Gaussian 09 GINC-KIMIK2024 CBGUSER 000246971 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.61889999999988 0 1 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9326.inp" -scrdir="/scratch/" chk=000246971.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 000246971 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 35 14 14 14 14 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 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 18 17 10 13 14 14 16 13 18 17 18 7 8 19 20 9 21 22 10 23 24 11 25 26 27 28 12 29 30 15 31 32 16 33 34 35 36 17 37 1.7042 1.4758 1.3952 1.4285 1.3411 1.4004 1.3732 1.3506 1.3461 1.3871 1.5348 1.5333 1.1074 1.1083 1.5346 1.1073 1.1078 1.5363 1.1075 1.11 1.5345 1.1071 1.1074 1.1188 1.1138 1.5353 1.107 1.1071 1.5269 1.1077 1.1076 1.4532 1.083 1.0959 1.096 1.096 1.4142 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 14 13 17 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 2 2 2 8 8 27 9 9 9 12 12 29 11 11 11 15 15 31 2 2 4 2 2 3 12 12 12 34 34 35 3 3 13 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 13 14 14 16 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 4 16 16 3 33 33 34 35 36 35 36 36 13 17 17 5 16 16 5 37 37 126.4671 127.2008 106.1997 105.8382 114.0085 118.7997 111.1427 109.7392 109.6578 110.2185 110.0082 105.9416 111.3468 110.0339 109.9318 109.828 109.7904 105.759 110.6558 110.1841 110.0161 110.4866 109.7933 105.587 111.3553 109.9751 109.9244 109.8231 109.8014 105.8126 110.9703 108.5459 108.7662 110.3152 111.06 107.0639 111.4669 110.0258 109.9979 109.7541 109.7391 105.6957 111.679 109.8808 109.8977 109.6843 109.6933 105.8384 130.3328 105.7084 123.9523 112.5218 121.7558 125.7189 111.1817 111.6466 111.661 107.37 107.3849 107.3616 109.7225 134.2804 115.9969 118.7308 120.6592 120.61 126.6324 117.827 115.5406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 10 10 14 14 10 10 13 13 16 16 14 14 18 18 13 13 18 18 17 17 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 2 2 4 4 3 3 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 13 13 18 18 17 17 18 18 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 27 28 8 27 28 4 16 4 16 3 33 3 33 2 33 13 17 2 16 5 37 1 16 4 37 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 34 35 36 34 35 36 34 35 36 3 17 3 17 1 5 1 5 -98.1067 23.2765 139.4364 77.1245 -161.4923 -45.3324 -3.9606 176.9505 179.9935 0.9046 -176.9973 3.646 -0.9895 179.6538 0.609 179.9352 -0.0069 -179.8367 -179.0858 -0.1432 0.0453 -179.9378 179.8666 -0.1116 0.0817 -179.9348 -179.9671 -57.9516 58.1351 -57.7964 64.2192 -179.6941 58.1827 -179.8017 -63.715 179.9295 57.4436 -58.5712 58.0372 -64.4486 179.5366 -58.4246 179.0896 63.0747 179.9805 58.0059 -58.1073 57.8458 -64.1288 179.758 -58.0398 179.9856 63.8724 -178.5119 61.1494 -57.396 -56.2027 -176.5414 64.9132 59.8575 -60.4812 -179.0266 179.9827 -58.02 58.0237 -57.9548 64.0425 -179.9138 57.9991 179.9965 -63.9598 179.9964 -58.0523 58.0219 57.8422 179.7936 -64.1323 -57.8952 64.0562 -179.8697 179.9614 60.0769 -60.1254 57.897 -61.9875 177.8102 -57.9465 -177.831 61.9667 -0.5872 179.2773 -179.7499 0.1146 -0.1345 179.8433 -179.9563 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 56379 LenC2= 8919 LenP2D= 28103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.25D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00294 0.00300 0.00309 0.00310 0.00319 0.00325 0.00408 0.01177 0.01676 0.01706 0.01746 0.01989 0.02104 0.02171 0.03420 0.03421 0.03439 0.03475 0.03482 0.03589 0.03959 0.04124 0.04284 0.04771 0.04774 0.04785 0.04798 0.04814 0.04883 0.05057 0.05322 0.05486 0.05564 0.08147 0.08341 0.08385 0.08397 0.08412 0.08422 0.09582 0.12060 0.12213 0.12249 0.12250 0.12269 0.12278 0.12749 0.13809 0.15486 0.16000 0.16004 0.16101 0.17057 0.20466 0.21905 0.21907 0.21908 0.21914 0.22053 0.22375 0.23633 0.24079 0.24958 0.24986 0.25053 0.26833 0.28673 0.28952 0.28981 0.28998 0.29043 0.29193 0.29635 0.31287 0.31889 0.32207 0.32586 0.32786 0.32841 0.32845 0.32854 0.32860 0.32874 0.32885 0.32895 0.32905 0.32916 0.33130 0.33348 0.34104 0.34128 0.34173 0.34937 0.35622 0.36094 0.37600 0.40185 0.42577 0.46650 0.46919 0.50451 0.51127 0.52640 0.56172 RFO step: Lambda=-1.08565687D-08. 