.89452 -9.89426 -9.89398 -9.89267 -9.88427 -0.88077 -0.85241 -0.82897 -0.76425 -0.73895 -0.70748 -0.68949 -0.66528 -0.64411 -0.64029 -0.59886 -0.59138 -0.57301 -0.53656 -0.53151 -0.50832 -0.48972 -0.45765 -0.43686 -0.43141 -0.42619 -0.42393 -0.40278 -0.39613 -0.38443 -0.38373 -0.37813 -0.36765 -0.36283 -0.36123 -0.36000 -0.34816 -0.34706 -0.33657 -0.32937 -0.32177 -0.31993 -0.30986 -0.30693 -0.30302 -0.29995 -0.29006 -0.28669 -0.28279 -0.23502 -0.21590 -0.19251 -0.15951 -0.02911 -0.01946 -0.01530 -0.01115 0.05046 0.07080 0.07833 0.08655 0.09078 0.09634 0.10209 0.10697 0.10895 0.11498 0.11892 0.12339 0.12538 0.12922 0.13572 0.14531 0.14799 0.15168 0.16035 0.16345 0.16430 0.16984 0.17278 0.17849 0.18201 0.18750 0.18832 0.19163 0.20052 0.20110 0.21281 0.21893 0.22728 0.23496 0.23814 0.25397 0.25848 0.26374 0.26852 0.27467 0.28268 0.29503 0.30321 0.30837 0.31726 0.31899 0.32678 0.33007 0.33753 0.34011 0.34741 0.35497 0.36203 0.36587 0.37562 0.37982 0.38271 0.39273 0.39350 0.39620 0.40413 0.41218 0.41847 0.42436 0.43128 0.44191 0.44702 0.45780 0.46556 0.47163 0.47812 0.48629 0.50719 0.51446 0.52260 0.53405 0.55184 0.55258 0.59806 0.62175 0.63191 0.64187 0.64904 0.66606 0.67057 0.67958 0.68918 0.74447 0.75722 0.78224 0.80171 0.80743 0.82409 0.85602 0.87013 0.87885 0.90110 0.92541 0.92625 0.93960 0.95060 0.96884 0.98995 1.00115 1.01300 1.03313 1.03727 1.04175 1.04335 1.05734 1.07055 1.07287 1.07497 1.08826 1.10524 1.11918 1.13920 1.14863 1.16212 1.16736 1.20131 1.22336 1.25544 1.27065 1.27834 1.28937 1.30878 1.31834 1.35669 1.37318 1.47605 1.53199 1.55131 1.58524 22.31624 22.45347 22.54088 22.55773 22.57806 22.58506 22.58608 22.62422 22.62477 22.63417 22.63788 22.66914 22.68502 22.72244 22.79569 31.49461 31.53096 31.57466 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.115930 -0.168218 -0.014322 -0.364584 -0.381594 0.315976 -0.394246 -0.411097 0.463569 -0.727700 -0.725751 -0.224602 -0.380972 -0.369960 -0.366605 -0.438958 0.448485 -0.812312 0.217958 0.209981 0.212512 0.218094 0.211789 0.209713 0.220934 0.203954 0.232503 0.228461 0.237041 0.231358 0.228369 0.237034 0.216984 0.232045 0.223156 0.223074 0.224780 0.227753 0.221327 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 C C C C C C C C C C C C C C C -0.115930 -0.168218 -0.014322 0.063355 0.049012 0.315976 0.027256 0.013791 0.463569 -0.029695 -0.028990 -0.224602 -0.163987 -0.137915 -0.143449 -0.215884 0.448485 -0.138452 0.00000 7.23390298e-02 4.30376684e-01 -1.38806602e+00 2.64560519e+02 4.32568843e-01 1.61654960e+02 -2.42361996e+00 -4.07755406e+00 1.28399331e+02 -29.4391 -10.3231 -1.4337 -0.0008 -0.0008 -0.0003 12.4814 25.6080 37.0765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.5999 25.3197 37.0508 65.9270 77.5489 91.0489 131.7394 156.2564 169.6220 186.1783 211.2792 228.7866 251.7411 262.7606 273.1904 317.5985 339.3117 364.1481 392.3554 396.1138 408.3886 412.9639 443.6030 446.8851 470.9462 519.9131 559.2469 564.5696 616.1400 637.3656 676.3785 691.7919 713.8107 733.3913 792.2453 808.5293 817.5722 846.2414 899.3239 925.2525 928.3229 941.1476 954.9869 959.2293 973.5838 981.5431 1002.8920 1008.1582 1045.1132 1048.5000 1055.6586 1083.5202 1104.2122 1129.4688 1134.3910 1165.1512 1166.8344 1200.1313 1200.4918 1202.1019 1224.4537 1227.5835 1241.5967 1280.3900 1304.3856 1316.1076 1344.4416 1349.4756 1356.5043 1371.0497 1376.3441 1377.1299 1386.8137 1395.7516 1396.2721 1421.4713 1450.4453 1459.2118 1462.3955 1463.9378 1469.1088 1470.0581 1475.4524 1477.2087 1477.9548 1500.3474 1515.9807 1572.8154 1631.8756 2154.8502 2891.6788 2900.1521 2906.8335 2915.1722 2969.3486 2999.4783 3002.1469 3044.8703 3051.2683 3073.9796 3076.9215 3077.0304 3087.2420 3100.6562 3107.9080 3108.3085 3111.1391 3112.5859 3116.6394 3147.8092 3157.7492 1.0327 4.8258 3.9190 3.3250 3.7090 5.0215 4.2389 2.9222 3.8022 1.5190 2.7735 2.1432 1.4789 1.8613 2.1160 2.7340 3.1217 2.4291 2.3226 3.4282 3.1232 3.3250 3.4307 3.3631 2.7574 2.5772 3.8203 4.9738 4.1893 6.7733 4.0507 2.6991 2.8572 2.8284 4.3481 1.6039 1.3684 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