1 2 0.00043126 0.00000009 0.00000006 0.00000000 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 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 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 3.42376 2.79201 2.63454 2.65097 2.54500 2.65255 2.56576 2.57491 2.53763 2.59968 2.92069 2.91932 2.09825 2.09694 2.92029 2.09743 2.09696 2.91962 2.09443 2.09175 2.92041 2.09813 2.09786 2.08704 2.08951 2.92137 2.09801 2.09788 2.91772 2.09618 2.09626 2.72409 2.05722 2.08912 2.09089 2.09091 2.66893 2.06453 2.19470 2.23741 1.84975 1.81314 1.96686 2.07155 1.96855 1.90576 1.90574 1.91478 1.90821 1.85747 1.97333 1.90894 1.90724 1.90815 1.90714 1.85531 1.94934 1.91578 1.91499 1.91287 1.90167 1.86733 1.97705 1.90884 1.90659 1.90671 1.90609 1.85455 1.96857 1.86463 1.88980 1.92044 1.93067 1.88679 1.97610 1.90932 1.90861 1.90606 1.90565 1.85413 1.97169 1.90464 1.90542 1.91166 1.91232 1.85441 2.23694 1.84126 2.20494 1.99096 2.12389 2.16829 1.94643 1.93692 1.93759 1.88113 1.88111 1.87786 1.92964 2.35868 1.99486 2.06177 2.10256 2.11885 2.20930 2.04554 2.02834 -1.63677 0.47546 2.50393 1.44173 -2.72923 -0.70075 -0.05460 3.09704 3.13857 0.00701 -3.09595 0.05490 -0.00762 -3.13994 0.00455 3.13661 0.00022 -3.13715 -3.13071 -0.00112 -0.00087 3.14042 3.13936 -0.00109 0.00199 -3.13930 3.11675 -1.03577 0.98862 -1.03283 1.09783 3.12223 0.99154 3.12220 -1.13659 3.12851 1.00321 -1.04407 0.99998 -1.12532 3.11059 -1.03086 3.12703 1.07975 3.13684 1.00555 -1.01751 1.00573 -1.12555 3.13457 -1.01816 3.13374 1.11068 3.11074 1.03062 -1.05297 -1.04546 -3.12559 1.07401 0.99240 -1.08772 3.11187 3.13044 -1.02261 1.00135 -1.02027 1.10986 3.13382 1.00132 3.13146 -1.12777 -3.14072 -1.00978 1.01012 1.01051 3.14145 -1.12184 -1.00998 1.12096 3.14086 3.13885 1.04126 -1.04631 1.01186 -1.08574 3.10988 -1.01586 -3.11345 1.08216 -0.00470 3.13363 -3.13649 0.00183 -0.00378 3.13665 -3.14103 -0.00061 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 -0.00004 0.00000 0.00007 0.00000 0.00011 0.00006 -0.00007 -0.00010 -0.00009 0.00011 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00003 0.00004 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00012 0.00011 0.00010 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00010 0.00010 0.00011 0.00012 0.00012 0.00013 0.00010 0.00011 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00017 -0.00004 0.00010 -0.00011 -0.00014 -0.00002 -0.00002 0.00000 -0.00004 0.00007 -0.00003 0.00007 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00003 -0.00009 0.00006 0.00041 0.00038 0.00038 0.00053 0.00051 0.00050 0.00012 0.00012 0.00001 0.00001 -0.00010 -0.00014 0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00008 0.00008 -0.00009 -0.00006 -0.00011 0.00011 0.00000 -0.00003 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00019 0.00017 0.00015 0.00018 0.00016 0.00014 0.00018 0.00017 0.00015 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00011 0.00010 0.00013 0.00013 0.00012 0.00015 0.00013 0.00011 0.00015 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00017 -0.00005 0.00011 -0.00011 3.42362 2.79199 2.63452 2.65097 2.54496 2.65262 2.56573 2.57499 2.53772 2.59960 2.92069 2.91932 2.09824 2.09694 2.92028 2.09742 2.09695 2.91962 2.09442 2.09176 2.92040 2.09813 2.09786 2.08704 2.08952 2.92136 2.09800 2.09788 2.91772 2.09618 2.09626 2.72415 2.05722 2.08912 2.09088 2.09090 2.66886 2.06453 2.19469 2.23744 1.84974 1.81311 1.96683 2.07155 1.96857 1.90576 1.90573 1.91477 1.90821 1.85748 1.97331 1.90896 1.90725 1.90816 1.90714 1.85531 1.94931 1.91580 1.91500 1.91289 1.90165 1.86732 1.97706 1.90884 1.90658 1.90671 1.90609 1.85455 1.96860 1.86465 1.88979 1.92040 1.93069 1.88678 1.97608 1.90933 1.90862 1.90606 1.90565 1.85413 1.97169 1.90464 1.90543 1.91166 1.91232 1.85440 2.23694 1.84126 2.20494 1.99101 2.12390 2.16823 1.94643 1.93692 1.93760 1.88113 1.88110 1.87786 1.92963 2.35866 1.99489 2.06172 2.10263 2.11883 2.20933 2.04545 2.02840 -1.63636 0.47583 2.50431 1.44227 -2.72872 -0.70025 -0.05448 3.09715 3.13858 0.00703 -3.09605 0.05477 -0.00761 -3.13997 0.00453 3.13662 0.00025 -3.13717 -3.13063 -0.00105 -0.00096 3.14036 3.13925 -0.00098 0.00199 -3.13933 3.11679 -1.03574 0.98867 -1.03279 1.09788 3.12228 0.99158 3.12224 -1.13655 3.12870 1.00338 -1.04392 1.00016 -1.12516 3.11073 -1.03068 3.12719 1.07989 3.13688 1.00559 -1.01747 1.00576 -1.12553 3.13460 -1.01813 3.13377 1.11071 3.11085 1.03072 -1.05284 -1.04533 -3.12547 1.07416 0.99253 -1.08761 3.11202 3.13042 -1.02263 1.00133 -1.02029 1.10984 3.13381 1.00130 3.13143 -1.12779 -3.14070 -1.00977 1.01013 1.01052 3.14146 -1.12183 -1.00996 1.12098 3.14087 3.13890 1.04131 -1.04627 1.01191 -1.08569 3.10992 -1.01580 -3.11339 1.08221 -0.00472 3.13364 -3.13652 0.00185 -0.00361 3.13659 -3.14093 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001946 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 18 17 10 13 14 14 16 13 18 17 18 7 8 19 20 9 21 22 10 23 24 11 25 26 27 28 12 29 30 15 31 32 16 33 34 35 36 17 37 1.8118 1.4775 1.3941 1.4028 1.3468 1.4037 1.3577 1.3626 1.3429 1.3757 1.5456 1.5448 1.1103 1.1097 1.5453 1.1099 1.1097 1.545 1.1083 1.1069 1.5454 1.1103 1.1101 1.1044 1.1057 1.5459 1.1102 1.1102 1.544 1.1093 1.1093 1.4415 1.0886 1.1055 1.1065 1.1065 1.4123 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 14 13 17 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 2 2 2 8 8 27 9 9 9 12 12 29 11 11 11 15 15 31 2 2 4 2 2 3 12 12 12 34 34 35 3 3 13 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 13 14 14 16 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 15 31 32 31 32 32 4 16 16 3 33 33 34 35 36 35 36 36 13 17 17 5 16 16 5 37 37 125.7472 128.1944 105.9827 103.885 112.6929 118.6913 112.7896 109.1919 109.1909 109.7087 109.3326 106.4254 113.0637 109.3744 109.2769 109.3292 109.2708 106.3014 111.6892 109.7659 109.7207 109.5992 108.9575 106.99 113.2768 109.3686 109.2395 109.2467 109.2108 106.2579 112.791 106.8352 108.2773 110.0334 110.6195 108.1053 113.222 109.3961 109.3552 109.2093 109.1855 106.2339 112.9696 109.1278 109.1725 109.53 109.5679 106.2496 128.1671 105.4963 126.3339 114.0737 121.6899 124.2341 111.5224 110.9772 111.0156 107.7809 107.7795 107.5932 110.5604 135.1422 114.297 118.1306 120.4681 121.4013 126.5835 117.201 116.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 10 10 14 14 10 10 13 13 16 16 14 14 18 18 13 13 18 18 17 17 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 2 2 4 4 3 3 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 13 13 18 18 17 17 18 18 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 27 28 8 27 28 4 16 4 16 3 33 3 33 2 33 13 17 2 16 5 37 1 16 4 37 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 34 35 36 34 35 36 34 35 36 3 17 3 17 1 5 1 -93.7797 27.2417 143.4648 82.6052 -156.3734 -40.1502 -3.1281 177.4472 179.8266 0.4019 -177.3851 3.1458 -0.4365 -179.9056 0.2608 179.7143 0.0126 -179.7452 -179.3762 -0.0644 -0.0497 179.9329 179.8722 -0.0626 0.114 -179.8687 178.5766 -59.3454 56.6437 -59.1768 62.9013 178.8903 56.8108 178.8889 -65.1221 179.2504 57.4797 -59.8208 57.2947 -64.476 178.2235 -59.0639 179.1653 61.8649 179.7275 57.6139 -58.2989 57.6242 -64.4894 179.5978 -58.3361 179.5503 63.6375 178.2325 59.0502 -60.3308 -59.9007 -179.083 61.536 56.8605 -62.3217 178.2973 179.3611 -58.591 57.3734 -58.4574 63.5906 179.5549 57.3714 179.4194 -64.6163 -179.95 -57.8562 57.8755 57.8977 179.9916 -64.2767 -57.8675 64.2263 179.958 179.8431 59.6596 -59.9492 57.9752 -62.2082 178.1829 -58.2043 -178.3878 62.0034 -0.269 179.5436 -179.7076 0.105 -0.2167 179.7166 -179.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61889999999988 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979360 0.000000 3.293674 2.303693 0.000000 4.546582 2.512352 3.645371 0.000000 2.630875 4.110516 3.760344 2.446175 0.000000 8.609445 3.833903 5.884827 5.105715 7.332908 0.000000 9.487446 5.012469 6.840285 6.187107 8.285255 1.534803 0.000000 7.115121 2.482186 4.418776 3.971154 6.005194 1.533331 2.530693 0.000000 10.953043 6.333092 8.266948 7.418491 9.634148 2.534835 1.534612 3.896188 0.000000 6.426181 1.475849 3.722893 3.165136 5.263666 2.524531 3.891301 1.536302 5.059359 0.000000 11.928264 7.547024 9.323302 8.583214 10.682561 3.899371 2.534675 5.065366 1.534453 6.386654 0.000000 13.368139 8.854461 10.720992 9.843121 12.031330 5.071727 3.901011 6.394004 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1.789230 0.000000 12.154252 7.775584 9.466543 8.840535 10.888500 4.255342 2.817260 5.285909 2.181849 6.675110 1.110217 2.179875 8.660057 8.357478 2.802645 9.641511 10.723312 10.001264 4.441787 4.782500 2.587755 3.147995 5.174704 5.491002 2.533338 3.096250 7.034853 6.813299 0.000000 11.914026 7.747092 9.559096 8.310179 10.350762 4.251171 2.807065 5.265425 2.181271 6.665838 1.110151 2.179517 8.389951 8.548023 2.802006 9.475945 10.395402 9.364342 4.787635 4.444395 3.124128 2.581754 5.440875 5.163363 3.096285 2.539052 6.805180 7.041875 1.775988 0.000000 13.659123 9.102491 11.164051 9.615873 11.882496 5.271870 4.245292 6.669306 2.806352 7.785868 2.178100 1.109251 9.813336 10.027306 2.181615 11.053911 12.016281 10.744542 5.466526 5.139523 4.782648 4.433133 7.033611 6.789846 3.136156 2.571696 7.711614 7.952547 3.093399 2.532621 0.000000 13.869947 9.127487 11.085850 10.078123 12.354222 5.275820 4.252785 6.686242 2.807226 7.794440 2.178714 1.109295 10.045847 9.866321 2.182137 11.196921 12.301727 11.304304 5.167001 5.434761 4.451994 4.785678 6.830819 7.042867 2.582510 3.122834 7.915408 7.751572 2.534046 3.093572 1.774715 0.000000 5.528777 2.181184 2.156032 4.560514 5.578383 4.790743 5.807730 3.537286 7.139999 2.898370 8.272464 9.612887 3.271125 1.088632 10.789685 3.223577 4.609396 5.505962 4.721795 5.440517 5.548114 6.150560 3.081180 4.095722 7.105133 7.586555 3.866820 2.740948 8.097501 8.512898 9.941582 9.589359 0.000000 15.632690 11.167316 13.067664 11.861024 14.036692 7.355903 6.097165 8.661222 4.779153 9.912275 3.539531 2.204198 11.948088 11.933621 1.105517 13.087244 14.083122 12.976580 7.467998 7.444516 6.267862 6.262884 8.793080 8.786557 4.940790 4.930370 9.992416 10.023751 3.819671 3.817764 2.528741 2.530791 11.727193 0.000000 14.499543 10.342490 12.148966 10.871268 12.909563 6.718102 5.312428 7.843705 4.282044 9.212069 2.841911 2.198025 10.998601 11.118411 1.106451 12.089135 12.993199 11.895922 7.073362 6.834181 5.490325 5.196181 7.969292 7.777408 4.814911 4.469180 9.311948 9.498107 3.163359 2.614565 2.548224 3.108422 11.013788 1.787031 0.000000 14.702801 10.367538 12.079875 11.287447 13.350662 6.723731 5.321215 7.861073 4.284713 9.222035 2.844764 2.198519 11.210751 10.975607 1.106462 12.223947 13.262365 12.409711 6.845361 7.062433 5.206112 5.504766 7.792875 8.003585 4.473584 4.811078 9.484890 9.331962 2.618398 3.166654 3.108343 2.548057 10.697982 1.787023 1.785656 0.000000 4.816397 4.544097 5.207980 2.100273 2.100937 6.758948 7.706998 5.780473 8.833696 5.159935 9.925323 11.120512 3.261835 5.476637 12.275200 3.830939 3.304907 1.092503 7.487352 6.356146 8.277764 7.253551 6.495000 5.140004 9.399687 8.514000 4.617877 6.082175 10.384503 9.581201 10.858439 11.573605 6.531194 13.135728 12.034072 12.689683 0.000000 1.1142881 0.0901192 0.0878578 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 56379 LenC2= 8874 LenP2D= 27963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.21D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1184.43088009731 -1184.46844651151 -0.037566414199 -1184.70934631654 -0.240899805022 -1184.72085834434 -0.011512027801 -1184.77435375079 -0.053495406456 -1184.77770720477 -0.003353453976 -1184.77796643842 -0.000259233654 -1184.77803838134 -0.000071942919 -1184.77804087194 -0.000002490599 -1184.77787908313 0.000161788807 -1184.77787934534 -0.000000262210 -1184.77787922352 0.000000121827 -1184.77787948117 -0.000000257652 -1184.77787948901 -0.000000007838 -1184.77787948912 -0.000000000111 -1184.77787948921 -0.000000000088 -1184.77787948917 0.000000000031 -1184.77787949 17 1.180183645874e+03 -5.385193135698e+03 1.716015009402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35179937e+00 5.58041769e-01 6.59747751e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037740240 0.014477583 -0.025016166 0.006280650 0.004185448 -0.001407037 0.004439430 0.006242617 -0.005452919 -0.013795622 0.012368344 0.001696921 -0.004913371 -0.008061940 0.005921952 0.001228970 -0.001069879 -0.003470966 -0.000617300 0.000257013 0.004925098 0.000696151 -0.002092271 0.000907527 0.000835826 -0.000913034 -0.005535634 0.002499895 -0.001507098 0.004927432 -0.002078978 0.000411256 0.005160910 -0.000981310 -0.000240254 -0.000380548 0.014290855 -0.005659860 -0.003327544 0.001393125 -0.021818974 0.009787247 -0.006263004 -0.000654196 0.001089329 -0.015965061 0.000951829 0.007341110 -0.035082999 -0.010582273 0.021937658 0.011547764 -0.001879885 -0.005194273 -0.000270932 0.001906847 -0.000222572 0.000254860 -0.001196214 -0.000286934 -0.000132947 0.001940608 -0.000035296 0.000257935 -0.001411033 0.000641012 0.000019861 0.002061626 0.001320649 0.000410258 0.000652069 0.002601323 -0.000199359 0.002002622 -0.000256382 0.000267462 -0.001827064 0.000126300 0.002160657 0.005504203 -0.007168467 0.000910619 -0.003273758 -0.003302733 -0.000212371 0.002161735 -0.000307130 0.000264767 -0.002012611 0.000331390 0.001020985 -0.001026019 0.000210063 0.000751359 0.001325042 -0.000043291 -0.001438763 0.003182538 -0.000319197 -0.006548713 -0.000463979 0.002177382 0.001864881 -0.005906318 -0.002717215 0.000520061 0.005195682 -0.004380956 -0.001155881 0.006769599 -0.002278045 0.037740240 0.007675227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.78629179764 -1184.78635906631 -0.000067268673 -1184.78635859715 0.000000469164 -1184.78625709954 0.000101497613 -1184.78625667100 0.000000428540 -1184.78625736439 -0.000000693391 -1184.78625747656 -0.000000112175 -1184.78625749613 -0.000000019570 -1184.78625749681 -0.000000000672 -1184.78625749696 -0.000000000151 -1184.78625749697 -0.000000000010 -1184.78625750 11 1.179947811069e+03 -5.368327756434e+03 1.707683324318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707844 -14.088276 -14.033276 -14.026440 -14.021905 -10.016193 -9.999782 -9.990881 -9.985492 -9.966644 -9.965710 -9.917632 -9.908963 -9.900493 -9.895398 -9.892600 -9.891938 -9.882891 -9.186657 -7.012564 -6.999284 -6.997672 -0.979209 -0.926407 -0.864557 -0.836796 -0.776340 -0.748053 -0.726027 -0.717826 -0.692099 -0.652919 -0.625186 -0.614859 -0.605034 -0.557770 -0.544000 -0.529427 -0.516953 -0.513586 -0.498932 -0.460783 -0.445763 -0.443792 -0.432213 -0.423571 -0.411428 -0.399975 -0.392973 -0.388884 -0.383163 -0.370950 -0.361070 -0.356513 -0.338748 -0.334690 -0.329267 -0.326784 -0.305430 -0.303320 -0.289090 -0.286840 -0.281836 -0.279039 -0.278311 -0.273430 -0.270309 -0.257034 -0.247757 -0.237789 -0.222805 -0.096425 -0.064608 -0.029406 -0.016749 0.060008 0.066440 0.071864 0.072574 0.083723 0.085714 0.090664 0.103103 0.108131 0.113676 0.121959 0.130664 0.137415 0.142120 0.142428 0.146812 0.153603 0.159926 0.163209 0.170408 0.174993 0.175240 0.178422 0.186601 0.189460 0.197446 0.200573 0.204394 0.213007 0.222441 0.229758 0.231814 0.234347 0.242612 0.245547 0.251878 0.254730 0.269926 0.273688 0.274631 0.277589 0.287757 0.291083 0.294622 0.300683 0.307663 0.309624 0.315225 0.324942 0.335064 0.338712 0.349993 0.355205 0.356151 0.368841 0.377198 0.388460 0.399680 0.403940 0.405567 0.411405 0.430918 0.440433 0.444866 0.458719 0.478025 0.483559 0.484169 0.494799 0.496258 0.508485 0.525335 0.531854 0.541148 0.557621 0.564927 0.577173 0.603901 0.614747 0.625744 0.651603 0.663458 0.674318 0.679141 0.692554 0.715397 0.718951 0.760692 0.775205 0.799796 0.811905 0.826034 0.834810 0.862315 0.869132 0.890881 0.912627 0.922137 0.942594 0.958192 0.969312 0.975297 0.983317 1.002060 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74386 1.22398 0.97508 1.00958 1.09846 0.90588 1.78785 1.80240 1.79673 0.22848 0.22704 0.22799 0.73338 0.92214 0.84413 0.66989 0.92906 0.85417 1.15923 0.83096 0.83293 0.70227 1.00665 0.98960 1.08450 0.14697 0.06967 0.32557 1.15987 0.83019 0.89577 0.77720 0.98399 0.96798 0.93839 0.08764 0.11712 0.27614 1.15976 0.83031 0.89000 0.73350 1.06363 0.93200 0.93270 0.20043 -0.02272 0.28665 1.15973 0.83037 0.88749 0.72258 1.04073 1.01815 0.87919 0.15553 0.06340 0.18249 1.17430 0.81423 0.72280 0.62417 0.85437 0.91716 0.88360 0.04226 0.19382 0.13917 1.17431 0.81422 0.72346 0.62254 0.85995 0.91591 0.87643 0.05451 0.20862 0.13759 1.17430 0.81421 0.72563 0.61803 0.85589 0.92774 0.87594 0.04793 0.21508 0.12499 1.17431 0.81422 0.72390 0.61877 0.85912 0.91371 0.87917 0.05189 0.19560 0.14173 1.17431 0.81421 0.73354 0.66280 0.76156 0.97487 0.90140 0.03954 0.20907 0.13037 1.17432 0.81424 0.72484 0.61272 0.86026 0.91308 0.87655 0.04472 0.19538 0.13805 1.17431 0.81428 0.72447 0.60746 0.85461 0.91484 0.87960 0.05876 0.19187 0.13593 1.17429 0.81408 0.77048 0.26127 0.86895 0.86919 0.85549 0.10045 -0.03187 0.18883 1.17443 0.81417 0.78245 0.43897 0.86245 0.90127 0.79979 0.12257 0.13224 0.18217 1.17426 0.81436 0.72490 0.68473 0.89169 0.91476 0.89279 0.18234 0.22889 0.18627 1.17427 0.81400 0.76029 0.33584 0.90166 0.86762 0.85358 -0.06172 0.03108 0.19300 1.17444 0.81404 0.75054 0.67791 0.82574 0.89920 0.80270 0.07948 0.12440 0.15440 1.17446 0.81423 0.78389 0.47879 0.81521 0.94750 0.79375 0.19652 0.15698 0.19875 0.51347 0.29150 0.51305 0.28351 0.51361 0.28945 0.51343 0.28571 0.51342 0.27538 0.51201 0.25868 0.51360 0.29550 0.51349 0.29367 0.50883 0.23752 0.51280 0.26143 0.51347 0.29732 0.51341 0.29652 0.51410 0.29011 0.51415 0.29086 0.51118 0.21592 0.51127 0.27192 0.51084 0.27861 0.51088 0.27911 0.51359 0.23130 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 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.019893 -0.148354 -0.034293 -0.006255 0.060350 -0.365876 -0.387530 -0.379731 -0.372422 -0.401671 -0.354144 -0.356133 0.128839 -0.210503 -0.694997 0.130393 -0.302839 -0.360082 0.195028 0.203443 0.196938 0.200860 0.211206 0.229311 0.190902 0.192837 0.253649 0.225770 0.189203 0.190071 0.195784 0.194990 0.272895 0.216807 0.210546 0.210008 0.255108 0.00000 -2.49549223e+00 5.70664084e-01 7.36204050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3429 1.4505 1.8712 6.7704 -145.3347 -114.3660 -117.5792 -1.0407 6.4055 2.3591 -19.5747 11.3940 8.1808 -1.0407 6.4055 2.3591 -203.5645 6.1623 29.8399 -32.5034 6.6373 45.4302 -12.7952 -0.0806 18.7639 4.3081 -15493.1536 -843.5923 -563.0040 74.4756 200.3806 -35.2940 9.6993 120.1791 24.7623 -2701.1818 -2557.5966 -244.0199 -0.7386 83.8291 -17.7417 0 -1184.7862575 9.589E-9 1.337E-5 -14.5533453,8.471154,6.0821913,-0.773725,4.7623131,1.7539499 C01 [X(C13H19Cl1N4)] -2.4954922 0.5706641 0.736204 @ -0.000023802 -0.000001251 0.000017240 -0.000002534 0.000005846 -0.000005057 -0.000019226 0.000030073 0.000007680 -0.000029270 0.000024937 -0.000008626 -0.000028235 -0.000020445 0.000014699 -0.000001643 -0.000001980 0.000002359 -0.000000111 0.000001192 0.000002526 -0.000002599 0.000003171 0.000004393 -0.000000013 -0.000001848 -0.000000654 0.000005996 -0.000008595 0.000004771 -0.000001322 0.000001552 0.000001588 0.000002581 -0.000000785 -0.000004305 -0.000025271 -0.000022974 0.000024838 0.000014349 -0.000022183 0.000013724 0.000004310 0.000002385 -0.000003051 0.000039922 -0.000010731 -0.000007241 0.000008361 0.000044760 -0.000033382 0.000065667 -0.000008539 -0.000034054 0.000000160 -0.000006602 0.000005441 0.000000239 -0.000007645 -0.000001045 -0.000000875 0.000003375 0.000004288 0.000000094 0.000003735 -0.000003720 0.000000467 0.000001355 0.000005167 0.000001622 0.000001962 -0.000003494 -0.000000126 -0.000005683 0.000004355 0.000000476 -0.000005724 -0.000003154 -0.000001892 -0.000008255 -0.000001078 -0.000001212 -0.000006398 0.000010969 -0.000000771 0.000004451 0.000002533 0.000000153 0.000005101 -0.000005678 0.000000280 -0.000004717 -0.000004388 -0.000000510 -0.000005174 0.000003765 0.000004819 0.000003759 0.000008387 0.000000941 0.000000470 -0.000004514 -0.000001211 0.000006619 -0.000005532 -0.000001478 0.000004880 0.000002148 -0.000008335 -0.000000095 -0.000011898 247.61889999999988 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246971 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61889999999988 0 1 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10070.inp" -scrdir="/scratch/" chk=000246971-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 000246971 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 35 14 14 14 14 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 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000160 0.000043 0.066778 0.027724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.486686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.9103746288 226 520 226 71 71 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 37 37 37 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 0 247.61889999999988 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058947 0.000000 3.374762 2.307161 0.000000 4.644635 2.475182 3.646960 0.000000 2.716614 4.083097 3.770552 2.446127 0.000000 8.715097 3.879599 5.977996 4.975474 7.244934 0.000000 9.636468 5.090727 6.989760 6.072404 8.218047 1.545565 0.000000 7.223139 2.517622 4.498754 3.861718 5.941624 1.544835 2.573904 0.000000 11.100219 6.426162 8.430250 7.294958 9.548948 2.578417 1.545350 3.956989 0.000000 6.503295 1.477469 3.731678 3.099731 5.217522 2.556891 3.943440 1.544997 5.135251 0.000000 12.119790 7.671743 9.534171 8.489151 10.629830 3.962454 2.581456 5.155281 1.545413 6.485628 0.000000 13.559424 8.994030 10.944984 9.746134 11.966652 5.159526 3.964282 6.501563 2.581121 7.716304 1.545922 0.000000 4.101070 1.394139 2.338699 1.357743 2.710335 4.795789 5.927484 3.446178 7.269556 2.556022 8.467632 9.799618 0.000000 4.654008 1.402831 1.346755 3.563544 4.494341 4.795835 5.874639 3.391689 7.262790 2.591140 8.423285 9.791821 2.233512 0.000000 14.629525 10.247564 12.089449 10.972114 13.096902 6.502213 5.157611 7.731336 3.959949 9.045113 2.576184 1.543992 11.019716 10.983288 0.000000 2.805740 2.257322 1.403668 2.498145 2.402975 5.976149 7.018421 4.513211 8.439338 3.698396 9.565267 10.958730 1.441526 2.165947 12.120020 0.000000 1.811776 3.557686 2.602985 2.833717 1.342857 7.109715 8.096808 5.677654 9.508872 4.916090 10.591522 11.985125 2.397523 3.570505 13.111797 1.412335 0.000000 4.003867 3.615522 4.116089 1.362585 1.375691 6.281412 7.285441 5.139235 8.518293 4.437671 9.640317 10.907366 2.264412 4.436014 12.078087 2.739183 2.338715 0.000000 9.178986 4.170661 6.215744 5.600676 7.865955 1.110345 2.179432 2.185478 2.814854 2.780908 4.252766 5.286437 5.275867 4.929211 6.687502 6.392117 7.623352 6.950073 0.000000 8.903833 4.155733 6.399371 4.753430 7.142442 1.109652 2.178903 2.180099 2.795962 2.788903 4.242975 5.263375 4.859368 5.286250 6.670726 6.182704 7.197780 6.032264 1.777917 0.000000 9.667165 5.235970 6.886620 6.543028 8.537176 2.181474 1.109909 2.813366 2.180699 4.239811 2.808496 4.254963 6.187823 5.770456 5.276555 7.110214 8.255912 7.744403 2.527539 3.095234 0.000000 9.379006 5.204490 7.027741 5.816199 7.852592 2.180026 1.109661 2.790452 2.179758 4.232142 2.813054 4.250938 5.815563 6.055943 5.275739 6.897992 7.839518 6.912943 3.094748 2.540675 1.776134 0.000000 7.234729 2.777531 4.312634 4.540138 6.345791 2.184706 2.803963 1.108325 4.255202 2.182701 5.279382 6.693759 3.849905 3.187802 7.819891 4.626599 5.872641 5.743312 2.550266 3.098171 2.587135 3.105183 0.000000 6.882775 2.743604 4.571971 3.427700 5.417929 2.183069 2.821117 1.106909 4.251356 2.173343 5.288302 6.686917 3.245871 3.711959 7.821938 4.328833 5.305616 4.580938 3.100426 2.525382 3.168287 2.581865 1.780616 0.000000 11.475823 6.610795 8.609967 7.734085 10.030592 2.805228 2.181489 4.252868 1.110285 5.252033 2.179964 2.813221 7.598025 7.360606 4.251242 8.745174 9.904113 9.022123 2.584499 3.110910 2.540048 3.096150 4.464827 4.791448 0.000000 11.234278 6.588632 8.724217 7.132608 9.456071 2.808519 2.179707 4.239349 1.110138 5.250233 2.179390 2.804083 7.300358 7.588176 4.244451 8.574781 9.560704 8.321522 3.148038 2.567856 3.095596 2.531255 4.783310 4.425336 1.776312 0.000000 6.743501 2.085141 4.362138 2.724115 5.067139 2.797590 4.243839 2.185361 5.260832 1.104414 6.674176 7.799950 2.663149 3.401368 9.181085 4.012224 5.032842 4.072727 3.114669 2.572167 4.783985 4.442034 3.098503 2.524915 5.432416 5.139974 0.000000 7.080894 2.104810 4.063483 4.024467 6.033604 2.817355 4.253220 2.193821 5.287348 1.105722 6.691022 7.830785 3.354774 2.791652 9.204504 4.309691 5.607821 5.335266 2.584594 3.155260 4.438894 4.785338 2.539599 3.097602 5.169073 5.475137 1.789230 0.000000 12.154252 7.775584 9.466544 8.840535 10.888500 4.255342 2.817260 5.285909 2.181849 6.675110 1.110216 2.179874 8.660057 8.357478 2.802645 9.641511 10.723311 10.001265 4.441787 4.782500 2.587755 3.147995 5.174705 5.491002 2.533339 3.096250 7.034853 6.813299 0.000000 11.914026 7.747093 9.559097 8.310179 10.350762 4.251171 2.807065 5.265425 2.181271 6.665838 1.110151 2.179517 8.389951 8.548023 2.802006 9.475945 10.395401 9.364342 4.787635 4.444395 3.124127 2.581754 5.440875 5.163364 3.096286 2.539053 6.805180 7.041875 1.775988 0.000000 13.659123 9.102491 11.164052 9.615873 11.882496 5.271870 4.245293 6.669306 2.806352 7.785867 2.178101 1.109252 9.813336 10.027307 2.181615 11.053911 12.016280 10.744542 5.466526 5.139523 4.782648 4.433134 7.033611 6.789846 3.136156 2.571697 7.711615 7.952547 3.093399 2.532621 0.000000 13.869947 9.127488 11.085850 10.078123 12.354222 5.275820 4.252785 6.686242 2.807226 7.794440 2.178715 1.109295 10.045848 9.866321 2.182136 11.196922 12.301726 11.304304 5.167001 5.434761 4.451994 4.785679 6.830819 7.042868 2.582510 3.122834 7.915408 7.751572 2.534046 3.093572 1.774714 0.000000 5.528777 2.181185 2.156033 4.560514 5.578383 4.790743 5.807730 3.537287 7.139999 2.898371 8.272463 9.612886 3.271126 1.088633 10.789685 3.223578 4.609396 5.505962 4.721795 5.440518 5.548115 6.150560 3.081180 4.095722 7.105132 7.586555 3.866820 2.740948 8.097501 8.512898 9.941582 9.589359 0.000000 15.632690 11.167316 13.067665 11.861024 14.036692 7.355903 6.097165 8.661223 4.779153 9.912275 3.539532 2.204199 11.948088 11.933621 1.105516 13.087245 14.083122 12.976581 7.467998 7.444517 6.267862 6.262885 8.793081 8.786558 4.940790 4.930371 9.992416 10.023752 3.819671 3.817764 2.528742 2.530791 11.727193 0.000000 14.499543 10.342489 12.148966 10.871267 12.909562 6.718102 5.312428 7.843704 4.282044 9.212068 2.841911 2.198025 10.998601 11.118411 1.106452 12.089135 12.993198 11.895922 7.073361 6.834181 5.490324 5.196181 7.969291 7.777408 4.814911 4.469180 9.311948 9.498106 3.163359 2.614565 2.548223 3.108422 11.013787 1.787031 0.000000 14.702800 10.367538 12.079876 11.287447 13.350661 6.723731 5.321215 7.861073 4.284713 9.222035 2.844764 2.198519 11.210751 10.975607 1.106462 12.223947 13.262364 12.409711 6.845360 7.062433 5.206111 5.504766 7.792875 8.003585 4.473584 4.811079 9.484890 9.331962 2.618397 3.166654 3.108343 2.548058 10.697982 1.787024 1.785656 0.000000 4.816398 4.544096 5.207980 2.100273 2.100938 6.758949 7.706999 5.780473 8.833696 5.159935 9.925323 11.120512 3.261835 5.476637 12.275200 3.830940 3.304907 1.092503 7.487352 6.356145 8.277764 7.253551 6.495001 5.140004 9.399687 8.514000 4.617877 6.082175 10.384503 9.581201 10.858439 11.573605 6.531195 13.135728 12.034072 12.689682 0.000000 C13H19ClN4 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 0 247.61889999999988 AuxInfo=1/0/N:15,12,11,9,7,6,8,10,18,14,16,17,13,1,5,4,3,2/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37ClNN2N2N2CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s2s8;s9;s11;s2s4;s2s3;s12;s3s13;s1s5s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1142883 0.0901192 0.0878578 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= 56379 LenC2= 8874 LenP2D= 27963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.21D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1184.45646666766 -1184.47995455235 -0.023487884692 -1184.71577285447 -0.235818302121 -1184.72835799726 -0.012585142794 -1184.78338757995 -0.055029582683 -1184.78581362193 -0.002426041979 -1184.78610684969 -0.000293227760 -1184.78618089900 -0.000074049312 -1184.78618522100 -0.000004322006 -1184.78634392799 -0.000158706984 -1184.78634363390 0.000000294090 -1184.78634414359 -0.000000509690 -1184.78634423893 -0.000000095337 -1184.78634424753 -0.000000008607 -1184.78634424812 -0.000000000589 -1184.78634424820 -0.000000000075 -1184.78634424823 -0.000000000030 -1184.78634425 17 1.179947600811e+03 -5.368327551737e+03 1.707683232048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859172. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.43D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.88D+02 3.21D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.15D+00 2.37D-01. 110 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.45D-03 5.38D-03. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.57D-07 3.86D-05. 10 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.06D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.06D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.543 9.469 169.686 24.821 -8.623 123.691 366.545 22.631 353.554 73.856 -29.651 215.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2186.800S 2018-01-29T03:13:01.000+01:00 -100.70785 -14.08828 -14.03328 -14.02644 -14.02190 -10.01619 -9.99979 -9.99087 -9.98549 -9.96665 -9.96571 -9.91764 -9.90897 -9.90050 -9.89540 -9.89260 -9.89194 -9.88289 -9.18666 -7.01257 -6.99929 -6.99768 -0.97921 -0.92641 -0.86456 -0.83680 -0.77634 -0.74806 -0.72603 -0.71783 -0.69210 -0.65292 -0.62519 -0.61486 -0.60503 -0.55777 -0.54400 -0.52943 -0.51695 -0.51359 -0.49893 -0.46078 -0.44577 -0.44379 -0.43221 -0.42357 -0.41143 -0.39998 -0.39297 -0.38889 -0.38317 -0.37095 -0.36107 -0.35651 -0.33875 -0.33469 -0.32927 -0.32679 -0.30543 -0.30332 -0.28909 -0.28684 -0.28184 -0.27904 -0.27831 -0.27343 -0.27031 -0.25704 -0.24776 -0.23779 -0.22281 -0.09643 -0.06461 -0.02941 -0.01675 0.06000 0.06644 0.07186 0.07257 0.08372 0.08571 0.09066 0.10310 0.10813 0.11368 0.12196 0.13066 0.13741 0.14212 0.14242 0.14681 0.15360 0.15993 0.16321 0.17041 0.17499 0.17524 0.17842 0.18660 0.18947 0.19745 0.20057 0.20439 0.21299 0.22244 0.22976 0.23181 0.23435 0.24261 0.24554 0.25187 0.25473 0.26992 0.27368 0.27463 0.27759 0.28776 0.29108 0.29462 0.30068 0.30767 0.30962 0.31522 0.32493 0.33507 0.33871 0.35000 0.35520 0.35614 0.36882 0.37720 0.38846 0.39967 0.40394 0.40557 0.41139 0.43091 0.44043 0.44486 0.45872 0.47803 0.48355 0.48417 0.49479 0.49626 0.50848 0.52533 0.53185 0.54115 0.55762 0.56492 0.57718 0.60389 0.61475 0.62574 0.65160 0.66346 0.67434 0.67913 0.69256 0.71539 0.71896 0.76069 0.77520 0.79978 0.81191 0.82603 0.83482 0.86230 0.86913 0.89088 0.91262 0.92214 0.94259 0.95819 0.96931 0.97529 0.98331 1.00205 1.01443 1.03428 1.05111 1.07918 1.08370 1.08804 1.10029 1.11368 1.12942 1.14239 1.15486 1.16045 1.16354 1.17440 1.18457 1.19977 1.22549 1.29859 1.31711 1.35613 1.40160 1.41628 1.44919 1.48886 1.53705 5.87406 5.89769 5.90898 8.83219 22.32775 22.42974 22.47133 22.47422 22.52287 22.53960 22.56991 22.60362 22.63446 22.65617 22.66769 22.67243 22.67914 31.45150 31.48901 31.50236 31.53371 217.73618 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 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.019913 -0.148312 -0.034256 -0.006223 0.060356 -0.365909 -0.387569 -0.379822 -0.372451 -0.401709 -0.354182 -0.356124 0.128717 -0.210466 -0.695005 0.130365 -0.302867 -0.360079 0.195055 0.203467 0.196955 0.200884 0.211223 0.229354 0.190920 0.192851 0.253672 0.225796 0.189215 0.190089 0.195789 0.194988 0.272886 0.216810 0.210546 0.210009 0.255112 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 Cl N N N N C C C C C C C C C C C C C 0.019913 -0.148312 -0.034256 -0.006223 0.060356 0.032614 0.010270 0.060755 0.011320 0.077759 0.025122 0.034653 0.128717 0.062421 -0.057639 0.130365 -0.302867 -0.104967 0.00000 -2.50925883e+00 -4.99496547e-01 -7.40719796e-01 2.40542702e+02 9.46913956e+00 1.69685932e+02 2.48207815e+01 -8.62264891e+00 1.23690861e+02 -4.6968 -0.0010 0.0009 0.0019 2.7851 9.2065 16.6985 23.4112 44.4261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1440 23.3179 42.7365 49.1034 62.5485 89.3087 102.4318 113.2486 136.5529 149.6220 158.0012 182.4885 190.9602 227.6889 233.0714 261.5981 273.8872 308.0970 369.9195 385.7631 431.7471 476.0060 531.8458 546.1767 566.8847 626.3547 646.7689 652.2168 723.6201 731.2928 734.3002 749.4713 789.5973 791.2489 804.7670 846.7601 855.7680 888.5036 899.7440 914.6305 935.6277 988.9822 1007.4184 1013.5873 1047.0107 1060.2034 1074.6799 1077.1098 1079.9245 1103.9414 1122.0581 1148.6026 1181.7498 1189.6844 1210.4835 1221.5381 1236.7396 1262.9493 1264.5757 1282.8512 1283.6287 1288.6398 1295.7923 1296.9651 1302.3084 1305.7401 1334.3333 1344.4710 1355.1878 1358.2044 1364.0421 1372.6824 1389.3395 1399.4394 1443.2928 1462.6660 1463.1134 1467.6151 1469.7966 1474.6694 1476.7929 1480.5272 1486.6144 1489.7827 1505.1719 1565.4588 2951.8250 2954.2074 2956.3708 2963.7123 2969.6480 2972.6676 2982.0482 2987.6554 2995.6370 3006.3397 3011.5290 3023.2035 3037.5894 3048.4301 3069.1362 3072.2684 3081.9436 3185.6214 3228.6463 5.5724 6.6150 2.2125 2.3218 4.7504 1.7346 2.4270 6.4241 1.7862 2.1791 4.5015 6.2671 5.1293 1.1194 4.6715 3.7013 4.5838 3.7015 7.3652 6.7072 3.0220 3.2133 4.6284 5.8896 7.6539 7.0051 5.0563 6.6582 1.0630 1.0793 5.9999 1.1293 1.5451 3.0814 10.4019 1.5318 1.2672 1.9153 6.2723 1.4336 1.2557 4.4970 1.2854 3.1900 3.1515 2.8859 2.2480 2.3830 2.2189 5.4500 2.7969 4.2770 2.3055 2.0075 1.7478 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